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_Geom3d-213001/Gau-59528.inp -scrdir=/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom3d-213001/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 59529. 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_Geom3d-213001.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 06:50:04 2014, MaxMem= 1048576000 cpu: 0.3 (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 t0418.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -6.72833 -0.76388 1.34398 6 -5.93333 -0.02953 -0.78419 6 -6.87654 1.18596 -0.73244 6 -8.09268 0.96664 0.18546 6 -7.84623 -0.02505 1.26747 1 -7.24689 1.35285 -1.7866 1 -8.35902 1.95895 0.65927 1 -8.6239 -0.11453 2.04184 1 -6.31945 -0.77948 -1.54007 8 -5.6927 -0.72621 0.43324 8 -4.64932 0.32597 -1.26218 8 -6.22138 2.34561 -0.25992 1 -5.64003 2.64453 -0.97672 8 -9.15235 0.55587 -0.67277 1 -9.91844 0.38472 -0.11184 6 -6.45988 -1.68844 2.47756 8 -5.91818 -2.92594 2.3029 8 -6.73428 -1.43668 3.65185 6 -5.61692 -3.36898 0.97994 1 -5.41397 -4.46173 1.11221 1 -6.48672 -3.2032 0.30052 1 -4.71135 -2.83741 0.59364 6 -2.36792 -0.26865 -0.84565 6 -0.8442 1.55882 -0.92722 6 -1.78721 2.35358 -0.00076 6 -3.25813 2.06565 -0.35367 6 -3.57677 0.55786 -0.34877 1 -1.79062 -0.66375 0.04592 1 -1.5892 3.4554 -0.13908 1 -3.91525 2.58777 0.40288 1 -3.8248 0.23902 0.69851 1 -0.35452 2.19849 -1.7159 8 -1.49518 0.5294 -1.64706 8 0.10571 0.92298 -0.08788 8 -1.54424 2.1184 1.36751 1 -1.48644 1.16187 1.49879 8 -3.58452 2.66517 -1.59126 1 -3.24167 2.09071 -2.29109 6 -2.79105 -1.45581 -1.67879 8 -2.42502 -1.38237 -2.98762 8 -3.39035 -2.45594 -1.27868 6 -2.79535 -2.48765 -3.81654 1 -2.39017 -2.20763 -4.81997 1 -2.32858 -3.42602 -3.43199 1 -3.90648 -2.59188 -3.83716 6 2.4945 0.82927 -0.50177 6 3.27799 -0.75526 1.06965 6 2.48254 -1.77617 0.22382 6 1.08529 -1.23857 -0.14404 6 1.12349 0.18188 -0.75795 1 3.24848 0.36309 -1.2054 1 2.36586 -2.71491 0.83594 1 0.6114 -1.95098 -0.878 1 0.9349 0.13479 -1.86437 1 3.16011 -0.92343 2.17495 8 2.88663 0.58856 0.85277 8 4.62517 -0.77939 0.6264 8 3.1436 -2.05948 -0.99219 1 3.94645 -2.55491 -0.76614 8 0.2472 -1.28137 0.99273 1 0.49618 -0.54397 1.56855 6 2.51515 2.32032 -0.72035 8 3.53106 2.94147 -0.05404 8 1.78438 2.98913 -1.45179 6 3.60867 4.36465 -0.18897 1 3.80293 4.6318 -1.25536 1 2.65649 4.83184 0.15922 1 4.46751 4.64239 0.47029 6 6.78031 -1.6134 1.21398 6 7.23481 0.07889 -0.42487 6 6.68466 1.25217 0.40908 6 6.15849 0.74922 1.76509 6 5.62407 -0.6879 1.64308 1 7.3418 -1.96441 2.12879 1 5.85126 1.75346 -0.16165 1 7.00133 0.74864 2.51741 1 5.21795 -1.02797 2.6343 1 6.44026 -0.33913 -1.10527 8 7.75844 -0.95431 0.42621 8 8.34137 0.38268 -1.2094 1 9.00341 0.81676 -0.64941 8 7.7513 2.16543 0.59704 1 7.41857 2.86412 1.17573 8 5.20474 1.63034 2.30501 1 4.4721 1.71278 1.67217 6 6.26408 -2.83049 0.46831 8 6.88802 -3.23245 -0.66752 8 5.29848 -3.52423 0.79502 1 7.64419 -2.6509 -0.86198 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 06:50:04 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) 1.3422 estimate D2E/DX2 ! ! R2 R(1,10) 1.3796 estimate D2E/DX2 ! ! R3 R(1,16) 1.4872 estimate D2E/DX2 ! ! R4 R(2,3) 1.5394 estimate D2E/DX2 ! ! R5 R(2,9) 1.1326 estimate D2E/DX2 ! ! R6 R(2,10) 1.4232 estimate D2E/DX2 ! ! R7 R(2,11) 1.4155 estimate D2E/DX2 ! ! R8 R(3,4) 1.5394 estimate D2E/DX2 ! ! R9 R(3,6) 1.1297 estimate D2E/DX2 ! ! R10 R(3,12) 1.4133 estimate D2E/DX2 ! ! R11 R(4,5) 1.4883 estimate D2E/DX2 ! ! R12 R(4,7) 1.1314 estimate D2E/DX2 ! ! R13 R(4,14) 1.4241 estimate D2E/DX2 ! ! R14 R(5,8) 1.1011 estimate D2E/DX2 ! ! R15 R(11,27) 1.4277 estimate D2E/DX2 ! ! R16 R(12,13) 0.9701 estimate D2E/DX2 ! ! R17 R(14,15) 0.9648 estimate D2E/DX2 ! ! R18 R(16,17) 1.3621 estimate D2E/DX2 ! ! R19 R(16,18) 1.2319 estimate D2E/DX2 ! ! R20 R(17,19) 1.4273 estimate D2E/DX2 ! ! R21 R(19,20) 1.1193 estimate D2E/DX2 ! ! R22 R(19,21) 1.1161 estimate D2E/DX2 ! ! R23 R(19,22) 1.1189 estimate D2E/DX2 ! ! R24 R(23,27) 1.5464 estimate D2E/DX2 ! ! R25 R(23,28) 1.1333 estimate D2E/DX2 ! ! R26 R(23,33) 1.4286 estimate D2E/DX2 ! ! R27 R(23,39) 1.5108 estimate D2E/DX2 ! ! R28 R(24,25) 1.5425 estimate D2E/DX2 ! ! R29 R(24,32) 1.1274 estimate D2E/DX2 ! ! R30 R(24,33) 1.4148 estimate D2E/DX2 ! ! R31 R(24,34) 1.4181 estimate D2E/DX2 ! ! R32 R(25,26) 1.5398 estimate D2E/DX2 ! ! R33 R(25,29) 1.128 estimate D2E/DX2 ! ! R34 R(25,35) 1.4094 estimate D2E/DX2 ! ! R35 R(26,27) 1.5411 estimate D2E/DX2 ! ! R36 R(26,30) 1.13 estimate D2E/DX2 ! ! R37 R(26,37) 1.4134 estimate D2E/DX2 ! ! R38 R(27,31) 1.1225 estimate D2E/DX2 ! ! R39 R(34,50) 1.4262 estimate D2E/DX2 ! ! R40 R(35,36) 0.9672 estimate D2E/DX2 ! ! R41 R(37,38) 0.9681 estimate D2E/DX2 ! ! R42 R(39,40) 1.361 estimate D2E/DX2 ! ! R43 R(39,41) 1.2327 estimate D2E/DX2 ! ! R44 R(40,42) 1.4304 estimate D2E/DX2 ! ! R45 R(42,43) 1.1178 estimate D2E/DX2 ! ! R46 R(42,44) 1.1164 estimate D2E/DX2 ! ! R47 R(42,45) 1.1162 estimate D2E/DX2 ! ! R48 R(46,50) 1.5377 estimate D2E/DX2 ! ! R49 R(46,51) 1.1318 estimate D2E/DX2 ! ! R50 R(46,56) 1.4306 estimate D2E/DX2 ! ! R51 R(46,62) 1.5071 estimate D2E/DX2 ! ! R52 R(47,48) 1.5461 estimate D2E/DX2 ! ! R53 R(47,55) 1.1242 estimate D2E/DX2 ! ! R54 R(47,56) 1.4164 estimate D2E/DX2 ! ! R55 R(47,57) 1.4184 estimate D2E/DX2 ! ! R56 R(48,49) 1.5416 estimate D2E/DX2 ! ! R57 R(48,52) 1.1267 estimate D2E/DX2 ! ! R58 R(48,58) 1.4128 estimate D2E/DX2 ! ! R59 R(49,50) 1.5479 estimate D2E/DX2 ! ! R60 R(49,53) 1.1273 estimate D2E/DX2 ! ! R61 R(49,60) 1.413 estimate D2E/DX2 ! ! R62 R(50,54) 1.1234 estimate D2E/DX2 ! ! R63 R(57,73) 1.4282 estimate D2E/DX2 ! ! R64 R(58,59) 0.9701 estimate D2E/DX2 ! ! R65 R(60,61) 0.9682 estimate D2E/DX2 ! ! R66 R(62,63) 1.3645 estimate D2E/DX2 ! ! R67 R(62,64) 1.2314 estimate D2E/DX2 ! ! R68 R(63,65) 1.4317 estimate D2E/DX2 ! ! R69 R(65,66) 1.1164 estimate D2E/DX2 ! ! R70 R(65,67) 1.1163 estimate D2E/DX2 ! ! R71 R(65,68) 1.1178 estimate D2E/DX2 ! ! R72 R(69,73) 1.5419 estimate D2E/DX2 ! ! R73 R(69,74) 1.1293 estimate D2E/DX2 ! ! R74 R(69,79) 1.4183 estimate D2E/DX2 ! ! R75 R(69,86) 1.5178 estimate D2E/DX2 ! ! R76 R(70,71) 1.541 estimate D2E/DX2 ! ! R77 R(70,78) 1.1265 estimate D2E/DX2 ! ! R78 R(70,79) 1.4374 estimate D2E/DX2 ! ! R79 R(70,80) 1.3901 estimate D2E/DX2 ! ! R80 R(71,72) 1.539 estimate D2E/DX2 ! ! R81 R(71,75) 1.1276 estimate D2E/DX2 ! ! R82 R(71,82) 1.4167 estimate D2E/DX2 ! ! R83 R(72,73) 1.5381 estimate D2E/DX2 ! ! R84 R(72,76) 1.1298 estimate D2E/DX2 ! ! R85 R(72,84) 1.4062 estimate D2E/DX2 ! ! R86 R(73,77) 1.1239 estimate D2E/DX2 ! ! R87 R(80,81) 0.9697 estimate D2E/DX2 ! ! R88 R(82,83) 0.9663 estimate D2E/DX2 ! ! R89 R(84,85) 0.9716 estimate D2E/DX2 ! ! R90 R(86,87) 1.3568 estimate D2E/DX2 ! ! R91 R(86,88) 1.233 estimate D2E/DX2 ! ! R92 R(87,89) 0.9736 estimate D2E/DX2 ! ! A1 A(5,1,10) 124.9289 estimate D2E/DX2 ! ! A2 A(5,1,16) 122.4117 estimate D2E/DX2 ! ! A3 A(10,1,16) 112.6211 estimate D2E/DX2 ! ! A4 A(3,2,9) 109.6557 estimate D2E/DX2 ! ! A5 A(3,2,10) 117.4754 estimate D2E/DX2 ! ! A6 A(3,2,11) 111.6449 estimate D2E/DX2 ! ! A7 A(9,2,10) 107.7222 estimate D2E/DX2 ! ! A8 A(9,2,11) 104.4884 estimate D2E/DX2 ! ! A9 A(10,2,11) 104.9772 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.055 estimate D2E/DX2 ! ! A11 A(2,3,6) 106.6267 estimate D2E/DX2 ! ! A12 A(2,3,12) 112.0303 estimate D2E/DX2 ! ! A13 A(4,3,6) 108.5698 estimate D2E/DX2 ! ! A14 A(4,3,12) 106.486 estimate D2E/DX2 ! ! A15 A(6,3,12) 110.044 estimate D2E/DX2 ! ! A16 A(3,4,5) 113.4293 estimate D2E/DX2 ! ! A17 A(3,4,7) 108.1033 estimate D2E/DX2 ! ! A18 A(3,4,14) 105.64 estimate D2E/DX2 ! ! A19 A(5,4,7) 108.5987 estimate D2E/DX2 ! ! A20 A(5,4,14) 111.663 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.28 estimate D2E/DX2 ! ! A22 A(1,5,4) 123.1054 estimate D2E/DX2 ! ! A23 A(1,5,8) 120.2269 estimate D2E/DX2 ! ! A24 A(4,5,8) 116.6464 estimate D2E/DX2 ! ! A25 A(1,10,2) 116.8169 estimate D2E/DX2 ! ! A26 A(2,11,27) 120.4119 estimate D2E/DX2 ! ! A27 A(3,12,13) 106.4754 estimate D2E/DX2 ! ! A28 A(4,14,15) 106.9552 estimate D2E/DX2 ! ! A29 A(1,16,17) 122.6046 estimate D2E/DX2 ! ! A30 A(1,16,18) 124.0073 estimate D2E/DX2 ! ! A31 A(17,16,18) 113.358 estimate D2E/DX2 ! ! A32 A(16,17,19) 118.9983 estimate D2E/DX2 ! ! A33 A(17,19,20) 103.4015 estimate D2E/DX2 ! ! A34 A(17,19,21) 110.7107 estimate D2E/DX2 ! ! A35 A(17,19,22) 110.0828 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.9938 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.97 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.4882 estimate D2E/DX2 ! ! A39 A(27,23,28) 109.3764 estimate D2E/DX2 ! ! A40 A(27,23,33) 111.0539 estimate D2E/DX2 ! ! A41 A(27,23,39) 112.2242 estimate D2E/DX2 ! ! A42 A(28,23,33) 108.9593 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.6121 estimate D2E/DX2 ! ! A44 A(33,23,39) 107.4999 estimate D2E/DX2 ! ! A45 A(25,24,32) 113.1648 estimate D2E/DX2 ! ! A46 A(25,24,33) 113.5284 estimate D2E/DX2 ! ! A47 A(25,24,34) 106.561 estimate D2E/DX2 ! ! A48 A(32,24,33) 104.8781 estimate D2E/DX2 ! ! A49 A(32,24,34) 112.179 estimate D2E/DX2 ! ! A50 A(33,24,34) 106.4454 estimate D2E/DX2 ! ! A51 A(24,25,26) 110.4873 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.8041 estimate D2E/DX2 ! ! A53 A(24,25,35) 113.0619 estimate D2E/DX2 ! ! A54 A(26,25,29) 108.7979 estimate D2E/DX2 ! ! A55 A(26,25,35) 110.8524 estimate D2E/DX2 ! ! A56 A(29,25,35) 104.5824 estimate D2E/DX2 ! ! A57 A(25,26,27) 112.3168 estimate D2E/DX2 ! ! A58 A(25,26,30) 108.4014 estimate D2E/DX2 ! ! A59 A(25,26,37) 109.9966 estimate D2E/DX2 ! ! A60 A(27,26,30) 109.2516 estimate D2E/DX2 ! ! A61 A(27,26,37) 111.7185 estimate D2E/DX2 ! ! A62 A(30,26,37) 104.8317 estimate D2E/DX2 ! ! A63 A(11,27,23) 107.1503 estimate D2E/DX2 ! ! A64 A(11,27,26) 108.1917 estimate D2E/DX2 ! ! A65 A(11,27,31) 112.6294 estimate D2E/DX2 ! ! A66 A(23,27,26) 111.1169 estimate D2E/DX2 ! ! A67 A(23,27,31) 108.7051 estimate D2E/DX2 ! ! A68 A(26,27,31) 109.0602 estimate D2E/DX2 ! ! A69 A(23,33,24) 113.7118 estimate D2E/DX2 ! ! A70 A(24,34,50) 115.6526 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.8835 estimate D2E/DX2 ! ! A72 A(26,37,38) 107.4273 estimate D2E/DX2 ! ! A73 A(23,39,40) 114.3676 estimate D2E/DX2 ! ! A74 A(23,39,41) 126.492 estimate D2E/DX2 ! ! A75 A(40,39,41) 119.1213 estimate D2E/DX2 ! ! A76 A(39,40,42) 116.4857 estimate D2E/DX2 ! ! A77 A(40,42,43) 103.4621 estimate D2E/DX2 ! ! A78 A(40,42,44) 109.977 estimate D2E/DX2 ! ! A79 A(40,42,45) 109.913 estimate D2E/DX2 ! ! A80 A(43,42,44) 111.6072 estimate D2E/DX2 ! ! A81 A(43,42,45) 111.5708 estimate D2E/DX2 ! ! A82 A(44,42,45) 110.1258 estimate D2E/DX2 ! ! A83 A(50,46,51) 108.4808 estimate D2E/DX2 ! ! A84 A(50,46,56) 109.3482 estimate D2E/DX2 ! ! A85 A(50,46,62) 113.8649 estimate D2E/DX2 ! ! A86 A(51,46,56) 109.6792 estimate D2E/DX2 ! ! A87 A(51,46,62) 107.9521 estimate D2E/DX2 ! ! A88 A(56,46,62) 107.46 estimate D2E/DX2 ! ! A89 A(48,47,55) 112.6531 estimate D2E/DX2 ! ! A90 A(48,47,56) 113.6132 estimate D2E/DX2 ! ! A91 A(48,47,57) 107.8459 estimate D2E/DX2 ! ! A92 A(55,47,56) 105.2778 estimate D2E/DX2 ! ! A93 A(55,47,57) 113.8462 estimate D2E/DX2 ! ! A94 A(56,47,57) 103.3396 estimate D2E/DX2 ! ! A95 A(47,48,49) 111.5051 estimate D2E/DX2 ! ! A96 A(47,48,52) 107.831 estimate D2E/DX2 ! ! A97 A(47,48,58) 111.2571 estimate D2E/DX2 ! ! A98 A(49,48,52) 109.0449 estimate D2E/DX2 ! ! A99 A(49,48,58) 106.7767 estimate D2E/DX2 ! ! A100 A(52,48,58) 110.4247 estimate D2E/DX2 ! ! A101 A(48,49,50) 113.0961 estimate D2E/DX2 ! ! A102 A(48,49,53) 108.42 estimate D2E/DX2 ! ! A103 A(48,49,60) 109.5757 estimate D2E/DX2 ! ! A104 A(50,49,53) 109.3948 estimate D2E/DX2 ! ! A105 A(50,49,60) 111.1934 estimate D2E/DX2 ! ! A106 A(53,49,60) 104.7933 estimate D2E/DX2 ! ! A107 A(34,50,46) 109.8295 estimate D2E/DX2 ! ! A108 A(34,50,49) 105.8365 estimate D2E/DX2 ! ! A109 A(34,50,54) 111.3904 estimate D2E/DX2 ! ! A110 A(46,50,49) 110.0159 estimate D2E/DX2 ! ! A111 A(46,50,54) 109.355 estimate D2E/DX2 ! ! A112 A(49,50,54) 110.3663 estimate D2E/DX2 ! ! A113 A(46,56,47) 112.3571 estimate D2E/DX2 ! ! A114 A(47,57,73) 116.1505 estimate D2E/DX2 ! ! A115 A(48,58,59) 106.804 estimate D2E/DX2 ! ! A116 A(49,60,61) 107.6314 estimate D2E/DX2 ! ! A117 A(46,62,63) 112.9383 estimate D2E/DX2 ! ! A118 A(46,62,64) 127.9782 estimate D2E/DX2 ! ! A119 A(63,62,64) 118.9893 estimate D2E/DX2 ! ! A120 A(62,63,65) 116.5425 estimate D2E/DX2 ! ! A121 A(63,65,66) 109.7152 estimate D2E/DX2 ! ! A122 A(63,65,67) 109.9007 estimate D2E/DX2 ! ! A123 A(63,65,68) 103.4781 estimate D2E/DX2 ! ! A124 A(66,65,67) 110.2567 estimate D2E/DX2 ! ! A125 A(66,65,68) 111.7297 estimate D2E/DX2 ! ! A126 A(67,65,68) 111.5574 estimate D2E/DX2 ! ! A127 A(73,69,74) 109.5092 estimate D2E/DX2 ! ! A128 A(73,69,79) 113.1269 estimate D2E/DX2 ! ! A129 A(73,69,86) 111.2826 estimate D2E/DX2 ! ! A130 A(74,69,79) 104.5643 estimate D2E/DX2 ! ! A131 A(74,69,86) 108.5319 estimate D2E/DX2 ! ! A132 A(79,69,86) 109.5303 estimate D2E/DX2 ! ! A133 A(71,70,78) 110.9514 estimate D2E/DX2 ! ! A134 A(71,70,79) 110.9107 estimate D2E/DX2 ! ! A135 A(71,70,80) 115.0388 estimate D2E/DX2 ! ! A136 A(78,70,79) 110.3558 estimate D2E/DX2 ! ! A137 A(78,70,80) 107.559 estimate D2E/DX2 ! ! A138 A(79,70,80) 101.6116 estimate D2E/DX2 ! ! A139 A(70,71,72) 110.4909 estimate D2E/DX2 ! ! A140 A(70,71,75) 109.173 estimate D2E/DX2 ! ! A141 A(70,71,82) 107.0862 estimate D2E/DX2 ! ! A142 A(72,71,75) 109.7882 estimate D2E/DX2 ! ! A143 A(72,71,82) 110.5588 estimate D2E/DX2 ! ! A144 A(75,71,82) 109.6952 estimate D2E/DX2 ! ! A145 A(71,72,73) 110.7464 estimate D2E/DX2 ! ! A146 A(71,72,76) 109.3802 estimate D2E/DX2 ! ! A147 A(71,72,84) 111.4321 estimate D2E/DX2 ! ! A148 A(73,72,76) 108.1527 estimate D2E/DX2 ! ! A149 A(73,72,84) 112.3488 estimate D2E/DX2 ! ! A150 A(76,72,84) 104.515 estimate D2E/DX2 ! ! A151 A(57,73,69) 106.7329 estimate D2E/DX2 ! ! A152 A(57,73,72) 111.0589 estimate D2E/DX2 ! ! A153 A(57,73,77) 110.8366 estimate D2E/DX2 ! ! A154 A(69,73,72) 108.8049 estimate D2E/DX2 ! ! A155 A(69,73,77) 109.5596 estimate D2E/DX2 ! ! A156 A(72,73,77) 109.774 estimate D2E/DX2 ! ! A157 A(69,79,70) 114.3092 estimate D2E/DX2 ! ! A158 A(70,80,81) 108.3843 estimate D2E/DX2 ! ! A159 A(71,82,83) 106.6372 estimate D2E/DX2 ! ! A160 A(72,84,85) 108.3308 estimate D2E/DX2 ! ! A161 A(69,86,87) 119.4985 estimate D2E/DX2 ! ! A162 A(69,86,88) 125.9669 estimate D2E/DX2 ! ! A163 A(87,86,88) 114.5345 estimate D2E/DX2 ! ! A164 A(86,87,89) 110.3292 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -1.5027 estimate D2E/DX2 ! ! D2 D(10,1,5,8) -179.7658 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 176.0795 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -2.1836 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -11.3516 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 170.8596 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 138.8157 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -39.0526 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -43.3316 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 138.8001 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 83.543 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -35.686 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -156.1306 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -39.8288 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -159.0578 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 80.4976 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -161.1443 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 79.6267 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -40.8179 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 32.3759 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -91.9708 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 157.0901 estimate D2E/DX2 ! ! D23 D(3,2,11,27) 98.8855 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -142.6697 estimate D2E/DX2 ! ! D25 D(10,2,11,27) -29.4296 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 25.9917 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 146.4802 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -96.631 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 144.0933 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -95.4182 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 21.4705 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -97.4502 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 23.0383 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 139.927 estimate D2E/DX2 ! ! D35 D(2,3,12,13) 73.3234 estimate D2E/DX2 ! ! D36 D(4,3,12,13) -162.5983 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -45.1144 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -7.0635 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 171.2575 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -127.2713 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 51.0496 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 112.1636 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -69.5155 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 178.179 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 54.4349 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -65.7311 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 130.4028 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -109.7104 estimate D2E/DX2 ! ! D49 D(2,11,27,31) 10.9137 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -1.2014 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 176.8738 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -167.7924 estimate D2E/DX2 ! ! D53 D(16,17,19,21) -48.857 estimate D2E/DX2 ! ! D54 D(16,17,19,22) 73.5989 estimate D2E/DX2 ! ! D55 D(28,23,27,11) -144.2477 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 97.755 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -22.2683 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 95.4593 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -22.538 estimate D2E/DX2 ! ! D60 D(33,23,27,31) -142.5613 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -24.8957 estimate D2E/DX2 ! ! D62 D(39,23,27,26) -142.893 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 97.0837 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 66.76 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -53.7799 estimate D2E/DX2 ! ! D66 D(39,23,33,24) -170.1245 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 113.3584 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -68.2612 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -126.2619 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 52.1185 estimate D2E/DX2 ! ! D71 D(33,23,39,40) -9.0355 estimate D2E/DX2 ! ! D72 D(33,23,39,41) 169.345 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 105.0069 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -14.3737 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -130.098 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -14.3929 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -133.7734 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 110.5023 estimate D2E/DX2 ! ! D79 D(34,24,25,26) -131.2401 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 109.3794 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -6.3449 estimate D2E/DX2 ! ! D82 D(25,24,33,23) -46.0003 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -170.0287 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 70.9144 estimate D2E/DX2 ! ! D85 D(25,24,34,50) -176.9425 estimate D2E/DX2 ! ! D86 D(32,24,34,50) -52.5802 estimate D2E/DX2 ! ! D87 D(33,24,34,50) 61.5895 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 54.054 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 174.8629 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -71.0487 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 173.4382 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -65.7528 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 48.3356 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -72.0892 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 48.7197 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 162.8081 estimate D2E/DX2 ! ! D97 D(24,25,35,36) -48.0924 estimate D2E/DX2 ! ! D98 D(26,25,35,36) 76.6046 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -166.3054 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -152.0088 estimate D2E/DX2 ! ! D101 D(25,26,27,23) -34.644 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 85.1683 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 87.6732 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -154.962 estimate D2E/DX2 ! ! D105 D(30,26,27,31) -35.1498 estimate D2E/DX2 ! ! D106 D(37,26,27,11) -27.8563 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 89.5085 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -150.6792 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 79.455 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -45.9897 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -164.1943 estimate D2E/DX2 ! ! D112 D(24,34,50,46) 115.1373 estimate D2E/DX2 ! ! D113 D(24,34,50,49) -126.1448 estimate D2E/DX2 ! ! D114 D(24,34,50,54) -6.1697 estimate D2E/DX2 ! ! D115 D(23,39,40,42) 179.6018 estimate D2E/DX2 ! ! D116 D(41,39,40,42) 1.0922 estimate D2E/DX2 ! ! D117 D(39,40,42,43) -179.6536 estimate D2E/DX2 ! ! D118 D(39,40,42,44) -60.3193 estimate D2E/DX2 ! ! D119 D(39,40,42,45) 61.0852 estimate D2E/DX2 ! ! D120 D(51,46,50,34) -168.4127 estimate D2E/DX2 ! ! D121 D(51,46,50,49) 75.4768 estimate D2E/DX2 ! ! D122 D(51,46,50,54) -45.8919 estimate D2E/DX2 ! ! D123 D(56,46,50,34) 72.0049 estimate D2E/DX2 ! ! D124 D(56,46,50,49) -44.1057 estimate D2E/DX2 ! ! D125 D(56,46,50,54) -165.4744 estimate D2E/DX2 ! ! D126 D(62,46,50,34) -48.1989 estimate D2E/DX2 ! ! D127 D(62,46,50,49) -164.3094 estimate D2E/DX2 ! ! D128 D(62,46,50,54) 74.3218 estimate D2E/DX2 ! ! D129 D(50,46,56,47) 73.1043 estimate D2E/DX2 ! ! D130 D(51,46,56,47) -45.7369 estimate D2E/DX2 ! ! D131 D(62,46,56,47) -162.8431 estimate D2E/DX2 ! ! D132 D(50,46,62,63) 157.6938 estimate D2E/DX2 ! ! D133 D(50,46,62,64) -25.9124 estimate D2E/DX2 ! ! D134 D(51,46,62,63) -81.7954 estimate D2E/DX2 ! ! D135 D(51,46,62,64) 94.5984 estimate D2E/DX2 ! ! D136 D(56,46,62,63) 36.4332 estimate D2E/DX2 ! ! D137 D(56,46,62,64) -147.1729 estimate D2E/DX2 ! ! D138 D(55,47,48,49) 93.3745 estimate D2E/DX2 ! ! D139 D(55,47,48,52) -26.3059 estimate D2E/DX2 ! ! D140 D(55,47,48,58) -147.5364 estimate D2E/DX2 ! ! D141 D(56,47,48,49) -26.2338 estimate D2E/DX2 ! ! D142 D(56,47,48,52) -145.9142 estimate D2E/DX2 ! ! D143 D(56,47,48,58) 92.8553 estimate D2E/DX2 ! ! D144 D(57,47,48,49) -140.1423 estimate D2E/DX2 ! ! D145 D(57,47,48,52) 100.1772 estimate D2E/DX2 ! ! D146 D(57,47,48,58) -21.0533 estimate D2E/DX2 ! ! D147 D(48,47,56,46) -34.2692 estimate D2E/DX2 ! ! D148 D(55,47,56,46) -157.9908 estimate D2E/DX2 ! ! D149 D(57,47,56,46) 82.3076 estimate D2E/DX2 ! ! D150 D(48,47,57,73) -140.2048 estimate D2E/DX2 ! ! D151 D(55,47,57,73) -14.4238 estimate D2E/DX2 ! ! D152 D(56,47,57,73) 99.2101 estimate D2E/DX2 ! ! D153 D(47,48,49,50) 50.4048 estimate D2E/DX2 ! ! D154 D(47,48,49,53) 171.9073 estimate D2E/DX2 ! ! D155 D(47,48,49,60) -74.2603 estimate D2E/DX2 ! ! D156 D(52,48,49,50) 169.3647 estimate D2E/DX2 ! ! D157 D(52,48,49,53) -69.1329 estimate D2E/DX2 ! ! D158 D(52,48,49,60) 44.6995 estimate D2E/DX2 ! ! D159 D(58,48,49,50) -71.3166 estimate D2E/DX2 ! ! D160 D(58,48,49,53) 50.1858 estimate D2E/DX2 ! ! D161 D(58,48,49,60) 164.0182 estimate D2E/DX2 ! ! D162 D(47,48,58,59) 68.9217 estimate D2E/DX2 ! ! D163 D(49,48,58,59) -169.2003 estimate D2E/DX2 ! ! D164 D(52,48,58,59) -50.7794 estimate D2E/DX2 ! ! D165 D(48,49,50,34) -133.4714 estimate D2E/DX2 ! ! D166 D(48,49,50,46) -14.8771 estimate D2E/DX2 ! ! D167 D(48,49,50,54) 105.8853 estimate D2E/DX2 ! ! D168 D(53,49,50,34) 105.5768 estimate D2E/DX2 ! ! D169 D(53,49,50,46) -135.8288 estimate D2E/DX2 ! ! D170 D(53,49,50,54) -15.0665 estimate D2E/DX2 ! ! D171 D(60,49,50,34) -9.6901 estimate D2E/DX2 ! ! D172 D(60,49,50,46) 108.9043 estimate D2E/DX2 ! ! D173 D(60,49,50,54) -130.3334 estimate D2E/DX2 ! ! D174 D(48,49,60,61) 76.4167 estimate D2E/DX2 ! ! D175 D(50,49,60,61) -49.3457 estimate D2E/DX2 ! ! D176 D(53,49,60,61) -167.4301 estimate D2E/DX2 ! ! D177 D(47,57,73,69) 142.5529 estimate D2E/DX2 ! ! D178 D(47,57,73,72) -98.9934 estimate D2E/DX2 ! ! D179 D(47,57,73,77) 23.3124 estimate D2E/DX2 ! ! D180 D(46,62,63,65) -178.9298 estimate D2E/DX2 ! ! D181 D(64,62,63,65) 4.3195 estimate D2E/DX2 ! ! D182 D(62,63,65,66) -63.2768 estimate D2E/DX2 ! ! D183 D(62,63,65,67) 58.1138 estimate D2E/DX2 ! ! D184 D(62,63,65,68) 177.3623 estimate D2E/DX2 ! ! D185 D(74,69,73,57) -153.5689 estimate D2E/DX2 ! ! D186 D(74,69,73,72) 86.5139 estimate D2E/DX2 ! ! D187 D(74,69,73,77) -33.5032 estimate D2E/DX2 ! ! D188 D(79,69,73,57) 90.2369 estimate D2E/DX2 ! ! D189 D(79,69,73,72) -29.6803 estimate D2E/DX2 ! ! D190 D(79,69,73,77) -149.6974 estimate D2E/DX2 ! ! D191 D(86,69,73,57) -33.5766 estimate D2E/DX2 ! ! D192 D(86,69,73,72) -153.4938 estimate D2E/DX2 ! ! D193 D(86,69,73,77) 86.489 estimate D2E/DX2 ! ! D194 D(73,69,79,70) -33.1698 estimate D2E/DX2 ! ! D195 D(74,69,79,70) -152.2585 estimate D2E/DX2 ! ! D196 D(86,69,79,70) 91.5998 estimate D2E/DX2 ! ! D197 D(73,69,86,87) 135.3408 estimate D2E/DX2 ! ! D198 D(73,69,86,88) -44.6594 estimate D2E/DX2 ! ! D199 D(74,69,86,87) -104.0899 estimate D2E/DX2 ! ! D200 D(74,69,86,88) 75.9098 estimate D2E/DX2 ! ! D201 D(79,69,86,87) 9.508 estimate D2E/DX2 ! ! D202 D(79,69,86,88) -170.4922 estimate D2E/DX2 ! ! D203 D(78,70,71,72) 92.9221 estimate D2E/DX2 ! ! D204 D(78,70,71,75) -27.9134 estimate D2E/DX2 ! ! D205 D(78,70,71,82) -146.6092 estimate D2E/DX2 ! ! D206 D(79,70,71,72) -30.1047 estimate D2E/DX2 ! ! D207 D(79,70,71,75) -150.9402 estimate D2E/DX2 ! ! D208 D(79,70,71,82) 90.364 estimate D2E/DX2 ! ! D209 D(80,70,71,72) -144.7058 estimate D2E/DX2 ! ! D210 D(80,70,71,75) 94.4587 estimate D2E/DX2 ! ! D211 D(80,70,71,82) -24.2372 estimate D2E/DX2 ! ! D212 D(71,70,79,69) 66.4677 estimate D2E/DX2 ! ! D213 D(78,70,79,69) -56.9022 estimate D2E/DX2 ! ! D214 D(80,70,79,69) -170.7772 estimate D2E/DX2 ! ! D215 D(71,70,80,81) 50.8277 estimate D2E/DX2 ! ! D216 D(78,70,80,81) 175.0058 estimate D2E/DX2 ! ! D217 D(79,70,80,81) -69.0501 estimate D2E/DX2 ! ! D218 D(70,71,72,73) -30.566 estimate D2E/DX2 ! ! D219 D(70,71,72,76) 88.5389 estimate D2E/DX2 ! ! D220 D(70,71,72,84) -156.4048 estimate D2E/DX2 ! ! D221 D(75,71,72,73) 89.9023 estimate D2E/DX2 ! ! D222 D(75,71,72,76) -150.9928 estimate D2E/DX2 ! ! D223 D(75,71,72,84) -35.9365 estimate D2E/DX2 ! ! D224 D(82,71,72,73) -148.9351 estimate D2E/DX2 ! ! D225 D(82,71,72,76) -29.8302 estimate D2E/DX2 ! ! D226 D(82,71,72,84) 85.2261 estimate D2E/DX2 ! ! D227 D(70,71,82,83) -175.8091 estimate D2E/DX2 ! ! D228 D(72,71,82,83) -55.3837 estimate D2E/DX2 ! ! D229 D(75,71,82,83) 65.834 estimate D2E/DX2 ! ! D230 D(71,72,73,57) -55.4891 estimate D2E/DX2 ! ! D231 D(71,72,73,69) 61.7064 estimate D2E/DX2 ! ! D232 D(71,72,73,77) -178.4094 estimate D2E/DX2 ! ! D233 D(76,72,73,57) -175.3321 estimate D2E/DX2 ! ! D234 D(76,72,73,69) -58.1365 estimate D2E/DX2 ! ! D235 D(76,72,73,77) 61.7476 estimate D2E/DX2 ! ! D236 D(84,72,73,57) 69.8348 estimate D2E/DX2 ! ! D237 D(84,72,73,69) -172.9696 estimate D2E/DX2 ! ! D238 D(84,72,73,77) -53.0855 estimate D2E/DX2 ! ! D239 D(71,72,84,85) 58.7251 estimate D2E/DX2 ! ! D240 D(73,72,84,85) -66.2231 estimate D2E/DX2 ! ! D241 D(76,72,84,85) 176.7508 estimate D2E/DX2 ! ! D242 D(69,86,87,89) 0.6686 estimate D2E/DX2 ! ! D243 D(88,86,87,89) -179.3311 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 06:50:04 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 -6.728329 -0.763884 1.343979 2 6 0 -5.933334 -0.029533 -0.784191 3 6 0 -6.876541 1.185956 -0.732439 4 6 0 -8.092685 0.966643 0.185461 5 6 0 -7.846225 -0.025052 1.267467 6 1 0 -7.246889 1.352845 -1.786598 7 1 0 -8.359023 1.958949 0.659270 8 1 0 -8.623895 -0.114529 2.041840 9 1 0 -6.319454 -0.779479 -1.540069 10 8 0 -5.692696 -0.726211 0.433240 11 8 0 -4.649318 0.325971 -1.262175 12 8 0 -6.221380 2.345607 -0.259920 13 1 0 -5.640026 2.644533 -0.976719 14 8 0 -9.152347 0.555866 -0.672769 15 1 0 -9.918439 0.384719 -0.111838 16 6 0 -6.459881 -1.688438 2.477560 17 8 0 -5.918176 -2.925940 2.302905 18 8 0 -6.734284 -1.436680 3.651846 19 6 0 -5.616922 -3.368976 0.979942 20 1 0 -5.413967 -4.461733 1.112215 21 1 0 -6.486719 -3.203198 0.300524 22 1 0 -4.711354 -2.837409 0.593638 23 6 0 -2.367917 -0.268651 -0.845648 24 6 0 -0.844202 1.558820 -0.927219 25 6 0 -1.787205 2.353581 -0.000764 26 6 0 -3.258131 2.065651 -0.353671 27 6 0 -3.576771 0.557860 -0.348773 28 1 0 -1.790623 -0.663745 0.045919 29 1 0 -1.589201 3.455402 -0.139081 30 1 0 -3.915250 2.587772 0.402882 31 1 0 -3.824795 0.239019 0.698507 32 1 0 -0.354522 2.198488 -1.715895 33 8 0 -1.495175 0.529396 -1.647058 34 8 0 0.105711 0.922981 -0.087879 35 8 0 -1.544242 2.118402 1.367506 36 1 0 -1.486439 1.161872 1.498786 37 8 0 -3.584516 2.665166 -1.591256 38 1 0 -3.241666 2.090712 -2.291090 39 6 0 -2.791049 -1.455805 -1.678787 40 8 0 -2.425017 -1.382371 -2.987620 41 8 0 -3.390347 -2.455939 -1.278677 42 6 0 -2.795347 -2.487653 -3.816543 43 1 0 -2.390169 -2.207632 -4.819967 44 1 0 -2.328582 -3.426024 -3.431985 45 1 0 -3.906480 -2.591882 -3.837159 46 6 0 2.494502 0.829272 -0.501772 47 6 0 3.277993 -0.755262 1.069652 48 6 0 2.482537 -1.776167 0.223822 49 6 0 1.085286 -1.238569 -0.144038 50 6 0 1.123485 0.181875 -0.757954 51 1 0 3.248475 0.363088 -1.205397 52 1 0 2.365856 -2.714907 0.835937 53 1 0 0.611403 -1.950982 -0.877999 54 1 0 0.934899 0.134787 -1.864372 55 1 0 3.160114 -0.923425 2.174953 56 8 0 2.886630 0.588561 0.852771 57 8 0 4.625168 -0.779387 0.626397 58 8 0 3.143603 -2.059483 -0.992189 59 1 0 3.946450 -2.554905 -0.766144 60 8 0 0.247199 -1.281367 0.992733 61 1 0 0.496184 -0.543968 1.568553 62 6 0 2.515145 2.320321 -0.720354 63 8 0 3.531055 2.941471 -0.054042 64 8 0 1.784380 2.989133 -1.451786 65 6 0 3.608667 4.364652 -0.188971 66 1 0 3.802933 4.631805 -1.255355 67 1 0 2.656489 4.831836 0.159220 68 1 0 4.467509 4.642392 0.470288 69 6 0 6.780313 -1.613402 1.213981 70 6 0 7.234814 0.078889 -0.424865 71 6 0 6.684658 1.252166 0.409076 72 6 0 6.158490 0.749220 1.765091 73 6 0 5.624074 -0.687897 1.643078 74 1 0 7.341804 -1.964407 2.128789 75 1 0 5.851260 1.753457 -0.161652 76 1 0 7.001333 0.748636 2.517410 77 1 0 5.217945 -1.027971 2.634303 78 1 0 6.440255 -0.339126 -1.105271 79 8 0 7.758442 -0.954312 0.426213 80 8 0 8.341370 0.382682 -1.209399 81 1 0 9.003407 0.816762 -0.649411 82 8 0 7.751299 2.165429 0.597038 83 1 0 7.418570 2.864119 1.175733 84 8 0 5.204741 1.630341 2.305006 85 1 0 4.472098 1.712779 1.672166 86 6 0 6.264078 -2.830491 0.468311 87 8 0 6.888023 -3.232451 -0.667524 88 8 0 5.298480 -3.524231 0.795022 89 1 0 7.644189 -2.650897 -0.861981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1222416 0.0243291 0.0228799 Leave Link 202 at Sat Mar 29 06:50:04 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 7843.1420468563 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 06:50:04 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= 9.35D-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= 700 708 713 719 727 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 06:50:08 2014, MaxMem= 1048576000 cpu: 30.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 06:50:08 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= -2856.78238791288 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sat Mar 29 06:50:13 2014, MaxMem= 1048576000 cpu: 38.4 (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= -2855.86500046543 DIIS: error= 1.62D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.86500046543 IErMin= 1 ErrMin= 1.62D-02 ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D+00 BMatP= 1.36D+00 IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.177 Goal= None Shift= 0.000 GapD= 0.177 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.01D-03 MaxDP=2.26D-01 OVMax= 2.64D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.50D-03 CP: 9.94D-01 E= -2856.09397947359 Delta-E= -0.228979008156 Rises=F Damp=T DIIS: error= 9.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.09397947359 IErMin= 2 ErrMin= 9.44D-03 ErrMax= 9.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 1.36D+00 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.44D-02 Coeff-Com: 0.234D+00 0.766D+00 Coeff-En: 0.384D+00 0.616D+00 Coeff: 0.249D+00 0.751D+00 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=9.54D-04 MaxDP=7.66D-02 DE=-2.29D-01 OVMax= 2.23D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 8.18D-04 CP: 9.88D-01 6.77D-01 E= -2856.74928245666 Delta-E= -0.655302983074 Rises=F Damp=F DIIS: error= 1.20D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.74928245666 IErMin= 2 ErrMin= 9.44D-03 ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-01 BMatP= 2.36D-01 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: 0.783D-01 0.459D+00 0.463D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.689D-01 0.404D+00 0.527D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.40D-04 MaxDP=7.31D-02 DE=-6.55D-01 OVMax= 1.02D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.48D-04 CP: 9.92D-01 7.90D-01 3.80D-01 E= -2856.85685051175 Delta-E= -0.107568055095 Rises=F Damp=F DIIS: error= 7.29D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.85685051175 IErMin= 4 ErrMin= 7.29D-03 ErrMax= 7.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-02 BMatP= 1.76D-01 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.29D-02 Coeff-Com: 0.124D-01 0.120D+00 0.354D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.251D+00 0.749D+00 Coeff: 0.115D-01 0.111D+00 0.346D+00 0.531D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=3.26D-02 DE=-1.08D-01 OVMax= 3.82D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.18D-04 CP: 9.92D-01 7.50D-01 5.40D-01 5.00D-01 E= -2856.89312149272 Delta-E= -0.036270980971 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.89312149272 IErMin= 5 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 5.10D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: 0.191D-02 0.200D-01 0.144D+00 0.305D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.335D-02 0.997D+00 Coeff: 0.187D-02 0.196D-01 0.141D+00 0.300D+00 0.538D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.43D-05 MaxDP=7.98D-03 DE=-3.63D-02 OVMax= 8.60D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.47D-05 CP: 9.91D-01 7.54D-01 5.49D-01 5.81D-01 5.06D-01 E= -2856.89554478799 Delta-E= -0.002423295267 Rises=F Damp=F DIIS: error= 6.15D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.89554478799 IErMin= 6 ErrMin= 6.15D-04 ErrMax= 6.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 3.14D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.15D-03 Coeff-Com: 0.115D-03 0.936D-04 0.458D-01 0.115D+00 0.296D+00 0.543D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.115D-03 0.930D-04 0.455D-01 0.114D+00 0.294D+00 0.546D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=2.40D-03 DE=-2.42D-03 OVMax= 2.71D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.22D-05 CP: 9.91D-01 7.54D-01 5.49D-01 5.85D-01 5.69D-01 CP: 5.84D-01 E= -2856.89569855850 Delta-E= -0.000153770505 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.89569855850 IErMin= 7 ErrMin= 2.45D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 2.36D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: -0.569D-04-0.188D-02 0.174D-01 0.473D-01 0.149D+00 0.363D+00 Coeff-Com: 0.425D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.112D+00 Coeff-En: 0.888D+00 Coeff: -0.567D-04-0.187D-02 0.174D-01 0.472D-01 0.149D+00 0.363D+00 Coeff: 0.426D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=1.02D-03 DE=-1.54D-04 OVMax= 1.11D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 3.99D-06 CP: 9.91D-01 7.53D-01 5.48D-01 5.86D-01 5.74D-01 CP: 6.27D-01 4.80D-01 E= -2856.89573293109 Delta-E= -0.000034372597 Rises=F Damp=F DIIS: error= 7.66D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.89573293109 IErMin= 8 ErrMin= 7.66D-05 ErrMax= 7.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 4.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04-0.115D-02 0.510D-02 0.140D-01 0.548D-01 0.148D+00 Coeff-Com: 0.247D+00 0.532D+00 Coeff: 0.187D-04-0.115D-02 0.510D-02 0.140D-01 0.548D-01 0.148D+00 Coeff: 0.247D+00 0.532D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=3.16D-04 DE=-3.44D-05 OVMax= 2.59D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2856.89555747491 Delta-E= 0.000175456180 Rises=F Damp=F DIIS: error= 6.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89555747491 IErMin= 1 ErrMin= 6.38D-05 ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-06 BMatP= 8.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=3.16D-04 DE= 1.75D-04 OVMax= 3.25D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 E= -2856.89556400554 Delta-E= -0.000006530621 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.89556400554 IErMin= 2 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 8.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D+00 0.814D+00 Coeff: 0.186D+00 0.814D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=3.27D-04 DE=-6.53D-06 OVMax= 4.59D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 1.00D+00 E= -2856.89556225260 Delta-E= 0.000001752938 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.89556400554 IErMin= 2 ErrMin= 2.96D-05 ErrMax= 4.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.617D+00 0.387D+00 Coeff: -0.380D-02 0.617D+00 0.387D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.39D-04 DE= 1.75D-06 OVMax= 3.20D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.31D-07 CP: 1.00D+00 1.01D+00 3.84D-01 E= -2856.89556510233 Delta-E= -0.000002849738 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.89556510233 IErMin= 4 ErrMin= 6.13D-06 ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-08 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.374D+00 0.244D+00 0.388D+00 Coeff: -0.586D-02 0.374D+00 0.244D+00 0.388D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=2.86D-05 DE=-2.85D-06 OVMax= 3.15D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.01D+00 3.96D-01 5.41D-01 E= -2856.89556514129 Delta-E= -0.000000038955 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.89556514129 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 5.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-02 0.137D+00 0.906D-01 0.184D+00 0.591D+00 Coeff: -0.246D-02 0.137D+00 0.906D-01 0.184D+00 0.591D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=5.58D-06 DE=-3.90D-08 OVMax= 8.54D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 1.00D+00 1.01D+00 3.96D-01 5.45D-01 8.45D-01 E= -2856.89556514189 Delta-E= -0.000000000602 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.89556514189 IErMin= 6 ErrMin= 6.49D-07 ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-03 0.303D-01 0.203D-01 0.556D-01 0.360D+00 0.535D+00 Coeff: -0.655D-03 0.303D-01 0.203D-01 0.556D-01 0.360D+00 0.535D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=3.49D-06 DE=-6.02D-10 OVMax= 6.14D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.01D+00 3.96D-01 5.52D-01 8.87D-01 CP: 6.87D-01 E= -2856.89556514184 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.89556514189 IErMin= 7 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-04-0.114D-02-0.599D-03 0.756D-02 0.139D+00 0.346D+00 Coeff-Com: 0.509D+00 Coeff: -0.602D-04-0.114D-02-0.599D-03 0.756D-02 0.139D+00 0.346D+00 Coeff: 0.509D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=1.38D-06 DE= 5.64D-11 OVMax= 1.62D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.80D-09 CP: 1.00D+00 1.01D+00 3.96D-01 5.55D-01 8.98D-01 CP: 7.27D-01 6.27D-01 E= -2856.89556514208 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.89556514208 IErMin= 8 ErrMin= 6.21D-08 ErrMax= 6.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-12 BMatP= 4.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-04-0.382D-02-0.247D-02-0.981D-03 0.486D-01 0.156D+00 Coeff-Com: 0.300D+00 0.502D+00 Coeff: 0.298D-04-0.382D-02-0.247D-02-0.981D-03 0.486D-01 0.156D+00 Coeff: 0.300D+00 0.502D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.64D-09 MaxDP=3.62D-07 DE=-2.46D-10 OVMax= 2.89D-07 SCF Done: E(RB3LYP) = -2856.89556514 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0089 KE= 2.831801511444D+03 PE=-2.237878415217D+04 EE= 8.846945028731D+03 Leave Link 502 at Sat Mar 29 06:58:13 2014, MaxMem= 1048576000 cpu: 3822.6 (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 -- -19.22149 -19.20997 -19.20533 -19.19718 -19.19548 Alpha occ. eigenvalues -- -19.19322 -19.19069 -19.18136 -19.17814 -19.17777 Alpha occ. eigenvalues -- -19.17618 -19.17307 -19.16998 -19.16719 -19.16700 Alpha occ. eigenvalues -- -19.16196 -19.16030 -19.15862 -19.15631 -19.15563 Alpha occ. eigenvalues -- -19.15075 -19.15047 -19.14485 -19.12433 -10.34863 Alpha occ. eigenvalues -- -10.34108 -10.32951 -10.32023 -10.31557 -10.31303 Alpha occ. eigenvalues -- -10.31193 -10.30042 -10.28918 -10.28362 -10.28057 Alpha occ. eigenvalues -- -10.27414 -10.26945 -10.26855 -10.26750 -10.26458 Alpha occ. eigenvalues -- -10.26328 -10.26283 -10.26237 -10.26065 -10.25618 Alpha occ. eigenvalues -- -10.25394 -10.25131 -10.24956 -10.24730 -10.22825 Alpha occ. eigenvalues -- -10.20563 -1.13107 -1.12221 -1.11594 -1.11297 Alpha occ. eigenvalues -- -1.10897 -1.09861 -1.09738 -1.08568 -1.05977 Alpha occ. eigenvalues -- -1.05411 -1.05165 -1.04895 -1.03872 -1.03818 Alpha occ. eigenvalues -- -1.03679 -1.03408 -1.03047 -1.02968 -1.02441 Alpha occ. eigenvalues -- -1.02338 -1.02032 -1.01899 -1.01047 -0.99603 Alpha occ. eigenvalues -- -0.82693 -0.81517 -0.80866 -0.80550 -0.78603 Alpha occ. eigenvalues -- -0.78498 -0.77637 -0.76718 -0.74403 -0.72801 Alpha occ. eigenvalues -- -0.70470 -0.70045 -0.69312 -0.68842 -0.68639 Alpha occ. eigenvalues -- -0.67312 -0.66535 -0.65578 -0.64047 -0.63009 Alpha occ. eigenvalues -- -0.61290 -0.61128 -0.60011 -0.59447 -0.58417 Alpha occ. eigenvalues -- -0.57554 -0.57150 -0.57018 -0.56447 -0.55933 Alpha occ. eigenvalues -- -0.55802 -0.55607 -0.54851 -0.54400 -0.54047 Alpha occ. eigenvalues -- -0.53561 -0.52819 -0.52370 -0.52063 -0.51749 Alpha occ. eigenvalues -- -0.51398 -0.51080 -0.50800 -0.50681 -0.50214 Alpha occ. eigenvalues -- -0.49973 -0.49844 -0.49135 -0.49012 -0.48644 Alpha occ. eigenvalues -- -0.47900 -0.47578 -0.46778 -0.46613 -0.46487 Alpha occ. eigenvalues -- -0.46167 -0.46053 -0.45762 -0.45655 -0.45209 Alpha occ. eigenvalues -- -0.44810 -0.44676 -0.44001 -0.43798 -0.43587 Alpha occ. eigenvalues -- -0.43295 -0.43106 -0.42520 -0.42154 -0.41950 Alpha occ. eigenvalues -- -0.41800 -0.41042 -0.40430 -0.40261 -0.40090 Alpha occ. eigenvalues -- -0.39923 -0.39386 -0.39225 -0.38850 -0.38576 Alpha occ. eigenvalues -- -0.38371 -0.38075 -0.37690 -0.37356 -0.37104 Alpha occ. eigenvalues -- -0.36823 -0.36445 -0.36023 -0.35874 -0.35610 Alpha occ. eigenvalues -- -0.35486 -0.35120 -0.34743 -0.34409 -0.33803 Alpha occ. eigenvalues -- -0.33648 -0.33042 -0.32796 -0.32476 -0.32389 Alpha occ. eigenvalues -- -0.32014 -0.31836 -0.31745 -0.30968 -0.30696 Alpha occ. eigenvalues -- -0.30170 -0.29942 -0.29853 -0.29630 -0.29244 Alpha occ. eigenvalues -- -0.28853 -0.28269 -0.28009 -0.27799 -0.27664 Alpha occ. eigenvalues -- -0.27242 -0.26949 -0.26872 -0.25945 -0.25925 Alpha occ. eigenvalues -- -0.24435 Alpha virt. eigenvalues -- -0.04271 -0.03142 -0.02554 -0.00824 0.02395 Alpha virt. eigenvalues -- 0.03962 0.04092 0.04163 0.05651 0.06181 Alpha virt. eigenvalues -- 0.06564 0.06785 0.06983 0.07685 0.08063 Alpha virt. eigenvalues -- 0.08367 0.08501 0.08901 0.09614 0.09979 Alpha virt. eigenvalues -- 0.10317 0.10597 0.10838 0.11049 0.11324 Alpha virt. eigenvalues -- 0.11635 0.11911 0.12007 0.12453 0.12664 Alpha virt. eigenvalues -- 0.12853 0.12976 0.13559 0.13716 0.13866 Alpha virt. eigenvalues -- 0.14219 0.14484 0.14676 0.14850 0.15002 Alpha virt. eigenvalues -- 0.15295 0.15544 0.15795 0.15867 0.16055 Alpha virt. eigenvalues -- 0.16268 0.16459 0.16815 0.17097 0.17244 Alpha virt. eigenvalues -- 0.17513 0.18580 0.18719 0.18976 0.19316 Alpha virt. eigenvalues -- 0.19435 0.20096 0.20353 0.20472 0.20764 Alpha virt. eigenvalues -- 0.21022 0.21285 0.21850 0.22145 0.22456 Alpha virt. eigenvalues -- 0.22745 0.23124 0.23859 0.24082 0.24516 Alpha virt. eigenvalues -- 0.24789 0.25242 0.25827 0.26166 0.26654 Alpha virt. eigenvalues -- 0.27184 0.27844 0.29100 0.29529 0.29742 Alpha virt. eigenvalues -- 0.30666 0.31504 0.31991 0.32413 0.33603 Alpha virt. eigenvalues -- 0.33733 0.33988 0.34654 0.35321 0.35631 Alpha virt. eigenvalues -- 0.36901 0.37035 0.37527 0.38526 0.39263 Alpha virt. eigenvalues -- 0.41921 0.43624 0.47307 0.48262 0.48721 Alpha virt. eigenvalues -- 0.49282 0.49550 0.50204 0.50387 0.50828 Alpha virt. eigenvalues -- 0.51262 0.51522 0.51959 0.52199 0.52922 Alpha virt. eigenvalues -- 0.52936 0.53260 0.53783 0.54327 0.54401 Alpha virt. eigenvalues -- 0.54457 0.55035 0.55765 0.55827 0.56377 Alpha virt. eigenvalues -- 0.56639 0.57067 0.57358 0.57511 0.57589 Alpha virt. eigenvalues -- 0.58032 0.58471 0.58691 0.58747 0.58882 Alpha virt. eigenvalues -- 0.58958 0.59611 0.59759 0.59967 0.60645 Alpha virt. eigenvalues -- 0.60869 0.61233 0.61761 0.62402 0.62729 Alpha virt. eigenvalues -- 0.62999 0.63291 0.63551 0.64470 0.64893 Alpha virt. eigenvalues -- 0.65213 0.65708 0.66352 0.66907 0.67209 Alpha virt. eigenvalues -- 0.67449 0.67743 0.68313 0.68582 0.68938 Alpha virt. eigenvalues -- 0.69399 0.69977 0.70639 0.70808 0.71665 Alpha virt. eigenvalues -- 0.71990 0.72544 0.73073 0.73715 0.73983 Alpha virt. eigenvalues -- 0.74512 0.74933 0.75090 0.75855 0.76155 Alpha virt. eigenvalues -- 0.76575 0.77055 0.77475 0.77855 0.78145 Alpha virt. eigenvalues -- 0.78347 0.78444 0.79288 0.79395 0.79648 Alpha virt. eigenvalues -- 0.79798 0.80100 0.80839 0.81158 0.81648 Alpha virt. eigenvalues -- 0.81918 0.82108 0.82479 0.82684 0.82949 Alpha virt. eigenvalues -- 0.83191 0.83377 0.83724 0.83987 0.84178 Alpha virt. eigenvalues -- 0.84391 0.84435 0.84761 0.85202 0.85644 Alpha virt. eigenvalues -- 0.85841 0.86316 0.86416 0.86847 0.87188 Alpha virt. eigenvalues -- 0.87406 0.87845 0.88272 0.88578 0.88636 Alpha virt. eigenvalues -- 0.89460 0.89646 0.90255 0.90405 0.90632 Alpha virt. eigenvalues -- 0.90959 0.91272 0.91617 0.92523 0.93199 Alpha virt. eigenvalues -- 0.93476 0.94200 0.94275 0.94471 0.95126 Alpha virt. eigenvalues -- 0.95381 0.95651 0.95970 0.96368 0.96775 Alpha virt. eigenvalues -- 0.97593 0.98047 0.98387 0.98824 0.99610 Alpha virt. eigenvalues -- 1.00268 1.00417 1.00849 1.01369 1.02072 Alpha virt. eigenvalues -- 1.02290 1.02718 1.02993 1.04052 1.04327 Alpha virt. eigenvalues -- 1.04577 1.04866 1.05489 1.05878 1.06570 Alpha virt. eigenvalues -- 1.06963 1.07126 1.08141 1.08215 1.08800 Alpha virt. eigenvalues -- 1.09751 1.10063 1.10686 1.10912 1.11214 Alpha virt. eigenvalues -- 1.11532 1.11837 1.12633 1.12778 1.13213 Alpha virt. eigenvalues -- 1.14598 1.14725 1.15373 1.15630 1.16218 Alpha virt. eigenvalues -- 1.17254 1.17710 1.18029 1.18615 1.19257 Alpha virt. eigenvalues -- 1.19545 1.20095 1.20725 1.21273 1.21847 Alpha virt. eigenvalues -- 1.22957 1.23119 1.23531 1.24821 1.25709 Alpha virt. eigenvalues -- 1.26003 1.26675 1.27213 1.28404 1.29101 Alpha virt. eigenvalues -- 1.29978 1.31222 1.32289 1.32809 1.33357 Alpha virt. eigenvalues -- 1.34218 1.34652 1.35227 1.36013 1.36907 Alpha virt. eigenvalues -- 1.37345 1.37465 1.38035 1.39069 1.39584 Alpha virt. eigenvalues -- 1.40195 1.40463 1.40907 1.41466 1.42303 Alpha virt. eigenvalues -- 1.42561 1.43684 1.43837 1.45226 1.45990 Alpha virt. eigenvalues -- 1.46814 1.47067 1.48808 1.48840 1.49320 Alpha virt. eigenvalues -- 1.49692 1.50250 1.51135 1.51458 1.51752 Alpha virt. eigenvalues -- 1.52211 1.52491 1.53205 1.53905 1.54309 Alpha virt. eigenvalues -- 1.54608 1.54951 1.56644 1.57088 1.57125 Alpha virt. eigenvalues -- 1.57984 1.58452 1.59370 1.60176 1.60880 Alpha virt. eigenvalues -- 1.61135 1.61450 1.62501 1.62751 1.63148 Alpha virt. eigenvalues -- 1.63370 1.64185 1.65202 1.65428 1.66432 Alpha virt. eigenvalues -- 1.66928 1.67372 1.67606 1.67896 1.68780 Alpha virt. eigenvalues -- 1.69287 1.69801 1.70141 1.70955 1.71082 Alpha virt. eigenvalues -- 1.71284 1.71823 1.72084 1.72277 1.73097 Alpha virt. eigenvalues -- 1.73474 1.73592 1.73936 1.74449 1.75239 Alpha virt. eigenvalues -- 1.75422 1.75978 1.76459 1.76928 1.77040 Alpha virt. eigenvalues -- 1.77394 1.77728 1.78082 1.78731 1.79030 Alpha virt. eigenvalues -- 1.79351 1.79724 1.79922 1.80321 1.80769 Alpha virt. eigenvalues -- 1.81193 1.81342 1.81900 1.82358 1.82555 Alpha virt. eigenvalues -- 1.83012 1.83132 1.83404 1.83804 1.84528 Alpha virt. eigenvalues -- 1.84925 1.85634 1.85788 1.85861 1.86271 Alpha virt. eigenvalues -- 1.87447 1.87735 1.88124 1.88876 1.89036 Alpha virt. eigenvalues -- 1.89318 1.89860 1.90707 1.90969 1.91584 Alpha virt. eigenvalues -- 1.92623 1.93212 1.93513 1.94003 1.94645 Alpha virt. eigenvalues -- 1.95189 1.95306 1.95483 1.95913 1.96411 Alpha virt. eigenvalues -- 1.97059 1.97745 1.97868 1.98832 1.99785 Alpha virt. eigenvalues -- 2.00500 2.01128 2.01273 2.01743 2.01843 Alpha virt. eigenvalues -- 2.02058 2.03146 2.03564 2.04155 2.04678 Alpha virt. eigenvalues -- 2.05112 2.05407 2.05966 2.06272 2.06715 Alpha virt. eigenvalues -- 2.06873 2.08531 2.08610 2.09026 2.09203 Alpha virt. eigenvalues -- 2.09690 2.09786 2.09852 2.10061 2.10205 Alpha virt. eigenvalues -- 2.11375 2.11669 2.12052 2.12245 2.12870 Alpha virt. eigenvalues -- 2.13184 2.14172 2.14740 2.15588 2.16516 Alpha virt. eigenvalues -- 2.17124 2.17231 2.17659 2.18110 2.19166 Alpha virt. eigenvalues -- 2.20002 2.21084 2.21139 2.21810 2.22232 Alpha virt. eigenvalues -- 2.22356 2.23308 2.24386 2.24657 2.25236 Alpha virt. eigenvalues -- 2.25745 2.26012 2.27334 2.27505 2.27771 Alpha virt. eigenvalues -- 2.28784 2.29588 2.30063 2.30164 2.31136 Alpha virt. eigenvalues -- 2.31763 2.32102 2.32920 2.33784 2.34397 Alpha virt. eigenvalues -- 2.35582 2.35738 2.36352 2.37335 2.38081 Alpha virt. eigenvalues -- 2.39036 2.39509 2.41054 2.41291 2.41885 Alpha virt. eigenvalues -- 2.42730 2.43304 2.44376 2.44516 2.45075 Alpha virt. eigenvalues -- 2.45666 2.45959 2.47139 2.48210 2.48960 Alpha virt. eigenvalues -- 2.49069 2.49803 2.50052 2.50513 2.51176 Alpha virt. eigenvalues -- 2.51712 2.52074 2.52881 2.53619 2.54168 Alpha virt. eigenvalues -- 2.54317 2.55509 2.56620 2.56827 2.57131 Alpha virt. eigenvalues -- 2.58193 2.58470 2.58877 2.60020 2.60367 Alpha virt. eigenvalues -- 2.60729 2.62458 2.62798 2.63771 2.64302 Alpha virt. eigenvalues -- 2.64866 2.65505 2.65736 2.66386 2.67323 Alpha virt. eigenvalues -- 2.67836 2.70081 2.70345 2.71485 2.72086 Alpha virt. eigenvalues -- 2.72463 2.73513 2.74430 2.74534 2.75703 Alpha virt. eigenvalues -- 2.76650 2.77587 2.79175 2.79474 2.79948 Alpha virt. eigenvalues -- 2.80145 2.81396 2.83316 2.83666 2.84634 Alpha virt. eigenvalues -- 2.85733 2.86182 2.86818 2.87485 2.88335 Alpha virt. eigenvalues -- 2.90773 2.90918 2.91782 2.92899 2.93286 Alpha virt. eigenvalues -- 2.94095 2.94623 2.96276 2.96866 2.97558 Alpha virt. eigenvalues -- 2.98346 2.99154 2.99312 2.99995 3.00335 Alpha virt. eigenvalues -- 3.02036 3.03519 3.05262 3.06738 3.07521 Alpha virt. eigenvalues -- 3.07748 3.09134 3.10516 3.12214 3.14464 Alpha virt. eigenvalues -- 3.16079 3.18178 3.18785 3.26626 3.72059 Alpha virt. eigenvalues -- 3.74595 3.77082 3.82566 3.83466 3.86384 Alpha virt. eigenvalues -- 3.88930 3.93316 3.95665 3.96060 3.97474 Alpha virt. eigenvalues -- 4.00903 4.04609 4.07165 4.09773 4.10617 Alpha virt. eigenvalues -- 4.13655 4.16335 4.19564 4.20769 4.21612 Alpha virt. eigenvalues -- 4.23654 4.24567 4.26702 4.27143 4.27963 Alpha virt. eigenvalues -- 4.29435 4.32011 4.34574 4.35940 4.36931 Alpha virt. eigenvalues -- 4.37969 4.39227 4.40515 4.42103 4.43639 Alpha virt. eigenvalues -- 4.46554 4.47615 4.52528 4.53060 4.53772 Alpha virt. eigenvalues -- 4.57929 4.65007 4.69300 4.71012 4.73954 Alpha virt. eigenvalues -- 4.75889 4.80253 4.86113 4.88535 4.97665 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.309542 2 C 0.387046 3 C 0.065972 4 C 0.089600 5 C -0.196839 6 H 0.153503 7 H 0.159336 8 H 0.169442 9 H 0.149550 10 O -0.530235 11 O -0.538873 12 O -0.642147 13 H 0.432836 14 O -0.624195 15 H 0.392740 16 C 0.532738 17 O -0.419758 18 O -0.451926 19 C -0.239928 20 H 0.158801 21 H 0.140688 22 H 0.210054 23 C -0.016203 24 C 0.321740 25 C 0.063946 26 C 0.082121 27 C 0.103670 28 H 0.203039 29 H 0.162587 30 H 0.179007 31 H 0.182763 32 H 0.186866 33 O -0.510342 34 O -0.525288 35 O -0.616724 36 H 0.399230 37 O -0.636024 38 H 0.410105 39 C 0.638316 40 O -0.436105 41 O -0.491255 42 C -0.207036 43 H 0.164154 44 H 0.170032 45 H 0.166783 46 C 0.007758 47 C 0.337131 48 C 0.056912 49 C 0.098817 50 C 0.117298 51 H 0.205619 52 H 0.164275 53 H 0.169858 54 H 0.177123 55 H 0.161934 56 O -0.511314 57 O -0.514140 58 O -0.646808 59 H 0.436904 60 O -0.616585 61 H 0.406846 62 C 0.647708 63 O -0.455529 64 O -0.485319 65 C -0.212789 66 H 0.176415 67 H 0.182372 68 H 0.165614 69 C 0.011662 70 C 0.300902 71 C 0.108430 72 C 0.111288 73 C 0.067757 74 H 0.192381 75 H 0.143433 76 H 0.151245 77 H 0.162177 78 H 0.156048 79 O -0.513475 80 O -0.608459 81 H 0.417693 82 O -0.650306 83 H 0.409449 84 O -0.665743 85 H 0.441739 86 C 0.609952 87 O -0.563465 88 O -0.489508 89 H 0.433367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309542 2 C 0.536596 3 C 0.219476 4 C 0.248936 5 C -0.027397 10 O -0.530235 11 O -0.538873 12 O -0.209311 14 O -0.231455 16 C 0.532738 17 O -0.419758 18 O -0.451926 19 C 0.269615 23 C 0.186837 24 C 0.508606 25 C 0.226533 26 C 0.261128 27 C 0.286432 33 O -0.510342 34 O -0.525288 35 O -0.217494 37 O -0.225919 39 C 0.638316 40 O -0.436105 41 O -0.491255 42 C 0.293933 46 C 0.213377 47 C 0.499065 48 C 0.221187 49 C 0.268675 50 C 0.294422 56 O -0.511314 57 O -0.514140 58 O -0.209903 60 O -0.209740 62 C 0.647708 63 O -0.455529 64 O -0.485319 65 C 0.311613 69 C 0.204043 70 C 0.456950 71 C 0.251863 72 C 0.262533 73 C 0.229933 79 O -0.513475 80 O -0.190765 82 O -0.240857 84 O -0.224004 86 C 0.609952 87 O -0.130099 88 O -0.489508 Electronic spatial extent (au): = 45042.2519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4037 Y= 2.5794 Z= -2.8234 Tot= 5.8324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -266.5270 YY= -300.4165 ZZ= -304.8951 XY= 13.3276 XZ= 37.9881 YZ= 8.5961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.0859 YY= -9.8036 ZZ= -14.2823 XY= 13.3276 XZ= 37.9881 YZ= 8.5961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6048 YYY= 112.9652 ZZZ= -120.6339 XYY= 60.7235 XXY= 70.9645 XXZ= 12.2039 XZZ= 123.7489 YZZ= -9.8123 YYZ= -29.6959 XYZ= -72.7286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40966.0676 YYYY= -6514.3746 ZZZZ= -3778.4742 XXXY= -344.0515 XXXZ= 621.7465 YYYX= 507.6864 YYYZ= 339.2506 ZZZX= 326.6705 ZZZY= 398.2934 XXYY= -8792.0011 XXZZ= -8953.3504 YYZZ= -1762.3507 XXYZ= 442.7819 YYXZ= 55.8903 ZZXY= -328.0013 N-N= 7.843142046856D+03 E-N=-2.237878412979D+04 KE= 2.831801511444D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 06:58:14 2014, MaxMem= 1048576000 cpu: 5.7 (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 06:58:14 2014, MaxMem= 1048576000 cpu: 6.2 (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 06:58:14 2014, MaxMem= 1048576000 cpu: 0.2 (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 06:59:39 2014, MaxMem= 1048576000 cpu: 674.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.73253499D+00 1.01481418D+00-1.11081172D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002585533 0.001825151 -0.004604387 2 6 0.010875971 -0.020134268 -0.017755451 3 6 -0.005884166 0.010798157 -0.006086553 4 6 -0.005307217 0.015313213 -0.002325906 5 6 -0.001885715 -0.003459772 0.010991208 6 1 0.004024713 -0.004837072 0.017851094 7 1 0.008440051 -0.014016507 -0.008709059 8 1 0.010782436 -0.002315041 -0.004214611 9 1 0.003333321 0.013110709 0.014983975 10 8 -0.022983772 0.008498920 0.008218799 11 8 -0.007288231 -0.003699307 -0.002681363 12 8 -0.001069886 0.000344014 0.000365610 13 1 0.007296966 0.001383667 -0.001208082 14 8 -0.003329358 -0.002510246 -0.005413980 15 1 -0.005926331 -0.002223286 0.001387505 16 6 -0.001487631 -0.023865072 0.057674158 17 8 -0.004112669 0.019131721 -0.012836502 18 8 -0.002673720 0.013071120 -0.030931091 19 6 0.012716423 -0.013376835 -0.010508305 20 1 -0.003519761 0.015805813 -0.007250643 21 1 0.011618042 -0.005144983 0.005855662 22 1 -0.015502089 -0.013919232 0.002301872 23 6 0.015959646 -0.003137383 0.014612054 24 6 0.015885989 -0.004970255 -0.011308039 25 6 0.000387038 0.023450544 0.001857517 26 6 -0.005368929 0.018427479 0.017753282 27 6 -0.006170578 -0.003288719 0.015308754 28 1 -0.010411148 0.004021148 -0.017214142 29 1 -0.005701627 -0.020002026 0.000204415 30 1 0.015324815 -0.012321109 -0.013183554 31 1 0.001549179 0.004330974 -0.021044118 32 1 -0.008655109 -0.012821291 0.016661398 33 8 -0.011749317 0.008032881 -0.009193287 34 8 0.010823896 0.018105920 -0.007806999 35 8 -0.003347686 -0.000076206 0.007805418 36 1 0.003000275 -0.001747974 0.001935018 37 8 -0.003343070 0.006436703 -0.005949617 38 1 -0.000000356 -0.002193846 -0.003790194 39 6 -0.015091199 -0.044723339 -0.021993482 40 8 0.002502329 0.014859598 0.016848127 41 8 0.012723339 0.028833272 0.005998546 42 6 -0.000791506 -0.004739886 -0.006421293 43 1 -0.007676737 -0.007818682 0.013879348 44 1 -0.007642801 0.010818181 -0.006935527 45 1 0.014693439 -0.001067228 -0.001157789 46 6 0.008955626 -0.009318208 -0.007662168 47 6 0.010182554 0.013000736 0.000663899 48 6 -0.002742643 -0.018749910 0.002697504 49 6 -0.006545205 -0.023522398 -0.007964090 50 6 -0.002984539 0.007932901 -0.018868397 51 1 -0.012002211 0.008157342 0.011235793 52 1 -0.000361536 0.015128333 -0.009197903 53 1 0.011506210 0.011822690 0.012835495 54 1 0.001944422 0.001373164 0.018417380 55 1 0.006259561 0.001225065 -0.018544144 56 8 -0.019865435 0.002974867 0.004900178 57 8 -0.000172875 -0.012236716 0.018813191 58 8 -0.003378135 -0.000212689 -0.003706242 59 1 0.001908244 -0.001596784 0.000714015 60 8 -0.000846468 -0.007492171 0.008463118 61 1 -0.001106284 0.003551434 0.000805579 62 6 -0.004162569 0.047067551 -0.016174873 63 8 -0.005584924 -0.020657155 0.002394537 64 8 0.011023269 -0.027550795 0.013076093 65 6 0.003720553 0.010761226 0.000307580 66 1 -0.002787307 -0.000807367 0.014987205 67 1 0.013726061 -0.004404040 -0.005402067 68 1 -0.013954308 -0.000465785 -0.011200456 69 6 0.016179662 -0.006181127 0.017000323 70 6 0.013660310 -0.006584617 -0.019791170 71 6 -0.004315138 0.004376038 -0.008400770 72 6 0.003829738 -0.002102786 0.013789777 73 6 0.001192172 -0.007513242 0.012786590 74 1 -0.012058228 0.003341437 -0.014255831 75 1 0.011409341 -0.010322204 0.008803664 76 1 -0.011271179 -0.002056992 -0.016760058 77 1 0.005095365 0.005075639 -0.016039609 78 1 0.013181671 0.007158138 0.011110717 79 8 -0.008244109 -0.003531476 0.008186503 80 8 -0.011783190 0.005324698 -0.013146471 81 1 -0.002742513 0.004283532 0.004016967 82 8 0.003662204 0.000713390 -0.001597608 83 1 -0.000405519 0.002977957 0.003189460 84 8 0.000792128 0.005718371 0.005696282 85 1 -0.005115385 -0.000643160 -0.002491671 86 6 -0.030390878 -0.050273392 -0.013735263 87 8 0.005499896 0.014001380 0.008034854 88 8 0.017689371 0.026641148 0.007800982 89 1 0.003799427 0.005426352 0.002241317 ------------------------------------------------------------------- Cartesian Forces: Max 0.057674158 RMS 0.012310576 Leave Link 716 at Sat Mar 29 06:59:39 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 0.035792415 RMS 0.007463902 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 = .74639D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00312 0.00313 0.00315 0.00417 0.00426 Eigenvalues --- 0.00455 0.00520 0.00530 0.00623 0.00672 Eigenvalues --- 0.00892 0.00935 0.00973 0.00974 0.01000 Eigenvalues --- 0.01273 0.01290 0.01304 0.01318 0.01325 Eigenvalues --- 0.01326 0.01330 0.01345 0.01372 0.01421 Eigenvalues --- 0.01424 0.01448 0.01452 0.01471 0.01487 Eigenvalues --- 0.01515 0.01516 0.01520 0.01523 0.01567 Eigenvalues --- 0.01609 0.01617 0.01823 0.01861 0.02161 Eigenvalues --- 0.02193 0.02207 0.02263 0.02337 0.03028 Eigenvalues --- 0.03045 0.03053 0.03442 0.03502 0.03535 Eigenvalues --- 0.03860 0.04100 0.04424 0.04436 0.04533 Eigenvalues --- 0.04566 0.04615 0.04681 0.04729 0.04734 Eigenvalues --- 0.04785 0.04798 0.04805 0.04855 0.04951 Eigenvalues --- 0.04970 0.04999 0.05097 0.05162 0.05396 Eigenvalues --- 0.05434 0.05560 0.05757 0.05767 0.05972 Eigenvalues --- 0.06235 0.06239 0.06371 0.06396 0.06472 Eigenvalues --- 0.06759 0.06764 0.06790 0.06906 0.07014 Eigenvalues --- 0.07049 0.07091 0.07188 0.07366 0.07436 Eigenvalues --- 0.07847 0.08172 0.08484 0.08628 0.09533 Eigenvalues --- 0.09646 0.10009 0.10055 0.10220 0.10316 Eigenvalues --- 0.10332 0.10907 0.10909 0.10916 0.11017 Eigenvalues --- 0.11074 0.11129 0.12352 0.12602 0.12796 Eigenvalues --- 0.12894 0.15321 0.15826 0.15862 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16427 Eigenvalues --- 0.16796 0.16804 0.16958 0.17673 0.17675 Eigenvalues --- 0.17680 0.17979 0.19037 0.19095 0.19287 Eigenvalues --- 0.19574 0.19835 0.20008 0.20160 0.20450 Eigenvalues --- 0.20532 0.21049 0.21068 0.23792 0.24974 Eigenvalues --- 0.24989 0.24994 0.24995 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26077 Eigenvalues --- 0.26115 0.26177 0.26555 0.26870 0.27053 Eigenvalues --- 0.27548 0.27772 0.27818 0.27844 0.28140 Eigenvalues --- 0.28167 0.28494 0.28501 0.30257 0.30316 Eigenvalues --- 0.30400 0.30434 0.30576 0.30576 0.30594 Eigenvalues --- 0.30599 0.30638 0.30768 0.30801 0.30828 Eigenvalues --- 0.30835 0.30891 0.30913 0.31140 0.31173 Eigenvalues --- 0.31225 0.31271 0.31313 0.31636 0.31641 Eigenvalues --- 0.31680 0.31790 0.31793 0.31934 0.31935 Eigenvalues --- 0.31941 0.31952 0.31965 0.32867 0.33560 Eigenvalues --- 0.33754 0.37664 0.38339 0.38709 0.40748 Eigenvalues --- 0.40751 0.40784 0.40939 0.41135 0.41185 Eigenvalues --- 0.41246 0.41316 0.41376 0.41537 0.41843 Eigenvalues --- 0.42698 0.42742 0.42958 0.43150 0.43478 Eigenvalues --- 0.43492 0.43538 0.43566 0.44092 0.44601 Eigenvalues --- 0.47309 0.47369 0.52047 0.52522 0.52658 Eigenvalues --- 0.52739 0.53047 0.53353 0.53356 0.53440 Eigenvalues --- 0.53593 0.53756 0.53757 0.53948 0.54137 Eigenvalues --- 0.54454 0.54711 0.89830 0.89976 0.90291 Eigenvalues --- 0.90510 RFO step: Lambda=-8.30302248D-02 EMin= 3.12242768D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.18158691 RMS(Int)= 0.00365288 Iteration 2 RMS(Cart)= 0.00977278 RMS(Int)= 0.00009265 Iteration 3 RMS(Cart)= 0.00005271 RMS(Int)= 0.00009078 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009078 ITry= 1 IFail=0 DXMaxC= 1.17D+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 2.53633 -0.00769 0.00000 -0.00800 -0.00799 2.52834 R2 2.60714 -0.00472 0.00000 -0.00525 -0.00525 2.60189 R3 2.81047 0.00791 0.00000 0.01248 0.01248 2.82295 R4 2.90903 0.00142 0.00000 0.00279 0.00278 2.91181 R5 2.14037 -0.01982 0.00000 -0.03407 -0.03407 2.10630 R6 2.68940 0.00490 0.00000 0.00696 0.00695 2.69635 R7 2.67485 0.00609 0.00000 0.00786 0.00786 2.68270 R8 2.90898 -0.00094 0.00000 -0.00200 -0.00200 2.90698 R9 2.13486 -0.01869 0.00000 -0.03190 -0.03190 2.10296 R10 2.67067 0.00402 0.00000 0.00515 0.00515 2.67583 R11 2.81242 0.00664 0.00000 0.00997 0.00998 2.82240 R12 2.13807 -0.01793 0.00000 -0.03073 -0.03073 2.10734 R13 2.69124 0.01068 0.00000 0.01414 0.01414 2.70538 R14 2.08079 -0.01039 0.00000 -0.01648 -0.01648 2.06430 R15 2.69803 0.00540 0.00000 0.00723 0.00723 2.70526 R16 1.83326 0.00569 0.00000 0.00613 0.00613 1.83939 R17 1.82320 0.00591 0.00000 0.00625 0.00625 1.82945 R18 2.57403 0.00110 0.00000 0.00120 0.00120 2.57523 R19 2.32799 -0.02622 0.00000 -0.01766 -0.01766 2.31033 R20 2.69726 0.01520 0.00000 0.02031 0.02031 2.71757 R21 2.11515 -0.01692 0.00000 -0.02814 -0.02814 2.08701 R22 2.10909 -0.01338 0.00000 -0.02207 -0.02207 2.08702 R23 2.11434 -0.01995 0.00000 -0.03314 -0.03314 2.08120 R24 2.92226 0.00441 0.00000 0.00850 0.00843 2.93069 R25 2.14154 -0.02025 0.00000 -0.03487 -0.03487 2.10667 R26 2.69961 0.00441 0.00000 0.00592 0.00586 2.70547 R27 2.85499 0.00326 0.00000 0.00546 0.00546 2.86045 R28 2.91485 0.00921 0.00000 0.01618 0.01628 2.93113 R29 2.13043 -0.02269 0.00000 -0.03850 -0.03850 2.09193 R30 2.67358 0.01010 0.00000 0.01262 0.01270 2.68628 R31 2.67989 0.00454 0.00000 0.00590 0.00590 2.68579 R32 2.90985 0.00130 0.00000 0.00250 0.00248 2.91233 R33 2.13158 -0.02056 0.00000 -0.03495 -0.03495 2.09663 R34 2.66344 0.00970 0.00000 0.01229 0.01229 2.67574 R35 2.91226 0.00767 0.00000 0.01432 0.01429 2.92655 R36 2.13530 -0.02343 0.00000 -0.04002 -0.04002 2.09528 R37 2.67085 0.01110 0.00000 0.01423 0.01423 2.68508 R38 2.12119 -0.02121 0.00000 -0.03554 -0.03554 2.08565 R39 2.69516 0.00215 0.00000 0.00286 0.00286 2.69803 R40 1.82779 0.00217 0.00000 0.00232 0.00232 1.83011 R41 1.82954 0.00404 0.00000 0.00432 0.00432 1.83386 R42 2.57198 -0.01464 0.00000 -0.01592 -0.01592 2.55606 R43 2.32944 -0.02763 0.00000 -0.01867 -0.01867 2.31077 R44 2.70297 0.00290 0.00000 0.00392 0.00392 2.70689 R45 2.11231 -0.01720 0.00000 -0.02848 -0.02848 2.08382 R46 2.10964 -0.01468 0.00000 -0.02422 -0.02422 2.08542 R47 2.10931 -0.01451 0.00000 -0.02393 -0.02393 2.08539 R48 2.90578 -0.00048 0.00000 -0.00022 -0.00025 2.90553 R49 2.13873 -0.01834 0.00000 -0.03147 -0.03147 2.10726 R50 2.70336 0.00228 0.00000 0.00220 0.00212 2.70548 R51 2.84806 0.00423 0.00000 0.00702 0.00702 2.85508 R52 2.92171 0.00718 0.00000 0.01257 0.01268 2.93439 R53 2.12446 -0.01907 0.00000 -0.03210 -0.03210 2.09236 R54 2.67652 0.01308 0.00000 0.01580 0.01589 2.69241 R55 2.68044 0.00452 0.00000 0.00589 0.00589 2.68633 R56 2.91327 -0.00196 0.00000 -0.00294 -0.00297 2.91030 R57 2.12922 -0.01756 0.00000 -0.02975 -0.02975 2.09947 R58 2.66978 0.00225 0.00000 0.00288 0.00288 2.67266 R59 2.92512 0.01595 0.00000 0.03117 0.03112 2.95623 R60 2.13028 -0.02067 0.00000 -0.03506 -0.03506 2.09522 R61 2.67012 0.00873 0.00000 0.01119 0.01119 2.68130 R62 2.12285 -0.01852 0.00000 -0.03111 -0.03111 2.09173 R63 2.69895 0.00397 0.00000 0.00532 0.00532 2.70428 R64 1.83323 0.00256 0.00000 0.00276 0.00276 1.83599 R65 1.82954 0.00290 0.00000 0.00310 0.00310 1.83264 R66 2.57854 -0.01019 0.00000 -0.01121 -0.01121 2.56733 R67 2.32699 -0.02927 0.00000 -0.01967 -0.01967 2.30732 R68 2.70546 0.00522 0.00000 0.00706 0.00706 2.71252 R69 2.10964 -0.01500 0.00000 -0.02475 -0.02475 2.08489 R70 2.10951 -0.01523 0.00000 -0.02513 -0.02513 2.08438 R71 2.11225 -0.01744 0.00000 -0.02888 -0.02888 2.08336 R72 2.91384 0.00347 0.00000 0.00661 0.00657 2.92041 R73 2.13409 -0.01858 0.00000 -0.03168 -0.03168 2.10241 R74 2.68029 0.00788 0.00000 0.01144 0.01142 2.69171 R75 2.86830 0.00239 0.00000 0.00408 0.00408 2.87237 R76 2.91208 0.00099 0.00000 0.00255 0.00257 2.91466 R77 2.12879 -0.01867 0.00000 -0.03160 -0.03160 2.09718 R78 2.71623 0.01111 0.00000 0.01539 0.01540 2.73163 R79 2.62682 -0.00431 0.00000 -0.00515 -0.00515 2.62167 R80 2.90833 0.00463 0.00000 0.00768 0.00769 2.91602 R81 2.13093 -0.01748 0.00000 -0.02967 -0.02967 2.10126 R82 2.67722 0.00504 0.00000 0.00653 0.00653 2.68375 R83 2.90661 0.00013 0.00000 -0.00180 -0.00180 2.90482 R84 2.13495 -0.01957 0.00000 -0.03340 -0.03340 2.10154 R85 2.65741 0.00735 0.00000 0.00922 0.00922 2.66663 R86 2.12384 -0.01752 0.00000 -0.02947 -0.02947 2.09436 R87 1.83245 0.00237 0.00000 0.00255 0.00255 1.83500 R88 1.82607 0.00421 0.00000 0.00447 0.00447 1.83054 R89 1.83610 0.00543 0.00000 0.00587 0.00587 1.84197 R90 2.56405 -0.01008 0.00000 -0.01081 -0.01081 2.55323 R91 2.33011 -0.02678 0.00000 -0.01812 -0.01812 2.31200 R92 1.83975 0.00575 0.00000 0.00626 0.00626 1.84601 A1 2.18042 -0.00378 0.00000 -0.00790 -0.00794 2.17248 A2 2.13649 -0.01066 0.00000 -0.02116 -0.02117 2.11532 A3 1.96561 0.01435 0.00000 0.02866 0.02865 1.99426 A4 1.91385 0.00166 0.00000 -0.00523 -0.00541 1.90845 A5 2.05033 -0.00748 0.00000 -0.01627 -0.01616 2.03418 A6 1.94857 -0.01546 0.00000 -0.03398 -0.03388 1.91469 A7 1.88011 -0.00069 0.00000 -0.00169 -0.00202 1.87809 A8 1.82367 0.00176 0.00000 0.00310 0.00260 1.82627 A9 1.83220 0.02195 0.00000 0.05842 0.05837 1.89057 A10 1.97318 0.00164 0.00000 0.00610 0.00604 1.97923 A11 1.86099 -0.00092 0.00000 -0.00646 -0.00642 1.85457 A12 1.95530 -0.00387 0.00000 -0.00970 -0.00980 1.94550 A13 1.89490 -0.00347 0.00000 -0.01229 -0.01231 1.88259 A14 1.85853 0.00487 0.00000 0.01520 0.01528 1.87382 A15 1.92063 0.00170 0.00000 0.00698 0.00698 1.92761 A16 1.97971 -0.00112 0.00000 -0.00410 -0.00413 1.97559 A17 1.88676 -0.00325 0.00000 -0.01480 -0.01481 1.87195 A18 1.84377 0.00275 0.00000 0.00988 0.00989 1.85366 A19 1.89540 0.00094 0.00000 0.00230 0.00225 1.89765 A20 1.94889 -0.00057 0.00000 -0.00014 -0.00018 1.94871 A21 1.90730 0.00124 0.00000 0.00682 0.00686 1.91416 A22 2.14859 0.00196 0.00000 0.00303 0.00301 2.15160 A23 2.09836 -0.00675 0.00000 -0.01719 -0.01719 2.08117 A24 2.03586 0.00478 0.00000 0.01421 0.01422 2.05008 A25 2.03884 0.00826 0.00000 0.01660 0.01658 2.05542 A26 2.10158 0.02186 0.00000 0.04358 0.04358 2.14516 A27 1.85835 0.00478 0.00000 0.01305 0.01305 1.87140 A28 1.86672 0.00475 0.00000 0.01299 0.01299 1.87971 A29 2.13985 0.00070 0.00000 0.00130 0.00127 2.14112 A30 2.16434 -0.02488 0.00000 -0.04971 -0.04974 2.11460 A31 1.97847 0.02411 0.00000 0.04797 0.04793 2.02640 A32 2.07691 0.03450 0.00000 0.06879 0.06879 2.14570 A33 1.80470 0.00508 0.00000 0.01302 0.01290 1.81759 A34 1.93227 0.00289 0.00000 0.00795 0.00782 1.94009 A35 1.92131 0.00868 0.00000 0.02459 0.02441 1.94572 A36 1.93721 -0.00652 0.00000 -0.01970 -0.01977 1.91744 A37 1.93679 -0.00564 0.00000 -0.01533 -0.01551 1.92128 A38 1.92838 -0.00377 0.00000 -0.00871 -0.00890 1.91949 A39 1.90898 0.00409 0.00000 0.01069 0.01067 1.91965 A40 1.93826 -0.00028 0.00000 -0.00276 -0.00278 1.93548 A41 1.95868 -0.00561 0.00000 -0.01096 -0.01098 1.94770 A42 1.90170 -0.00162 0.00000 -0.00125 -0.00124 1.90045 A43 1.87818 -0.00238 0.00000 -0.01154 -0.01152 1.86666 A44 1.87623 0.00576 0.00000 0.01567 0.01575 1.89198 A45 1.97510 -0.00031 0.00000 -0.00760 -0.00778 1.96732 A46 1.98144 -0.00670 0.00000 -0.01590 -0.01603 1.96541 A47 1.85984 0.00154 0.00000 0.00875 0.00863 1.86847 A48 1.83047 0.00002 0.00000 -0.00321 -0.00332 1.82715 A49 1.95789 -0.00624 0.00000 -0.02340 -0.02336 1.93454 A50 1.85782 0.01213 0.00000 0.04333 0.04337 1.90119 A51 1.92837 0.00018 0.00000 -0.00218 -0.00216 1.92621 A52 1.89899 -0.00016 0.00000 -0.00116 -0.00130 1.89769 A53 1.97330 0.00164 0.00000 0.00912 0.00910 1.98240 A54 1.89888 -0.00390 0.00000 -0.01616 -0.01619 1.88269 A55 1.93474 0.00135 0.00000 0.00642 0.00635 1.94109 A56 1.82531 0.00062 0.00000 0.00293 0.00297 1.82828 A57 1.96030 0.00442 0.00000 0.00668 0.00667 1.96697 A58 1.89196 -0.00299 0.00000 -0.01015 -0.01011 1.88185 A59 1.91980 0.00011 0.00000 0.00489 0.00483 1.92463 A60 1.90680 -0.00164 0.00000 -0.00509 -0.00511 1.90169 A61 1.94986 -0.00168 0.00000 -0.00048 -0.00049 1.94936 A62 1.82966 0.00146 0.00000 0.00339 0.00340 1.83306 A63 1.87013 -0.00203 0.00000 -0.00453 -0.00440 1.86572 A64 1.88830 0.00676 0.00000 0.02038 0.02035 1.90865 A65 1.96575 -0.00347 0.00000 -0.01254 -0.01254 1.95321 A66 1.93936 -0.00466 0.00000 -0.01357 -0.01358 1.92577 A67 1.89726 0.00393 0.00000 0.01185 0.01180 1.90906 A68 1.90346 -0.00073 0.00000 -0.00217 -0.00207 1.90139 A69 1.98465 0.00280 0.00000 0.00365 0.00370 1.98834 A70 2.01852 0.00486 0.00000 0.00968 0.00968 2.02820 A71 1.88292 0.00388 0.00000 0.01060 0.01060 1.89352 A72 1.87496 0.00226 0.00000 0.00617 0.00617 1.88113 A73 1.99609 -0.00656 0.00000 -0.01306 -0.01306 1.98303 A74 2.20770 -0.01568 0.00000 -0.03125 -0.03125 2.17645 A75 2.07906 0.02226 0.00000 0.04442 0.04442 2.12348 A76 2.03306 -0.00697 0.00000 -0.01389 -0.01389 2.01917 A77 1.80575 0.00559 0.00000 0.01557 0.01550 1.82125 A78 1.91946 0.00270 0.00000 0.00723 0.00718 1.92664 A79 1.91834 0.00266 0.00000 0.00710 0.00705 1.92539 A80 1.94791 -0.00327 0.00000 -0.00859 -0.00867 1.93925 A81 1.94728 -0.00325 0.00000 -0.00858 -0.00865 1.93863 A82 1.92206 -0.00368 0.00000 -0.01063 -0.01066 1.91139 A83 1.89335 0.00257 0.00000 0.00545 0.00548 1.89883 A84 1.90849 0.00121 0.00000 0.00030 0.00023 1.90872 A85 1.98732 -0.00303 0.00000 -0.00186 -0.00189 1.98542 A86 1.91426 -0.00267 0.00000 -0.00772 -0.00773 1.90653 A87 1.88412 -0.00135 0.00000 -0.00676 -0.00676 1.87736 A88 1.87553 0.00312 0.00000 0.01007 0.01015 1.88568 A89 1.96617 -0.00026 0.00000 -0.01025 -0.01055 1.95562 A90 1.98293 -0.00567 0.00000 -0.01213 -0.01243 1.97050 A91 1.88227 0.00016 0.00000 0.00706 0.00665 1.88892 A92 1.83744 -0.00014 0.00000 -0.00303 -0.00296 1.83448 A93 1.98699 -0.00869 0.00000 -0.03543 -0.03547 1.95152 A94 1.80362 0.01543 0.00000 0.05773 0.05772 1.86134 A95 1.94613 0.00121 0.00000 -0.00004 0.00000 1.94613 A96 1.88201 -0.00004 0.00000 -0.00109 -0.00120 1.88081 A97 1.94180 0.00169 0.00000 0.01068 0.01067 1.95247 A98 1.90319 -0.00400 0.00000 -0.01422 -0.01422 1.88897 A99 1.86361 0.00071 0.00000 0.00317 0.00308 1.86668 A100 1.92727 0.00030 0.00000 0.00102 0.00103 1.92830 A101 1.97390 0.00254 0.00000 0.00164 0.00159 1.97549 A102 1.89229 -0.00339 0.00000 -0.01462 -0.01458 1.87771 A103 1.91246 -0.00328 0.00000 -0.00575 -0.00582 1.90664 A104 1.90930 -0.00001 0.00000 0.00137 0.00130 1.91060 A105 1.94069 0.00274 0.00000 0.01304 0.01309 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0.00000 -0.00438 -0.00441 1.07257 D232 -3.11383 -0.00132 0.00000 -0.00779 -0.00779 -3.12162 D233 -3.06012 -0.00195 0.00000 -0.00652 -0.00652 -3.06664 D234 -1.01467 0.00345 0.00000 0.01261 0.01258 -1.00209 D235 1.07770 0.00191 0.00000 0.00920 0.00920 1.08690 D236 1.21885 -0.00310 0.00000 -0.01313 -0.01314 1.20571 D237 -3.01889 0.00231 0.00000 0.00600 0.00597 -3.01292 D238 -0.92652 0.00076 0.00000 0.00258 0.00258 -0.92393 D239 1.02495 0.00327 0.00000 0.01469 0.01468 1.03963 D240 -1.15581 0.00007 0.00000 0.00443 0.00444 -1.15137 D241 3.08488 -0.00023 0.00000 0.00168 0.00167 3.08656 D242 0.01167 0.00043 0.00000 0.00290 0.00296 0.01463 D243 -3.12992 -0.00001 0.00000 -0.00029 -0.00035 -3.13027 Item Value Threshold Converged? Maximum Force 0.035792 0.000450 NO RMS Force 0.007464 0.000300 NO Maximum Displacement 1.169195 0.001800 NO RMS Displacement 0.186743 0.001200 NO Predicted change in Energy=-4.258563D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 06:59:39 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.015388 -0.689124 1.315790 2 6 0 -6.001616 -0.056082 -0.765953 3 6 0 -6.879717 1.209294 -0.810988 4 6 0 -8.179701 1.080068 0.001253 5 6 0 -8.073556 0.108396 1.130535 6 1 0 -7.157405 1.358006 -1.878311 7 1 0 -8.411498 2.088461 0.417165 8 1 0 -8.897528 0.076800 1.847034 9 1 0 -6.374768 -0.791343 -1.515950 10 8 0 -5.914253 -0.727367 0.490086 11 8 0 -4.685890 0.258802 -1.196129 12 8 0 -6.184500 2.340328 -0.318595 13 1 0 -5.517699 2.581569 -0.985388 14 8 0 -9.196867 0.697687 -0.930794 15 1 0 -10.021119 0.582757 -0.436199 16 6 0 -6.918041 -1.580631 2.510485 17 8 0 -6.474963 -2.867090 2.434381 18 8 0 -7.287293 -1.203198 3.613160 19 6 0 -6.110583 -3.496534 1.193781 20 1 0 -6.032678 -4.568497 1.447796 21 1 0 -6.891614 -3.348395 0.427130 22 1 0 -5.142917 -3.124756 0.821866 23 6 0 -2.397198 -0.337325 -0.806626 24 6 0 -0.842613 1.479721 -0.857639 25 6 0 -1.783808 2.263551 0.094006 26 6 0 -3.257489 1.995886 -0.268945 27 6 0 -3.603915 0.486572 -0.286833 28 1 0 -1.820979 -0.752715 0.052563 29 1 0 -1.593966 3.349399 -0.031943 30 1 0 -3.890633 2.501860 0.487691 31 1 0 -3.853059 0.164003 0.738827 32 1 0 -0.375408 2.126422 -1.625067 33 8 0 -1.525914 0.477242 -1.598483 34 8 0 0.147363 0.860167 -0.047650 35 8 0 -1.540064 2.011645 1.465872 36 1 0 -1.473666 1.054178 1.595279 37 8 0 -3.582958 2.624029 -1.501185 38 1 0 -3.254974 2.058074 -2.218031 39 6 0 -2.846254 -1.513622 -1.646811 40 8 0 -2.500397 -1.411857 -2.950489 41 8 0 -3.443941 -2.489329 -1.215506 42 6 0 -2.899499 -2.504821 -3.785945 43 1 0 -2.523674 -2.235092 -4.786932 44 1 0 -2.445187 -3.445837 -3.431079 45 1 0 -3.998574 -2.603964 -3.788160 46 6 0 2.525888 0.838636 -0.497540 47 6 0 3.436681 -0.758319 1.001579 48 6 0 2.649476 -1.788386 0.146893 49 6 0 1.219523 -1.299911 -0.150462 50 6 0 1.173469 0.148483 -0.739776 51 1 0 3.273452 0.425791 -1.214606 52 1 0 2.580361 -2.731010 0.730829 53 1 0 0.767404 -2.007871 -0.874130 54 1 0 0.959097 0.115114 -1.825204 55 1 0 3.351723 -0.966390 2.085758 56 8 0 2.960397 0.574825 0.840860 57 8 0 4.790297 -0.762282 0.567426 58 8 0 3.272702 -2.023628 -1.100713 59 1 0 4.099541 -2.499053 -0.915660 60 8 0 0.430794 -1.420285 1.022846 61 1 0 0.660049 -0.683020 1.609686 62 6 0 2.487959 2.336629 -0.690484 63 8 0 3.492443 2.961146 -0.022120 64 8 0 1.715330 2.959623 -1.401622 65 6 0 3.529019 4.391972 -0.130698 66 1 0 3.700379 4.689958 -1.179058 67 1 0 2.580352 4.824741 0.228978 68 1 0 4.371640 4.693442 0.513150 69 6 0 6.977768 -1.590127 1.140056 70 6 0 7.438214 0.165177 -0.464906 71 6 0 6.851510 1.293983 0.407149 72 6 0 6.310850 0.744629 1.743946 73 6 0 5.797712 -0.695231 1.581575 74 1 0 7.520525 -1.951160 2.041629 75 1 0 6.021734 1.784962 -0.146765 76 1 0 7.142281 0.734567 2.482434 77 1 0 5.395631 -1.062846 2.546715 78 1 0 6.671363 -0.244499 -1.154630 79 8 0 7.955963 -0.887857 0.379237 80 8 0 8.514942 0.559382 -1.245896 81 1 0 9.142197 1.012697 -0.659402 82 8 0 7.899500 2.224562 0.636605 83 1 0 7.549981 2.899518 1.237116 84 8 0 5.338603 1.599526 2.305329 85 1 0 4.602032 1.686439 1.672868 86 6 0 6.501363 -2.803555 0.358381 87 8 0 7.194038 -3.107173 -0.761227 88 8 0 5.549418 -3.507173 0.667519 89 1 0 7.924590 -2.467850 -0.869971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231954 0.0230714 0.0217986 Leave Link 202 at Sat Mar 29 06:59:39 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 7754.9344942818 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 06:59:40 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 9.86D-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= 688 708 716 718 733 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 06:59:43 2014, MaxMem= 1048576000 cpu: 29.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 06:59:43 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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.000886 0.010332 -0.004264 Rot= 1.000000 -0.000008 0.000172 0.000127 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= -2856.83259809535 Leave Link 401 at Sat Mar 29 06:59:50 2014, MaxMem= 1048576000 cpu: 52.4 (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= -2856.85380605580 DIIS: error= 5.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.85380605580 IErMin= 1 ErrMin= 5.91D-03 ErrMax= 5.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-02 BMatP= 4.59D-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= 1.399 Goal= None Shift= 0.000 GapD= 1.399 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.19D-04 MaxDP=2.40D-02 OVMax= 3.92D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.19D-04 CP: 9.99D-01 E= -2856.93132629206 Delta-E= -0.077520236257 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93132629206 IErMin= 2 ErrMin= 1.29D-03 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 4.59D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: -0.298D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.294D-01 0.103D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.17D-05 MaxDP=7.72D-03 DE=-7.75D-02 OVMax= 9.65D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.78D-05 CP: 9.98D-01 1.06D+00 E= -2856.93060146582 Delta-E= 0.000724826234 Rises=F Damp=F DIIS: error= 2.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.93132629206 IErMin= 2 ErrMin= 1.29D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 1.77D-01 WtEn= 8.23D-01 Coeff-Com: -0.419D-01 0.645D+00 0.396D+00 Coeff-En: 0.000D+00 0.617D+00 0.383D+00 Coeff: -0.739D-02 0.622D+00 0.385D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.01D-05 MaxDP=6.40D-03 DE= 7.25D-04 OVMax= 1.05D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.83D-05 CP: 9.98D-01 1.07D+00 3.99D-01 E= -2856.93257016337 Delta-E= -0.001968697545 Rises=F Damp=F DIIS: error= 5.98D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93257016337 IErMin= 4 ErrMin= 5.98D-04 ErrMax= 5.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03 Coeff-Com: -0.209D-01 0.258D+00 0.240D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.505D-02 0.995D+00 Coeff: -0.208D-01 0.256D+00 0.238D+00 0.526D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=2.56D-03 DE=-1.97D-03 OVMax= 3.62D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.13D-05 CP: 9.98D-01 1.08D+00 4.73D-01 6.18D-01 E= -2856.93268953358 Delta-E= -0.000119370210 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93268953358 IErMin= 5 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.684D-02 0.686D-01 0.929D-01 0.334D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.122D+00 0.878D+00 Coeff: -0.682D-02 0.684D-01 0.927D-01 0.334D+00 0.512D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=8.12D-04 DE=-1.19D-04 OVMax= 8.18D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.93277275735 Delta-E= -0.000083223771 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93277275735 IErMin= 1 ErrMin= 6.68D-05 ErrMax= 6.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-06 BMatP= 8.71D-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=5.70D-06 MaxDP=8.12D-04 DE=-8.32D-05 OVMax= 4.58D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.93277697083 Delta-E= -0.000004213483 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93277697083 IErMin= 1 ErrMin= 6.68D-05 ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 8.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D+00 0.605D+00 Coeff: 0.395D+00 0.605D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=6.04D-04 DE=-4.21D-06 OVMax= 5.79D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.85D-06 CP: 1.00D+00 9.84D-01 E= -2856.93277817891 Delta-E= -0.000001208075 Rises=F Damp=F DIIS: error= 8.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93277817891 IErMin= 1 ErrMin= 6.68D-05 ErrMax= 8.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-06 BMatP= 4.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-01 0.449D+00 0.532D+00 Coeff: 0.187D-01 0.449D+00 0.532D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=3.86D-04 DE=-1.21D-06 OVMax= 4.35D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.40D-07 CP: 1.00D+00 1.00D+00 5.47D-01 E= -2856.93278050452 Delta-E= -0.000002325616 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93278050452 IErMin= 4 ErrMin= 2.36D-05 ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 3.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-02 0.276D+00 0.357D+00 0.372D+00 Coeff: -0.420D-02 0.276D+00 0.357D+00 0.372D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=7.80D-05 DE=-2.33D-06 OVMax= 1.29D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.00D+00 5.65D-01 4.12D-01 E= -2856.93278070121 Delta-E= -0.000000196687 Rises=F Damp=F DIIS: error= 3.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93278070121 IErMin= 5 ErrMin= 3.51D-06 ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-09 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.133D+00 0.174D+00 0.209D+00 0.487D+00 Coeff: -0.322D-02 0.133D+00 0.174D+00 0.209D+00 0.487D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.92D-08 MaxDP=1.01D-05 DE=-1.97D-07 OVMax= 1.27D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.63D-08 CP: 1.00D+00 1.00D+00 5.63D-01 4.31D-01 7.15D-01 E= -2856.93278070605 Delta-E= -0.000000004842 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93278070605 IErMin= 6 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 5.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-03 0.311D-01 0.412D-01 0.546D-01 0.198D+00 0.676D+00 Coeff: -0.958D-03 0.311D-01 0.412D-01 0.546D-01 0.198D+00 0.676D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=2.12D-06 DE=-4.84D-09 OVMax= 4.51D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 1.00D+00 5.64D-01 4.34D-01 7.51D-01 CP: 9.20D-01 E= -2856.93278070579 Delta-E= 0.000000000266 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.93278070605 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-11 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-04-0.113D-02-0.129D-02 0.118D-02 0.437D-01 0.383D+00 Coeff-Com: 0.575D+00 Coeff: -0.879D-04-0.113D-02-0.129D-02 0.118D-02 0.437D-01 0.383D+00 Coeff: 0.575D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.17D-06 DE= 2.66D-10 OVMax= 4.01D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.80D-09 CP: 1.00D+00 1.00D+00 5.64D-01 4.36D-01 7.61D-01 CP: 9.91D-01 7.26D-01 E= -2856.93278070602 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 9.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.93278070605 IErMin= 8 ErrMin= 9.03D-08 ErrMax= 9.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 5.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.895D-04-0.554D-02-0.723D-02-0.782D-02-0.290D-02 0.136D+00 Coeff-Com: 0.365D+00 0.523D+00 Coeff: 0.895D-04-0.554D-02-0.723D-02-0.782D-02-0.290D-02 0.136D+00 Coeff: 0.365D+00 0.523D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.63D-09 MaxDP=4.22D-07 DE=-2.29D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -2856.93278071 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0088 KE= 2.831955312668D+03 PE=-2.220260469336D+04 EE= 8.758782105705D+03 Leave Link 502 at Sat Mar 29 07:04:54 2014, MaxMem= 1048576000 cpu: 2422.8 (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 07:04:55 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 07:04:55 2014, MaxMem= 1048576000 cpu: 0.2 (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 07:06:34 2014, MaxMem= 1048576000 cpu: 792.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.91498782D+00 8.04012711D-01-1.07296656D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005841182 0.000887232 -0.006567791 2 6 0.006750300 -0.009004145 -0.009306213 3 6 -0.001591186 0.008630293 -0.001854411 4 6 -0.003336362 0.007368314 -0.002421832 5 6 -0.003867462 0.000287808 0.005213897 6 1 0.000936124 -0.001945066 0.008969800 7 1 0.004435168 -0.007580406 -0.004391621 8 1 0.005676800 -0.001601120 -0.000976014 9 1 0.001751580 0.006371205 0.008492282 10 8 -0.005905418 0.003815913 0.003177923 11 8 -0.004643095 -0.006308129 -0.000299812 12 8 -0.004669986 -0.000618025 0.001375913 13 1 0.004780630 -0.000095896 -0.000925147 14 8 -0.001025060 -0.001440176 -0.003428125 15 1 -0.002039407 -0.000900283 0.000802943 16 6 -0.005734987 -0.013373982 0.031296462 17 8 0.001374562 0.012389088 -0.008095383 18 8 0.002573792 0.001797678 -0.018071157 19 6 0.002229808 -0.004285005 -0.003219158 20 1 -0.000977630 0.007726467 -0.003734508 21 1 0.004687453 -0.001499182 0.003724231 22 1 -0.005924280 -0.002185499 0.000993688 23 6 0.011476921 0.000398613 0.007920863 24 6 0.008824288 -0.006979621 -0.004119309 25 6 0.001752070 0.010439662 0.002197331 26 6 -0.002404824 0.009412162 0.010177291 27 6 -0.005977265 -0.001894351 0.006137747 28 1 -0.005746167 0.002238681 -0.008120663 29 1 -0.002649873 -0.010121241 -0.000259509 30 1 0.007480698 -0.006147590 -0.006583318 31 1 -0.001193147 0.000205658 -0.009422626 32 1 -0.004970367 -0.006636381 0.007925197 33 8 -0.006116549 0.006410361 -0.003119904 34 8 0.002310725 0.009000280 -0.004584218 35 8 -0.003901274 -0.000395899 0.003184056 36 1 0.002862910 -0.000855319 0.000332836 37 8 -0.001464242 0.003642709 -0.003704695 38 1 -0.000051396 -0.001552563 -0.001406311 39 6 -0.008947105 -0.026178711 -0.012955035 40 8 0.000598842 0.007363608 0.010887047 41 8 0.007058770 0.015744532 0.003458479 42 6 -0.000612804 -0.002693182 -0.004076624 43 1 -0.003597622 -0.003916148 0.006532657 44 1 -0.003540896 0.005164660 -0.002993854 45 1 0.006810707 -0.000475465 -0.000594206 46 6 0.005233389 -0.006314379 -0.004137432 47 6 0.007650273 0.009786166 -0.003080502 48 6 0.000168948 -0.008959384 0.000192067 49 6 -0.004788758 -0.011390824 -0.002152025 50 6 -0.002156262 0.004489722 -0.008135479 51 1 -0.006700155 0.003779176 0.005329267 52 1 -0.000590537 0.007762036 -0.004340290 53 1 0.005537473 0.006461754 0.006045095 54 1 0.001740775 -0.000181516 0.008826581 55 1 0.002692857 0.001116140 -0.008947381 56 8 -0.007942903 -0.004379888 0.004382946 57 8 -0.003869119 -0.006563048 0.011117886 58 8 -0.000736615 0.000203545 -0.001994531 59 1 0.000786089 -0.000270452 0.000320711 60 8 -0.000113446 -0.002214054 0.003766877 61 1 -0.001280579 0.002675087 -0.000402045 62 6 -0.000804155 0.026960821 -0.006864578 63 8 -0.004251498 -0.011557905 0.000340322 64 8 0.008015401 -0.013616895 0.006245363 65 6 0.001906691 0.005977365 0.000103422 66 1 -0.001184964 -0.000656955 0.006865263 67 1 0.006310895 -0.001915170 -0.002559902 68 1 -0.006687984 -0.000213566 -0.005308098 69 6 0.007688944 0.000418876 0.008785805 70 6 0.008106160 -0.001191550 -0.011112674 71 6 -0.002047254 0.002234634 -0.002818166 72 6 -0.000552246 -0.001499430 0.007357863 73 6 0.001860751 -0.003428559 0.005103801 74 1 -0.006445220 0.002235627 -0.007172052 75 1 0.005480188 -0.005156921 0.003486486 76 1 -0.005168768 -0.001469821 -0.009079489 77 1 0.002476528 0.002680348 -0.007727458 78 1 0.005709896 0.003261801 0.006615939 79 8 -0.001329420 -0.000984412 0.002744270 80 8 -0.008078624 -0.002023528 -0.003294929 81 1 -0.001330936 0.004327113 0.001885404 82 8 0.001246897 0.000907870 -0.000128340 83 1 0.000057346 0.001118809 0.001700286 84 8 0.000731935 0.004350819 0.001749232 85 1 -0.003124509 -0.001201283 -0.000766986 86 6 -0.016123727 -0.029725054 -0.011973897 87 8 -0.000729468 0.004514413 0.005652641 88 8 0.011773918 0.015367218 0.002763170 89 1 0.001536869 0.003673712 0.003046357 ------------------------------------------------------------------- Cartesian Forces: Max 0.031296462 RMS 0.006609535 Leave Link 716 at Sat Mar 29 07:06:34 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017661107 RMS 0.003662148 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 = .36621D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.72D-02 DEPred=-4.26D-02 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1177D+00 Trust test= 8.74D-01 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00314 0.00317 0.00417 0.00429 Eigenvalues --- 0.00455 0.00521 0.00530 0.00623 0.00672 Eigenvalues --- 0.00920 0.00942 0.00980 0.01001 0.01022 Eigenvalues --- 0.01273 0.01290 0.01315 0.01328 0.01330 Eigenvalues --- 0.01332 0.01342 0.01359 0.01373 0.01435 Eigenvalues --- 0.01443 0.01451 0.01452 0.01471 0.01485 Eigenvalues --- 0.01515 0.01519 0.01521 0.01523 0.01567 Eigenvalues --- 0.01604 0.01609 0.01821 0.01856 0.02161 Eigenvalues --- 0.02207 0.02212 0.02263 0.02329 0.03017 Eigenvalues --- 0.03047 0.03076 0.03419 0.03534 0.03599 Eigenvalues --- 0.03926 0.04112 0.04410 0.04463 0.04549 Eigenvalues --- 0.04572 0.04579 0.04666 0.04730 0.04740 Eigenvalues --- 0.04809 0.04838 0.04858 0.04881 0.05012 Eigenvalues --- 0.05014 0.05057 0.05116 0.05186 0.05415 Eigenvalues --- 0.05434 0.05546 0.05840 0.05925 0.05932 Eigenvalues --- 0.06165 0.06249 0.06367 0.06447 0.06505 Eigenvalues --- 0.06666 0.06705 0.06802 0.06932 0.06981 Eigenvalues --- 0.07061 0.07126 0.07201 0.07363 0.07468 Eigenvalues --- 0.07789 0.08183 0.08446 0.08634 0.09401 Eigenvalues --- 0.09485 0.09811 0.09841 0.10044 0.10241 Eigenvalues --- 0.10265 0.10794 0.10799 0.10802 0.10986 Eigenvalues --- 0.11067 0.11090 0.12389 0.12547 0.12768 Eigenvalues --- 0.12954 0.15297 0.15417 0.15860 0.15925 Eigenvalues --- 0.15991 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 0.16067 0.16481 Eigenvalues --- 0.16843 0.16912 0.16945 0.17534 0.17633 Eigenvalues --- 0.17684 0.18278 0.19030 0.19190 0.19429 Eigenvalues --- 0.19664 0.19817 0.20005 0.20368 0.20523 Eigenvalues --- 0.20593 0.21113 0.21238 0.21630 0.23822 Eigenvalues --- 0.24974 0.24983 0.24991 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26107 0.26165 Eigenvalues --- 0.26224 0.26515 0.26861 0.27043 0.27361 Eigenvalues --- 0.27720 0.27783 0.27809 0.28093 0.28134 Eigenvalues --- 0.28255 0.28494 0.28509 0.30273 0.30338 Eigenvalues --- 0.30413 0.30428 0.30469 0.30583 0.30596 Eigenvalues --- 0.30625 0.30695 0.30780 0.30809 0.30832 Eigenvalues --- 0.30877 0.30905 0.31070 0.31158 0.31200 Eigenvalues --- 0.31219 0.31279 0.31530 0.31589 0.31648 Eigenvalues --- 0.31744 0.31791 0.31883 0.31934 0.31939 Eigenvalues --- 0.31949 0.31962 0.32836 0.33535 0.33700 Eigenvalues --- 0.36386 0.37697 0.38374 0.38740 0.40722 Eigenvalues --- 0.40782 0.40833 0.40932 0.41167 0.41209 Eigenvalues --- 0.41272 0.41332 0.41530 0.41803 0.41960 Eigenvalues --- 0.42724 0.42924 0.42945 0.43395 0.43476 Eigenvalues --- 0.43523 0.43564 0.44045 0.44578 0.46331 Eigenvalues --- 0.47346 0.48122 0.51944 0.52545 0.52674 Eigenvalues --- 0.53030 0.53324 0.53344 0.53417 0.53493 Eigenvalues --- 0.53718 0.53756 0.53933 0.54013 0.54191 Eigenvalues --- 0.54493 0.55377 0.87576 0.89930 0.90154 Eigenvalues --- 0.90453 RFO step: Lambda=-3.13012187D-02 EMin= 3.13404102D-03 Quartic linear search produced a step of 0.67815. Iteration 1 RMS(Cart)= 0.22453283 RMS(Int)= 0.00764039 Iteration 2 RMS(Cart)= 0.02056622 RMS(Int)= 0.00028249 Iteration 3 RMS(Cart)= 0.00023106 RMS(Int)= 0.00026922 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026922 ITry= 1 IFail=0 DXMaxC= 1.33D+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 2.52834 -0.00146 -0.00542 0.00064 -0.00463 2.52371 R2 2.60189 -0.00704 -0.00356 -0.01951 -0.02292 2.57897 R3 2.82295 0.00186 0.00846 0.00092 0.00939 2.83233 R4 2.91181 0.00337 0.00189 0.01434 0.01614 2.92795 R5 2.10630 -0.01050 -0.02310 -0.03062 -0.05373 2.05257 R6 2.69635 -0.00323 0.00471 -0.01641 -0.01172 2.68463 R7 2.68270 -0.00626 0.00533 -0.02623 -0.02090 2.66181 R8 2.90698 -0.00071 -0.00135 -0.00108 -0.00259 2.90439 R9 2.10296 -0.00910 -0.02163 -0.02477 -0.04641 2.05655 R10 2.67583 -0.00036 0.00349 -0.00412 -0.00062 2.67520 R11 2.82240 0.00419 0.00677 0.01408 0.02087 2.84327 R12 2.10734 -0.00942 -0.02084 -0.02719 -0.04803 2.05930 R13 2.70538 0.00451 0.00959 0.00828 0.01787 2.72326 R14 2.06430 -0.00488 -0.01118 -0.01191 -0.02309 2.04122 R15 2.70526 -0.00122 0.00490 -0.00850 -0.00360 2.70166 R16 1.83939 0.00389 0.00416 0.00778 0.01194 1.85132 R17 1.82945 0.00225 0.00424 0.00293 0.00717 1.83662 R18 2.57523 -0.01044 0.00081 -0.03093 -0.03011 2.54511 R19 2.31033 -0.01652 -0.01197 -0.01944 -0.03141 2.27892 R20 2.71757 0.00204 0.01377 -0.00400 0.00977 2.72734 R21 2.08701 -0.00843 -0.01908 -0.02268 -0.04176 2.04525 R22 2.08702 -0.00610 -0.01496 -0.01519 -0.03015 2.05687 R23 2.08120 -0.00628 -0.02247 -0.00975 -0.03222 2.04898 R24 2.93069 0.00127 0.00572 0.00094 0.00647 2.93716 R25 2.10667 -0.01006 -0.02364 -0.02811 -0.05175 2.05492 R26 2.70547 0.00129 0.00398 0.00008 0.00375 2.70922 R27 2.86045 0.00440 0.00370 0.01745 0.02115 2.88160 R28 2.93113 0.00331 0.01104 0.00826 0.01961 2.95073 R29 2.09193 -0.01147 -0.02611 -0.03191 -0.05802 2.03391 R30 2.68628 0.00244 0.00861 0.00129 0.01006 2.69634 R31 2.68579 -0.00280 0.00400 -0.01316 -0.00915 2.67664 R32 2.91233 -0.00014 0.00168 -0.00170 -0.00003 2.91230 R33 2.09663 -0.01033 -0.02370 -0.02866 -0.05236 2.04427 R34 2.67574 0.00345 0.00834 0.00496 0.01330 2.68903 R35 2.92655 0.00271 0.00969 0.00638 0.01612 2.94267 R36 2.09528 -0.01157 -0.02714 -0.03188 -0.05901 2.03627 R37 2.68508 0.00570 0.00965 0.01183 0.02149 2.70656 R38 2.08565 -0.00855 -0.02410 -0.01924 -0.04335 2.04230 R39 2.69803 -0.00041 0.00194 -0.00307 -0.00113 2.69690 R40 1.83011 0.00109 0.00157 0.00182 0.00339 1.83349 R41 1.83386 0.00193 0.00293 0.00313 0.00606 1.83992 R42 2.55606 -0.00908 -0.01080 -0.01759 -0.02839 2.52767 R43 2.31077 -0.01479 -0.01266 -0.01602 -0.02868 2.28209 R44 2.70689 0.00239 0.00266 0.00655 0.00921 2.71610 R45 2.08382 -0.00811 -0.01932 -0.02087 -0.04019 2.04363 R46 2.08542 -0.00682 -0.01643 -0.01727 -0.03370 2.05173 R47 2.08539 -0.00674 -0.01623 -0.01704 -0.03327 2.05212 R48 2.90553 0.00127 -0.00017 0.00697 0.00672 2.91225 R49 2.10726 -0.00932 -0.02134 -0.02633 -0.04767 2.05959 R50 2.70548 0.00112 0.00144 0.00183 0.00302 2.70851 R51 2.85508 0.00500 0.00476 0.01912 0.02389 2.87897 R52 2.93439 0.00094 0.00860 -0.00414 0.00478 2.93917 R53 2.09236 -0.00918 -0.02177 -0.02441 -0.04618 2.04618 R54 2.69241 0.00082 0.01077 -0.00855 0.00250 2.69491 R55 2.68633 -0.00443 0.00399 -0.01891 -0.01491 2.67141 R56 2.91030 -0.00107 -0.00202 -0.00135 -0.00351 2.90679 R57 2.09947 -0.00883 -0.02018 -0.02443 -0.04461 2.05486 R58 2.67266 0.00151 0.00195 0.00361 0.00556 2.67822 R59 2.95623 0.00445 0.02110 0.00811 0.02909 2.98532 R60 2.09522 -0.01033 -0.02377 -0.02851 -0.05228 2.04294 R61 2.68130 0.00352 0.00759 0.00594 0.01353 2.69483 R62 2.09173 -0.00899 -0.02110 -0.02399 -0.04510 2.04664 R63 2.70428 -0.00110 0.00361 -0.00697 -0.00336 2.70091 R64 1.83599 0.00086 0.00187 0.00097 0.00284 1.83883 R65 1.83264 0.00149 0.00210 0.00254 0.00465 1.83729 R66 2.56733 -0.00701 -0.00760 -0.01442 -0.02202 2.54531 R67 2.30732 -0.01566 -0.01334 -0.01685 -0.03019 2.27713 R68 2.71252 0.00326 0.00479 0.00802 0.01281 2.72534 R69 2.08489 -0.00688 -0.01678 -0.01725 -0.03403 2.05086 R70 2.08438 -0.00701 -0.01704 -0.01761 -0.03466 2.04972 R71 2.08336 -0.00827 -0.01959 -0.02136 -0.04094 2.04242 R72 2.92041 0.00047 0.00446 -0.00006 0.00434 2.92475 R73 2.10241 -0.00968 -0.02149 -0.02765 -0.04914 2.05327 R74 2.69171 0.00448 0.00774 0.01113 0.01888 2.71059 R75 2.87237 0.00629 0.00277 0.02775 0.03051 2.90289 R76 2.91466 0.00083 0.00174 0.00337 0.00521 2.91987 R77 2.09718 -0.00926 -0.02143 -0.02537 -0.04680 2.05038 R78 2.73163 0.00468 0.01045 0.00807 0.01852 2.75016 R79 2.62167 -0.00586 -0.00349 -0.01591 -0.01940 2.60228 R80 2.91602 0.00052 0.00522 -0.00245 0.00280 2.91882 R81 2.10126 -0.00810 -0.02012 -0.02112 -0.04124 2.06002 R82 2.68375 0.00254 0.00443 0.00527 0.00970 2.69345 R83 2.90482 -0.00153 -0.00122 -0.00959 -0.01089 2.89393 R84 2.10154 -0.00988 -0.02265 -0.02765 -0.05030 2.05124 R85 2.66663 0.00395 0.00625 0.00824 0.01449 2.68112 R86 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1.61862 -0.00324 -0.02034 -0.03079 -0.05099 1.56763 D211 -0.45523 -0.00377 -0.02185 -0.03791 -0.05957 -0.51480 D212 1.15156 -0.00062 -0.00578 0.00117 -0.00448 1.14708 D213 -0.98581 0.00066 0.00496 0.02011 0.02481 -0.96101 D214 -2.98755 -0.00195 -0.00469 0.01384 0.00950 -2.97804 D215 0.88001 -0.00190 -0.00482 -0.04516 -0.05020 0.82980 D216 3.02760 -0.00352 -0.01819 -0.06133 -0.07941 2.94819 D217 -1.21722 -0.00163 -0.00818 -0.06607 -0.07414 -1.29136 D218 -0.53481 -0.00024 -0.00090 0.00082 -0.00008 -0.53489 D219 1.53649 -0.00072 -0.00597 -0.01363 -0.01948 1.51701 D220 -2.73797 -0.00039 -0.00555 -0.00613 -0.01168 -2.74965 D221 1.56444 -0.00075 -0.00315 -0.00953 -0.01273 1.55171 D222 -2.64744 -0.00122 -0.00822 -0.02398 -0.03214 -2.67958 D223 -0.63871 -0.00090 -0.00780 -0.01648 -0.02434 -0.66305 D224 -2.60499 -0.00073 -0.00379 -0.00779 -0.01161 -2.61661 D225 -0.53369 -0.00121 -0.00886 -0.02224 -0.03102 -0.56471 D226 1.47503 -0.00088 -0.00844 -0.01474 -0.02321 1.45182 D227 -3.07080 -0.00039 -0.00159 0.00707 0.00546 -3.06534 D228 -0.95465 0.00162 0.00812 0.01605 0.02422 -0.93044 D229 1.14992 0.00008 0.00061 0.00911 0.00968 1.15960 D230 -0.99198 -0.00275 -0.01594 -0.02571 -0.04154 -1.03351 D231 1.07257 -0.00017 -0.00299 -0.00995 -0.01302 1.05955 D232 -3.12162 -0.00015 -0.00528 0.00000 -0.00535 -3.12698 D233 -3.06664 -0.00073 -0.00442 0.00044 -0.00383 -3.07047 D234 -1.00209 0.00185 0.00853 0.01620 0.02469 -0.97740 D235 1.08690 0.00187 0.00624 0.02615 0.03236 1.11925 D236 1.20571 -0.00213 -0.00891 -0.02055 -0.02933 1.17638 D237 -3.01292 0.00045 0.00405 -0.00479 -0.00082 -3.01374 D238 -0.92393 0.00047 0.00175 0.00517 0.00685 -0.91708 D239 1.03963 0.00197 0.00996 0.03692 0.04685 1.08648 D240 -1.15137 0.00128 0.00301 0.03452 0.03757 -1.11379 D241 3.08656 0.00031 0.00113 0.02320 0.02432 3.11087 D242 0.01463 0.00032 0.00201 0.00529 0.00726 0.02189 D243 -3.13027 0.00030 -0.00024 0.01041 0.01021 -3.12006 Item Value Threshold Converged? Maximum Force 0.017661 0.000450 NO RMS Force 0.003662 0.000300 NO Maximum Displacement 1.325073 0.001800 NO RMS Displacement 0.232965 0.001200 NO Predicted change in Energy=-2.470188D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 07:06:35 2014, MaxMem= 1048576000 cpu: 4.3 (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 -7.007563 -0.540333 1.410112 2 6 0 -6.040660 -0.107163 -0.733883 3 6 0 -7.006823 1.090536 -0.914708 4 6 0 -8.315085 0.927668 -0.124708 5 6 0 -8.135827 0.117052 1.130112 6 1 0 -7.278230 1.086611 -1.968593 7 1 0 -8.623206 1.936689 0.148165 8 1 0 -8.934944 0.079470 1.855891 9 1 0 -6.380213 -0.927823 -1.359180 10 8 0 -5.913666 -0.591257 0.595688 11 8 0 -4.751224 0.192066 -1.215422 12 8 0 -6.407432 2.316569 -0.538341 13 1 0 -5.711308 2.526747 -1.194852 14 8 0 -9.271445 0.328911 -1.021140 15 1 0 -10.098482 0.187047 -0.530761 16 6 0 -6.829012 -1.310257 2.683595 17 8 0 -6.134328 -2.461942 2.613277 18 8 0 -7.273392 -0.892223 3.723834 19 6 0 -5.667966 -2.990588 1.353911 20 1 0 -5.359656 -4.006255 1.565427 21 1 0 -6.466460 -3.010192 0.614490 22 1 0 -4.831722 -2.423558 0.960429 23 6 0 -2.453942 -0.332146 -0.823092 24 6 0 -0.900548 1.476943 -0.916680 25 6 0 -1.843379 2.262642 0.048672 26 6 0 -3.315137 2.005503 -0.329302 27 6 0 -3.674466 0.490346 -0.323487 28 1 0 -1.873079 -0.709796 0.015031 29 1 0 -1.674079 3.321789 -0.092046 30 1 0 -3.924752 2.506262 0.404670 31 1 0 -3.933713 0.188715 0.681404 32 1 0 -0.476468 2.114625 -1.672947 33 8 0 -1.614448 0.483457 -1.650992 34 8 0 0.137026 0.911990 -0.135334 35 8 0 -1.606343 2.021624 1.430911 36 1 0 -1.493499 1.068312 1.571744 37 8 0 -3.633806 2.621405 -1.582482 38 1 0 -3.316880 2.033626 -2.291041 39 6 0 -2.936649 -1.574031 -1.564687 40 8 0 -2.665812 -1.542463 -2.874184 41 8 0 -3.504213 -2.467995 -0.984107 42 6 0 -3.124490 -2.691516 -3.605700 43 1 0 -2.830189 -2.525985 -4.633080 44 1 0 -2.668750 -3.599939 -3.223768 45 1 0 -4.203644 -2.788510 -3.533107 46 6 0 2.537139 0.889615 -0.541935 47 6 0 3.445886 -0.821361 0.816647 48 6 0 2.651601 -1.774747 -0.121036 49 6 0 1.218948 -1.259388 -0.340103 50 6 0 1.174571 0.236719 -0.845428 51 1 0 3.273439 0.514504 -1.252573 52 1 0 2.573815 -2.736101 0.381112 53 1 0 0.779716 -1.904100 -1.088535 54 1 0 0.966237 0.252520 -1.908118 55 1 0 3.350948 -1.123507 1.852086 56 8 0 2.939708 0.511381 0.780626 57 8 0 4.812280 -0.841546 0.454753 58 8 0 3.254672 -1.915832 -1.395793 59 1 0 4.082515 -2.408664 -1.259226 60 8 0 0.441775 -1.447058 0.840738 61 1 0 0.656438 -0.720099 1.449609 62 6 0 2.575884 2.408279 -0.656675 63 8 0 3.576400 2.918859 0.086611 64 8 0 1.868055 3.057268 -1.384572 65 6 0 3.711079 4.353610 0.029604 66 1 0 3.951759 4.677308 -0.977920 67 1 0 2.789570 4.832357 0.342853 68 1 0 4.514011 4.601548 0.709278 69 6 0 7.011854 -1.694163 1.062072 70 6 0 7.533646 0.244592 -0.325166 71 6 0 6.826985 1.245190 0.616560 72 6 0 6.209424 0.547835 1.848641 73 6 0 5.773940 -0.881076 1.511370 74 1 0 7.472591 -2.125111 1.946711 75 1 0 6.024063 1.731967 0.062742 76 1 0 6.990686 0.493531 2.600258 77 1 0 5.330500 -1.344245 2.387420 78 1 0 6.844142 -0.130655 -1.074189 79 8 0 8.025766 -0.879176 0.457724 80 8 0 8.578913 0.815388 -1.016485 81 1 0 9.098546 1.303542 -0.351867 82 8 0 7.805559 2.198817 1.022154 83 1 0 7.384632 2.789247 1.669018 84 8 0 5.164608 1.313793 2.427113 85 1 0 4.446209 1.412226 1.768852 86 6 0 6.636390 -2.852629 0.125742 87 8 0 7.477577 -2.963394 -0.907978 88 8 0 5.688102 -3.574426 0.310690 89 1 0 8.151115 -2.259942 -0.780357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1254539 0.0228049 0.0217268 Leave Link 202 at Sat Mar 29 07:06:35 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 7756.5217032852 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 07:06:35 2014, MaxMem= 1048576000 cpu: 0.7 (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= 1.07D-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= 696 697 701 704 715 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 07:06:40 2014, MaxMem= 1048576000 cpu: 43.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 07:06:41 2014, MaxMem= 1048576000 cpu: 2.1 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.001532 0.013463 -0.009328 Rot= 1.000000 0.000296 -0.000788 0.000413 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= -2856.85848263834 Leave Link 401 at Sat Mar 29 07:06:52 2014, MaxMem= 1048576000 cpu: 91.0 (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= -2856.72337701131 DIIS: error= 6.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.72337701131 IErMin= 1 ErrMin= 6.16D-03 ErrMax= 6.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.405 Goal= None Shift= 0.000 GapD= 1.405 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.88D-04 MaxDP=4.21D-02 OVMax= 6.06D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.87D-04 CP: 9.97D-01 E= -2856.93620164578 Delta-E= -0.212824634471 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93620164578 IErMin= 2 ErrMin= 1.41D-03 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-03 BMatP= 1.20D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: -0.253D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.250D-01 0.102D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=1.90D-02 DE=-2.13D-01 OVMax= 2.53D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.64D-04 CP: 9.96D-01 1.06D+00 E= -2856.93336561896 Delta-E= 0.002836026824 Rises=F Damp=F DIIS: error= 2.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.93620164578 IErMin= 2 ErrMin= 1.41D-03 ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-03 BMatP= 3.79D-03 IDIUse=3 WtCom= 1.66D-01 WtEn= 8.34D-01 Coeff-Com: -0.439D-01 0.655D+00 0.389D+00 Coeff-En: 0.000D+00 0.636D+00 0.364D+00 Coeff: -0.727D-02 0.639D+00 0.368D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.55D-02 DE= 2.84D-03 OVMax= 2.16D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.34D-05 CP: 9.96D-01 1.08D+00 4.14D-01 E= -2856.94018432597 Delta-E= -0.006818707014 Rises=F Damp=F DIIS: error= 7.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94018432597 IErMin= 4 ErrMin= 7.20D-04 ErrMax= 7.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 3.79D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.20D-03 Coeff-Com: -0.213D-01 0.248D+00 0.205D+00 0.568D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.246D+00 0.204D+00 0.571D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=3.78D-03 DE=-6.82D-03 OVMax= 4.82D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.89D-05 CP: 9.97D-01 1.08D+00 4.56D-01 6.78D-01 E= -2856.94039300060 Delta-E= -0.000208674628 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94039300060 IErMin= 5 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-05 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: -0.750D-02 0.718D-01 0.791D-01 0.364D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.172D+00 0.828D+00 Coeff: -0.747D-02 0.716D-01 0.789D-01 0.364D+00 0.493D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.80D-06 MaxDP=1.47D-03 DE=-2.09D-04 OVMax= 1.57D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 5.56D-06 CP: 9.97D-01 1.09D+00 4.61D-01 7.75D-01 6.41D-01 E= -2856.94044630754 Delta-E= -0.000053306945 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94044630754 IErMin= 6 ErrMin= 3.71D-05 ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 7.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.699D-02 0.163D-01 0.118D+00 0.240D+00 0.620D+00 Coeff: -0.130D-02 0.699D-02 0.163D-01 0.118D+00 0.240D+00 0.620D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=2.99D-04 DE=-5.33D-05 OVMax= 6.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.94053269524 Delta-E= -0.000086387696 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94053269524 IErMin= 1 ErrMin= 6.63D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-06 BMatP= 8.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=2.99D-04 DE=-8.64D-05 OVMax= 1.01D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.94053762793 Delta-E= -0.000004932686 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94053762793 IErMin= 2 ErrMin= 4.10D-05 ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 8.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D+00 0.688D+00 Coeff: 0.312D+00 0.688D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=5.19D-04 DE=-4.93D-06 OVMax= 1.44D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.05D-06 CP: 1.00D+00 9.87D-01 E= -2856.94053666495 Delta-E= 0.000000962978 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94053762793 IErMin= 2 ErrMin= 4.10D-05 ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 2.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03 0.539D+00 0.460D+00 Coeff: 0.201D-03 0.539D+00 0.460D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=2.92D-04 DE= 9.63D-07 OVMax= 7.97D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.92D-07 CP: 1.00D+00 1.00D+00 4.59D-01 E= -2856.94054022437 Delta-E= -0.000003559422 Rises=F Damp=F DIIS: error= 9.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94054022437 IErMin= 4 ErrMin= 9.21D-06 ErrMax= 9.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 2.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-02 0.320D+00 0.285D+00 0.401D+00 Coeff: -0.583D-02 0.320D+00 0.285D+00 0.401D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=4.13D-05 DE=-3.56D-06 OVMax= 4.97D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.00D+00 4.67D-01 5.03D-01 E= -2856.94054028073 Delta-E= -0.000000056363 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94054028073 IErMin= 5 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 7.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02 0.158D+00 0.142D+00 0.238D+00 0.467D+00 Coeff: -0.343D-02 0.158D+00 0.142D+00 0.238D+00 0.467D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=1.12D-05 DE=-5.64D-08 OVMax= 1.71D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.87D-08 CP: 1.00D+00 1.00D+00 4.69D-01 5.28D-01 7.12D-01 E= -2856.94054028293 Delta-E= -0.000000002197 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94054028293 IErMin= 6 ErrMin= 4.68D-07 ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-03 0.274D-01 0.254D-01 0.549D-01 0.250D+00 0.643D+00 Coeff: -0.774D-03 0.274D-01 0.254D-01 0.549D-01 0.250D+00 0.643D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=2.97D-06 DE=-2.20D-09 OVMax= 5.82D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.00D+00 4.69D-01 5.32D-01 7.69D-01 CP: 8.01D-01 E= -2856.94054028318 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94054028318 IErMin= 7 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 2.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-04-0.242D-02-0.168D-02 0.395D-02 0.886D-01 0.366D+00 Coeff-Com: 0.546D+00 Coeff: -0.568D-04-0.242D-02-0.168D-02 0.395D-02 0.886D-01 0.366D+00 Coeff: 0.546D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.14D-09 MaxDP=7.62D-07 DE=-2.51D-10 OVMax= 1.07D-06 SCF Done: E(RB3LYP) = -2856.94054028 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0085 KE= 2.832835799492D+03 PE=-2.220588482198D+04 EE= 8.759586778916D+03 Leave Link 502 at Sat Mar 29 07:13:30 2014, MaxMem= 1048576000 cpu: 3169.9 (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 07:13:31 2014, MaxMem= 1048576000 cpu: 6.1 (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 07:13:31 2014, MaxMem= 1048576000 cpu: 0.3 (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 07:15:24 2014, MaxMem= 1048576000 cpu: 906.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.84094695D+00 5.48375730D-01-1.08291393D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001681711 0.000276961 -0.003444648 2 6 0.001129017 0.004288051 0.002437812 3 6 0.005742836 0.000349667 0.004264866 4 6 -0.000038040 -0.007737873 0.000706067 5 6 0.000457273 0.003223163 -0.004333259 6 1 -0.001374870 0.001968920 -0.006762393 7 1 -0.002959959 0.005477750 0.000318600 8 1 -0.002247130 0.000651268 0.002793789 9 1 -0.005437154 -0.006677661 -0.002093626 10 8 -0.004116343 0.015292024 -0.001986704 11 8 0.000219509 0.004853685 -0.002301980 12 8 0.000234765 -0.000181216 -0.001265595 13 1 0.000902024 -0.002135443 0.003960723 14 8 0.001921306 0.000776274 0.000869204 15 1 0.002047641 0.000193782 0.000155357 16 6 0.006693903 0.001564356 -0.008709033 17 8 0.000194931 0.001217410 0.004333671 18 8 -0.003646974 -0.004566958 0.007797704 19 6 0.001715675 -0.005802414 0.002408617 20 1 0.000582526 -0.006304705 0.003592959 21 1 -0.002990659 -0.000803749 -0.002053022 22 1 0.001445341 -0.003721520 0.001830593 23 6 -0.000462433 0.003802624 -0.003216228 24 6 -0.001700292 -0.009272358 0.009333696 25 6 0.000915943 -0.007718033 0.001158426 26 6 -0.000374964 -0.005284947 -0.007452287 27 6 0.005249597 0.001587702 -0.005429501 28 1 0.003678896 -0.001138493 0.005301217 29 1 0.002653000 0.007173032 -0.000381473 30 1 -0.006391618 0.004960663 0.005452120 31 1 -0.000655648 -0.001991912 0.004833606 32 1 0.003012856 0.006545018 -0.007874408 33 8 0.000190671 -0.000466936 -0.000144457 34 8 -0.000796546 0.004143800 -0.000915043 35 8 -0.003497357 -0.001227227 -0.002266252 36 1 0.002015630 0.000966212 -0.001214852 37 8 -0.000320107 -0.001036228 0.000748910 38 1 0.000120102 -0.000161462 0.001904325 39 6 0.006545336 0.012087774 -0.002458768 40 8 -0.001460656 -0.003258275 0.001593648 41 8 -0.002966630 -0.008603661 0.000630160 42 6 0.000036560 0.000375938 0.000360022 43 1 0.002073797 0.001827459 -0.005399059 44 1 0.002796019 -0.003620628 0.002396625 45 1 -0.004990939 0.000630781 0.000792493 46 6 -0.004676957 0.002458205 0.004055866 47 6 0.004551836 0.002003188 -0.004489248 48 6 0.001501795 0.005902573 -0.001018955 49 6 0.000400887 0.004207197 0.005126506 50 6 0.000764787 -0.001580404 0.006858977 51 1 0.002413523 -0.002585550 -0.005001691 52 1 0.000334597 -0.005880494 0.002160166 53 1 -0.005023936 -0.003592488 -0.005080395 54 1 0.000826421 0.000651441 -0.006581533 55 1 -0.002815297 -0.002064663 0.006697719 56 8 0.000533313 -0.004771488 0.000691212 57 8 -0.004641391 -0.004677084 -0.004269604 58 8 0.000239333 0.000272413 0.000723552 59 1 -0.000063192 0.001134702 0.000103356 60 8 0.004598453 -0.000026042 -0.000181231 61 1 -0.001097037 0.000675694 -0.001766312 62 6 0.003726159 -0.007225320 0.003505165 63 8 -0.001392597 0.003289748 0.000514356 64 8 -0.005664434 0.004584662 -0.004940953 65 6 -0.000960284 -0.002096277 -0.000801636 66 1 0.001207801 0.000416101 -0.005108296 67 1 -0.004821027 0.001524421 0.001731026 68 1 0.004740590 0.000183408 0.004144674 69 6 -0.006532157 0.008811076 -0.003184413 70 6 -0.001630738 0.005316828 0.001919999 71 6 0.001983421 -0.002380531 0.003948575 72 6 -0.005597462 0.001156807 -0.002249575 73 6 0.003626302 0.005515154 -0.004304328 74 1 0.003055847 -0.001801697 0.005051222 75 1 -0.002513954 0.002722748 -0.003814698 76 1 0.004814270 -0.000693102 0.005211666 77 1 -0.001937124 -0.003635629 0.004978828 78 1 -0.006070534 -0.002755786 -0.002688836 79 8 0.004946740 -0.001056467 0.000589011 80 8 0.002879348 -0.006361796 0.005517968 81 1 -0.000094458 0.003749116 -0.001618231 82 8 -0.000749085 0.000664249 0.000288227 83 1 0.000424561 -0.001387079 -0.000566419 84 8 0.003621164 0.000936818 -0.001072424 85 1 0.000621315 -0.000797835 0.000793406 86 6 0.005240794 0.006215848 -0.001772249 87 8 -0.002614315 -0.006146623 -0.002179783 88 8 -0.004682133 -0.004903002 -0.001043301 89 1 0.002059726 0.001504344 -0.001149984 ------------------------------------------------------------------- Cartesian Forces: Max 0.015292024 RMS 0.003815807 Leave Link 716 at Sat Mar 29 07:15:24 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 0.052345383 RMS 0.005017310 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 = .50173D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.76D-03 DEPred=-2.47D-02 R= 3.14D-01 Trust test= 3.14D-01 RLast= 6.92D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00317 0.00322 0.00434 0.00439 Eigenvalues --- 0.00460 0.00513 0.00530 0.00623 0.00672 Eigenvalues --- 0.00970 0.00979 0.01007 0.01053 0.01070 Eigenvalues --- 0.01265 0.01273 0.01290 0.01325 0.01330 Eigenvalues --- 0.01338 0.01352 0.01372 0.01419 0.01449 Eigenvalues --- 0.01452 0.01471 0.01480 0.01490 0.01508 Eigenvalues --- 0.01515 0.01518 0.01523 0.01553 0.01566 Eigenvalues --- 0.01595 0.01625 0.01807 0.01890 0.02160 Eigenvalues --- 0.02206 0.02218 0.02264 0.02392 0.03009 Eigenvalues --- 0.03041 0.03061 0.03420 0.03586 0.03690 Eigenvalues --- 0.03995 0.04210 0.04344 0.04447 0.04504 Eigenvalues --- 0.04527 0.04658 0.04665 0.04715 0.04753 Eigenvalues --- 0.04812 0.04839 0.04939 0.04956 0.05081 Eigenvalues --- 0.05134 0.05137 0.05149 0.05156 0.05429 Eigenvalues --- 0.05490 0.05588 0.05872 0.05888 0.05942 Eigenvalues --- 0.06048 0.06277 0.06385 0.06465 0.06498 Eigenvalues --- 0.06623 0.06678 0.06727 0.06894 0.06904 Eigenvalues --- 0.06948 0.07002 0.07165 0.07286 0.07329 Eigenvalues --- 0.07604 0.08113 0.08214 0.08844 0.09222 Eigenvalues --- 0.09333 0.09619 0.09771 0.10008 0.10158 Eigenvalues --- 0.10190 0.10603 0.10629 0.10653 0.10802 Eigenvalues --- 0.11000 0.11140 0.12447 0.12592 0.12622 Eigenvalues --- 0.12902 0.14960 0.15596 0.15787 0.15952 Eigenvalues --- 0.15986 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 0.16016 0.16179 0.16399 Eigenvalues --- 0.16901 0.16946 0.17036 0.17569 0.17638 Eigenvalues --- 0.17786 0.18318 0.19256 0.19401 0.19612 Eigenvalues --- 0.19972 0.20049 0.20116 0.20509 0.20643 Eigenvalues --- 0.20714 0.21206 0.21297 0.21872 0.23844 Eigenvalues --- 0.24951 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26084 0.26183 0.26263 Eigenvalues --- 0.26373 0.26650 0.26890 0.27078 0.27619 Eigenvalues --- 0.27751 0.27795 0.27941 0.28028 0.28164 Eigenvalues --- 0.28409 0.28494 0.28608 0.30273 0.30340 Eigenvalues --- 0.30413 0.30465 0.30583 0.30596 0.30625 Eigenvalues --- 0.30691 0.30780 0.30806 0.30831 0.30877 Eigenvalues --- 0.30904 0.31008 0.31111 0.31159 0.31207 Eigenvalues --- 0.31278 0.31466 0.31559 0.31623 0.31724 Eigenvalues --- 0.31791 0.31870 0.31934 0.31939 0.31949 Eigenvalues --- 0.31961 0.32340 0.32875 0.33536 0.33834 Eigenvalues --- 0.37632 0.38248 0.38662 0.40612 0.40716 Eigenvalues --- 0.40792 0.40921 0.41122 0.41179 0.41241 Eigenvalues --- 0.41322 0.41460 0.41628 0.41795 0.42698 Eigenvalues --- 0.42844 0.42939 0.43229 0.43468 0.43508 Eigenvalues --- 0.43564 0.43913 0.44479 0.44801 0.46932 Eigenvalues --- 0.47392 0.49941 0.51914 0.52490 0.52680 Eigenvalues --- 0.53042 0.53312 0.53357 0.53436 0.53493 Eigenvalues --- 0.53756 0.53761 0.53949 0.54141 0.54460 Eigenvalues --- 0.54825 0.62333 0.88388 0.89939 0.90158 Eigenvalues --- 0.90469 RFO step: Lambda=-1.62653525D-02 EMin= 3.11729688D-03 Quartic linear search produced a step of -0.38233. Iteration 1 RMS(Cart)= 0.18346403 RMS(Int)= 0.00947324 Iteration 2 RMS(Cart)= 0.06305310 RMS(Int)= 0.00077710 Iteration 3 RMS(Cart)= 0.00203712 RMS(Int)= 0.00013886 Iteration 4 RMS(Cart)= 0.00000440 RMS(Int)= 0.00013886 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013886 ITry= 1 IFail=0 DXMaxC= 1.55D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52371 0.00387 0.00177 0.00407 0.00586 2.52957 R2 2.57897 0.00430 0.00876 -0.00886 -0.00009 2.57888 R3 2.83233 0.01775 -0.00359 0.03020 0.02662 2.85895 R4 2.92795 -0.00523 -0.00617 0.00037 -0.00580 2.92215 R5 2.05257 0.00795 0.02054 -0.01124 0.00931 2.06188 R6 2.68463 0.00426 0.00448 -0.00564 -0.00119 2.68344 R7 2.66181 0.00351 0.00799 -0.01364 -0.00565 2.65616 R8 2.90439 -0.00230 0.00099 -0.00693 -0.00594 2.89845 R9 2.05655 0.00689 0.01774 -0.00880 0.00895 2.06550 R10 2.67520 -0.00081 0.00024 -0.00347 -0.00324 2.67196 R11 2.84327 -0.00265 -0.00798 0.00676 -0.00120 2.84207 R12 2.05930 0.00599 0.01836 -0.01196 0.00640 2.06571 R13 2.72326 -0.00367 -0.00683 0.00254 -0.00429 2.71896 R14 2.04122 0.00352 0.00883 -0.00450 0.00433 2.04555 R15 2.70166 -0.00110 0.00137 -0.00685 -0.00548 2.69618 R16 1.85132 -0.00247 -0.00456 0.00363 -0.00093 1.85039 R17 1.83662 -0.00169 -0.00274 0.00101 -0.00173 1.83489 R18 2.54511 0.01314 0.01151 -0.00831 0.00321 2.54832 R19 2.27892 0.00649 0.01201 -0.01164 0.00037 2.27929 R20 2.72734 0.00129 -0.00374 0.00078 -0.00295 2.72439 R21 2.04525 0.00678 0.01597 -0.00748 0.00848 2.05374 R22 2.05687 0.00360 0.01153 -0.00697 0.00456 2.06143 R23 2.04898 -0.00150 0.01232 -0.01268 -0.00036 2.04862 R24 2.93716 0.00302 -0.00247 0.00685 0.00441 2.94157 R25 2.05492 0.00645 0.01979 -0.01214 0.00765 2.06257 R26 2.70922 -0.00120 -0.00143 -0.00154 -0.00287 2.70635 R27 2.88160 0.00083 -0.00809 0.01454 0.00645 2.88805 R28 2.95073 -0.00249 -0.00750 0.00346 -0.00411 2.94662 R29 2.03391 0.01060 0.02218 -0.00819 0.01399 2.04791 R30 2.69634 -0.00304 -0.00385 -0.00141 -0.00530 2.69104 R31 2.67664 -0.00514 0.00350 -0.01543 -0.01193 2.66471 R32 2.91230 0.00015 0.00001 -0.00084 -0.00080 2.91149 R33 2.04427 0.00749 0.02002 -0.01090 0.00912 2.05339 R34 2.68903 -0.00359 -0.00508 0.00032 -0.00477 2.68427 R35 2.94267 -0.00343 -0.00616 -0.00032 -0.00653 2.93614 R36 2.03627 0.00963 0.02256 -0.00986 0.01271 2.04897 R37 2.70656 -0.00279 -0.00821 0.00638 -0.00184 2.70473 R38 2.04230 0.00521 0.01657 -0.00829 0.00828 2.05058 R39 2.69690 -0.00196 0.00043 -0.00449 -0.00406 2.69284 R40 1.83349 -0.00089 -0.00129 0.00062 -0.00067 1.83282 R41 1.83992 -0.00125 -0.00232 0.00139 -0.00093 1.83899 R42 2.52767 -0.00016 0.01085 -0.01432 -0.00347 2.52420 R43 2.28209 0.00807 0.01096 -0.00832 0.00265 2.28474 R44 2.71610 0.00160 -0.00352 0.00721 0.00369 2.71979 R45 2.04363 0.00597 0.01537 -0.00764 0.00773 2.05136 R46 2.05173 0.00505 0.01288 -0.00624 0.00665 2.05837 R47 2.05212 0.00496 0.01272 -0.00621 0.00651 2.05863 R48 2.91225 -0.00620 -0.00257 -0.00599 -0.00854 2.90371 R49 2.05959 0.00578 0.01823 -0.01176 0.00647 2.06605 R50 2.70851 0.00261 -0.00116 0.00562 0.00454 2.71304 R51 2.87897 0.00067 -0.00913 0.01560 0.00647 2.88544 R52 2.93917 -0.00192 -0.00183 -0.00588 -0.00779 2.93137 R53 2.04618 0.00723 0.01765 -0.00816 0.00950 2.05568 R54 2.69491 -0.00158 -0.00096 -0.00601 -0.00702 2.68789 R55 2.67141 -0.00326 0.00570 -0.01717 -0.01147 2.65994 R56 2.90679 0.00089 0.00134 -0.00056 0.00081 2.90760 R57 2.05486 0.00617 0.01705 -0.00970 0.00736 2.06222 R58 2.67822 -0.00081 -0.00213 0.00185 -0.00027 2.67795 R59 2.98532 -0.00135 -0.01112 0.00536 -0.00575 2.97957 R60 2.04294 0.00770 0.01999 -0.01046 0.00953 2.05247 R61 2.69483 -0.00361 -0.00517 0.00084 -0.00433 2.69050 R62 2.04664 0.00631 0.01724 -0.00939 0.00786 2.05449 R63 2.70091 0.00243 0.00129 -0.00129 0.00000 2.70091 R64 1.83883 -0.00061 -0.00109 0.00034 -0.00075 1.83808 R65 1.83729 -0.00084 -0.00178 0.00127 -0.00051 1.83678 R66 2.54531 0.00061 0.00842 -0.01078 -0.00236 2.54295 R67 2.27713 0.00878 0.01154 -0.00860 0.00294 2.28007 R68 2.72534 0.00005 -0.00490 0.00651 0.00161 2.72694 R69 2.05086 0.00514 0.01301 -0.00612 0.00689 2.05775 R70 2.04972 0.00527 0.01325 -0.00620 0.00705 2.05677 R71 2.04242 0.00617 0.01565 -0.00769 0.00796 2.05038 R72 2.92475 -0.00258 -0.00166 -0.00439 -0.00605 2.91870 R73 2.05327 0.00612 0.01879 -0.01221 0.00658 2.05985 R74 2.71059 -0.00186 -0.00722 0.00690 -0.00034 2.71025 R75 2.90289 0.00625 -0.01167 0.03139 0.01973 2.92261 R76 2.91987 -0.00127 -0.00199 -0.00007 -0.00207 2.91780 R77 2.05038 0.00667 0.01789 -0.00970 0.00819 2.05858 R78 2.75016 -0.00091 -0.00708 0.00661 -0.00047 2.74968 R79 2.60228 -0.00093 0.00742 -0.01298 -0.00556 2.59672 R80 2.91882 -0.00066 -0.00107 -0.00302 -0.00409 2.91474 R81 2.06002 0.00501 0.01577 -0.00930 0.00646 2.06648 R82 2.69345 -0.00078 -0.00371 0.00342 -0.00029 2.69316 R83 2.89393 0.00219 0.00416 -0.00284 0.00135 2.89528 R84 2.05124 0.00711 0.01923 -0.01062 0.00861 2.05985 R85 2.68112 -0.00316 -0.00554 0.00294 -0.00260 2.67853 R86 2.05157 0.00636 0.01636 -0.00826 0.00810 2.05967 R87 1.84191 0.00073 -0.00264 0.00470 0.00206 1.84397 R88 1.83626 -0.00140 -0.00219 0.00094 -0.00124 1.83502 R89 1.85067 -0.00107 -0.00333 0.00285 -0.00048 1.85020 R90 2.52718 0.00261 0.00996 -0.01179 -0.00183 2.52535 R91 2.27902 0.00646 0.01261 -0.01258 0.00003 2.27905 R92 1.85615 0.00234 -0.00388 0.00728 0.00340 1.85955 A1 2.17782 -0.00756 -0.00204 -0.00868 -0.01085 2.16697 A2 2.13134 -0.01715 -0.00613 -0.01694 -0.02315 2.10818 A3 1.97403 0.02472 0.00773 0.02564 0.03326 2.00729 A4 1.89856 0.00334 0.00378 0.00574 0.00975 1.90830 A5 2.01349 -0.00061 0.00791 -0.01706 -0.00941 2.00408 A6 1.94628 -0.01748 -0.01208 -0.01294 -0.02503 1.92125 A7 1.88522 -0.00207 -0.00273 0.00494 0.00233 1.88755 A8 1.82334 0.00467 0.00112 0.01620 0.01732 1.84066 A9 1.88652 0.01303 0.00155 0.00694 0.00815 1.89467 A10 1.97022 0.00092 0.00344 -0.01042 -0.00700 1.96322 A11 1.83977 0.00052 0.00566 -0.00393 0.00196 1.84173 A12 1.95456 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-0.00423 1.25393 D85 -3.05619 -0.00004 -0.00758 0.00307 -0.00467 -3.06085 D86 -0.92753 -0.00012 0.00135 -0.00388 -0.00260 -0.93013 D87 1.08408 -0.00076 -0.00257 -0.00081 -0.00315 1.08093 D88 0.98800 -0.00043 -0.01184 0.02090 0.00906 0.99706 D89 3.07004 -0.00010 -0.00517 0.01704 0.01186 3.08189 D90 -1.20854 0.00016 -0.00990 0.02701 0.01713 -1.19141 D91 3.03496 -0.00009 -0.00268 0.01124 0.00850 3.04346 D92 -1.16619 0.00023 0.00399 0.00738 0.01129 -1.15490 D93 0.83842 0.00050 -0.00074 0.01736 0.01657 0.85499 D94 -1.24996 0.00024 -0.00369 0.01777 0.01406 -1.23590 D95 0.83208 0.00056 0.00298 0.01391 0.01685 0.84894 D96 2.83669 0.00082 -0.00175 0.02388 0.02213 2.85882 D97 -0.78158 0.00131 -0.01879 0.06253 0.04377 -0.73781 D98 1.41318 0.00105 -0.02231 0.05934 0.03700 1.45018 D99 -2.86225 0.00156 -0.01407 0.05469 0.04062 -2.82163 D100 -2.67169 -0.00204 0.00386 -0.00239 0.00140 -2.67029 D101 -0.61938 0.00052 0.00200 0.00586 0.00782 -0.61156 D102 1.48064 0.00122 0.00047 0.01746 0.01790 1.49854 D103 1.54386 -0.00248 -0.00394 -0.00038 -0.00436 1.53950 D104 -2.68702 0.00007 -0.00580 0.00787 0.00206 -2.68496 D105 -0.58699 0.00077 -0.00734 0.01947 0.01214 -0.57485 D106 -0.48392 -0.00184 0.00013 -0.00422 -0.00413 -0.48805 D107 1.56839 0.00071 -0.00173 0.00402 0.00229 1.57068 D108 -2.61477 0.00141 -0.00327 0.01563 0.01237 -2.60240 D109 1.41298 -0.00052 -0.00579 0.00328 -0.00250 1.41048 D110 -0.79046 0.00013 -0.00502 0.01183 0.00682 -0.78363 D111 -2.84908 0.00032 -0.00506 0.01151 0.00642 -2.84266 D112 2.11308 -0.00149 -0.03926 0.07835 0.03915 2.15223 D113 -2.10962 -0.00029 -0.03600 0.07639 0.04038 -2.06924 D114 -0.02575 0.00114 -0.02901 0.07050 0.04144 0.01570 D115 -3.12755 -0.00035 -0.00688 0.00619 -0.00099 -3.12854 D116 0.01120 0.00057 0.00259 0.00540 0.00829 0.01950 D117 -3.13469 0.00003 -0.00029 0.00150 0.00121 -3.13348 D118 -1.04503 -0.00007 -0.00214 0.00378 0.00160 -1.04342 D119 1.06017 0.00018 0.00156 -0.00060 0.00100 1.06117 D120 -2.92210 0.00210 0.00085 0.01071 0.01157 -2.91052 D121 1.30322 -0.00025 0.00423 0.00601 0.01022 1.31343 D122 -0.79314 -0.00003 -0.00246 0.01436 0.01182 -0.78132 D123 1.29816 0.00263 -0.00611 0.02027 0.01416 1.31232 D124 -0.75971 0.00028 -0.00274 0.01557 0.01281 -0.74690 D125 -2.85607 0.00050 -0.00942 0.02391 0.01441 -2.84166 D126 -0.84316 0.00077 0.00592 -0.00373 0.00220 -0.84096 D127 -2.90104 -0.00158 0.00930 -0.00842 0.00085 -2.90019 D128 1.28579 -0.00136 0.00261 -0.00008 0.00245 1.28824 D129 1.34785 0.00067 -0.01849 0.02560 0.00702 1.35487 D130 -0.71642 0.00024 -0.02312 0.03768 0.01458 -0.70184 D131 -2.72703 -0.00489 -0.03335 0.03539 0.00200 -2.72503 D132 2.72949 -0.00037 0.00657 -0.02845 -0.02195 2.70754 D133 -0.49518 0.00063 0.01469 -0.02715 -0.01268 -0.50786 D134 -1.44818 -0.00247 0.00610 -0.04080 -0.03463 -1.48281 D135 1.61033 -0.00147 0.01422 -0.03950 -0.02536 1.58497 D136 0.59219 0.00029 0.01215 -0.03454 -0.02217 0.57002 D137 -2.63249 0.00129 0.02027 -0.03323 -0.01290 -2.64538 D138 1.59325 0.00015 0.00907 -0.01096 -0.00196 1.59128 D139 -0.44568 -0.00070 -0.00305 -0.00275 -0.00585 -0.45153 D140 -2.58477 -0.00033 0.00312 -0.00996 -0.00689 -2.59166 D141 -0.44524 0.00042 -0.00195 0.00029 -0.00163 -0.44687 D142 -2.48417 -0.00042 -0.01407 0.00851 -0.00552 -2.48969 D143 1.65993 -0.00006 -0.00790 0.00129 -0.00656 1.65337 D144 -2.58943 0.00108 0.03171 -0.02577 0.00589 -2.58354 D145 1.65483 0.00024 0.01959 -0.01756 0.00200 1.65683 D146 -0.48426 0.00061 0.02576 -0.02477 0.00097 -0.48329 D147 -0.66562 -0.00006 0.01751 -0.02902 -0.01145 -0.67707 D148 -2.77055 0.00072 0.00538 -0.01331 -0.00794 -2.77849 D149 1.46684 -0.00333 -0.00550 -0.01734 -0.02292 1.44392 D150 -2.40426 0.00110 -0.00647 0.01849 0.01170 -2.39256 D151 -0.28101 0.00004 0.00842 0.00252 0.01067 -0.27034 D152 1.71794 0.00265 0.00738 0.01238 0.02035 1.73828 D153 0.93401 0.00072 -0.01565 0.03607 0.02040 0.95441 D154 3.02474 0.00010 -0.00709 0.02302 0.01583 3.04057 D155 -1.26582 0.00069 -0.01176 0.04143 0.02968 -1.23613 D156 2.97597 0.00081 -0.00655 0.02703 0.02042 2.99639 D157 -1.21649 0.00018 0.00201 0.01397 0.01586 -1.20063 D158 0.77614 0.00077 -0.00266 0.03238 0.02971 0.80585 D159 -1.22368 0.00136 -0.00874 0.03698 0.02824 -1.19544 D160 0.86705 0.00074 -0.00018 0.02393 0.02367 0.89072 D161 2.85968 0.00133 -0.00485 0.04234 0.03753 2.89720 D162 1.20146 -0.00084 0.00078 -0.01214 -0.01132 1.19014 D163 -2.94377 -0.00085 -0.00010 -0.01830 -0.01843 -2.96220 D164 -0.90293 0.00000 0.00423 -0.01366 -0.00943 -0.91236 D165 -2.39739 0.00160 0.01966 -0.03699 -0.01740 -2.41479 D166 -0.31602 -0.00034 0.01537 -0.03702 -0.02173 -0.33774 D167 1.79629 -0.00048 0.01378 -0.03597 -0.02229 1.77400 D168 1.82845 0.00100 0.00548 -0.02132 -0.01587 1.81258 D169 -2.37336 -0.00094 0.00119 -0.02135 -0.02020 -2.39355 D170 -0.26105 -0.00108 -0.00040 -0.02030 -0.02076 -0.28181 D171 -0.21412 0.00055 0.01232 -0.03351 -0.02118 -0.23529 D172 1.86726 -0.00139 0.00804 -0.03354 -0.02550 1.84175 D173 -2.30362 -0.00153 0.00644 -0.03248 -0.02606 -2.32968 D174 1.40479 -0.00002 -0.02034 0.04891 0.02858 1.43337 D175 -0.80405 0.00169 -0.01778 0.05819 0.04044 -0.76361 D176 -2.88323 0.00163 -0.01482 0.05525 0.04040 -2.84283 D177 2.56274 -0.00097 -0.02623 0.05197 0.02576 2.58850 D178 -1.63485 -0.00080 -0.03190 0.06105 0.02923 -1.60562 D179 0.46057 0.00180 -0.02033 0.05901 0.03859 0.49916 D180 3.12587 0.00012 0.01132 -0.01814 -0.00659 3.11927 D181 0.06722 -0.00085 0.00182 -0.01713 -0.01554 0.05169 D182 -1.09887 -0.00015 -0.00149 0.00169 0.00015 -1.09872 D183 1.00865 0.00008 0.00145 -0.00156 -0.00009 1.00856 D184 3.09332 0.00008 0.00047 0.00000 0.00049 3.09380 D185 -2.66075 0.00265 -0.00432 0.02028 0.01590 -2.64485 D186 1.53575 -0.00095 -0.00752 0.01143 0.00394 1.53969 D187 -0.56070 -0.00037 -0.00621 0.01047 0.00424 -0.55646 D188 1.59021 0.00327 -0.00416 0.02544 0.02124 1.61146 D189 -0.49646 -0.00032 -0.00737 0.01659 0.00928 -0.48718 D190 -2.59292 0.00026 -0.00605 0.01563 0.00959 -2.58333 D191 -0.59458 0.00254 0.00323 0.00923 0.01243 -0.58215 D192 -2.68126 -0.00106 0.00002 0.00038 0.00047 -2.68079 D193 1.50547 -0.00048 0.00134 -0.00057 0.00077 1.50624 D194 -0.60381 0.00101 0.00763 -0.01888 -0.01124 -0.61505 D195 -2.66224 0.00080 0.00114 -0.00435 -0.00323 -2.66547 D196 1.60015 -0.00007 0.00085 -0.00898 -0.00809 1.59206 D197 2.39302 0.00124 -0.01054 0.03649 0.02594 2.41896 D198 -0.74822 0.00084 -0.00932 0.02269 0.01334 -0.73489 D199 -1.81757 0.00050 -0.00110 0.01799 0.01689 -1.80068 D200 1.32438 0.00010 0.00012 0.00419 0.00428 1.32866 D201 0.18203 -0.00028 -0.00620 0.02496 0.01882 0.20085 D202 -2.95921 -0.00068 -0.00498 0.01117 0.00621 -2.95300 D203 1.57897 -0.00070 0.01219 -0.02890 -0.01671 1.56226 D204 -0.50515 -0.00126 0.00594 -0.02614 -0.02020 -0.52535 D205 -2.58758 -0.00090 0.00922 -0.02991 -0.02069 -2.60827 D206 -0.50630 -0.00139 -0.00356 -0.00471 -0.00824 -0.51454 D207 -2.59042 -0.00195 -0.00980 -0.00196 -0.01173 -2.60215 D208 1.61034 -0.00159 -0.00652 -0.00572 -0.01223 1.59811 D209 -2.63144 0.00171 0.02574 -0.02697 -0.00129 -2.63273 D210 1.56763 0.00115 0.01949 -0.02422 -0.00478 1.56285 D211 -0.51480 0.00152 0.02277 -0.02798 -0.00528 -0.52008 D212 1.14708 0.00049 0.00171 0.01125 0.01295 1.16003 D213 -0.96101 0.00055 -0.00948 0.02743 0.01808 -0.94293 D214 -2.97804 0.00087 -0.00363 0.01887 0.01503 -2.96301 D215 0.82980 -0.00201 0.01919 -0.07658 -0.05740 0.77240 D216 2.94819 -0.00136 0.03036 -0.08099 -0.05061 2.89758 D217 -1.29136 -0.00263 0.02834 -0.08820 -0.05987 -1.35123 D218 -0.53489 0.00042 0.00003 -0.00084 -0.00083 -0.53572 D219 1.51701 -0.00002 0.00745 -0.01633 -0.00892 1.50809 D220 -2.74965 -0.00109 0.00447 -0.01698 -0.01251 -2.76216 D221 1.55171 0.00033 0.00487 -0.00788 -0.00302 1.54869 D222 -2.67958 -0.00011 0.01229 -0.02337 -0.01111 -2.69069 D223 -0.66305 -0.00119 0.00930 -0.02402 -0.01470 -0.67776 D224 -2.61661 0.00062 0.00444 -0.00330 0.00113 -2.61548 D225 -0.56471 0.00018 0.01186 -0.01879 -0.00696 -0.57167 D226 1.45182 -0.00090 0.00888 -0.01943 -0.01055 1.44126 D227 -3.06534 0.00043 -0.00209 0.01346 0.01139 -3.05395 D228 -0.93044 -0.00024 -0.00926 0.01490 0.00562 -0.92481 D229 1.15960 0.00076 -0.00370 0.01702 0.01332 1.17293 D230 -1.03351 0.00288 0.01588 -0.00821 0.00763 -1.02589 D231 1.05955 0.00001 0.00498 -0.00479 0.00022 1.05977 D232 -3.12698 -0.00004 0.00205 -0.00361 -0.00155 -3.12852 D233 -3.07047 0.00234 0.00146 0.01515 0.01656 -3.05391 D234 -0.97740 -0.00052 -0.00944 0.01858 0.00915 -0.96826 D235 1.11925 -0.00057 -0.01237 0.01975 0.00738 1.12664 D236 1.17638 0.00214 0.01122 0.00050 0.01167 1.18805 D237 -3.01374 -0.00073 0.00031 0.00393 0.00426 -3.00948 D238 -0.91708 -0.00077 -0.00262 0.00510 0.00250 -0.91458 D239 1.08648 0.00002 -0.01791 0.04126 0.02335 1.10983 D240 -1.11379 0.00083 -0.01437 0.03453 0.02017 -1.09362 D241 3.11087 0.00033 -0.00930 0.02662 0.01732 3.12819 D242 0.02189 -0.00056 -0.00277 -0.00555 -0.00828 0.01361 D243 -3.12006 -0.00015 -0.00390 0.00839 0.00444 -3.11562 Item Value Threshold Converged? Maximum Force 0.052345 0.000450 NO RMS Force 0.005017 0.000300 NO Maximum Displacement 1.554308 0.001800 NO RMS Displacement 0.241984 0.001200 NO Predicted change in Energy=-1.600130D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 07:15:25 2014, MaxMem= 1048576000 cpu: 4.3 (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 -7.076825 -0.324753 1.366550 2 6 0 -6.000832 -0.137220 -0.758778 3 6 0 -6.847090 1.120157 -1.065364 4 6 0 -8.201909 1.104961 -0.346512 5 6 0 -8.138464 0.390647 0.975465 6 1 0 -7.057553 1.076942 -2.137052 7 1 0 -8.453876 2.154235 -0.171992 8 1 0 -8.966276 0.476076 1.667664 9 1 0 -6.393482 -0.983703 -1.324278 10 8 0 -5.953980 -0.504633 0.612084 11 8 0 -4.684939 0.042775 -1.218862 12 8 0 -6.167923 2.306710 -0.704725 13 1 0 -5.388817 2.400218 -1.290434 14 8 0 -9.141311 0.495859 -1.250228 15 1 0 -9.996216 0.441017 -0.793135 16 6 0 -7.032186 -0.956470 2.740516 17 8 0 -6.578397 -2.213321 2.921864 18 8 0 -7.491720 -0.358122 3.681580 19 6 0 -6.231857 -3.148811 1.881084 20 1 0 -6.180687 -4.108812 2.387931 21 1 0 -7.005559 -3.193422 1.113377 22 1 0 -5.275410 -2.917928 1.425959 23 6 0 -2.369014 -0.439480 -0.793448 24 6 0 -0.893164 1.418865 -0.884315 25 6 0 -1.861003 2.159842 0.088110 26 6 0 -3.321144 1.862617 -0.303540 27 6 0 -3.626744 0.339237 -0.308931 28 1 0 -1.774363 -0.783454 0.054706 29 1 0 -1.721854 3.230408 -0.035346 30 1 0 -3.960828 2.342834 0.428470 31 1 0 -3.901373 0.027016 0.693361 32 1 0 -0.494009 2.084219 -1.640883 33 8 0 -1.569006 0.408143 -1.625643 34 8 0 0.157881 0.880682 -0.113565 35 8 0 -1.626912 1.897708 1.464401 36 1 0 -1.451717 0.950361 1.576292 37 8 0 -3.646058 2.468103 -1.559079 38 1 0 -3.301210 1.883352 -2.256341 39 6 0 -2.787050 -1.715015 -1.524155 40 8 0 -2.519234 -1.691181 -2.832562 41 8 0 -3.301598 -2.634913 -0.931880 42 6 0 -2.916687 -2.872258 -3.552655 43 1 0 -2.627059 -2.702501 -4.584975 44 1 0 -2.412870 -3.752353 -3.155097 45 1 0 -3.993333 -3.020917 -3.478613 46 6 0 2.549253 0.904873 -0.507458 47 6 0 3.486722 -0.865770 0.742297 48 6 0 2.705633 -1.769182 -0.247663 49 6 0 1.261732 -1.265777 -0.418343 50 6 0 1.202171 0.249635 -0.849657 51 1 0 3.290853 0.578806 -1.241646 52 1 0 2.655228 -2.767051 0.191205 53 1 0 0.814571 -1.878116 -1.195998 54 1 0 1.000314 0.312473 -1.916094 55 1 0 3.402894 -1.240311 1.760157 56 8 0 2.953739 0.451971 0.793484 57 8 0 4.840774 -0.834209 0.359110 58 8 0 3.301722 -1.804461 -1.532820 59 1 0 4.146897 -2.275617 -1.433941 60 8 0 0.505755 -1.506602 0.763844 61 1 0 0.705159 -0.783584 1.382094 62 6 0 2.549616 2.431116 -0.552542 63 8 0 3.510941 2.945830 0.235970 64 8 0 1.832566 3.087032 -1.267671 65 6 0 3.600951 4.386046 0.230377 66 1 0 3.860498 4.748312 -0.763169 67 1 0 2.651586 4.823823 0.533146 68 1 0 4.379474 4.634468 0.944132 69 6 0 7.068442 -1.660839 0.819004 70 6 0 7.496361 0.423349 -0.348625 71 6 0 6.793162 1.299564 0.710521 72 6 0 6.232723 0.455611 1.873571 73 6 0 5.826868 -0.939804 1.388310 74 1 0 7.559844 -2.177019 1.643772 75 1 0 5.962856 1.821806 0.227122 76 1 0 7.046144 0.338168 2.589609 77 1 0 5.421880 -1.514196 2.221382 78 1 0 6.786281 0.095525 -1.106919 79 8 0 8.051539 -0.758659 0.293138 80 8 0 8.504346 1.086167 -1.006541 81 1 0 9.010089 1.566486 -0.324134 82 8 0 7.758462 2.230112 1.193593 83 1 0 7.342855 2.728703 1.915825 84 8 0 5.197466 1.130404 2.567805 85 1 0 4.447192 1.268148 1.954032 86 6 0 6.686697 -2.723176 -0.238174 87 8 0 7.504860 -2.732212 -1.294760 88 8 0 5.751239 -3.473191 -0.108257 89 1 0 8.177089 -2.036856 -1.113349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1247021 0.0226529 0.0217050 Leave Link 202 at Sat Mar 29 07:15:25 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7744.9129267329 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 07:15:25 2014, MaxMem= 1048576000 cpu: 0.7 (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= 694 695 695 712 719 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 07:15:30 2014, MaxMem= 1048576000 cpu: 42.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 07:15:31 2014, MaxMem= 1048576000 cpu: 2.1 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.009033 0.033438 -0.028730 Rot= 1.000000 -0.000564 -0.000353 0.000464 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= -2856.86074881108 Leave Link 401 at Sat Mar 29 07:15:42 2014, MaxMem= 1048576000 cpu: 90.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.75194923508 DIIS: error= 1.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.75194923508 IErMin= 1 ErrMin= 1.55D-02 ErrMax= 1.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 IDIUse=3 WtCom= 8.45D-01 WtEn= 1.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.39D-03 MaxDP=7.03D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.39D-03 CP: 9.97D-01 E= -2855.93559974848 Delta-E= 0.816349486600 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.84D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.75194923508 IErMin= 1 ErrMin= 1.55D-02 ErrMax= 1.84D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D+00 BMatP= 1.10D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D+00 0.693D-01 Coeff: 0.931D+00 0.693D-01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.43D-04 MaxDP=4.71D-02 DE= 8.16D-01 OVMax= 9.86D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.09D-04 CP: 9.98D-01 1.46D-01 E= -2856.93274745111 Delta-E= -0.997147702628 Rises=F Damp=F DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93274745111 IErMin= 3 ErrMin= 3.07D-03 ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-02 BMatP= 1.10D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-02 0.947D-01 0.895D+00 Coeff: 0.998D-02 0.947D-01 0.895D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=2.63D-02 DE=-9.97D-01 OVMax= 2.32D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.65D-04 CP: 9.97D-01 2.30D-01 9.41D-01 E= -2856.94040337130 Delta-E= -0.007655920188 Rises=F Damp=F DIIS: error= 2.84D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94040337130 IErMin= 4 ErrMin= 2.84D-03 ErrMax= 2.84D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-02 BMatP= 2.07D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-01 0.464D-01 0.549D+00 0.440D+00 Coeff: -0.360D-01 0.464D-01 0.549D+00 0.440D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.54D-02 DE=-7.66D-03 OVMax= 1.34D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 5.09D-05 CP: 9.98D-01 2.29D-01 9.74D-01 4.27D-01 E= -2856.94821631318 Delta-E= -0.007812941887 Rises=F Damp=F DIIS: error= 5.79D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94821631318 IErMin= 5 ErrMin= 5.79D-04 ErrMax= 5.79D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.38D-04 BMatP= 1.10D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.114D-01 0.189D+00 0.229D+00 0.585D+00 Coeff: -0.150D-01 0.114D-01 0.189D+00 0.229D+00 0.585D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=3.85D-03 DE=-7.81D-03 OVMax= 5.92D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.02D-05 CP: 9.98D-01 2.28D-01 9.78D-01 4.85D-01 5.98D-01 E= -2856.94852495715 Delta-E= -0.000308643968 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94852495715 IErMin= 6 ErrMin= 2.88D-04 ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-04 BMatP= 5.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.231D-02 0.617D-01 0.101D+00 0.386D+00 0.454D+00 Coeff: -0.520D-02 0.231D-02 0.617D-01 0.101D+00 0.386D+00 0.454D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.71D-03 DE=-3.09D-04 OVMax= 2.26D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 6.54D-06 CP: 9.98D-01 2.27D-01 9.79D-01 4.88D-01 6.78D-01 CP: 5.14D-01 E= -2856.94862103247 Delta-E= -0.000096075320 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94862103247 IErMin= 7 ErrMin= 5.24D-05 ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.95D-06 BMatP= 1.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.215D-03 0.130D-01 0.301D-01 0.148D+00 0.245D+00 Coeff-Com: 0.565D+00 Coeff: -0.134D-02 0.215D-03 0.130D-01 0.301D-01 0.148D+00 0.245D+00 Coeff: 0.565D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=3.64D-04 DE=-9.61D-05 OVMax= 4.08D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2856.94850412814 Delta-E= 0.000116904332 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94850412814 IErMin= 1 ErrMin= 5.86D-05 ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.87D-06 BMatP= 7.87D-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=3.51D-06 MaxDP=3.64D-04 DE= 1.17D-04 OVMax= 7.07D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.94850827041 Delta-E= -0.000004142268 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94850827041 IErMin= 2 ErrMin= 5.44D-05 ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.66D-06 BMatP= 7.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D+00 0.641D+00 Coeff: 0.359D+00 0.641D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=4.53D-04 DE=-4.14D-06 OVMax= 1.02D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 3.95D-06 CP: 1.00D+00 9.84D-01 E= -2856.94850811568 Delta-E= 0.000000154729 Rises=F Damp=F DIIS: error= 6.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94850827041 IErMin= 2 ErrMin= 5.44D-05 ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.90D-06 BMatP= 3.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-02 0.506D+00 0.486D+00 Coeff: 0.863D-02 0.506D+00 0.486D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.78D-04 DE= 1.55D-07 OVMax= 5.45D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.77D-07 CP: 1.00D+00 1.00D+00 4.98D-01 E= -2856.94851124212 Delta-E= -0.000003126443 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94851124212 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-07 BMatP= 3.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-02 0.301D+00 0.307D+00 0.398D+00 Coeff: -0.517D-02 0.301D+00 0.307D+00 0.398D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=4.43D-05 DE=-3.13D-06 OVMax= 7.86D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.00D+00 5.08D-01 4.54D-01 E= -2856.94851134357 Delta-E= -0.000000101445 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94851134357 IErMin= 5 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-09 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.145D+00 0.149D+00 0.221D+00 0.488D+00 Coeff: -0.324D-02 0.145D+00 0.149D+00 0.221D+00 0.488D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.27D-08 MaxDP=7.29D-06 DE=-1.01D-07 OVMax= 1.62D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.81D-08 CP: 1.00D+00 1.00D+00 5.08D-01 4.54D-01 7.26D-01 E= -2856.94851134625 Delta-E= -0.000000002679 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94851134625 IErMin= 6 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.403D-01 0.409D-01 0.691D-01 0.249D+00 0.601D+00 Coeff: -0.104D-02 0.403D-01 0.409D-01 0.691D-01 0.249D+00 0.601D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=3.04D-06 DE=-2.68D-09 OVMax= 7.84D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.00D+00 5.07D-01 4.61D-01 7.73D-01 CP: 7.94D-01 E= -2856.94851134612 Delta-E= 0.000000000126 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.94851134625 IErMin= 7 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.11D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-04-0.975D-04-0.358D-03 0.539D-02 0.752D-01 0.394D+00 Coeff-Com: 0.526D+00 Coeff: -0.955D-04-0.975D-04-0.358D-03 0.539D-02 0.752D-01 0.394D+00 Coeff: 0.526D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.07D-06 DE= 1.26D-10 OVMax= 2.94D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.00D-09 CP: 1.00D+00 1.00D+00 5.07D-01 4.63D-01 7.81D-01 CP: 8.57D-01 6.43D-01 E= -2856.94851134651 Delta-E= -0.000000000391 Rises=F Damp=F DIIS: error= 4.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.94851134651 IErMin= 8 ErrMin= 4.27D-08 ErrMax= 4.27D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.30D-12 BMatP= 7.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-04-0.356D-02-0.373D-02-0.348D-02 0.152D-01 0.141D+00 Coeff-Com: 0.258D+00 0.597D+00 Coeff: 0.401D-04-0.356D-02-0.373D-02-0.348D-02 0.152D-01 0.141D+00 Coeff: 0.258D+00 0.597D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=2.48D-07 DE=-3.91D-10 OVMax= 2.72D-07 SCF Done: E(RB3LYP) = -2856.94851135 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0086 KE= 2.832712622167D+03 PE=-2.218276028152D+04 EE= 8.748186221273D+03 Leave Link 502 at Sat Mar 29 07:23:09 2014, MaxMem= 1048576000 cpu: 3562.3 (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 07:23:10 2014, MaxMem= 1048576000 cpu: 6.1 (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 07:23:10 2014, MaxMem= 1048576000 cpu: 0.3 (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 07:25:02 2014, MaxMem= 1048576000 cpu: 892.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.98519996D+00 9.46840630D-02-7.42008183D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001595835 -0.001380803 -0.000372424 2 6 -0.002592845 0.004398199 -0.000833830 3 6 0.003836526 0.001368068 0.004722436 4 6 0.000550198 -0.005700056 0.000299682 5 6 0.000098700 0.000728933 -0.000902689 6 1 -0.000049681 0.002040425 -0.004421339 7 1 -0.002621867 0.003358141 -0.000180004 8 1 -0.001324957 0.001062608 0.001180376 9 1 -0.003831530 -0.003629323 -0.000613059 10 8 0.001067443 -0.004009257 0.003722100 11 8 0.004024614 -0.003459886 -0.002402724 12 8 -0.009931725 -0.003424548 0.001381080 13 1 0.001410463 0.000919004 0.000349601 14 8 0.000598652 0.000458452 0.001491158 15 1 0.000677054 -0.000393812 -0.000132658 16 6 -0.007055018 -0.003328574 -0.009113504 17 8 0.005693332 -0.000644385 0.000816505 18 8 -0.000409748 0.003155907 0.007435071 19 6 -0.004627680 0.005333823 0.001279256 20 1 0.000398255 -0.002647707 0.001193121 21 1 -0.002015284 0.001187095 -0.002074709 22 1 0.004734593 0.002748484 -0.002238563 23 6 -0.004752770 0.001454459 -0.003148772 24 6 -0.001335007 -0.004085650 0.005136933 25 6 0.000197012 -0.002078183 -0.001081581 26 6 0.002834297 -0.003189648 0.002116306 27 6 0.004023017 0.002124916 -0.002590274 28 1 0.001812405 0.000004383 0.002720504 29 1 0.002382043 0.004245782 0.000329014 30 1 -0.002924535 0.002596081 0.001840721 31 1 0.001021272 -0.002260788 0.001715354 32 1 0.001483389 0.003812368 -0.003975124 33 8 -0.000415860 -0.001256607 -0.001108514 34 8 0.000440047 0.004525531 -0.000590365 35 8 -0.003340743 -0.001561466 -0.001483723 36 1 0.001969457 0.000939111 -0.000496410 37 8 0.006538953 -0.000272565 -0.001877109 38 1 0.000086617 0.000058075 -0.000077569 39 6 0.003279275 0.007163913 0.002045137 40 8 -0.000230126 -0.001351443 -0.001795088 41 8 -0.002904864 -0.004987494 0.001513683 42 6 -0.000136190 0.000098547 0.000737135 43 1 0.001203185 0.001403912 -0.002627538 44 1 0.001529957 -0.001666664 0.001336538 45 1 -0.002527939 0.000311992 0.000493243 46 6 -0.001903721 0.003250578 0.002553389 47 6 0.002251525 0.000358245 -0.001324763 48 6 -0.000177911 0.002662701 -0.000369599 49 6 0.000422407 0.002079942 0.001200692 50 6 0.001161078 -0.003144257 0.003199479 51 1 0.001435018 -0.001136699 -0.002901713 52 1 0.000378239 -0.003982876 0.000326363 53 1 -0.003826086 -0.001764592 -0.002434161 54 1 0.001139019 0.001160857 -0.003481457 55 1 -0.001553211 -0.001172113 0.003743574 56 8 0.000565698 0.000225961 0.000841586 57 8 -0.001425479 -0.001826284 -0.002346280 58 8 -0.001249057 -0.000199712 0.000599209 59 1 0.000295833 0.000146231 0.000300983 60 8 0.004678445 -0.000836383 0.000649862 61 1 -0.000991450 0.000383449 -0.001020015 62 6 0.002152270 -0.007024402 0.003839368 63 8 -0.000793903 0.001883056 0.000782449 64 8 -0.004097992 0.003128992 -0.004204467 65 6 -0.000710717 -0.000995343 -0.000508885 66 1 0.000666716 0.000319831 -0.002504217 67 1 -0.002423294 0.000669364 0.000793041 68 1 0.002451319 -0.000095432 0.002165949 69 6 -0.003089663 0.004633425 -0.002164960 70 6 -0.000533960 0.002804385 0.000743159 71 6 0.001338659 -0.002120717 0.002178988 72 6 -0.003102164 0.000863530 -0.001677988 73 6 0.000484110 0.003509741 -0.002121964 74 1 0.002447372 -0.002252826 0.002204764 75 1 -0.001240113 0.001995381 -0.002007847 76 1 0.002470576 -0.000994926 0.003205486 77 1 -0.001094419 -0.002658552 0.002409985 78 1 -0.003767595 -0.000792887 -0.001523598 79 8 0.001536208 -0.002911235 0.000499037 80 8 0.003525181 -0.002948717 0.002318430 81 1 -0.001485198 0.001994708 -0.000982458 82 8 -0.000434346 0.000447673 -0.000558056 83 1 0.000260653 -0.000673873 -0.000342323 84 8 0.001293502 0.000224506 -0.000839891 85 1 0.000961696 -0.000473543 -0.000321246 86 6 0.005368645 0.006142541 0.002795733 87 8 0.000505595 -0.000630131 -0.000098084 88 8 -0.005424023 -0.005073595 -0.001345548 89 1 0.001076315 0.000654642 -0.001989392 ------------------------------------------------------------------- Cartesian Forces: Max 0.009931725 RMS 0.002624863 Leave Link 716 at Sat Mar 29 07:25:02 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020220879 RMS 0.002707843 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 = .27078D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.97D-03 DEPred=-1.60D-02 R= 4.98D-01 Trust test= 4.98D-01 RLast= 4.98D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00320 0.00323 0.00428 0.00445 Eigenvalues --- 0.00463 0.00510 0.00531 0.00624 0.00672 Eigenvalues --- 0.00970 0.00981 0.01017 0.01051 0.01067 Eigenvalues --- 0.01273 0.01290 0.01315 0.01326 0.01342 Eigenvalues --- 0.01358 0.01372 0.01393 0.01445 0.01452 Eigenvalues --- 0.01469 0.01479 0.01493 0.01509 0.01516 Eigenvalues --- 0.01518 0.01523 0.01534 0.01558 0.01572 Eigenvalues --- 0.01615 0.01695 0.01804 0.01910 0.02161 Eigenvalues --- 0.02207 0.02260 0.02266 0.02501 0.03025 Eigenvalues --- 0.03048 0.03085 0.03442 0.03608 0.03719 Eigenvalues --- 0.04148 0.04287 0.04333 0.04500 0.04501 Eigenvalues --- 0.04551 0.04664 0.04694 0.04723 0.04771 Eigenvalues --- 0.04836 0.04859 0.04946 0.04993 0.05113 Eigenvalues --- 0.05137 0.05165 0.05168 0.05300 0.05444 Eigenvalues --- 0.05531 0.05593 0.05900 0.05936 0.05964 Eigenvalues --- 0.06078 0.06348 0.06365 0.06489 0.06505 Eigenvalues --- 0.06624 0.06665 0.06730 0.06854 0.06887 Eigenvalues --- 0.06935 0.07027 0.07131 0.07250 0.07339 Eigenvalues --- 0.07553 0.08077 0.08254 0.08733 0.09225 Eigenvalues --- 0.09276 0.09660 0.09677 0.09981 0.10195 Eigenvalues --- 0.10223 0.10622 0.10654 0.10741 0.10759 Eigenvalues --- 0.10986 0.11142 0.12402 0.12483 0.12533 Eigenvalues --- 0.12692 0.14813 0.15335 0.15732 0.15930 Eigenvalues --- 0.15965 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 0.16010 0.16064 0.16254 Eigenvalues --- 0.16809 0.16898 0.17000 0.17480 0.17544 Eigenvalues --- 0.17828 0.18122 0.19244 0.19306 0.19592 Eigenvalues --- 0.19857 0.19996 0.20124 0.20277 0.20544 Eigenvalues --- 0.20659 0.21127 0.21197 0.21473 0.23779 Eigenvalues --- 0.24702 0.24969 0.24979 0.24989 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26077 0.26164 0.26224 Eigenvalues --- 0.26409 0.26806 0.26949 0.27129 0.27648 Eigenvalues --- 0.27719 0.27761 0.27894 0.28042 0.28203 Eigenvalues --- 0.28355 0.28474 0.28503 0.30270 0.30340 Eigenvalues --- 0.30413 0.30465 0.30582 0.30596 0.30625 Eigenvalues --- 0.30693 0.30777 0.30801 0.30831 0.30876 Eigenvalues --- 0.30897 0.30919 0.31096 0.31159 0.31206 Eigenvalues --- 0.31271 0.31450 0.31551 0.31624 0.31728 Eigenvalues --- 0.31791 0.31868 0.31934 0.31939 0.31949 Eigenvalues --- 0.31960 0.32094 0.32890 0.33536 0.33709 Eigenvalues --- 0.37623 0.38241 0.38634 0.40695 0.40717 Eigenvalues --- 0.40759 0.40917 0.41019 0.41124 0.41183 Eigenvalues --- 0.41271 0.41500 0.41694 0.41802 0.42529 Eigenvalues --- 0.42721 0.42942 0.43340 0.43386 0.43520 Eigenvalues --- 0.43564 0.44036 0.44574 0.45519 0.47254 Eigenvalues --- 0.47496 0.51066 0.51920 0.52489 0.52671 Eigenvalues --- 0.53037 0.53314 0.53357 0.53445 0.53546 Eigenvalues --- 0.53755 0.53765 0.53946 0.54135 0.54453 Eigenvalues --- 0.54886 0.73569 0.87057 0.89929 0.90159 Eigenvalues --- 0.90453 RFO step: Lambda=-1.40966903D-02 EMin= 3.12554101D-03 Quartic linear search produced a step of -0.28557. Iteration 1 RMS(Cart)= 0.19504800 RMS(Int)= 0.00773121 Iteration 2 RMS(Cart)= 0.03702554 RMS(Int)= 0.00030963 Iteration 3 RMS(Cart)= 0.00065055 RMS(Int)= 0.00017014 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00017014 ITry= 1 IFail=0 DXMaxC= 1.16D+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 2.52957 -0.00159 -0.00167 0.00348 0.00164 2.53121 R2 2.57888 0.00035 0.00003 0.00887 0.00887 2.58775 R3 2.85895 -0.00497 -0.00760 0.01169 0.00409 2.86304 R4 2.92215 0.00489 0.00166 -0.00060 0.00122 2.92337 R5 2.06188 0.00451 -0.00266 0.02972 0.02706 2.08894 R6 2.68344 0.00223 0.00034 0.00885 0.00933 2.69277 R7 2.65616 0.01370 0.00161 0.02831 0.02993 2.68608 R8 2.89845 0.00252 0.00170 0.00113 0.00285 2.90130 R9 2.06550 0.00426 -0.00255 0.02640 0.02384 2.08934 R10 2.67196 -0.00576 0.00092 -0.01000 -0.00908 2.66289 R11 2.84207 -0.00252 0.00034 -0.01066 -0.01047 2.83160 R12 2.06571 0.00380 -0.00183 0.02437 0.02254 2.08824 R13 2.71896 -0.00171 0.00123 -0.00970 -0.00848 2.71048 R14 2.04555 0.00185 -0.00124 0.01200 0.01076 2.05630 R15 2.69618 0.00727 0.00156 0.01121 0.01278 2.70896 R16 1.85039 0.00100 0.00027 -0.00275 -0.00249 1.84791 R17 1.83489 -0.00064 0.00050 -0.00348 -0.00298 1.83190 R18 2.54832 -0.00429 -0.00092 0.01018 0.00926 2.55758 R19 2.27929 0.00752 -0.00011 0.01452 0.01441 2.29370 R20 2.72439 -0.00332 0.00084 -0.00601 -0.00517 2.71922 R21 2.05374 0.00292 -0.00242 0.02210 0.01968 2.07341 R22 2.06143 0.00284 -0.00130 0.01567 0.01437 2.07580 R23 2.04862 0.00570 0.00010 0.01530 0.01540 2.06402 R24 2.94157 -0.00212 -0.00126 -0.00265 -0.00391 2.93766 R25 2.06257 0.00310 -0.00219 0.02414 0.02195 2.08452 R26 2.70635 -0.00046 0.00082 -0.00364 -0.00282 2.70354 R27 2.88805 -0.00169 -0.00184 -0.00558 -0.00742 2.88063 R28 2.94662 -0.00108 0.00117 -0.00794 -0.00679 2.93984 R29 2.04791 0.00566 -0.00400 0.03639 0.03240 2.08030 R30 2.69104 0.00056 0.00151 -0.00391 -0.00245 2.68859 R31 2.66471 -0.00034 0.00341 -0.00485 -0.00144 2.66327 R32 2.91149 -0.00014 0.00023 0.00037 0.00064 2.91214 R33 2.05339 0.00445 -0.00260 0.02847 0.02587 2.07926 R34 2.68427 -0.00203 0.00136 -0.00910 -0.00774 2.67653 R35 2.93614 0.00274 0.00186 -0.00100 0.00088 2.93703 R36 2.04897 0.00412 -0.00363 0.03194 0.02831 2.07728 R37 2.70473 0.00012 0.00052 -0.00618 -0.00566 2.69907 R38 2.05058 0.00198 -0.00237 0.01833 0.01597 2.06655 R39 2.69284 0.00135 0.00116 0.00019 0.00135 2.69419 R40 1.83282 -0.00062 0.00019 -0.00212 -0.00193 1.83089 R41 1.83899 0.00005 0.00026 -0.00202 -0.00175 1.83724 R42 2.52420 0.00177 0.00099 0.00677 0.00776 2.53196 R43 2.28474 0.00577 -0.00076 0.01367 0.01291 2.29765 R44 2.71979 -0.00011 -0.00105 0.00017 -0.00089 2.71890 R45 2.05136 0.00304 -0.00221 0.02096 0.01876 2.07012 R46 2.05837 0.00254 -0.00190 0.01757 0.01568 2.07405 R47 2.05863 0.00249 -0.00186 0.01726 0.01540 2.07403 R48 2.90371 -0.00317 0.00244 -0.01688 -0.01448 2.88922 R49 2.06605 0.00326 -0.00185 0.02285 0.02100 2.08705 R50 2.71304 0.00089 -0.00130 0.00400 0.00272 2.71576 R51 2.88544 -0.00212 -0.00185 -0.00713 -0.00898 2.87646 R52 2.93137 0.00129 0.00223 -0.00087 0.00137 2.93274 R53 2.05568 0.00403 -0.00271 0.02605 0.02334 2.07902 R54 2.68789 0.00123 0.00201 0.00008 0.00207 2.68996 R55 2.65994 0.00022 0.00327 -0.00113 0.00215 2.66209 R56 2.90760 0.00051 -0.00023 0.00175 0.00156 2.90916 R57 2.06222 0.00375 -0.00210 0.02382 0.02172 2.08394 R58 2.67795 -0.00121 0.00008 -0.00364 -0.00356 2.67439 R59 2.97957 0.00086 0.00164 -0.00476 -0.00313 2.97644 R60 2.05247 0.00431 -0.00272 0.02842 0.02570 2.07817 R61 2.69050 -0.00219 0.00124 -0.00946 -0.00822 2.68228 R62 2.05449 0.00327 -0.00224 0.02290 0.02065 2.07515 R63 2.70091 0.00090 0.00000 0.00451 0.00451 2.70542 R64 1.83808 0.00022 0.00021 -0.00075 -0.00053 1.83755 R65 1.83678 -0.00057 0.00015 -0.00222 -0.00208 1.83470 R66 2.54295 0.00053 0.00068 0.00476 0.00544 2.54839 R67 2.28007 0.00663 -0.00084 0.01492 0.01408 2.29415 R68 2.72694 -0.00010 -0.00046 -0.00212 -0.00258 2.72436 R69 2.05775 0.00255 -0.00197 0.01777 0.01580 2.07355 R70 2.05677 0.00261 -0.00201 0.01817 0.01615 2.07293 R71 2.05038 0.00316 -0.00227 0.02161 0.01934 2.06972 R72 2.91870 0.00026 0.00173 -0.00338 -0.00164 2.91706 R73 2.05985 0.00384 -0.00188 0.02473 0.02285 2.08270 R74 2.71025 -0.00230 0.00010 -0.00856 -0.00844 2.70181 R75 2.92261 -0.00069 -0.00563 0.00303 -0.00260 2.92001 R76 2.91780 -0.00110 0.00059 -0.00616 -0.00558 2.91222 R77 2.05858 0.00375 -0.00234 0.02485 0.02251 2.08109 R78 2.74968 0.00051 0.00014 -0.00328 -0.00314 2.74654 R79 2.59672 0.00040 0.00159 0.00262 0.00420 2.60092 R80 2.91474 0.00053 0.00117 -0.00063 0.00053 2.91526 R81 2.06648 0.00278 -0.00185 0.01958 0.01773 2.08422 R82 2.69316 -0.00057 0.00008 -0.00330 -0.00322 2.68995 R83 2.89528 0.00064 -0.00039 0.00692 0.00653 2.90180 R84 2.05985 0.00406 -0.00246 0.02684 0.02438 2.08423 R85 2.67853 -0.00233 0.00074 -0.00916 -0.00842 2.67011 R86 2.05967 0.00365 -0.00231 0.02347 0.02115 2.08082 R87 1.84397 -0.00047 -0.00059 -0.00106 -0.00165 1.84232 R88 1.83502 -0.00071 0.00036 -0.00307 -0.00272 1.83230 R89 1.85020 -0.00060 0.00014 -0.00315 -0.00302 1.84718 R90 2.52535 0.00262 0.00052 0.00972 0.01025 2.53559 R91 2.27905 0.00722 -0.00001 0.01456 0.01455 2.29360 R92 1.85955 0.00083 -0.00097 0.00149 0.00052 1.86007 A1 2.16697 0.00349 0.00310 -0.00437 -0.00126 2.16571 A2 2.10818 0.00460 0.00661 -0.01875 -0.01217 2.09602 A3 2.00729 -0.00798 -0.00950 0.02356 0.01404 2.02134 A4 1.90830 -0.00351 -0.00278 -0.02086 -0.02391 1.88440 A5 2.00408 -0.00332 0.00269 -0.00640 -0.00435 1.99972 A6 1.92125 0.01587 0.00715 0.02882 0.03520 1.95645 A7 1.88755 0.00114 -0.00067 -0.02274 -0.02380 1.86376 A8 1.84066 -0.00610 -0.00495 -0.01883 -0.02310 1.81756 A9 1.89467 -0.00462 -0.00233 0.03809 0.03496 1.92963 A10 1.96322 0.00041 0.00200 -0.00764 -0.00525 1.95797 A11 1.84173 -0.00124 -0.00056 0.00309 0.00225 1.84397 A12 1.94865 0.00573 0.00169 0.02001 0.02163 1.97027 A13 1.86404 0.00058 -0.00118 0.00048 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-0.00686 1.07407 D88 0.99706 0.00036 -0.00259 0.01357 0.01102 1.00809 D89 3.08189 0.00100 -0.00339 0.02937 0.02601 3.10790 D90 -1.19141 0.00056 -0.00489 0.03416 0.02919 -1.16222 D91 3.04346 0.00009 -0.00243 0.01169 0.00930 3.05276 D92 -1.15490 0.00072 -0.00322 0.02749 0.02429 -1.13061 D93 0.85499 0.00028 -0.00473 0.03228 0.02747 0.88246 D94 -1.23590 0.00030 -0.00402 0.01774 0.01377 -1.22212 D95 0.84894 0.00093 -0.00481 0.03355 0.02876 0.87769 D96 2.85882 0.00049 -0.00632 0.03834 0.03194 2.89076 D97 -0.73781 0.00134 -0.01250 0.03247 0.01995 -0.71786 D98 1.45018 0.00073 -0.01057 0.02435 0.01380 1.46398 D99 -2.82163 0.00166 -0.01160 0.03715 0.02555 -2.79609 D100 -2.67029 0.00198 -0.00040 -0.01964 -0.01998 -2.69028 D101 -0.61156 0.00060 -0.00223 -0.01408 -0.01630 -0.62786 D102 1.49854 -0.00118 -0.00511 -0.03471 -0.03991 1.45864 D103 1.53950 0.00071 0.00125 -0.03786 -0.03656 1.50293 D104 -2.68496 -0.00066 -0.00059 -0.03229 -0.03288 -2.71784 D105 -0.57485 -0.00244 -0.00347 -0.05293 -0.05648 -0.63134 D106 -0.48805 -0.00207 0.00118 -0.05699 -0.05579 -0.54384 D107 1.57068 -0.00345 -0.00065 -0.05142 -0.05211 1.51857 D108 -2.60240 -0.00522 -0.00353 -0.07205 -0.07571 -2.67811 D109 1.41048 0.00034 0.00071 -0.01054 -0.00972 1.40077 D110 -0.78363 0.00034 -0.00195 0.01059 0.00859 -0.77505 D111 -2.84266 -0.00087 -0.00183 -0.00550 -0.00739 -2.85005 D112 2.15223 -0.00127 -0.01118 -0.04406 -0.05506 2.09717 D113 -2.06924 -0.00086 -0.01153 -0.03254 -0.04422 -2.11346 D114 0.01570 0.00090 -0.01184 -0.00769 -0.01955 -0.00385 D115 -3.12854 0.00020 0.00028 0.00282 0.00305 -3.12549 D116 0.01950 -0.00003 -0.00237 0.00056 -0.00176 0.01774 D117 -3.13348 0.00002 -0.00034 0.00089 0.00055 -3.13293 D118 -1.04342 -0.00010 -0.00046 -0.00071 -0.00115 -1.04457 D119 1.06117 0.00019 -0.00028 0.00295 0.00264 1.06380 D120 -2.91052 0.00189 -0.00330 0.03847 0.03493 -2.87559 D121 1.31343 -0.00022 -0.00292 0.01945 0.01646 1.32990 D122 -0.78132 -0.00036 -0.00338 0.00983 0.00651 -0.77481 D123 1.31232 0.00192 -0.00404 0.03342 0.02926 1.34158 D124 -0.74690 -0.00020 -0.00366 0.01440 0.01079 -0.73611 D125 -2.84166 -0.00033 -0.00412 0.00478 0.00084 -2.84082 D126 -0.84096 0.00143 -0.00063 0.03427 0.03349 -0.80747 D127 -2.90019 -0.00069 -0.00024 0.01525 0.01502 -2.88516 D128 1.28824 -0.00083 -0.00070 0.00563 0.00508 1.29332 D129 1.35487 0.00067 -0.00200 -0.01134 -0.01335 1.34152 D130 -0.70184 -0.00024 -0.00416 -0.01340 -0.01762 -0.71946 D131 -2.72503 -0.00370 -0.00057 -0.04817 -0.04881 -2.77384 D132 2.70754 -0.00073 0.00627 -0.02215 -0.01588 2.69166 D133 -0.50786 -0.00017 0.00362 0.00052 0.00418 -0.50368 D134 -1.48281 -0.00162 0.00989 -0.03631 -0.02661 -1.50942 D135 1.58497 -0.00106 0.00724 -0.01364 -0.00655 1.57843 D136 0.57002 0.00017 0.00633 -0.01214 -0.00568 0.56434 D137 -2.64538 0.00073 0.00368 0.01053 0.01439 -2.63100 D138 1.59128 -0.00005 0.00056 -0.00010 0.00046 1.59174 D139 -0.45153 -0.00072 0.00167 -0.01212 -0.01046 -0.46199 D140 -2.59166 -0.00054 0.00197 -0.00645 -0.00449 -2.59615 D141 -0.44687 0.00055 0.00047 0.00505 0.00551 -0.44136 D142 -2.48969 -0.00012 0.00158 -0.00697 -0.00541 -2.49510 D143 1.65337 0.00006 0.00187 -0.00130 0.00056 1.65393 D144 -2.58354 0.00077 -0.00168 0.01488 0.01321 -2.57033 D145 1.65683 0.00010 -0.00057 0.00287 0.00229 1.65913 D146 -0.48329 0.00028 -0.00028 0.00854 0.00826 -0.47503 D147 -0.67707 -0.00027 0.00327 -0.00070 0.00257 -0.67450 D148 -2.77849 0.00031 0.00227 0.00601 0.00827 -2.77022 D149 1.44392 -0.00054 0.00655 -0.01331 -0.00677 1.43715 D150 -2.39256 -0.00048 -0.00334 0.00079 -0.00254 -2.39510 D151 -0.27034 -0.00033 -0.00305 0.00067 -0.00238 -0.27272 D152 1.73828 -0.00016 -0.00581 0.00630 0.00048 1.73876 D153 0.95441 0.00021 -0.00583 0.00032 -0.00552 0.94889 D154 3.04057 0.00014 -0.00452 0.00428 -0.00025 3.04032 D155 -1.23613 -0.00016 -0.00848 0.00738 -0.00119 -1.23733 D156 2.99639 0.00064 -0.00583 0.00737 0.00157 2.99796 D157 -1.20063 0.00057 -0.00453 0.01133 0.00684 -1.19379 D158 0.80585 0.00027 -0.00848 0.01443 0.00590 0.81174 D159 -1.19544 0.00016 -0.00806 0.00493 -0.00313 -1.19857 D160 0.89072 0.00009 -0.00676 0.00889 0.00214 0.89286 D161 2.89720 -0.00021 -0.01072 0.01198 0.00120 2.89840 D162 1.19014 0.00005 0.00323 -0.00529 -0.00207 1.18807 D163 -2.96220 -0.00041 0.00526 -0.00847 -0.00319 -2.96539 D164 -0.91236 -0.00020 0.00269 -0.00248 0.00022 -0.91214 D165 -2.41479 0.00146 0.00497 0.00209 0.00705 -2.40774 D166 -0.33774 -0.00065 0.00620 -0.01084 -0.00464 -0.34238 D167 1.77400 -0.00037 0.00636 -0.01612 -0.00980 1.76420 D168 1.81258 0.00050 0.00453 -0.01187 -0.00733 1.80525 D169 -2.39355 -0.00160 0.00577 -0.02480 -0.01902 -2.41257 D170 -0.28181 -0.00132 0.00593 -0.03008 -0.02418 -0.30599 D171 -0.23529 -0.00027 0.00605 -0.01746 -0.01144 -0.24674 D172 1.84175 -0.00237 0.00728 -0.03039 -0.02313 1.81862 D173 -2.32968 -0.00209 0.00744 -0.03567 -0.02830 -2.35798 D174 1.43337 0.00034 -0.00816 0.01097 0.00278 1.43615 D175 -0.76361 0.00120 -0.01155 0.02594 0.01441 -0.74920 D176 -2.84283 0.00081 -0.01154 0.02270 0.01117 -2.83166 D177 2.58850 0.00067 -0.00736 -0.00755 -0.01488 2.57362 D178 -1.60562 -0.00031 -0.00835 -0.00702 -0.01535 -1.62097 D179 0.49916 0.00067 -0.01102 0.01033 -0.00073 0.49843 D180 3.11927 0.00012 0.00188 0.00836 0.01018 3.12946 D181 0.05169 -0.00038 0.00444 -0.01480 -0.01030 0.04138 D182 -1.09872 -0.00011 -0.00004 -0.00069 -0.00071 -1.09943 D183 1.00856 0.00012 0.00003 0.00229 0.00231 1.01087 D184 3.09380 0.00014 -0.00014 0.00206 0.00191 3.09571 D185 -2.64485 0.00078 -0.00454 0.02671 0.02218 -2.62268 D186 1.53969 0.00023 -0.00112 0.00519 0.00407 1.54376 D187 -0.55646 0.00006 -0.00121 0.00900 0.00779 -0.54867 D188 1.61146 0.00036 -0.00607 0.02954 0.02346 1.63492 D189 -0.48718 -0.00019 -0.00265 0.00802 0.00536 -0.48182 D190 -2.58333 -0.00036 -0.00274 0.01183 0.00908 -2.57425 D191 -0.58215 0.00147 -0.00355 0.03248 0.02892 -0.55323 D192 -2.68079 0.00092 -0.00013 0.01096 0.01082 -2.66997 D193 1.50624 0.00075 -0.00022 0.01478 0.01454 1.52078 D194 -0.61505 0.00018 0.00321 -0.00552 -0.00233 -0.61738 D195 -2.66547 -0.00046 0.00092 -0.01005 -0.00909 -2.67456 D196 1.59206 0.00109 0.00231 -0.00242 -0.00019 1.59187 D197 2.41896 0.00001 -0.00741 -0.00709 -0.01454 2.40442 D198 -0.73489 0.00017 -0.00381 0.00005 -0.00372 -0.73861 D199 -1.80068 0.00077 -0.00482 -0.00029 -0.00515 -1.80583 D200 1.32866 0.00093 -0.00122 0.00685 0.00566 1.33432 D201 0.20085 -0.00108 -0.00537 -0.01536 -0.02076 0.18008 D202 -2.95300 -0.00092 -0.00177 -0.00821 -0.00995 -2.96295 D203 1.56226 -0.00022 0.00477 -0.00293 0.00184 1.56410 D204 -0.52535 -0.00082 0.00577 -0.01364 -0.00787 -0.53322 D205 -2.60827 -0.00011 0.00591 -0.00484 0.00108 -2.60720 D206 -0.51454 -0.00058 0.00235 -0.00617 -0.00381 -0.51835 D207 -2.60215 -0.00118 0.00335 -0.01687 -0.01352 -2.61567 D208 1.59811 -0.00046 0.00349 -0.00807 -0.00457 1.59354 D209 -2.63273 0.00098 0.00037 0.01958 0.01995 -2.61278 D210 1.56285 0.00038 0.00137 0.00887 0.01024 1.57309 D211 -0.52008 0.00109 0.00151 0.01767 0.01919 -0.50089 D212 1.16003 0.00054 -0.00370 0.00755 0.00383 1.16386 D213 -0.94293 0.00081 -0.00516 0.00851 0.00334 -0.93959 D214 -2.96301 0.00018 -0.00429 0.00300 -0.00125 -2.96427 D215 0.77240 -0.00183 0.01639 -0.04387 -0.02749 0.74491 D216 2.89758 -0.00153 0.01445 -0.03367 -0.01915 2.87844 D217 -1.35123 -0.00121 0.01710 -0.03662 -0.01958 -1.37080 D218 -0.53572 -0.00044 0.00024 -0.00169 -0.00144 -0.53715 D219 1.50809 -0.00047 0.00255 -0.00271 -0.00014 1.50794 D220 -2.76216 -0.00061 0.00357 -0.00832 -0.00475 -2.76691 D221 1.54869 -0.00014 0.00086 0.00085 0.00172 1.55041 D222 -2.69069 -0.00017 0.00317 -0.00017 0.00302 -2.68767 D223 -0.67776 -0.00031 0.00420 -0.00578 -0.00159 -0.67934 D224 -2.61548 0.00012 -0.00032 0.00286 0.00255 -2.61292 D225 -0.57167 0.00008 0.00199 0.00184 0.00385 -0.56782 D226 1.44126 -0.00006 0.00301 -0.00377 -0.00075 1.44051 D227 -3.05395 0.00017 -0.00325 0.00476 0.00151 -3.05244 D228 -0.92481 -0.00023 -0.00161 -0.00077 -0.00236 -0.92718 D229 1.17293 0.00062 -0.00380 0.01162 0.00780 1.18073 D230 -1.02589 -0.00023 -0.00218 -0.00122 -0.00336 -1.02925 D231 1.05977 0.00029 -0.00006 -0.00321 -0.00327 1.05649 D232 -3.12852 -0.00003 0.00044 -0.01301 -0.01261 -3.14113 D233 -3.05391 -0.00069 -0.00473 -0.00789 -0.01257 -3.06648 D234 -0.96826 -0.00017 -0.00261 -0.00988 -0.01248 -0.98074 D235 1.12664 -0.00049 -0.00211 -0.01967 -0.02181 1.10483 D236 1.18805 -0.00085 -0.00333 -0.00377 -0.00706 1.18099 D237 -3.00948 -0.00033 -0.00122 -0.00576 -0.00697 -3.01646 D238 -0.91458 -0.00065 -0.00071 -0.01556 -0.01631 -0.93089 D239 1.10983 -0.00019 -0.00667 -0.00244 -0.00912 1.10071 D240 -1.09362 0.00007 -0.00576 -0.00382 -0.00959 -1.10321 D241 3.12819 0.00004 -0.00494 0.00003 -0.00490 3.12329 D242 0.01361 -0.00055 0.00236 -0.01157 -0.00932 0.00429 D243 -3.11562 -0.00075 -0.00127 -0.01911 -0.02026 -3.13589 Item Value Threshold Converged? Maximum Force 0.020221 0.000450 NO RMS Force 0.002708 0.000300 NO Maximum Displacement 1.164766 0.001800 NO RMS Displacement 0.226266 0.001200 NO Predicted change in Energy=-9.721600D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 07:25:03 2014, MaxMem= 1048576000 cpu: 4.4 (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 -7.192756 -0.568864 1.248326 2 6 0 -6.013735 0.022954 -0.752633 3 6 0 -6.989960 1.205354 -0.957716 4 6 0 -8.376977 0.921653 -0.363709 5 6 0 -8.311219 0.056082 0.857648 6 1 0 -7.123892 1.295324 -2.051512 7 1 0 -8.795416 1.904515 -0.080817 8 1 0 -9.197778 -0.049936 1.479616 9 1 0 -6.320242 -0.793974 -1.431333 10 8 0 -6.006787 -0.518020 0.565619 11 8 0 -4.692439 0.342235 -1.168150 12 8 0 -6.530180 2.403105 -0.374908 13 1 0 -5.732498 2.698353 -0.857362 14 8 0 -9.155098 0.325606 -1.410872 15 1 0 -10.019896 0.097501 -1.036931 16 6 0 -7.182320 -1.377429 2.529540 17 8 0 -6.502270 -2.538914 2.671721 18 8 0 -7.791510 -0.974490 3.498962 19 6 0 -5.857866 -3.296985 1.632181 20 1 0 -5.671390 -4.275161 2.092893 21 1 0 -6.519863 -3.423358 0.764762 22 1 0 -4.914255 -2.843008 1.321571 23 6 0 -2.398261 -0.235079 -0.708571 24 6 0 -0.807962 1.515741 -0.858182 25 6 0 -1.738188 2.359442 0.059986 26 6 0 -3.207148 2.132146 -0.346570 27 6 0 -3.611657 0.633331 -0.272517 28 1 0 -1.830890 -0.572988 0.174999 29 1 0 -1.517149 3.423765 -0.110340 30 1 0 -3.844303 2.710388 0.337554 31 1 0 -3.891094 0.371823 0.751899 32 1 0 -0.353739 2.131201 -1.649861 33 8 0 -1.533403 0.516657 -1.565119 34 8 0 0.198015 0.947420 -0.051171 35 8 0 -1.547456 2.146118 1.447134 36 1 0 -1.420411 1.197576 1.598239 37 8 0 -3.422763 2.672449 -1.651017 38 1 0 -3.087304 2.018513 -2.287459 39 6 0 -2.865975 -1.511810 -1.397689 40 8 0 -2.563696 -1.561539 -2.702052 41 8 0 -3.455470 -2.392387 -0.801528 42 6 0 -3.006470 -2.742438 -3.394526 43 1 0 -2.668163 -2.613191 -4.428392 44 1 0 -2.559291 -3.638822 -2.946063 45 1 0 -4.100170 -2.821737 -3.348636 46 6 0 2.555008 0.869521 -0.475821 47 6 0 3.489170 -0.847702 0.853322 48 6 0 2.666226 -1.793201 -0.061725 49 6 0 1.229485 -1.268820 -0.237071 50 6 0 1.200358 0.218179 -0.755546 51 1 0 3.283869 0.496332 -1.216925 52 1 0 2.610662 -2.773834 0.439652 53 1 0 0.734483 -1.918806 -0.973196 54 1 0 0.989992 0.234065 -1.833212 55 1 0 3.415324 -1.162505 1.904899 56 8 0 2.986289 0.483905 0.839704 57 8 0 4.830638 -0.866028 0.423658 58 8 0 3.229788 -1.918498 -1.353839 59 1 0 4.068146 -2.398765 -1.244118 60 8 0 0.513528 -1.427000 0.978281 61 1 0 0.744652 -0.671679 1.542805 62 6 0 2.514500 2.385276 -0.609273 63 8 0 3.462176 2.991480 0.134372 64 8 0 1.755771 2.981134 -1.346231 65 6 0 3.493352 4.430023 0.044757 66 1 0 3.729870 4.740757 -0.980678 67 1 0 2.522599 4.847314 0.339369 68 1 0 4.279678 4.741763 0.740513 69 6 0 7.043060 -1.727334 0.867897 70 6 0 7.528121 0.258839 -0.418709 71 6 0 6.896286 1.225156 0.602046 72 6 0 6.331188 0.473374 1.824905 73 6 0 5.847127 -0.929323 1.429815 74 1 0 7.545311 -2.229042 1.710925 75 1 0 6.077492 1.768378 0.101130 76 1 0 7.161824 0.352307 2.540331 77 1 0 5.447365 -1.449788 2.313999 78 1 0 6.772699 -0.078304 -1.145661 79 8 0 8.051812 -0.907378 0.272718 80 8 0 8.566146 0.819631 -1.127476 81 1 0 9.106897 1.325884 -0.493638 82 8 0 7.917799 2.131753 1.003077 83 1 0 7.545603 2.688040 1.704622 84 8 0 5.355183 1.239655 2.500692 85 1 0 4.605183 1.384009 1.890659 86 6 0 6.597172 -2.818834 -0.130834 87 8 0 7.366679 -2.920331 -1.225333 88 8 0 5.633408 -3.535123 0.045802 89 1 0 8.081162 -2.248090 -1.144911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1251199 0.0225494 0.0213712 Leave Link 202 at Sat Mar 29 07:25:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7720.2052235753 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 07:25:03 2014, MaxMem= 1048576000 cpu: 0.7 (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= 668 681 689 697 697 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 07:25:08 2014, MaxMem= 1048576000 cpu: 42.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 07:25:09 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.025653 -0.019806 0.007491 Rot= 0.999994 -0.003419 0.000764 0.000535 Ang= -0.41 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= -2856.84869366653 Leave Link 401 at Sat Mar 29 07:25:20 2014, MaxMem= 1048576000 cpu: 90.7 (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= -2856.70881151330 DIIS: error= 8.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.70881151330 IErMin= 1 ErrMin= 8.60D-03 ErrMax= 8.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-01 BMatP= 1.27D-01 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.361 Goal= None Shift= 0.000 GapD= 1.361 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.88D-04 MaxDP=3.92D-02 OVMax= 6.92D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.87D-04 CP: 9.98D-01 E= -2856.93975433447 Delta-E= -0.230942821168 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93975433447 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-03 BMatP= 1.27D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.258D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.254D-01 0.103D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=1.41D-02 DE=-2.31D-01 OVMax= 2.36D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.61D-04 CP: 9.97D-01 1.06D+00 E= -2856.93776665501 Delta-E= 0.001987679458 Rises=F Damp=F DIIS: error= 2.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.93975433447 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 2.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-03 BMatP= 4.18D-03 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: -0.463D-01 0.636D+00 0.411D+00 Coeff-En: 0.000D+00 0.600D+00 0.400D+00 Coeff: -0.778D-02 0.606D+00 0.401D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.09D-02 DE= 1.99D-03 OVMax= 2.00D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.24D-05 CP: 9.97D-01 1.08D+00 4.32D-01 E= -2856.94410556906 Delta-E= -0.006338914051 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94410556906 IErMin= 4 ErrMin= 3.29D-04 ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 4.18D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 Coeff-Com: -0.200D-01 0.224D+00 0.214D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.199D-01 0.223D+00 0.213D+00 0.584D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=2.39D-03 DE=-6.34D-03 OVMax= 4.85D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.72D-05 CP: 9.97D-01 1.08D+00 4.88D-01 6.93D-01 E= -2856.94428691344 Delta-E= -0.000181344380 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94428691344 IErMin= 5 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-05 BMatP= 2.85D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: -0.653D-02 0.582D-01 0.829D-01 0.386D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.175D+00 0.825D+00 Coeff: -0.652D-02 0.580D-01 0.828D-01 0.385D+00 0.480D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=9.80D-04 DE=-1.81D-04 OVMax= 1.46D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.94427892190 Delta-E= 0.000007991541 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94427892190 IErMin= 1 ErrMin= 6.96D-05 ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.16D-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=9.49D-06 MaxDP=9.80D-04 DE= 7.99D-06 OVMax= 1.06D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.94427491062 Delta-E= 0.000004011279 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.94427892190 IErMin= 1 ErrMin= 6.96D-05 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.16D-05 IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 Coeff-Com: 0.574D+00 0.426D+00 Coeff-En: 0.594D+00 0.406D+00 Coeff: 0.585D+00 0.415D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=6.52D-04 DE= 4.01D-06 OVMax= 9.17D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.27D-06 CP: 1.00D+00 9.45D-01 E= -2856.94428760372 Delta-E= -0.000012693101 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94428760372 IErMin= 3 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-01 0.255D+00 0.688D+00 Coeff: 0.569D-01 0.255D+00 0.688D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.15D-04 DE=-1.27D-05 OVMax= 3.13D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 9.63D-01 7.67D-01 E= -2856.94428900074 Delta-E= -0.000001397018 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94428900074 IErMin= 4 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-07 BMatP= 2.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-03 0.135D+00 0.439D+00 0.426D+00 Coeff: -0.643D-03 0.135D+00 0.439D+00 0.426D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.00D-07 MaxDP=6.81D-05 DE=-1.40D-06 OVMax= 1.03D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 9.65D-01 7.79D-01 4.88D-01 E= -2856.94428931696 Delta-E= -0.000000316217 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94428931696 IErMin= 5 ErrMin= 3.76D-06 ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 3.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.638D-01 0.213D+00 0.236D+00 0.491D+00 Coeff: -0.323D-02 0.638D-01 0.213D+00 0.236D+00 0.491D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.71D-05 DE=-3.16D-07 OVMax= 1.71D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.35D-08 CP: 1.00D+00 9.66D-01 7.76D-01 4.80D-01 6.15D-01 E= -2856.94428932583 Delta-E= -0.000000008877 Rises=F Damp=F DIIS: error= 7.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94428932583 IErMin= 6 ErrMin= 7.21D-07 ErrMax= 7.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-10 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.247D-01 0.830D-01 0.951D-01 0.249D+00 0.550D+00 Coeff: -0.159D-02 0.247D-01 0.830D-01 0.951D-01 0.249D+00 0.550D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=3.88D-06 DE=-8.88D-09 OVMax= 4.98D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.94D-08 CP: 1.00D+00 9.66D-01 7.76D-01 4.82D-01 6.43D-01 CP: 8.32D-01 E= -2856.94428932554 Delta-E= 0.000000000291 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.94428932583 IErMin= 7 ErrMin= 4.11D-07 ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 5.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-03 0.515D-02 0.177D-01 0.216D-01 0.787D-01 0.364D+00 Coeff-Com: 0.513D+00 Coeff: -0.479D-03 0.515D-02 0.177D-01 0.216D-01 0.787D-01 0.364D+00 Coeff: 0.513D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.10D-06 DE= 2.91D-10 OVMax= 3.54D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 9.66D-01 7.77D-01 4.84D-01 6.48D-01 CP: 8.90D-01 6.97D-01 E= -2856.94428932593 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.94428932593 IErMin= 8 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-04-0.195D-02-0.628D-02-0.636D-02-0.330D-02 0.105D+00 Coeff-Com: 0.308D+00 0.605D+00 Coeff: 0.359D-04-0.195D-02-0.628D-02-0.636D-02-0.330D-02 0.105D+00 Coeff: 0.308D+00 0.605D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=7.64D-07 DE=-3.84D-10 OVMax= 9.26D-07 SCF Done: E(RB3LYP) = -2856.94428933 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0088 KE= 2.832136198799D+03 PE=-2.213287645110D+04 EE= 8.723590739400D+03 Leave Link 502 at Sat Mar 29 07:29:47 2014, MaxMem= 1048576000 cpu: 2126.6 (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 07:29:48 2014, MaxMem= 1048576000 cpu: 6.1 (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 07:29:48 2014, MaxMem= 1048576000 cpu: 0.2 (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 07:30:58 2014, MaxMem= 1048576000 cpu: 562.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.34452826D+00 3.95678323D-01-8.37126739D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001539014 -0.005363907 -0.002923567 2 6 -0.001748936 -0.007673088 -0.006646091 3 6 0.003497680 -0.001088629 -0.004311038 4 6 -0.001012959 0.001646444 0.000267011 5 6 -0.001988774 -0.000469347 0.002772741 6 1 0.001500720 0.002093371 0.004061641 7 1 0.000967793 -0.002783940 -0.002104352 8 1 0.002215762 0.000609490 -0.000530839 9 1 -0.000686205 0.003726583 0.003020345 10 8 0.006716104 0.001112344 0.005069035 11 8 -0.004930740 0.002090087 0.001602052 12 8 0.008601817 0.004955147 0.000664005 13 1 -0.003767566 -0.003722123 -0.000639578 14 8 0.000403042 -0.000298041 -0.000431030 15 1 -0.000758943 -0.000952645 0.000045611 16 6 0.003414053 0.000211897 0.009628089 17 8 0.001014653 0.003969857 -0.003083733 18 8 -0.002495346 0.000879606 -0.005818245 19 6 -0.002759362 0.000913294 -0.001960466 20 1 -0.000424240 0.002980305 -0.002683670 21 1 0.002154995 0.000783330 0.001196093 22 1 -0.001263220 0.000684149 -0.001034006 23 6 0.002042169 -0.002935102 0.001432215 24 6 0.002130863 0.003629303 -0.005287722 25 6 -0.000047586 0.004801306 0.001678209 26 6 -0.003357441 0.002857059 -0.002712274 27 6 -0.004055813 -0.003490916 0.004704963 28 1 -0.001703883 0.001185927 -0.002797599 29 1 -0.000814617 -0.004465947 0.000919366 30 1 0.002473319 -0.001903382 -0.002580523 31 1 -0.000591405 0.000219689 -0.001738427 32 1 -0.003449720 -0.003837443 0.005012563 33 8 -0.001607715 -0.001656615 0.000255792 34 8 -0.002744740 -0.000532387 0.000261608 35 8 -0.001523219 -0.001438901 0.001884975 36 1 0.002491652 0.000008231 0.000416797 37 8 -0.004231271 0.000519144 0.002508589 38 1 -0.000579502 -0.000130388 -0.000163811 39 6 -0.003111505 -0.005488114 -0.001021456 40 8 0.000706472 0.002106232 0.001957732 41 8 0.002366798 0.003818055 -0.000331468 42 6 -0.000375458 -0.001407709 -0.001112238 43 1 -0.001332071 -0.000808592 0.003444589 44 1 -0.001499498 0.002289403 -0.001499607 45 1 0.003052122 -0.000156917 -0.000342524 46 6 0.005168431 -0.001179391 -0.002363526 47 6 0.000603115 -0.000252552 0.003148209 48 6 -0.001135660 -0.003642712 -0.001047558 49 6 -0.002033809 -0.002635721 -0.003445855 50 6 -0.000461695 -0.001563839 -0.004435557 51 1 -0.002269924 0.002014866 0.002160232 52 1 -0.000124725 0.002981186 -0.002124922 53 1 0.001245617 0.002918192 0.003440283 54 1 0.001536884 -0.000768936 0.003679153 55 1 0.000863616 0.001472355 -0.003745981 56 8 0.000668658 0.002142265 0.000025732 57 8 -0.000347356 0.000655630 0.002678990 58 8 -0.000339025 0.000251181 -0.000215269 59 1 0.000794561 -0.000389921 0.000036653 60 8 0.000429921 0.001022055 0.001626913 61 1 -0.001373026 0.001085867 0.000282692 62 6 0.000300526 0.005493297 0.001326273 63 8 -0.002000981 -0.003745110 -0.000646471 64 8 0.005390727 -0.002302057 0.000936168 65 6 0.000626768 0.002361987 0.000362923 66 1 -0.000736694 -0.000391392 0.003013299 67 1 0.002962182 -0.000861330 -0.000950955 68 1 -0.002790457 -0.000441237 -0.002607436 69 6 0.004279428 -0.003336592 0.000965515 70 6 0.001470200 0.000110440 -0.004017030 71 6 -0.000280917 0.000795955 -0.000527213 72 6 0.001348129 -0.000871026 0.001236854 73 6 -0.001889906 -0.001716193 0.002515591 74 1 -0.002225565 0.000563050 -0.003231279 75 1 0.001638702 -0.001431600 0.001043885 76 1 -0.002865440 -0.000384498 -0.003367208 77 1 0.001629485 0.001746223 -0.002694140 78 1 0.002224208 0.001636477 0.002465013 79 8 -0.001529194 -0.000382295 0.001259421 80 8 -0.000458727 -0.001602511 -0.001237910 81 1 -0.002265190 0.001451541 0.000380802 82 8 -0.000302328 0.000185934 -0.000416881 83 1 0.000100834 0.000546665 0.000851849 84 8 -0.000766569 0.000862244 -0.000061427 85 1 -0.001169933 -0.000564540 0.000186819 86 6 -0.003513575 -0.004029174 -0.002063579 87 8 0.001020403 0.002507079 0.002781763 88 8 0.003401272 0.002942570 0.000430156 89 1 -0.001250267 -0.000740549 0.001315250 ------------------------------------------------------------------- Cartesian Forces: Max 0.009628089 RMS 0.002517119 Leave Link 716 at Sat Mar 29 07:30:58 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 0.024681579 RMS 0.003075768 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 = .30758D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 4.22D-03 DEPred=-9.72D-03 R=-4.34D-01 Trust test=-4.34D-01 RLast= 5.35D-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 -0.67621. Iteration 1 RMS(Cart)= 0.14465211 RMS(Int)= 0.00406077 Iteration 2 RMS(Cart)= 0.01225154 RMS(Int)= 0.00004776 Iteration 3 RMS(Cart)= 0.00008307 RMS(Int)= 0.00003999 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003999 ITry= 1 IFail=0 DXMaxC= 7.97D-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 2.53121 -0.00031 -0.00111 0.00000 -0.00108 2.53013 R2 2.58775 -0.00504 -0.00600 0.00000 -0.00600 2.58175 R3 2.86304 -0.00874 -0.00277 0.00000 -0.00277 2.86027 R4 2.92337 -0.00609 -0.00083 0.00000 -0.00086 2.92251 R5 2.08894 -0.00442 -0.01830 0.00000 -0.01830 2.07064 R6 2.69277 -0.00388 -0.00631 0.00000 -0.00634 2.68643 R7 2.68608 -0.01615 -0.02024 0.00000 -0.02024 2.66585 R8 2.90130 0.00120 -0.00193 0.00000 -0.00193 2.89937 R9 2.08934 -0.00403 -0.01612 0.00000 -0.01612 2.07322 R10 2.66289 0.00263 0.00614 0.00000 0.00614 2.66903 R11 2.83160 0.00194 0.00708 0.00000 0.00712 2.83871 R12 2.08824 -0.00338 -0.01524 0.00000 -0.01524 2.07300 R13 2.71048 0.00100 0.00573 0.00000 0.00573 2.71622 R14 2.05630 -0.00217 -0.00728 0.00000 -0.00728 2.04903 R15 2.70896 -0.00614 -0.00864 0.00000 -0.00864 2.70032 R16 1.84791 -0.00388 0.00168 0.00000 0.00168 1.84959 R17 1.83190 0.00092 0.00202 0.00000 0.00202 1.83392 R18 2.55758 -0.00945 -0.00626 0.00000 -0.00626 2.55132 R19 2.29370 -0.00310 -0.00975 0.00000 -0.00975 2.28396 R20 2.71922 -0.00062 0.00350 0.00000 0.00350 2.72272 R21 2.07341 -0.00386 -0.01331 0.00000 -0.01331 2.06011 R22 2.07580 -0.00233 -0.00972 0.00000 -0.00972 2.06608 R23 2.06402 -0.00051 -0.01041 0.00000 -0.01041 2.05361 R24 2.93766 -0.00033 0.00264 0.00000 0.00264 2.94031 R25 2.08452 -0.00348 -0.01485 0.00000 -0.01485 2.06968 R26 2.70354 0.00023 0.00190 0.00000 0.00190 2.70544 R27 2.88063 -0.00072 0.00502 0.00000 0.00502 2.88565 R28 2.93984 0.00154 0.00459 0.00000 0.00459 2.94443 R29 2.08030 -0.00717 -0.02191 0.00000 -0.02191 2.05839 R30 2.68859 0.00257 0.00166 0.00000 0.00167 2.69026 R31 2.66327 0.00078 0.00097 0.00000 0.00097 2.66424 R32 2.91214 0.00132 -0.00044 0.00000 -0.00045 2.91169 R33 2.07926 -0.00463 -0.01749 0.00000 -0.01749 2.06177 R34 2.67653 0.00260 0.00524 0.00000 0.00524 2.68176 R35 2.93703 -0.00230 -0.00060 0.00000 -0.00060 2.93643 R36 2.07728 -0.00404 -0.01914 0.00000 -0.01914 2.05814 R37 2.69907 -0.00126 0.00383 0.00000 0.00383 2.70289 R38 2.06655 -0.00153 -0.01080 0.00000 -0.01080 2.05575 R39 2.69419 0.00311 -0.00091 0.00000 -0.00091 2.69328 R40 1.83089 0.00038 0.00130 0.00000 0.00130 1.83220 R41 1.83724 0.00000 0.00118 0.00000 0.00118 1.83843 R42 2.53196 -0.00234 -0.00525 0.00000 -0.00525 2.52671 R43 2.29765 -0.00407 -0.00873 0.00000 -0.00873 2.28892 R44 2.71890 -0.00011 0.00060 0.00000 0.00060 2.71950 R45 2.07012 -0.00376 -0.01268 0.00000 -0.01268 2.05744 R46 2.07405 -0.00309 -0.01060 0.00000 -0.01060 2.06345 R47 2.07403 -0.00305 -0.01042 0.00000 -0.01042 2.06362 R48 2.88922 0.00748 0.00979 0.00000 0.00980 2.89903 R49 2.08705 -0.00363 -0.01420 0.00000 -0.01420 2.07285 R50 2.71576 -0.00139 -0.00184 0.00000 -0.00184 2.71392 R51 2.87646 -0.00011 0.00607 0.00000 0.00607 2.88253 R52 2.93274 0.00063 -0.00092 0.00000 -0.00093 2.93181 R53 2.07902 -0.00406 -0.01578 0.00000 -0.01578 2.06323 R54 2.68996 -0.00037 -0.00140 0.00000 -0.00140 2.68856 R55 2.66209 -0.00182 -0.00145 0.00000 -0.00145 2.66064 R56 2.90916 -0.00055 -0.00106 0.00000 -0.00107 2.90810 R57 2.08394 -0.00361 -0.01469 0.00000 -0.01469 2.06925 R58 2.67439 0.00035 0.00241 0.00000 0.00241 2.67679 R59 2.97644 -0.00174 0.00212 0.00000 0.00212 2.97856 R60 2.07817 -0.00459 -0.01738 0.00000 -0.01738 2.06079 R61 2.68228 0.00188 0.00556 0.00000 0.00556 2.68784 R62 2.07515 -0.00392 -0.01397 0.00000 -0.01397 2.06118 R63 2.70542 -0.00243 -0.00305 0.00000 -0.00305 2.70237 R64 1.83755 0.00088 0.00036 0.00000 0.00036 1.83791 R65 1.83470 0.00068 0.00140 0.00000 0.00140 1.83611 R66 2.54839 -0.00321 -0.00368 0.00000 -0.00368 2.54471 R67 2.29415 -0.00507 -0.00952 0.00000 -0.00952 2.28463 R68 2.72436 0.00068 0.00175 0.00000 0.00175 2.72611 R69 2.07355 -0.00308 -0.01068 0.00000 -0.01068 2.06287 R70 2.07293 -0.00320 -0.01092 0.00000 -0.01092 2.06200 R71 2.06972 -0.00379 -0.01308 0.00000 -0.01308 2.05664 R72 2.91706 0.00139 0.00111 0.00000 0.00111 2.91817 R73 2.08270 -0.00374 -0.01545 0.00000 -0.01545 2.06725 R74 2.70181 0.00088 0.00571 0.00000 0.00571 2.70752 R75 2.92001 -0.00199 0.00176 0.00000 0.00176 2.92177 R76 2.91222 0.00054 0.00377 0.00000 0.00377 2.91599 R77 2.08109 -0.00366 -0.01522 0.00000 -0.01522 2.06587 R78 2.74654 0.00209 0.00213 0.00000 0.00213 2.74866 R79 2.60092 -0.00168 -0.00284 0.00000 -0.00284 2.59808 R80 2.91526 -0.00010 -0.00036 0.00000 -0.00036 2.91491 R81 2.08422 -0.00240 -0.01199 0.00000 -0.01199 2.07222 R82 2.68995 0.00045 0.00218 0.00000 0.00218 2.69212 R83 2.90180 -0.00230 -0.00441 0.00000 -0.00441 2.89739 R84 2.08423 -0.00430 -0.01648 0.00000 -0.01648 2.06774 R85 2.67011 0.00156 0.00569 0.00000 0.00569 2.67580 R86 2.08082 -0.00358 -0.01430 0.00000 -0.01430 2.06652 R87 1.84232 -0.00025 0.00112 0.00000 0.00112 1.84344 R88 1.83230 0.00089 0.00184 0.00000 0.00184 1.83414 R89 1.84718 0.00070 0.00204 0.00000 0.00204 1.84922 R90 2.53559 -0.00361 -0.00693 0.00000 -0.00693 2.52866 R91 2.29360 -0.00437 -0.00984 0.00000 -0.00984 2.28376 R92 1.86007 -0.00131 -0.00035 0.00000 -0.00035 1.85972 A1 2.16571 0.00338 0.00085 0.00000 0.00086 2.16658 A2 2.09602 0.00670 0.00823 0.00000 0.00825 2.10427 A3 2.02134 -0.01007 -0.00950 0.00000 -0.00948 2.01186 A4 1.88440 0.00002 0.01617 0.00000 0.01621 1.90061 A5 1.99972 0.00526 0.00294 0.00000 0.00311 2.00283 A6 1.95645 -0.00782 -0.02380 0.00000 -0.02364 1.93281 A7 1.86376 0.00113 0.01609 0.00000 0.01617 1.87993 A8 1.81756 0.00661 0.01562 0.00000 0.01548 1.83304 A9 1.92963 -0.00439 -0.02364 0.00000 -0.02345 1.90618 A10 1.95797 -0.00319 0.00355 0.00000 0.00348 1.96145 A11 1.84397 0.00173 -0.00152 0.00000 -0.00147 1.84251 A12 1.97027 -0.00320 -0.01462 0.00000 -0.01461 1.95567 A13 1.86331 0.00039 0.00049 0.00000 0.00050 1.86381 A14 1.86692 0.00611 0.01507 0.00000 0.01509 1.88201 A15 1.96008 -0.00192 -0.00275 0.00000 -0.00272 1.95736 A16 1.96325 -0.00102 -0.00223 0.00000 -0.00221 1.96104 A17 1.85124 0.00037 -0.00553 0.00000 -0.00554 1.84570 A18 1.85921 0.00004 0.00149 0.00000 0.00149 1.86069 A19 1.89836 0.00028 0.00254 0.00000 0.00256 1.90092 A20 1.95934 0.00040 -0.00019 0.00000 -0.00022 1.95912 A21 1.92952 -0.00007 0.00365 0.00000 0.00366 1.93318 A22 2.14587 -0.00190 0.00017 0.00000 0.00019 2.14607 A23 2.05799 0.00049 -0.00479 0.00000 -0.00480 2.05319 A24 2.07879 0.00139 0.00459 0.00000 0.00458 2.08337 A25 2.06133 -0.00499 0.00105 0.00000 0.00096 2.06229 A26 2.16978 -0.02287 -0.04141 0.00000 -0.04141 2.12837 A27 1.89520 -0.00667 -0.00640 0.00000 -0.00640 1.88880 A28 1.87562 0.00096 0.00210 0.00000 0.00210 1.87772 A29 2.15352 -0.02468 -0.02328 0.00000 -0.02294 2.13058 A30 2.08838 0.00724 -0.00357 0.00000 -0.00323 2.08515 A31 2.04112 0.01747 0.02487 0.00000 0.02522 2.06634 A32 2.21585 -0.02324 -0.01065 0.00000 -0.01065 2.20520 A33 1.81567 0.00241 0.00375 0.00000 0.00376 1.81943 A34 1.94035 0.00011 0.00211 0.00000 0.00211 1.94246 A35 1.95343 -0.00072 0.00261 0.00000 0.00262 1.95605 A36 1.90862 -0.00036 -0.00426 0.00000 -0.00426 1.90436 A37 1.92104 0.00041 -0.00054 0.00000 -0.00054 1.92051 A38 1.92187 -0.00163 -0.00352 0.00000 -0.00352 1.91835 A39 1.92614 0.00008 0.00583 0.00000 0.00584 1.93198 A40 1.92439 -0.00199 -0.00729 0.00000 -0.00729 1.91709 A41 1.93392 0.00085 -0.00711 0.00000 -0.00713 1.92679 A42 1.90667 0.00048 0.00296 0.00000 0.00295 1.90963 A43 1.83730 -0.00058 -0.00408 0.00000 -0.00407 1.83322 A44 1.93362 0.00125 0.01018 0.00000 0.01019 1.94381 A45 1.94761 0.00003 0.00311 0.00000 0.00311 1.95072 A46 1.94896 -0.00007 -0.00135 0.00000 -0.00134 1.94762 A47 1.88342 -0.00103 -0.00313 0.00000 -0.00314 1.88028 A48 1.81899 0.00042 0.00104 0.00000 0.00103 1.82002 A49 1.92062 0.00073 -0.00097 0.00000 -0.00097 1.91965 A50 1.94476 0.00000 0.00153 0.00000 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0.49843 0.00085 0.00049 0.00000 0.00050 0.49893 D180 3.12946 -0.00073 -0.00689 0.00000 -0.00687 3.12258 D181 0.04138 0.00056 0.00697 0.00000 0.00696 0.04834 D182 -1.09943 0.00013 0.00048 0.00000 0.00047 -1.09895 D183 1.01087 -0.00003 -0.00156 0.00000 -0.00156 1.00931 D184 3.09571 0.00005 -0.00129 0.00000 -0.00129 3.09443 D185 -2.62268 -0.00149 -0.01500 0.00000 -0.01500 -2.63767 D186 1.54376 0.00128 -0.00275 0.00000 -0.00275 1.54101 D187 -0.54867 0.00072 -0.00527 0.00000 -0.00527 -0.55394 D188 1.63492 -0.00191 -0.01587 0.00000 -0.01586 1.61906 D189 -0.48182 0.00086 -0.00362 0.00000 -0.00362 -0.48545 D190 -2.57425 0.00030 -0.00614 0.00000 -0.00614 -2.58039 D191 -0.55323 -0.00168 -0.01956 0.00000 -0.01956 -0.57278 D192 -2.66997 0.00109 -0.00731 0.00000 -0.00732 -2.67729 D193 1.52078 0.00053 -0.00983 0.00000 -0.00983 1.51095 D194 -0.61738 -0.00120 0.00158 0.00000 0.00158 -0.61580 D195 -2.67456 -0.00084 0.00615 0.00000 0.00613 -2.66842 D196 1.59187 0.00003 0.00013 0.00000 0.00014 1.59201 D197 2.40442 0.00015 0.00983 0.00000 0.00984 2.41426 D198 -0.73861 -0.00027 0.00252 0.00000 0.00251 -0.73610 D199 -1.80583 0.00038 0.00348 0.00000 0.00349 -1.80234 D200 1.33432 -0.00004 -0.00383 0.00000 -0.00384 1.33048 D201 0.18008 0.00086 0.01404 0.00000 0.01405 0.19413 D202 -2.96295 0.00044 0.00673 0.00000 0.00672 -2.95623 D203 1.56410 -0.00019 -0.00125 0.00000 -0.00125 1.56285 D204 -0.53322 0.00009 0.00532 0.00000 0.00532 -0.52790 D205 -2.60720 0.00000 -0.00073 0.00000 -0.00073 -2.60793 D206 -0.51835 0.00055 0.00257 0.00000 0.00257 -0.51577 D207 -2.61567 0.00082 0.00914 0.00000 0.00914 -2.60653 D208 1.59354 0.00073 0.00309 0.00000 0.00309 1.59663 D209 -2.61278 -0.00111 -0.01349 0.00000 -0.01349 -2.62627 D210 1.57309 -0.00084 -0.00693 0.00000 -0.00693 1.56616 D211 -0.50089 -0.00093 -0.01297 0.00000 -0.01298 -0.51387 D212 1.16386 0.00023 -0.00259 0.00000 -0.00258 1.16127 D213 -0.93959 0.00046 -0.00226 0.00000 -0.00226 -0.94185 D214 -2.96427 -0.00002 0.00085 0.00000 0.00084 -2.96342 D215 0.74491 -0.00126 0.01859 0.00000 0.01860 0.76351 D216 2.87844 -0.00169 0.01295 0.00000 0.01293 2.89137 D217 -1.37080 -0.00123 0.01324 0.00000 0.01325 -1.35755 D218 -0.53715 -0.00035 0.00097 0.00000 0.00097 -0.53619 D219 1.50794 -0.00028 0.00010 0.00000 0.00009 1.50804 D220 -2.76691 0.00049 0.00321 0.00000 0.00321 -2.76370 D221 1.55041 -0.00046 -0.00117 0.00000 -0.00117 1.54925 D222 -2.68767 -0.00040 -0.00204 0.00000 -0.00204 -2.68972 D223 -0.67934 0.00037 0.00107 0.00000 0.00107 -0.67827 D224 -2.61292 -0.00064 -0.00173 0.00000 -0.00173 -2.61465 D225 -0.56782 -0.00057 -0.00260 0.00000 -0.00261 -0.57043 D226 1.44051 0.00020 0.00051 0.00000 0.00051 1.44102 D227 -3.05244 0.00012 -0.00102 0.00000 -0.00103 -3.05346 D228 -0.92718 0.00032 0.00160 0.00000 0.00160 -0.92558 D229 1.18073 0.00001 -0.00527 0.00000 -0.00527 1.17546 D230 -1.02925 -0.00143 0.00227 0.00000 0.00226 -1.02698 D231 1.05649 0.00029 0.00221 0.00000 0.00221 1.05871 D232 -3.14113 0.00033 0.00852 0.00000 0.00853 -3.13259 D233 -3.06648 -0.00112 0.00850 0.00000 0.00849 -3.05799 D234 -0.98074 0.00060 0.00844 0.00000 0.00844 -0.97230 D235 1.10483 0.00064 0.01475 0.00000 0.01476 1.11958 D236 1.18099 -0.00118 0.00477 0.00000 0.00476 1.18575 D237 -3.01646 0.00055 0.00472 0.00000 0.00471 -3.01174 D238 -0.93089 0.00058 0.01103 0.00000 0.01103 -0.91986 D239 1.10071 0.00070 0.00617 0.00000 0.00617 1.10688 D240 -1.10321 0.00043 0.00648 0.00000 0.00649 -1.09673 D241 3.12329 0.00070 0.00331 0.00000 0.00331 3.12660 D242 0.00429 0.00014 0.00630 0.00000 0.00632 0.01062 D243 -3.13589 0.00056 0.01370 0.00000 0.01368 -3.12221 Item Value Threshold Converged? Maximum Force 0.024682 0.000450 NO RMS Force 0.003076 0.000300 NO Maximum Displacement 0.796902 0.001800 NO RMS Displacement 0.152565 0.001200 NO Predicted change in Energy=-5.780397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 07:30:59 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 -7.121339 -0.402628 1.333828 2 6 0 -6.006055 -0.084761 -0.758002 3 6 0 -6.895978 1.150199 -1.031217 4 6 0 -8.265962 1.045680 -0.348404 5 6 0 -8.203606 0.282418 0.943917 6 1 0 -7.079921 1.147092 -2.112782 7 1 0 -8.573084 2.077471 -0.137546 8 1 0 -9.053694 0.305393 1.616619 9 1 0 -6.370142 -0.924731 -1.360105 10 8 0 -5.974301 -0.507084 0.599047 11 8 0 -4.687225 0.141062 -1.204974 12 8 0 -6.287179 2.348777 -0.598074 13 1 0 -5.497920 2.509462 -1.154150 14 8 0 -9.153436 0.434114 -1.299394 15 1 0 -10.014621 0.321423 -0.866412 16 6 0 -7.090196 -1.090606 2.681670 17 8 0 -6.558180 -2.320440 2.846707 18 8 0 -7.601348 -0.552788 3.635731 19 6 0 -6.111427 -3.204998 1.800824 20 1 0 -6.013544 -4.173298 2.292014 21 1 0 -6.853915 -3.282247 1.002012 22 1 0 -5.154075 -2.898470 1.387927 23 6 0 -2.378123 -0.372882 -0.768102 24 6 0 -0.863850 1.451184 -0.878312 25 6 0 -1.820291 2.226333 0.076736 26 6 0 -3.283759 1.952328 -0.319809 27 6 0 -3.621974 0.435831 -0.299299 28 1 0 -1.792646 -0.715482 0.091760 29 1 0 -1.654344 3.295718 -0.061988 30 1 0 -3.923595 2.464713 0.397308 31 1 0 -3.898821 0.140076 0.710315 32 1 0 -0.446225 2.100865 -1.646415 33 8 0 -1.555937 0.443986 -1.608567 34 8 0 0.172460 0.902409 -0.095621 35 8 0 -1.601032 1.979534 1.456931 36 1 0 -1.441764 1.031309 1.581606 37 8 0 -3.572243 2.538431 -1.592227 38 1 0 -3.229644 1.930738 -2.270297 39 6 0 -2.812465 -1.649049 -1.485410 40 8 0 -2.532635 -1.648850 -2.792877 41 8 0 -3.352053 -2.556497 -0.891693 42 6 0 -2.945063 -2.829993 -3.504082 43 1 0 -2.639213 -2.673048 -4.537135 44 1 0 -2.459795 -3.716163 -3.089923 45 1 0 -4.027866 -2.955759 -3.439068 46 6 0 2.553427 0.892933 -0.498817 47 6 0 3.488294 -0.860737 0.778114 48 6 0 2.694090 -1.778504 -0.188290 49 6 0 1.252702 -1.268000 -0.361481 50 6 0 1.203862 0.238749 -0.821580 51 1 0 3.291479 0.551347 -1.234889 52 1 0 2.641323 -2.771077 0.271103 53 1 0 0.790505 -1.893071 -1.126272 54 1 0 1.000089 0.286266 -1.892052 55 1 0 3.406673 -1.215924 1.807310 56 8 0 2.965398 0.462080 0.807766 57 8 0 4.838840 -0.845319 0.380487 58 8 0 3.280768 -1.843449 -1.475947 59 1 0 4.123561 -2.317775 -1.372884 60 8 0 0.508547 -1.481709 0.831674 61 1 0 0.718009 -0.747628 1.432763 62 6 0 2.541063 2.416433 -0.573308 63 8 0 3.497759 2.961242 0.202096 64 8 0 1.811234 3.053062 -1.296961 65 6 0 3.569160 4.401679 0.168672 66 1 0 3.822222 4.747151 -0.835443 67 1 0 2.612559 4.833310 0.467425 68 1 0 4.349762 4.670753 0.877698 69 6 0 7.061310 -1.683324 0.836696 70 6 0 7.509499 0.369786 -0.370123 71 6 0 6.828662 1.276106 0.676838 72 6 0 6.265355 0.461918 1.859672 73 6 0 5.834000 -0.936839 1.403361 74 1 0 7.555620 -2.194741 1.667853 75 1 0 6.002306 1.805384 0.187477 76 1 0 7.083997 0.343353 2.575946 77 1 0 5.429766 -1.493851 2.253183 78 1 0 6.785072 0.038457 -1.118811 79 8 0 8.053746 -0.807485 0.288274 80 8 0 8.528407 0.999824 -1.044714 81 1 0 9.045104 1.489120 -0.377464 82 8 0 7.812449 2.199674 1.133673 83 1 0 7.410380 2.717502 1.849377 84 8 0 5.248596 1.167102 2.548073 85 1 0 4.498674 1.307068 1.935198 86 6 0 6.659148 -2.755818 -0.201839 87 8 0 7.462754 -2.795091 -1.271052 88 8 0 5.714149 -3.495089 -0.057069 89 1 0 8.149493 -2.106121 -1.122035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1248415 0.0225950 0.0215846 Leave Link 202 at Sat Mar 29 07:30:59 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 7734.7377121987 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 07:30:59 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.04D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 692 696 697 705 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 07:31:02 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 07:31:02 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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.008593 -0.005976 0.002856 Rot= 0.999999 -0.001000 0.000232 0.000221 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.017039 0.013812 -0.004756 Rot= 0.999997 0.002464 -0.000536 -0.000307 Ang= 0.29 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.24D-01 Max alpha theta= 7.854 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 07:31:06 2014, MaxMem= 1048576000 cpu: 28.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.95062209620 DIIS: error= 3.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95062209620 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 2.41D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.680 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=4.41D-03 OVMax= 3.21D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.43D-05 CP: 1.00D+00 E= -2856.95075900717 Delta-E= -0.000136910972 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95075900717 IErMin= 2 ErrMin= 3.84D-04 ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 2.41D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: 0.415D+00 0.585D+00 Coeff-En: 0.813D-01 0.919D+00 Coeff: 0.413D+00 0.587D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=2.32D-03 DE=-1.37D-04 OVMax= 3.10D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.64D-05 CP: 1.00D+00 8.66D-01 E= -2856.95082628664 Delta-E= -0.000067279472 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95082628664 IErMin= 3 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-05 BMatP= 1.47D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: 0.133D-02 0.388D+00 0.611D+00 Coeff-En: 0.000D+00 0.317D+00 0.683D+00 Coeff: 0.133D-02 0.388D+00 0.611D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=1.31D-03 DE=-6.73D-05 OVMax= 1.43D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 9.30D-01 6.07D-01 E= -2856.95086789974 Delta-E= -0.000041613095 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95086789974 IErMin= 4 ErrMin= 7.52D-05 ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 6.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-02 0.224D+00 0.373D+00 0.411D+00 Coeff: -0.880D-02 0.224D+00 0.373D+00 0.411D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=4.07D-04 DE=-4.16D-05 OVMax= 6.27D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.95074758551 Delta-E= 0.000120314222 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95074758551 IErMin= 1 ErrMin= 5.73D-05 ErrMax= 5.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-06 BMatP= 7.21D-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=2.14D-06 MaxDP=4.07D-04 DE= 1.20D-04 OVMax= 5.50D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 E= -2856.95075303278 Delta-E= -0.000005447264 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95075303278 IErMin= 1 ErrMin= 5.73D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 7.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D+00 0.785D+00 Coeff: 0.215D+00 0.785D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=5.47D-04 DE=-5.45D-06 OVMax= 9.67D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 1.00D+00 1.00D+00 E= -2856.95075123079 Delta-E= 0.000001801987 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95075303278 IErMin= 1 ErrMin= 5.73D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 1.55D-06 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: -0.695D-02 0.618D+00 0.389D+00 Coeff-En: 0.000D+00 0.664D+00 0.336D+00 Coeff: -0.347D-02 0.641D+00 0.363D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=3.30D-04 DE= 1.80D-06 OVMax= 5.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.00D+00 1.01D+00 4.44D-01 E= -2856.95075418766 Delta-E= -0.000002956871 Rises=F Damp=F DIIS: error= 9.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95075418766 IErMin= 4 ErrMin= 9.74D-06 ErrMax= 9.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-02 0.356D+00 0.186D+00 0.463D+00 Coeff: -0.572D-02 0.356D+00 0.186D+00 0.463D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=3.80D-05 DE=-2.96D-06 OVMax= 5.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.01D+00 3.94D-01 6.73D-01 E= -2856.95075421887 Delta-E= -0.000000031207 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95075421887 IErMin= 5 ErrMin= 7.53D-07 ErrMax= 7.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-10 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.107D+00 0.487D-01 0.229D+00 0.617D+00 Coeff: -0.202D-02 0.107D+00 0.487D-01 0.229D+00 0.617D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=4.52D-06 DE=-3.12D-08 OVMax= 6.46D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 1.01D+00 3.93D-01 6.96D-01 8.37D-01 E= -2856.95075421956 Delta-E= -0.000000000689 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95075421956 IErMin= 6 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 8.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-03 0.235D-01 0.842D-02 0.802D-01 0.343D+00 0.545D+00 Coeff: -0.546D-03 0.235D-01 0.842D-02 0.802D-01 0.343D+00 0.545D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=2.38D-06 DE=-6.89D-10 OVMax= 3.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.01D+00 3.94D-01 7.04D-01 8.74D-01 CP: 6.92D-01 E= -2856.95075421939 Delta-E= 0.000000000171 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.95075421956 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-04-0.185D-02-0.236D-02 0.166D-01 0.132D+00 0.374D+00 Coeff-Com: 0.482D+00 Coeff: -0.380D-04-0.185D-02-0.236D-02 0.166D-01 0.132D+00 0.374D+00 Coeff: 0.482D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.77D-09 MaxDP=1.05D-06 DE= 1.71D-10 OVMax= 1.12D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.55D-09 CP: 1.00D+00 1.01D+00 3.94D-01 7.08D-01 8.78D-01 CP: 7.49D-01 5.72D-01 E= -2856.95075421961 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95075421961 IErMin= 8 ErrMin= 2.40D-08 ErrMax= 2.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 3.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-04-0.317D-02-0.207D-02 0.175D-02 0.388D-01 0.151D+00 Coeff-Com: 0.259D+00 0.555D+00 Coeff: 0.272D-04-0.317D-02-0.207D-02 0.175D-02 0.388D-01 0.151D+00 Coeff: 0.259D+00 0.555D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.62D-09 MaxDP=1.80D-07 DE=-2.24D-10 OVMax= 1.96D-07 SCF Done: E(RB3LYP) = -2856.95075422 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0086 KE= 2.832497690354D+03 PE=-2.216222713599D+04 EE= 8.738040979214D+03 Leave Link 502 at Sat Mar 29 07:37:06 2014, MaxMem= 1048576000 cpu: 2866.4 (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 07:37:06 2014, MaxMem= 1048576000 cpu: 6.1 (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 07:37:06 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 07:38:59 2014, MaxMem= 1048576000 cpu: 894.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.08402475D+00 1.80092356D-01-7.78068915D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001420625 -0.002777849 -0.001036993 2 6 -0.002032421 0.000397677 -0.002547233 3 6 0.003587149 -0.000277222 0.001589748 4 6 0.000226330 -0.003082249 0.000274958 5 6 -0.000517164 0.000511672 0.000319882 6 1 0.000648921 0.002350551 -0.001579531 7 1 -0.001688028 0.001160802 -0.000681440 8 1 -0.000207859 0.000767834 0.000559056 9 1 -0.002697823 -0.001105089 0.000410408 10 8 0.003367412 -0.002317211 0.003902625 11 8 0.000797740 -0.001624316 -0.000886524 12 8 -0.000100059 -0.000060600 0.000197029 13 1 -0.000192756 -0.001047796 -0.000780166 14 8 0.000612684 0.000229973 0.000874894 15 1 0.000219090 -0.000525745 -0.000021061 16 6 -0.003203035 -0.002082496 -0.003273751 17 8 0.004246351 0.001055083 -0.000448564 18 8 -0.001296868 0.002042995 0.003057141 19 6 -0.004307524 0.003747498 0.000214054 20 1 0.000277922 -0.000792262 -0.000167754 21 1 -0.000611388 0.000907777 -0.001115637 22 1 0.002833513 0.002370680 -0.001728881 23 6 -0.002453404 0.000024766 -0.001688611 24 6 -0.000168188 -0.001290441 0.001803364 25 6 0.000008862 0.000106401 -0.000082678 26 6 0.000715933 -0.001106303 0.000456714 27 6 0.001174886 0.000483870 -0.000123531 28 1 0.000616434 0.000440679 0.000909769 29 1 0.001451566 0.001295167 0.000455231 30 1 -0.000991371 0.001132433 0.000480242 31 1 0.000330752 -0.001415870 0.000671091 32 1 0.000091946 0.001195876 -0.001095502 33 8 -0.000797429 -0.001383574 -0.000689412 34 8 -0.000512265 0.002840761 -0.000414221 35 8 -0.002673490 -0.001531431 -0.000382960 36 1 0.002143650 0.000641517 -0.000202447 37 8 -0.000663189 0.000150908 0.001217943 38 1 -0.000693973 -0.000090425 -0.000073695 39 6 0.001308823 0.003044225 0.001049059 40 8 0.000060250 -0.000280454 -0.000531525 41 8 -0.001420377 -0.002077652 0.001011442 42 6 -0.000216867 -0.000411255 0.000105610 43 1 0.000445081 0.000617456 -0.000614370 44 1 0.000469747 -0.000375537 0.000458164 45 1 -0.000694494 0.000244896 0.000182308 46 6 0.000418538 0.001882888 0.000914482 47 6 0.001708559 0.000096059 0.000168138 48 6 -0.000484239 0.000594290 -0.000636125 49 6 -0.000342672 0.000562197 -0.000438908 50 6 0.000618326 -0.002499815 0.000716598 51 1 0.000176082 -0.000150580 -0.001215746 52 1 0.000201127 -0.001651034 -0.000403492 53 1 -0.002195103 -0.000263671 -0.000393046 54 1 0.001283566 0.000451135 -0.001127900 55 1 -0.000738452 -0.000171343 0.001307289 56 8 0.000618643 0.000864810 0.000600825 57 8 -0.001120826 -0.001108641 -0.000645540 58 8 -0.000940810 -0.000049484 0.000341366 59 1 0.000457598 -0.000008968 0.000212923 60 8 0.003255910 -0.000240828 0.000946459 61 1 -0.001123766 0.000590297 -0.000595034 62 6 0.001548562 -0.002959256 0.003125040 63 8 -0.001181624 0.000089226 0.000252822 64 8 -0.001353215 0.001079253 -0.002501494 65 6 -0.000239289 0.000114265 -0.000168930 66 1 0.000184540 0.000019319 -0.000703498 67 1 -0.000661508 0.000134379 0.000214434 68 1 0.000731759 -0.000127326 0.000574773 69 6 -0.000581380 0.002012975 -0.001190804 70 6 0.000133268 0.002000340 -0.000883723 71 6 0.000787096 -0.001149839 0.001316959 72 6 -0.001636550 0.000317711 -0.000687746 73 6 -0.000302530 0.001733814 -0.000683007 74 1 0.000914840 -0.001297342 0.000397625 75 1 -0.000280549 0.000879248 -0.001035819 76 1 0.000715699 -0.000766751 0.001011559 77 1 -0.000186705 -0.001120698 0.000791797 78 1 -0.001837410 0.000045419 -0.000113655 79 8 0.000529469 -0.002113976 0.000746545 80 8 0.002215221 -0.002523816 0.001187062 81 1 -0.001737508 0.001787831 -0.000547878 82 8 -0.000376718 0.000368771 -0.000508469 83 1 0.000163549 -0.000319179 0.000046710 84 8 0.000614676 0.000395455 -0.000622902 85 1 0.000246527 -0.000532914 -0.000189039 86 6 0.002599958 0.002785955 0.001063128 87 8 0.000583564 0.000375916 0.000921045 88 8 -0.002567157 -0.002367864 -0.000685708 89 1 0.000265239 0.000136052 -0.000913362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004307524 RMS 0.001336833 Leave Link 716 at Sat Mar 29 07:38:59 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 0.021476581 RMS 0.001826816 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 = .18268D-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 --- 0.00313 0.00319 0.00330 0.00446 0.00463 Eigenvalues --- 0.00475 0.00510 0.00531 0.00623 0.00672 Eigenvalues --- 0.00964 0.00985 0.01016 0.01045 0.01063 Eigenvalues --- 0.01273 0.01290 0.01316 0.01328 0.01339 Eigenvalues --- 0.01352 0.01372 0.01402 0.01451 0.01453 Eigenvalues --- 0.01470 0.01487 0.01500 0.01511 0.01517 Eigenvalues --- 0.01517 0.01523 0.01537 0.01555 0.01585 Eigenvalues --- 0.01615 0.01793 0.01874 0.02161 0.02195 Eigenvalues --- 0.02207 0.02258 0.02298 0.02623 0.03030 Eigenvalues --- 0.03053 0.03174 0.03440 0.03621 0.03714 Eigenvalues --- 0.04283 0.04339 0.04466 0.04495 0.04529 Eigenvalues --- 0.04593 0.04641 0.04694 0.04755 0.04785 Eigenvalues --- 0.04841 0.04867 0.04936 0.04984 0.05096 Eigenvalues --- 0.05142 0.05166 0.05173 0.05436 0.05514 Eigenvalues --- 0.05573 0.05734 0.05892 0.05923 0.06077 Eigenvalues --- 0.06156 0.06351 0.06358 0.06493 0.06534 Eigenvalues --- 0.06592 0.06677 0.06743 0.06861 0.06930 Eigenvalues --- 0.06958 0.07131 0.07153 0.07260 0.07557 Eigenvalues --- 0.08035 0.08205 0.08296 0.08699 0.09242 Eigenvalues --- 0.09269 0.09674 0.09788 0.09992 0.10211 Eigenvalues --- 0.10237 0.10651 0.10679 0.10743 0.10775 Eigenvalues --- 0.11010 0.11147 0.12382 0.12479 0.12527 Eigenvalues --- 0.12640 0.14259 0.15246 0.15731 0.15932 Eigenvalues --- 0.15977 0.15979 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 0.16010 0.16053 0.16160 0.16242 Eigenvalues --- 0.16713 0.16951 0.17027 0.17346 0.17540 Eigenvalues --- 0.17833 0.18436 0.18828 0.19388 0.19573 Eigenvalues --- 0.19711 0.20032 0.20136 0.20294 0.20540 Eigenvalues --- 0.20797 0.21164 0.21470 0.23788 0.24194 Eigenvalues --- 0.24834 0.24980 0.24992 0.24995 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25876 0.26160 0.26181 0.26377 Eigenvalues --- 0.26570 0.26773 0.26994 0.27279 0.27548 Eigenvalues --- 0.27731 0.27799 0.27921 0.28170 0.28316 Eigenvalues --- 0.28458 0.28496 0.30265 0.30340 0.30411 Eigenvalues --- 0.30464 0.30579 0.30596 0.30625 0.30691 Eigenvalues --- 0.30773 0.30791 0.30830 0.30874 0.30880 Eigenvalues --- 0.30909 0.31092 0.31159 0.31206 0.31262 Eigenvalues --- 0.31440 0.31547 0.31620 0.31724 0.31791 Eigenvalues --- 0.31867 0.31934 0.31939 0.31949 0.31959 Eigenvalues --- 0.32081 0.32853 0.33535 0.33625 0.37170 Eigenvalues --- 0.37709 0.38256 0.38682 0.40695 0.40716 Eigenvalues --- 0.40746 0.40916 0.41091 0.41177 0.41260 Eigenvalues --- 0.41394 0.41628 0.41692 0.41802 0.42719 Eigenvalues --- 0.42939 0.43220 0.43361 0.43517 0.43546 Eigenvalues --- 0.43762 0.44199 0.44563 0.46948 0.47349 Eigenvalues --- 0.50563 0.51903 0.52488 0.52626 0.53035 Eigenvalues --- 0.53186 0.53352 0.53433 0.53458 0.53739 Eigenvalues --- 0.53754 0.53945 0.54134 0.54452 0.54592 Eigenvalues --- 0.60065 0.73550 0.86623 0.89929 0.90152 Eigenvalues --- 0.90452 RFO step: Lambda=-7.42461499D-03 EMin= 3.12710520D-03 Quartic linear search produced a step of -0.04780. Iteration 1 RMS(Cart)= 0.21628140 RMS(Int)= 0.00433962 Iteration 2 RMS(Cart)= 0.01568137 RMS(Int)= 0.00007843 Iteration 3 RMS(Cart)= 0.00005994 RMS(Int)= 0.00007606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007606 ITry= 1 IFail=0 DXMaxC= 9.61D-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 2.53013 -0.00060 -0.00003 0.00074 0.00081 2.53094 R2 2.58175 -0.00167 -0.00014 0.00381 0.00375 2.58550 R3 2.86027 -0.00642 -0.00006 -0.00875 -0.00881 2.85146 R4 2.92251 -0.00127 -0.00002 -0.00735 -0.00744 2.91507 R5 2.07064 0.00152 -0.00042 0.01876 0.01834 2.08898 R6 2.68643 -0.00055 -0.00014 0.00535 0.00518 2.69161 R7 2.66585 -0.00142 -0.00046 0.01230 0.01184 2.67768 R8 2.89937 0.00211 -0.00004 0.00539 0.00526 2.90463 R9 2.07322 0.00144 -0.00037 0.01645 0.01608 2.08930 R10 2.66903 -0.00125 0.00014 -0.00557 -0.00543 2.66360 R11 2.83871 -0.00044 0.00016 -0.00691 -0.00672 2.83199 R12 2.07300 0.00143 -0.00035 0.01595 0.01560 2.08860 R13 2.71622 -0.00095 0.00013 -0.00642 -0.00629 2.70992 R14 2.04903 0.00053 -0.00017 0.00704 0.00687 2.05590 R15 2.70032 0.00083 -0.00020 0.00726 0.00706 2.70738 R16 1.84959 0.00012 0.00004 -0.00205 -0.00202 1.84757 R17 1.83392 -0.00014 0.00005 -0.00182 -0.00178 1.83215 R18 2.55132 -0.00608 -0.00014 -0.00063 -0.00078 2.55054 R19 2.28396 0.00387 -0.00022 0.01148 0.01125 2.29521 R20 2.72272 -0.00236 0.00008 -0.00549 -0.00541 2.71731 R21 2.06011 0.00065 -0.00030 0.01255 0.01224 2.07235 R22 2.06608 0.00117 -0.00022 0.01031 0.01008 2.07616 R23 2.05361 0.00382 -0.00024 0.01512 0.01489 2.06849 R24 2.94031 -0.00250 0.00006 -0.00769 -0.00766 2.93265 R25 2.06968 0.00091 -0.00034 0.01445 0.01411 2.08379 R26 2.70544 0.00016 0.00004 -0.00156 -0.00147 2.70397 R27 2.88565 -0.00140 0.00011 -0.00779 -0.00767 2.87797 R28 2.94443 0.00037 0.00010 -0.00236 -0.00225 2.94218 R29 2.05839 0.00152 -0.00050 0.02141 0.02091 2.07930 R30 2.69026 0.00150 0.00004 0.00105 0.00108 2.69134 R31 2.66424 -0.00010 0.00002 -0.00049 -0.00047 2.66377 R32 2.91169 0.00066 -0.00001 0.00313 0.00315 2.91484 R33 2.06177 0.00143 -0.00040 0.01761 0.01721 2.07898 R34 2.68176 -0.00050 0.00012 -0.00484 -0.00472 2.67704 R35 2.93643 -0.00043 -0.00001 -0.00149 -0.00154 2.93488 R36 2.05814 0.00143 -0.00044 0.01946 0.01902 2.07716 R37 2.70289 -0.00072 0.00009 -0.00501 -0.00493 2.69797 R38 2.05575 0.00092 -0.00025 0.01088 0.01064 2.06639 R39 2.69328 0.00176 -0.00002 0.00402 0.00400 2.69727 R40 1.83220 -0.00030 0.00003 -0.00149 -0.00146 1.83074 R41 1.83843 -0.00013 0.00003 -0.00132 -0.00130 1.83713 R42 2.52671 0.00040 -0.00012 0.00492 0.00480 2.53151 R43 2.28892 0.00269 -0.00020 0.00962 0.00942 2.29834 R44 2.71950 -0.00012 0.00001 -0.00075 -0.00073 2.71877 R45 2.05744 0.00080 -0.00029 0.01210 0.01181 2.06925 R46 2.06345 0.00069 -0.00024 0.01016 0.00992 2.07336 R47 2.06362 0.00067 -0.00024 0.00996 0.00973 2.07334 R48 2.89903 -0.00025 0.00022 -0.00754 -0.00736 2.89166 R49 2.07285 0.00098 -0.00033 0.01397 0.01365 2.08650 R50 2.71392 0.00007 -0.00004 0.00192 0.00195 2.71587 R51 2.88253 -0.00168 0.00014 -0.00918 -0.00905 2.87349 R52 2.93181 0.00117 -0.00002 0.00377 0.00376 2.93557 R53 2.06323 0.00134 -0.00036 0.01597 0.01561 2.07884 R54 2.68856 0.00068 -0.00003 0.00366 0.00367 2.69223 R55 2.66064 -0.00049 -0.00003 0.00104 0.00101 2.66164 R56 2.90810 0.00025 -0.00002 -0.00002 -0.00004 2.90806 R57 2.06925 0.00132 -0.00034 0.01508 0.01474 2.08399 R58 2.67679 -0.00070 0.00006 -0.00315 -0.00310 2.67369 R59 2.97856 -0.00003 0.00005 -0.00212 -0.00215 2.97641 R60 2.06079 0.00136 -0.00040 0.01739 0.01699 2.07779 R61 2.68784 -0.00087 0.00013 -0.00589 -0.00576 2.68207 R62 2.06118 0.00089 -0.00032 0.01344 0.01312 2.07431 R63 2.70237 -0.00026 -0.00007 0.00254 0.00247 2.70484 R64 1.83791 0.00042 0.00001 0.00032 0.00033 1.83823 R65 1.83611 -0.00016 0.00003 -0.00138 -0.00134 1.83476 R66 2.54471 -0.00064 -0.00008 0.00229 0.00220 2.54691 R67 2.28463 0.00288 -0.00022 0.01037 0.01015 2.29478 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-0.50312 D212 1.16127 0.00044 -0.00006 0.01033 0.01021 1.17148 D213 -0.94185 0.00070 -0.00005 0.01604 0.01597 -0.92588 D214 -2.96342 0.00011 0.00002 0.00785 0.00785 -2.95557 D215 0.76351 -0.00164 0.00043 -0.06503 -0.06463 0.69888 D216 2.89137 -0.00158 0.00030 -0.05999 -0.05965 2.83172 D217 -1.35755 -0.00123 0.00030 -0.05909 -0.05881 -1.41636 D218 -0.53619 -0.00041 0.00002 -0.00537 -0.00533 -0.54151 D219 1.50804 -0.00041 0.00000 -0.00757 -0.00755 1.50049 D220 -2.76370 -0.00024 0.00007 -0.00887 -0.00878 -2.77248 D221 1.54925 -0.00024 -0.00003 -0.00313 -0.00316 1.54609 D222 -2.68972 -0.00024 -0.00005 -0.00534 -0.00538 -2.69510 D223 -0.67827 -0.00007 0.00002 -0.00664 -0.00662 -0.68489 D224 -2.61465 -0.00014 -0.00004 -0.00216 -0.00219 -2.61684 D225 -0.57043 -0.00014 -0.00006 -0.00436 -0.00441 -0.57484 D226 1.44102 0.00003 0.00001 -0.00566 -0.00564 1.43538 D227 -3.05346 0.00016 -0.00002 0.00748 0.00747 -3.04599 D228 -0.92558 -0.00006 0.00004 0.00440 0.00444 -0.92114 D229 1.17546 0.00041 -0.00012 0.01455 0.01441 1.18987 D230 -1.02698 -0.00066 0.00005 -0.01253 -0.01246 -1.03944 D231 1.05871 0.00029 0.00005 -0.00535 -0.00529 1.05341 D232 -3.13259 0.00010 0.00019 -0.01338 -0.01320 3.13739 D233 -3.05799 -0.00087 0.00020 -0.01723 -0.01701 -3.07501 D234 -0.97230 0.00008 0.00019 -0.01005 -0.00985 -0.98215 D235 1.11958 -0.00011 0.00034 -0.01808 -0.01776 1.10183 D236 1.18575 -0.00101 0.00011 -0.01422 -0.01409 1.17166 D237 -3.01174 -0.00007 0.00011 -0.00704 -0.00692 -3.01866 D238 -0.91986 -0.00026 0.00025 -0.01507 -0.01483 -0.93469 D239 1.10688 0.00010 0.00014 0.00504 0.00517 1.11205 D240 -1.09673 0.00019 0.00015 0.00258 0.00272 -1.09400 D241 3.12660 0.00025 0.00008 0.00806 0.00814 3.13474 D242 0.01062 -0.00032 0.00014 -0.01445 -0.01430 -0.00369 D243 -3.12221 -0.00031 0.00031 -0.01483 -0.01451 -3.13672 Item Value Threshold Converged? Maximum Force 0.021477 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.960692 0.001800 NO RMS Displacement 0.223735 0.001200 NO Predicted change in Energy=-4.723840D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 07:38:59 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 -7.354330 -0.180001 1.233032 2 6 0 -6.024026 -0.091890 -0.750027 3 6 0 -6.799342 1.166551 -1.191372 4 6 0 -8.244413 1.159928 -0.667640 5 6 0 -8.358568 0.511158 0.678445 6 1 0 -6.854406 1.117609 -2.294523 7 1 0 -8.550168 2.218836 -0.585269 8 1 0 -9.278134 0.625265 1.248521 9 1 0 -6.411487 -0.957519 -1.317973 10 8 0 -6.142430 -0.396920 0.636221 11 8 0 -4.656365 0.022588 -1.102450 12 8 0 -6.183237 2.356440 -0.753984 13 1 0 -5.324959 2.434822 -1.215611 14 8 0 -9.031126 0.485179 -1.658719 15 1 0 -9.936152 0.416997 -1.317738 16 6 0 -7.497255 -0.781641 2.609428 17 8 0 -6.934607 -1.972825 2.902970 18 8 0 -8.109725 -0.198422 3.481165 19 6 0 -6.351035 -2.856469 1.930201 20 1 0 -6.261499 -3.817386 2.451011 21 1 0 -7.009233 -2.973007 1.058281 22 1 0 -5.364837 -2.508209 1.607281 23 6 0 -2.365867 -0.512054 -0.611878 24 6 0 -0.858469 1.315864 -0.720055 25 6 0 -1.803631 2.058768 0.269295 26 6 0 -3.273661 1.798394 -0.118549 27 6 0 -3.616311 0.283970 -0.152424 28 1 0 -1.778730 -0.844620 0.260245 29 1 0 -1.629446 3.140686 0.172127 30 1 0 -3.913859 2.293127 0.625492 31 1 0 -3.913421 -0.044519 0.847343 32 1 0 -0.464730 1.993756 -1.492154 33 8 0 -1.549045 0.308513 -1.452641 34 8 0 0.202920 0.770690 0.030434 35 8 0 -1.569967 1.755229 1.633152 36 1 0 -1.362538 0.811993 1.709451 37 8 0 -3.572398 2.433406 -1.361871 38 1 0 -3.249333 1.846708 -2.066514 39 6 0 -2.775396 -1.790267 -1.331503 40 8 0 -2.476061 -1.790737 -2.637250 41 8 0 -3.314792 -2.715046 -0.754395 42 6 0 -2.862821 -2.973699 -3.358989 43 1 0 -2.533833 -2.800211 -4.388889 44 1 0 -2.371033 -3.857935 -2.934646 45 1 0 -3.950925 -3.106818 -3.313363 46 6 0 2.556395 0.818441 -0.423020 47 6 0 3.598880 -0.953697 0.742081 48 6 0 2.785310 -1.862933 -0.219463 49 6 0 1.324776 -1.385134 -0.301263 50 6 0 1.225879 0.127433 -0.729211 51 1 0 3.284894 0.541203 -1.205022 52 1 0 2.788508 -2.882265 0.201396 53 1 0 0.813990 -2.009476 -1.048413 54 1 0 1.002631 0.201094 -1.801417 55 1 0 3.571404 -1.349918 1.767958 56 8 0 3.035737 0.350610 0.848529 57 8 0 4.925315 -0.874381 0.275070 58 8 0 3.304126 -1.861582 -1.535766 59 1 0 4.167575 -2.307454 -1.492204 60 8 0 0.679331 -1.633538 0.938127 61 1 0 0.892341 -0.888634 1.523293 62 6 0 2.440225 2.334542 -0.433936 63 8 0 3.345747 2.924786 0.371121 64 8 0 1.660112 2.947381 -1.134285 65 6 0 3.307970 4.366052 0.393715 66 1 0 3.542671 4.766646 -0.600090 67 1 0 2.314680 4.712520 0.703139 68 1 0 4.068956 4.658916 1.124332 69 6 0 7.214298 -1.600927 0.604971 70 6 0 7.531743 0.524480 -0.493658 71 6 0 6.839143 1.341669 0.613195 72 6 0 6.351609 0.440131 1.766901 73 6 0 5.968892 -0.954194 1.251449 74 1 0 7.762456 -2.148497 1.388769 75 1 0 5.975218 1.861616 0.166202 76 1 0 7.201293 0.316674 2.458878 77 1 0 5.628329 -1.582508 2.089089 78 1 0 6.793229 0.191083 -1.239389 79 8 0 8.152887 -0.653700 0.090665 80 8 0 8.510356 1.228487 -1.157084 81 1 0 8.988741 1.751126 -0.487752 82 8 0 7.791122 2.287663 1.087538 83 1 0 7.388165 2.743833 1.842389 84 8 0 5.332189 1.065379 2.518786 85 1 0 4.561248 1.196971 1.932286 86 6 0 6.846672 -2.613955 -0.500274 87 8 0 7.629069 -2.547733 -1.588068 88 8 0 5.938143 -3.414103 -0.406026 89 1 0 8.290212 -1.834873 -1.434440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1298003 0.0221358 0.0211912 Leave Link 202 at Sat Mar 29 07:38:59 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 7725.4941818240 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 07:38:59 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 686 686 690 691 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 07:39:03 2014, MaxMem= 1048576000 cpu: 29.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 07:39:03 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom3d-213001/Gau-59529.chk" B after Tr= -0.007364 0.003528 -0.009310 Rot= 1.000000 -0.000114 -0.000487 0.000068 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= -2856.85215482135 Leave Link 401 at Sat Mar 29 07:39:09 2014, MaxMem= 1048576000 cpu: 52.3 (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= -2856.83924001898 DIIS: error= 4.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.83924001898 IErMin= 1 ErrMin= 4.78D-03 ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-02 BMatP= 6.43D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.377 Goal= None Shift= 0.000 GapD= 1.377 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.77D-04 MaxDP=2.88D-02 OVMax= 3.60D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.77D-04 CP: 9.99D-01 E= -2856.95102285318 Delta-E= -0.111782834199 Rises=F Damp=F DIIS: error= 6.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95102285318 IErMin= 2 ErrMin= 6.50D-04 ErrMax= 6.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 6.43D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.50D-03 Coeff-Com: -0.510D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.506D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.34D-05 MaxDP=7.83D-03 DE=-1.12D-01 OVMax= 1.19D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.64D-05 CP: 9.99D-01 1.07D+00 E= -2856.95061932197 Delta-E= 0.000403531205 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95102285318 IErMin= 2 ErrMin= 6.50D-04 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 2.35D-01 WtEn= 7.65D-01 Coeff-Com: -0.462D-01 0.652D+00 0.394D+00 Coeff-En: 0.000D+00 0.572D+00 0.428D+00 Coeff: -0.109D-01 0.591D+00 0.420D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.18D-05 MaxDP=6.69D-03 DE= 4.04D-04 OVMax= 1.04D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.90D-05 CP: 9.99D-01 1.08D+00 3.71D-01 E= -2856.95241190703 Delta-E= -0.001792585052 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95241190703 IErMin= 4 ErrMin= 3.53D-04 ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: -0.187D-01 0.224D+00 0.266D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.769D-01 0.923D+00 Coeff: -0.187D-01 0.223D+00 0.265D+00 0.531D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=2.05D-03 DE=-1.79D-03 OVMax= 3.39D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.05D-05 CP: 9.99D-01 1.09D+00 4.92D-01 6.49D-01 E= -2856.95258198477 Delta-E= -0.000170077745 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95258198477 IErMin= 5 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 2.40D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.548D-02 0.530D-01 0.116D+00 0.342D+00 0.494D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.253D-01 0.975D+00 Coeff: -0.547D-02 0.530D-01 0.116D+00 0.342D+00 0.495D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=6.49D-04 DE=-1.70D-04 OVMax= 7.81D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95272594196 Delta-E= -0.000143957192 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95272594196 IErMin= 1 ErrMin= 6.81D-05 ErrMax= 6.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-06 BMatP= 8.66D-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=5.40D-06 MaxDP=6.49D-04 DE=-1.44D-04 OVMax= 6.58D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 E= -2856.95272973345 Delta-E= -0.000003791492 Rises=F Damp=F DIIS: error= 6.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95272973345 IErMin= 1 ErrMin= 6.81D-05 ErrMax= 6.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-06 BMatP= 8.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D+00 0.590D+00 Coeff: 0.410D+00 0.590D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=4.87D-04 DE=-3.79D-06 OVMax= 8.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 9.86D-01 E= -2856.95273090941 Delta-E= -0.000001175960 Rises=F Damp=F DIIS: error= 6.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95273090941 IErMin= 3 ErrMin= 6.38D-05 ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-06 BMatP= 5.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-01 0.457D+00 0.526D+00 Coeff: 0.176D-01 0.457D+00 0.526D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=2.82D-04 DE=-1.18D-06 OVMax= 4.02D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.75D-07 CP: 1.00D+00 1.00D+00 5.32D-01 E= -2856.95273382552 Delta-E= -0.000002916106 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95273382552 IErMin= 4 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 3.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.276D+00 0.342D+00 0.387D+00 Coeff: -0.429D-02 0.276D+00 0.342D+00 0.387D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=5.87D-05 DE=-2.92D-06 OVMax= 1.05D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 1.00D+00 5.54D-01 4.52D-01 E= -2856.95273398602 Delta-E= -0.000000160497 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95273398602 IErMin= 5 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02 0.123D+00 0.155D+00 0.203D+00 0.522D+00 Coeff: -0.310D-02 0.123D+00 0.155D+00 0.203D+00 0.522D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.06D-08 MaxDP=1.06D-05 DE=-1.60D-07 OVMax= 1.49D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.25D-08 CP: 1.00D+00 1.00D+00 5.53D-01 4.60D-01 7.35D-01 E= -2856.95273398891 Delta-E= -0.000000002892 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95273398891 IErMin= 6 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 4.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.387D-01 0.487D-01 0.692D-01 0.258D+00 0.587D+00 Coeff: -0.117D-02 0.387D-01 0.487D-01 0.692D-01 0.258D+00 0.587D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=2.36D-06 DE=-2.89D-09 OVMax= 6.38D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.00D+00 5.52D-01 4.61D-01 7.68D-01 CP: 8.25D-01 E= -2856.95273398927 Delta-E= -0.000000000358 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95273398927 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-11 BMatP= 2.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03 0.326D-02 0.419D-02 0.888D-02 0.738D-01 0.376D+00 Coeff-Com: 0.534D+00 Coeff: -0.205D-03 0.326D-02 0.419D-02 0.888D-02 0.738D-01 0.376D+00 Coeff: 0.534D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.27D-06 DE=-3.58D-10 OVMax= 3.18D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.75D-09 CP: 1.00D+00 1.00D+00 5.53D-01 4.63D-01 7.80D-01 CP: 8.90D-01 6.64D-01 E= -2856.95273398951 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 6.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95273398951 IErMin= 8 ErrMin= 6.22D-08 ErrMax= 6.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-12 BMatP= 8.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-04-0.415D-02-0.519D-02-0.560D-02 0.277D-02 0.129D+00 Coeff-Com: 0.309D+00 0.574D+00 Coeff: 0.590D-04-0.415D-02-0.519D-02-0.560D-02 0.277D-02 0.129D+00 Coeff: 0.309D+00 0.574D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=3.83D-07 DE=-2.40D-10 OVMax= 6.43D-07 SCF Done: E(RB3LYP) = -2856.95273399 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0087 KE= 2.832239668532D+03 PE=-2.214322862322D+04 EE= 8.728542038872D+03 Leave Link 502 at Sat Mar 29 07:45:46 2014, MaxMem= 1048576000 cpu: 3161.5 (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 07:45:47 2014, MaxMem= 1048576000 cpu: 6.2 (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 07:45:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 07:47:33 2014, MaxMem= 1048576000 cpu: 849.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.33788707D+00 2.62397734D-01-7.36274992D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001279141 -0.003232563 -0.000413459 2 6 -0.002764560 -0.002298949 -0.003923833 3 6 0.001111646 0.003412986 -0.001968767 4 6 0.000251180 0.002932385 -0.001700842 5 6 -0.000827239 0.000705206 0.002287466 6 1 0.000294965 0.000659486 0.003284659 7 1 0.001190413 -0.003352897 -0.001140390 8 1 0.002170240 -0.000148120 -0.000204086 9 1 0.001353627 0.002955873 0.002959871 10 8 0.004572705 0.002781134 0.001098185 11 8 0.000075662 -0.004218222 0.000659247 12 8 -0.007471296 -0.002670863 0.002922348 13 1 0.003017927 0.001631802 0.000343139 14 8 -0.000404499 -0.000964316 -0.000723887 15 1 -0.000807288 -0.000735483 0.000088015 16 6 0.000036745 0.004177595 0.007360580 17 8 0.001993734 0.001354865 -0.001003232 18 8 0.000488443 -0.002858612 -0.006619587 19 6 -0.000685537 -0.002026393 -0.001398264 20 1 -0.000256128 0.002748753 -0.002310215 21 1 0.002337528 -0.000017360 0.001655543 22 1 -0.002457429 -0.001523955 0.000345496 23 6 0.000741729 -0.001067154 0.000369093 24 6 0.001516795 0.002760450 -0.004194123 25 6 0.000909137 0.005360406 -0.000545131 26 6 -0.002728374 0.003958971 0.007490476 27 6 -0.003685674 -0.001143291 0.002319997 28 1 -0.001820382 0.001335068 -0.002683800 29 1 -0.000195512 -0.004335549 0.000195175 30 1 0.002722076 -0.001860304 -0.003741327 31 1 -0.000578958 -0.000448714 -0.002673503 32 1 -0.002634757 -0.003758576 0.004215147 33 8 -0.001282771 -0.000076720 0.000611523 34 8 -0.002523086 -0.001211971 -0.000090150 35 8 -0.003316137 -0.001499310 0.001243258 36 1 0.002646659 0.000171805 0.000190454 37 8 0.005111529 0.000060681 -0.003617759 38 1 0.000419690 -0.000367681 -0.001102378 39 6 -0.003266900 -0.008505917 -0.000852271 40 8 0.000722173 0.002332344 0.001736109 41 8 0.001928510 0.006067701 -0.000050654 42 6 -0.000276220 -0.001136409 -0.001004677 43 1 -0.001237173 -0.001080299 0.003064921 44 1 -0.001578917 0.002053601 -0.001363454 45 1 0.002851103 -0.000077676 -0.000302918 46 6 0.004549748 -0.000840993 -0.002477838 47 6 0.000725168 -0.001452862 0.003308619 48 6 -0.000611344 -0.002984746 -0.001673134 49 6 -0.002048982 -0.001696460 -0.003048088 50 6 -0.000805233 -0.001575099 -0.003958329 51 1 -0.002362221 0.001654021 0.002300879 52 1 -0.000436693 0.003283062 -0.001329092 53 1 0.001278569 0.002838746 0.003307442 54 1 0.001451129 -0.001058059 0.003412342 55 1 0.000750620 0.001508217 -0.003840432 56 8 0.000170135 0.001837334 -0.000370511 57 8 -0.000973362 -0.000898884 0.001908589 58 8 0.000343519 -0.000003737 0.000162058 59 1 0.001273093 -0.000009682 -0.000307476 60 8 -0.000496450 0.001019388 0.001706460 61 1 -0.000940438 0.000745811 0.000300891 62 6 -0.000436413 0.006112686 0.001058439 63 8 -0.001736994 -0.003282420 -0.001222451 64 8 0.005219992 -0.002584920 0.001085394 65 6 0.000524026 0.002116977 0.000603223 66 1 -0.000742709 -0.000589241 0.002733466 67 1 0.002813765 -0.000593221 -0.000868369 68 1 -0.002593903 -0.000276272 -0.002475094 69 6 0.003165868 -0.002852558 0.000259027 70 6 0.000937805 0.000136715 -0.003531059 71 6 -0.000833417 0.000641516 -0.000818598 72 6 0.002095563 -0.000445861 0.001755591 73 6 -0.001016223 -0.001511214 0.002529257 74 1 -0.002410663 0.001111684 -0.002899737 75 1 0.001705408 -0.001417416 0.001366643 76 1 -0.002762408 0.000047707 -0.003119362 77 1 0.001471356 0.002052074 -0.002520105 78 1 0.002248024 0.001456906 0.002261883 79 8 -0.000682513 0.001003527 0.001579827 80 8 -0.000819406 -0.001677028 -0.001037460 81 1 -0.001550610 0.001038465 0.000686470 82 8 -0.000278270 0.000254694 -0.000205090 83 1 0.000126629 0.000527334 0.000813071 84 8 -0.000061245 0.000501321 0.000390752 85 1 -0.001335223 0.000112614 0.000190647 86 6 -0.003669933 -0.005075963 -0.003022626 87 8 -0.000070294 0.000988143 0.001990494 88 8 0.003790222 0.003945846 0.000576003 89 1 -0.001351932 -0.000951962 0.001625386 ------------------------------------------------------------------- Cartesian Forces: Max 0.008505917 RMS 0.002332904 Leave Link 716 at Sat Mar 29 07:47:33 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013833695 RMS 0.002023220 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 = .20232D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 7 DE= -1.98D-03 DEPred=-4.72D-03 R= 4.19D-01 Trust test= 4.19D-01 RLast= 5.11D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00315 0.00349 0.00401 0.00449 Eigenvalues --- 0.00465 0.00511 0.00531 0.00623 0.00656 Eigenvalues --- 0.00952 0.00990 0.01021 0.01039 0.01059 Eigenvalues --- 0.01265 0.01274 0.01290 0.01327 0.01344 Eigenvalues --- 0.01365 0.01381 0.01429 0.01448 0.01453 Eigenvalues --- 0.01459 0.01472 0.01492 0.01515 0.01517 Eigenvalues --- 0.01523 0.01527 0.01548 0.01577 0.01613 Eigenvalues --- 0.01695 0.01774 0.01917 0.02161 0.02207 Eigenvalues --- 0.02241 0.02269 0.02548 0.02801 0.03041 Eigenvalues --- 0.03077 0.03252 0.03440 0.03632 0.03719 Eigenvalues --- 0.04322 0.04353 0.04464 0.04474 0.04596 Eigenvalues --- 0.04614 0.04651 0.04728 0.04800 0.04836 Eigenvalues --- 0.04840 0.04888 0.04912 0.05036 0.05103 Eigenvalues --- 0.05146 0.05175 0.05201 0.05437 0.05483 Eigenvalues --- 0.05610 0.05778 0.05877 0.05986 0.06075 Eigenvalues --- 0.06178 0.06336 0.06445 0.06520 0.06556 Eigenvalues --- 0.06659 0.06712 0.06752 0.06882 0.06927 Eigenvalues --- 0.07019 0.07160 0.07184 0.07306 0.07589 Eigenvalues --- 0.07989 0.08195 0.08313 0.08626 0.09220 Eigenvalues --- 0.09256 0.09697 0.09939 0.10092 0.10251 Eigenvalues --- 0.10266 0.10681 0.10722 0.10735 0.10764 Eigenvalues --- 0.11033 0.11156 0.12419 0.12445 0.12535 Eigenvalues --- 0.12537 0.14948 0.15352 0.15810 0.15908 Eigenvalues --- 0.15972 0.15994 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 --- 0.16004 0.16029 0.16082 0.16177 0.16333 Eigenvalues --- 0.16873 0.16961 0.17025 0.17486 0.17683 Eigenvalues --- 0.17810 0.18489 0.19327 0.19434 0.19579 Eigenvalues --- 0.19967 0.20061 0.20188 0.20431 0.20728 Eigenvalues --- 0.21090 0.21443 0.22399 0.23773 0.24679 Eigenvalues --- 0.24917 0.24986 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25560 0.26013 0.26157 0.26237 0.26352 Eigenvalues --- 0.26524 0.26898 0.27064 0.27444 0.27722 Eigenvalues --- 0.27764 0.27850 0.27984 0.28255 0.28348 Eigenvalues --- 0.28493 0.30232 0.30324 0.30403 0.30410 Eigenvalues --- 0.30470 0.30591 0.30606 0.30640 0.30729 Eigenvalues --- 0.30775 0.30827 0.30861 0.30874 0.30902 Eigenvalues --- 0.31056 0.31091 0.31159 0.31206 0.31383 Eigenvalues --- 0.31462 0.31615 0.31681 0.31791 0.31807 Eigenvalues --- 0.31870 0.31935 0.31939 0.31949 0.31962 Eigenvalues --- 0.32082 0.32848 0.33535 0.33792 0.37578 Eigenvalues --- 0.37895 0.38345 0.38830 0.40577 0.40717 Eigenvalues --- 0.40745 0.40912 0.41064 0.41169 0.41225 Eigenvalues --- 0.41321 0.41541 0.41627 0.41848 0.42744 Eigenvalues --- 0.42942 0.43163 0.43374 0.43540 0.43561 Eigenvalues --- 0.44057 0.44255 0.44548 0.46490 0.47369 Eigenvalues --- 0.47447 0.48763 0.51983 0.52489 0.52747 Eigenvalues --- 0.53044 0.53353 0.53438 0.53680 0.53736 Eigenvalues --- 0.53755 0.53944 0.54134 0.54262 0.54452 Eigenvalues --- 0.54841 0.58945 0.87820 0.89940 0.90167 Eigenvalues --- 0.90469 RFO step: Lambda=-7.71729648D-03 EMin= 3.07573090D-03 Quartic linear search produced a step of -0.32125. Iteration 1 RMS(Cart)= 0.12519943 RMS(Int)= 0.00200961 Iteration 2 RMS(Cart)= 0.00585447 RMS(Int)= 0.00013575 Iteration 3 RMS(Cart)= 0.00000965 RMS(Int)= 0.00013569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013569 ITry= 1 IFail=0 DXMaxC= 6.25D-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 2.53094 -0.00129 -0.00026 -0.00035 -0.00030 2.53064 R2 2.58550 -0.00254 -0.00120 -0.00275 -0.00370 2.58181 R3 2.85146 -0.00267 0.00283 -0.01267 -0.00984 2.84162 R4 2.91507 0.00219 0.00239 -0.00861 -0.00654 2.90853 R5 2.08898 -0.00431 -0.00589 -0.00165 -0.00754 2.08144 R6 2.69161 -0.00178 -0.00166 -0.00102 -0.00271 2.68890 R7 2.67768 -0.00185 -0.00380 -0.00256 -0.00636 2.67132 R8 2.90463 -0.00086 -0.00169 0.00205 0.00013 2.90477 R9 2.08930 -0.00332 -0.00517 -0.00090 -0.00607 2.08323 R10 2.66360 -0.00181 0.00174 -0.00360 -0.00185 2.66174 R11 2.83199 0.00122 0.00216 0.00176 0.00400 2.83599 R12 2.08860 -0.00363 -0.00501 -0.00140 -0.00641 2.08219 R13 2.70992 0.00191 0.00202 0.00029 0.00231 2.71224 R14 2.05590 -0.00196 -0.00221 -0.00158 -0.00379 2.05212 R15 2.70738 -0.00233 -0.00227 -0.00062 -0.00289 2.70449 R16 1.84757 0.00262 0.00065 0.00183 0.00248 1.85005 R17 1.83215 0.00084 0.00057 0.00074 0.00131 1.83346 R18 2.55054 -0.00066 0.00025 -0.00520 -0.00495 2.54559 R19 2.29521 -0.00637 -0.00362 0.00060 -0.00302 2.29220 R20 2.71731 0.00123 0.00174 0.00001 0.00175 2.71906 R21 2.07235 -0.00353 -0.00393 -0.00317 -0.00710 2.06525 R22 2.07616 -0.00271 -0.00324 -0.00153 -0.00477 2.07140 R23 2.06849 -0.00280 -0.00478 0.00151 -0.00327 2.06522 R24 2.93265 -0.00181 0.00246 -0.00950 -0.00701 2.92564 R25 2.08379 -0.00349 -0.00453 -0.00301 -0.00754 2.07624 R26 2.70397 -0.00071 0.00047 -0.00065 -0.00018 2.70378 R27 2.87797 -0.00005 0.00247 -0.00466 -0.00220 2.87578 R28 2.94218 -0.00018 0.00072 0.00298 0.00369 2.94587 R29 2.07930 -0.00622 -0.00672 -0.00450 -0.01122 2.06808 R30 2.69134 0.00081 -0.00035 0.00613 0.00581 2.69715 R31 2.66377 -0.00043 0.00015 -0.00048 -0.00033 2.66345 R32 2.91484 -0.00087 -0.00101 0.00049 -0.00056 2.91428 R33 2.07898 -0.00431 -0.00553 -0.00248 -0.00801 2.07097 R34 2.67704 0.00155 0.00152 0.00110 0.00261 2.67966 R35 2.93488 0.00322 0.00050 0.00281 0.00331 2.93819 R36 2.07716 -0.00496 -0.00611 -0.00283 -0.00894 2.06822 R37 2.69797 0.00282 0.00158 0.00162 0.00320 2.70117 R38 2.06639 -0.00215 -0.00342 -0.00191 -0.00533 2.06106 R39 2.69727 0.00156 -0.00128 0.00612 0.00484 2.70211 R40 1.83074 0.00041 0.00047 -0.00018 0.00029 1.83103 R41 1.83713 0.00116 0.00042 0.00084 0.00126 1.83839 R42 2.53151 -0.00197 -0.00154 -0.00207 -0.00361 2.52790 R43 2.29834 -0.00549 -0.00303 -0.00030 -0.00333 2.29502 R44 2.71877 0.00007 0.00024 0.00033 0.00056 2.71933 R45 2.06925 -0.00343 -0.00379 -0.00320 -0.00699 2.06226 R46 2.07336 -0.00289 -0.00319 -0.00268 -0.00586 2.06750 R47 2.07334 -0.00283 -0.00312 -0.00265 -0.00578 2.06756 R48 2.89166 0.00615 0.00237 0.00872 0.01109 2.90276 R49 2.08650 -0.00360 -0.00438 -0.00301 -0.00740 2.07910 R50 2.71587 -0.00088 -0.00062 0.00048 -0.00015 2.71572 R51 2.87349 0.00067 0.00291 -0.00415 -0.00124 2.87224 R52 2.93557 -0.00050 -0.00121 0.00411 0.00291 2.93849 R53 2.07884 -0.00414 -0.00501 -0.00247 -0.00749 2.07136 R54 2.69223 0.00028 -0.00118 0.00561 0.00445 2.69669 R55 2.66164 -0.00246 -0.00032 -0.00289 -0.00321 2.65843 R56 2.90806 -0.00021 0.00001 -0.00195 -0.00196 2.90610 R57 2.08399 -0.00354 -0.00474 -0.00165 -0.00639 2.07760 R58 2.67369 0.00073 0.00100 -0.00077 0.00023 2.67392 R59 2.97641 -0.00280 0.00069 -0.00402 -0.00334 2.97308 R60 2.07779 -0.00445 -0.00546 -0.00286 -0.00832 2.06947 R61 2.68207 0.00210 0.00185 0.00065 0.00250 2.68457 R62 2.07431 -0.00370 -0.00422 -0.00336 -0.00758 2.06673 R63 2.70484 -0.00171 -0.00079 -0.00074 -0.00154 2.70331 R64 1.83823 0.00112 -0.00010 0.00201 0.00191 1.84014 R65 1.83476 0.00055 0.00043 0.00027 0.00070 1.83546 R66 2.54691 -0.00305 -0.00071 -0.00452 -0.00522 2.54169 R67 2.29478 -0.00528 -0.00326 0.00003 -0.00323 2.29155 R68 2.72487 0.00066 0.00040 0.00150 0.00190 2.72676 R69 2.07286 -0.00285 -0.00321 -0.00263 -0.00584 2.06702 R70 2.07217 -0.00298 -0.00326 -0.00283 -0.00610 2.06607 R71 2.06895 -0.00353 -0.00395 -0.00309 -0.00704 2.06190 R72 2.91975 0.00027 -0.00051 0.00318 0.00265 2.92240 R73 2.08269 -0.00381 -0.00496 -0.00212 -0.00708 2.07561 R74 2.70085 0.00155 0.00214 -0.00067 0.00146 2.70231 R75 2.91713 0.00018 0.00149 -0.00225 -0.00076 2.91637 R76 2.91080 0.00067 0.00167 -0.00198 -0.00031 2.91050 R77 2.08099 -0.00348 -0.00486 -0.00159 -0.00645 2.07454 R78 2.74847 0.00116 0.00006 0.00474 0.00482 2.75329 R79 2.60031 -0.00184 -0.00072 -0.00232 -0.00304 2.59727 R80 2.91624 -0.00045 -0.00043 0.00095 0.00052 2.91676 R81 2.08429 -0.00256 -0.00388 -0.00130 -0.00518 2.07911 R82 2.68991 0.00062 0.00071 0.00039 0.00110 2.69101 R83 2.90078 -0.00066 -0.00109 -0.00037 -0.00146 2.89932 R84 2.08388 -0.00409 -0.00518 -0.00256 -0.00774 2.07613 R85 2.66946 0.00159 0.00204 -0.00073 0.00131 2.67077 R86 2.08076 -0.00354 -0.00457 -0.00185 -0.00642 2.07434 R87 1.84189 0.00027 0.00050 -0.00036 0.00014 1.84202 R88 1.83242 0.00083 0.00055 0.00050 0.00106 1.83347 R89 1.84734 0.00095 0.00060 0.00081 0.00141 1.84875 R90 2.53521 -0.00376 -0.00210 -0.00220 -0.00430 2.53091 R91 2.29471 -0.00539 -0.00352 0.00066 -0.00286 2.29185 R92 1.86009 -0.00134 -0.00012 -0.00025 -0.00036 1.85973 A1 2.17166 0.00087 -0.00163 0.00370 0.00193 2.17359 A2 2.10883 0.00184 -0.00147 0.01079 0.00944 2.11827 A3 2.00267 -0.00271 0.00295 -0.01442 -0.01136 1.99132 A4 1.89195 -0.00114 0.00278 0.00177 0.00462 1.89657 A5 1.99477 -0.00064 0.00259 -0.01639 -0.01481 1.97996 A6 1.92629 0.01383 0.00209 0.01028 0.01263 1.93892 A7 1.87884 0.00129 0.00035 0.00397 0.00470 1.88354 A8 1.84813 -0.00466 -0.00485 0.01364 0.00858 1.85671 A9 1.91729 -0.00924 -0.00357 -0.01087 -0.01403 1.90326 A10 1.95145 -0.00055 0.00321 -0.02605 -0.02381 1.92763 A11 1.84875 -0.00093 -0.00201 0.00959 0.00799 1.85674 A12 1.96082 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-0.00019 0.00204 -0.00977 -0.00773 -3.07580 D86 -0.94061 -0.00010 0.00290 -0.01107 -0.00817 -0.94878 D87 1.07137 0.00020 0.00235 -0.00425 -0.00189 1.06948 D88 0.99506 0.00091 0.00179 0.02268 0.02451 1.01957 D89 3.09319 0.00089 -0.00092 0.03468 0.03378 3.12697 D90 -1.18787 0.00133 0.00191 0.03625 0.03815 -1.14972 D91 3.04764 0.00018 -0.00038 0.02330 0.02294 3.07058 D92 -1.13742 0.00015 -0.00309 0.03530 0.03221 -1.10521 D93 0.86471 0.00059 -0.00026 0.03687 0.03658 0.90129 D94 -1.22799 0.00035 -0.00111 0.03027 0.02919 -1.19879 D95 0.87014 0.00033 -0.00382 0.04227 0.03846 0.90860 D96 2.87227 0.00077 -0.00099 0.04384 0.04283 2.91510 D97 -0.67401 0.00177 -0.01842 0.09380 0.07541 -0.59860 D98 1.50664 0.00119 -0.01670 0.08257 0.06584 1.57248 D99 -2.75286 0.00153 -0.01943 0.09030 0.07087 -2.68199 D100 -2.63152 -0.00029 -0.01454 0.00249 -0.01202 -2.64355 D101 -0.57706 -0.00075 -0.01278 -0.00119 -0.01394 -0.59100 D102 1.51703 -0.00102 -0.01008 -0.00554 -0.01563 1.50140 D103 1.56349 -0.00037 -0.01151 -0.00922 -0.02070 1.54279 D104 -2.66523 -0.00084 -0.00976 -0.01289 -0.02262 -2.68785 D105 -0.57114 -0.00110 -0.00706 -0.01724 -0.02431 -0.59545 D106 -0.46348 -0.00311 -0.01370 -0.01532 -0.02899 -0.49247 D107 1.59098 -0.00357 -0.01194 -0.01899 -0.03091 1.56007 D108 -2.59812 -0.00384 -0.00924 -0.02335 -0.03260 -2.63071 D109 1.42184 0.00003 -0.00467 0.00523 0.00057 1.42241 D110 -0.76836 0.00045 -0.00401 0.02013 0.01611 -0.75225 D111 -2.83188 -0.00080 -0.00423 0.01046 0.00623 -2.82564 D112 2.12590 0.00330 0.00272 0.07469 0.07747 2.20338 D113 -2.08681 0.00348 0.00105 0.07066 0.07167 -2.01513 D114 0.02661 0.00068 -0.00554 0.06948 0.06392 0.09053 D115 -3.12748 0.00020 -0.00002 0.00148 0.00146 -3.12603 D116 0.02185 -0.00010 -0.00094 0.00299 0.00206 0.02391 D117 -3.13176 0.00002 -0.00050 0.00206 0.00156 -3.13020 D118 -1.04364 0.00012 -0.00005 0.00187 0.00181 -1.04183 D119 1.06538 -0.00008 -0.00108 0.00260 0.00152 1.06690 D120 -2.85384 -0.00267 -0.01456 0.02014 0.00557 -2.84828 D121 1.35317 0.00061 -0.01105 0.02952 0.01845 1.37163 D122 -0.75330 0.00057 -0.00833 0.02759 0.01926 -0.73404 D123 1.36330 -0.00277 -0.01332 0.02327 0.00995 1.37325 D124 -0.71287 0.00051 -0.00981 0.03265 0.02284 -0.69004 D125 -2.81935 0.00048 -0.00709 0.03073 0.02364 -2.79571 D126 -0.78618 -0.00210 -0.01410 0.01991 0.00580 -0.78038 D127 -2.86235 0.00118 -0.01059 0.02929 0.01869 -2.84366 D128 1.31436 0.00115 -0.00787 0.02737 0.01950 1.33385 D129 1.34090 -0.00167 0.00310 -0.00235 0.00067 1.34158 D130 -0.72098 -0.00058 0.00432 -0.00299 0.00129 -0.71968 D131 -2.77609 0.00335 0.01133 0.00139 0.01268 -2.76342 D132 2.65661 -0.00070 0.01471 -0.06093 -0.04624 2.61036 D133 -0.53919 -0.00182 0.01050 -0.08043 -0.06991 -0.60910 D134 -1.54482 0.00067 0.01717 -0.05861 -0.04146 -1.58628 D135 1.54257 -0.00045 0.01295 -0.07810 -0.06513 1.47744 D136 0.52890 -0.00111 0.01261 -0.06391 -0.05132 0.47758 D137 -2.66689 -0.00223 0.00839 -0.08340 -0.07499 -2.74188 D138 1.58751 -0.00015 0.00126 -0.00292 -0.00163 1.58587 D139 -0.46726 0.00040 0.00396 -0.00278 0.00119 -0.46607 D140 -2.60286 0.00071 0.00313 -0.00251 0.00062 -2.60224 D141 -0.44038 -0.00070 -0.00151 0.00041 -0.00103 -0.44141 D142 -2.49515 -0.00015 0.00119 0.00055 0.00179 -2.49336 D143 1.65244 0.00016 0.00036 0.00082 0.00122 1.65366 D144 -2.57050 -0.00026 -0.00281 0.00249 -0.00029 -2.57080 D145 1.65792 0.00029 -0.00011 0.00263 0.00253 1.66045 D146 -0.47768 0.00060 -0.00094 0.00290 0.00196 -0.47572 D147 -0.68586 0.00009 0.00309 -0.01553 -0.01243 -0.69828 D148 -2.77823 -0.00054 0.00078 -0.01334 -0.01254 -2.79077 D149 1.42933 -0.00026 0.00398 -0.01801 -0.01401 1.41532 D150 -2.40632 0.00020 0.00416 -0.00682 -0.00267 -2.40900 D151 -0.28094 0.00015 0.00316 -0.00438 -0.00122 -0.28216 D152 1.72756 -0.00030 0.00349 -0.00362 -0.00011 1.72745 D153 0.97168 0.00022 -0.00612 0.03354 0.02742 0.99910 D154 3.06717 0.00013 -0.00857 0.03917 0.03058 3.09775 D155 -1.20657 0.00102 -0.00962 0.04743 0.03784 -1.16873 D156 3.02207 -0.00014 -0.00809 0.03305 0.02496 3.04703 D157 -1.16562 -0.00024 -0.01054 0.03868 0.02812 -1.13750 D158 0.84382 0.00066 -0.01158 0.04694 0.03539 0.87921 D159 -1.17483 0.00038 -0.00695 0.03439 0.02746 -1.14737 D160 0.92066 0.00028 -0.00940 0.04002 0.03062 0.95128 D161 2.93010 0.00118 -0.01044 0.04828 0.03789 2.96799 D162 1.18548 -0.00043 0.00128 -0.01209 -0.01078 1.17470 D163 -2.97458 -0.00040 0.00365 -0.02001 -0.01641 -2.99099 D164 -0.91898 -0.00007 0.00215 -0.01483 -0.01267 -0.93166 D165 -2.43894 -0.00262 0.00849 -0.04744 -0.03896 -2.47790 D166 -0.37604 -0.00020 0.01182 -0.04854 -0.03669 -0.41273 D167 1.73003 -0.00030 0.01311 -0.04755 -0.03445 1.69558 D168 1.76786 -0.00218 0.01361 -0.05915 -0.04554 1.72231 D169 -2.45243 0.00024 0.01693 -0.06025 -0.04327 -2.49570 D170 -0.34636 0.00014 0.01822 -0.05926 -0.04103 -0.38739 D171 -0.28823 -0.00130 0.01582 -0.06268 -0.04686 -0.33509 D172 1.77467 0.00112 0.01915 -0.06377 -0.04458 1.73008 D173 -2.40245 0.00102 0.02044 -0.06278 -0.04235 -2.44479 D174 1.46117 0.00075 -0.00864 0.04124 0.03255 1.49372 D175 -0.71420 0.00004 -0.01438 0.05658 0.04225 -0.67195 D176 -2.80055 0.00102 -0.01242 0.05450 0.04209 -2.75846 D177 2.61129 0.00056 -0.00887 0.05233 0.04348 2.65477 D178 -1.58273 0.00137 -0.00895 0.05285 0.04388 -1.53885 D179 0.53282 0.00073 -0.01089 0.05251 0.04162 0.57444 D180 3.12472 -0.00045 -0.00069 -0.01304 -0.01379 3.11093 D181 0.03727 0.00067 0.00356 0.00678 0.01039 0.04766 D182 -1.09825 0.00018 -0.00022 0.00340 0.00317 -1.09508 D183 1.01221 -0.00001 -0.00093 0.00342 0.00249 1.01470 D184 3.09734 0.00002 -0.00094 0.00383 0.00290 3.10024 D185 -2.60905 -0.00008 -0.00920 0.02536 0.01616 -2.59289 D186 1.55852 0.00044 -0.00562 0.02356 0.01792 1.57644 D187 -0.53290 0.00034 -0.00676 0.02501 0.01825 -0.51465 D188 1.64634 0.00015 -0.00876 0.02249 0.01372 1.66006 D189 -0.46928 0.00067 -0.00519 0.02069 0.01549 -0.45380 D190 -2.56070 0.00057 -0.00633 0.02214 0.01581 -2.54488 D191 -0.53875 -0.00079 -0.01093 0.02311 0.01218 -0.52657 D192 -2.65437 -0.00026 -0.00736 0.02131 0.01394 -2.64043 D193 1.53740 -0.00036 -0.00849 0.02276 0.01427 1.55167 D194 -0.63203 -0.00077 0.00521 -0.02473 -0.01952 -0.65155 D195 -2.69182 -0.00027 0.00751 -0.02723 -0.01972 -2.71154 D196 1.58058 -0.00051 0.00367 -0.01824 -0.01455 1.56602 D197 2.41867 0.00037 -0.00142 0.02785 0.02641 2.44508 D198 -0.73164 0.00010 -0.00143 0.01436 0.01293 -0.71872 D199 -1.78825 -0.00001 -0.00453 0.02985 0.02532 -1.76293 D200 1.34463 -0.00028 -0.00454 0.01636 0.01183 1.35646 D201 0.19369 0.00098 0.00014 0.02570 0.02584 0.21953 D202 -2.95662 0.00072 0.00013 0.01221 0.01236 -2.94427 D203 1.55917 -0.00010 0.00119 -0.00578 -0.00460 1.55457 D204 -0.54075 0.00023 0.00413 -0.00961 -0.00549 -0.54624 D205 -2.61199 0.00006 0.00131 -0.00488 -0.00357 -2.61557 D206 -0.51704 0.00040 0.00041 0.00364 0.00404 -0.51300 D207 -2.61696 0.00073 0.00335 -0.00019 0.00315 -2.61381 D208 1.59499 0.00056 0.00053 0.00454 0.00507 1.60005 D209 -2.61514 -0.00082 -0.00357 -0.00173 -0.00530 -2.62044 D210 1.56812 -0.00048 -0.00063 -0.00556 -0.00619 1.56194 D211 -0.50312 -0.00065 -0.00345 -0.00082 -0.00427 -0.50739 D212 1.17148 0.00012 -0.00328 0.01269 0.00942 1.18091 D213 -0.92588 0.00017 -0.00513 0.02186 0.01671 -0.90917 D214 -2.95557 0.00000 -0.00252 0.01304 0.01051 -2.94506 D215 0.69888 -0.00086 0.02076 -0.08082 -0.06005 0.63883 D216 2.83172 -0.00114 0.01916 -0.08180 -0.06267 2.76905 D217 -1.41636 -0.00097 0.01889 -0.07893 -0.06002 -1.47638 D218 -0.54151 0.00023 0.00171 -0.00834 -0.00664 -0.54815 D219 1.50049 -0.00004 0.00242 -0.01485 -0.01244 1.48805 D220 -2.77248 0.00012 0.00282 -0.01380 -0.01099 -2.78347 D221 1.54609 0.00017 0.00102 -0.00704 -0.00602 1.54006 D222 -2.69510 -0.00009 0.00173 -0.01354 -0.01182 -2.70692 D223 -0.68489 0.00007 0.00213 -0.01250 -0.01037 -0.69526 D224 -2.61684 -0.00014 0.00070 -0.00799 -0.00729 -2.62413 D225 -0.57484 -0.00041 0.00142 -0.01450 -0.01309 -0.58793 D226 1.43538 -0.00025 0.00181 -0.01345 -0.01164 1.42373 D227 -3.04599 0.00007 -0.00240 0.01058 0.00819 -3.03781 D228 -0.92114 0.00041 -0.00143 0.01019 0.00876 -0.91238 D229 1.18987 -0.00016 -0.00463 0.01351 0.00888 1.19875 D230 -1.03944 0.00002 0.00400 -0.00997 -0.00599 -1.04543 D231 1.05341 -0.00007 0.00170 -0.00363 -0.00195 1.05146 D232 3.13739 0.00008 0.00424 -0.00734 -0.00311 3.13428 D233 -3.07501 0.00027 0.00547 -0.00647 -0.00101 -3.07602 D234 -0.98215 0.00018 0.00316 -0.00012 0.00302 -0.97912 D235 1.10183 0.00033 0.00570 -0.00383 0.00187 1.10370 D236 1.17166 0.00024 0.00453 -0.00631 -0.00178 1.16988 D237 -3.01866 0.00016 0.00222 0.00004 0.00225 -3.01641 D238 -0.93469 0.00030 0.00476 -0.00367 0.00109 -0.93359 D239 1.11205 0.00039 -0.00166 0.01566 0.01401 1.12606 D240 -1.09400 0.00006 -0.00088 0.01015 0.00928 -1.08473 D241 3.13474 0.00029 -0.00262 0.01491 0.01229 -3.13616 D242 -0.00369 0.00027 0.00460 -0.01044 -0.00587 -0.00956 D243 -3.13672 0.00054 0.00466 0.00281 0.00750 -3.12921 Item Value Threshold Converged? Maximum Force 0.013834 0.000450 NO RMS Force 0.002023 0.000300 NO Maximum Displacement 0.624609 0.001800 NO RMS Displacement 0.124991 0.001200 NO Predicted change in Energy=-5.680618D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 07:47:34 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 -7.266005 -0.211460 1.284059 2 6 0 -6.010256 -0.094828 -0.729482 3 6 0 -6.835430 1.135727 -1.146291 4 6 0 -8.277761 1.015476 -0.628596 5 6 0 -8.327514 0.394205 0.736604 6 1 0 -6.877972 1.123018 -2.247794 7 1 0 -8.675228 2.041755 -0.575291 8 1 0 -9.238482 0.458309 1.324210 9 1 0 -6.404989 -0.978527 -1.255275 10 8 0 -6.055794 -0.360151 0.667724 11 8 0 -4.661138 0.037866 -1.130168 12 8 0 -6.294818 2.338858 -0.652146 13 1 0 -5.424749 2.475098 -1.079780 14 8 0 -8.999168 0.242744 -1.599375 15 1 0 -9.891568 0.086468 -1.252195 16 6 0 -7.325059 -0.793514 2.669303 17 8 0 -6.696553 -1.961448 2.904894 18 8 0 -7.988227 -0.271763 3.540681 19 6 0 -6.160368 -2.786481 1.855059 20 1 0 -6.014318 -3.767390 2.314270 21 1 0 -6.868519 -2.878017 1.023399 22 1 0 -5.208090 -2.401474 1.481838 23 6 0 -2.365786 -0.433340 -0.631286 24 6 0 -0.878326 1.401131 -0.836215 25 6 0 -1.824272 2.168925 0.136314 26 6 0 -3.290454 1.884874 -0.248273 27 6 0 -3.620752 0.366186 -0.203878 28 1 0 -1.768118 -0.703327 0.250213 29 1 0 -1.657385 3.244511 0.008715 30 1 0 -3.940007 2.418537 0.452523 31 1 0 -3.907456 0.077611 0.808089 32 1 0 -0.505141 2.051042 -1.633724 33 8 0 -1.568267 0.355220 -1.519695 34 8 0 0.196322 0.900368 -0.074062 35 8 0 -1.588974 1.900398 1.508645 36 1 0 -1.313451 0.976499 1.605272 37 8 0 -3.565876 2.443046 -1.535036 38 1 0 -3.235514 1.813663 -2.199219 39 6 0 -2.768040 -1.758837 -1.261453 40 8 0 -2.474103 -1.841167 -2.563868 41 8 0 -3.295582 -2.640063 -0.613318 42 6 0 -2.857395 -3.072956 -3.201467 43 1 0 -2.535245 -2.970136 -4.239053 44 1 0 -2.361117 -3.921916 -2.721913 45 1 0 -3.941437 -3.208786 -3.142506 46 6 0 2.578374 0.871886 -0.456888 47 6 0 3.529658 -0.953192 0.701614 48 6 0 2.693036 -1.819684 -0.281859 49 6 0 1.255217 -1.280101 -0.362375 50 6 0 1.226853 0.229669 -0.803974 51 1 0 3.314736 0.577465 -1.219488 52 1 0 2.652432 -2.841006 0.123081 53 1 0 0.709676 -1.884083 -1.095091 54 1 0 1.039464 0.300985 -1.879102 55 1 0 3.477238 -1.359579 1.718259 56 8 0 3.010037 0.370678 0.818925 57 8 0 4.860997 -0.915580 0.248673 58 8 0 3.225350 -1.821340 -1.592892 59 1 0 4.076897 -2.291345 -1.546262 60 8 0 0.609420 -1.476848 0.887579 61 1 0 0.834040 -0.716821 1.449091 62 6 0 2.533501 2.391140 -0.451641 63 8 0 3.405311 2.922237 0.424096 64 8 0 1.851517 3.044483 -1.212252 65 6 0 3.447546 4.364197 0.456489 66 1 0 3.775895 4.755636 -0.510674 67 1 0 2.458508 4.765107 0.694012 68 1 0 4.165003 4.611854 1.240356 69 6 0 7.146086 -1.669289 0.583177 70 6 0 7.502178 0.499621 -0.416565 71 6 0 6.782914 1.272855 0.704546 72 6 0 6.269005 0.326823 1.810560 73 6 0 5.890396 -1.043537 1.233750 74 1 0 7.666411 -2.262781 1.347009 75 1 0 5.931921 1.809294 0.258989 76 1 0 7.104945 0.168647 2.505686 77 1 0 5.535200 -1.701885 2.037083 78 1 0 6.781823 0.193309 -1.186256 79 8 0 8.104275 -0.703588 0.142494 80 8 0 8.489233 1.233086 -1.030378 81 1 0 8.908467 1.771026 -0.333948 82 8 0 7.722389 2.201016 1.237211 83 1 0 7.306246 2.623789 2.004960 84 8 0 5.240718 0.926738 2.572248 85 1 0 4.474123 1.078467 1.983675 86 6 0 6.804120 -2.622115 -0.581674 87 8 0 7.643716 -2.515544 -1.619673 88 8 0 5.883148 -3.410930 -0.560489 89 1 0 8.302145 -1.821197 -1.389773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1296688 0.0224106 0.0214449 Leave Link 202 at Sat Mar 29 07:47:34 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7749.5934253824 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 07:47:34 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 684 685 685 699 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 07:47:38 2014, MaxMem= 1048576000 cpu: 29.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 07:47:38 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.004065 0.006251 -0.004677 Rot= 1.000000 -0.000721 -0.000586 -0.000042 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= -2856.85453670680 Leave Link 401 at Sat Mar 29 07:47:45 2014, MaxMem= 1048576000 cpu: 62.2 (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= -2856.89166802039 DIIS: error= 3.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89166802039 IErMin= 1 ErrMin= 3.10D-03 ErrMax= 3.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-02 BMatP= 3.63D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.350 Goal= None Shift= 0.000 GapD= 1.350 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.76D-04 MaxDP=2.94D-02 OVMax= 2.49D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.76D-04 CP: 9.99D-01 E= -2856.95576959336 Delta-E= -0.064101572973 Rises=F Damp=F DIIS: error= 5.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95576959336 IErMin= 2 ErrMin= 5.90D-04 ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-04 BMatP= 3.63D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03 Coeff-Com: -0.462D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.459D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.81D-05 MaxDP=9.29D-03 DE=-6.41D-02 OVMax= 1.02D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.41D-05 CP: 9.99D-01 1.06D+00 E= -2856.95532347333 Delta-E= 0.000446120033 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95576959336 IErMin= 2 ErrMin= 5.90D-04 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 8.15D-04 IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 Coeff-Com: -0.467D-01 0.667D+00 0.379D+00 Coeff-En: 0.000D+00 0.610D+00 0.390D+00 Coeff: -0.101D-01 0.622D+00 0.388D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.17D-05 MaxDP=7.65D-03 DE= 4.46D-04 OVMax= 1.06D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.48D-05 CP: 9.99D-01 1.08D+00 3.92D-01 E= -2856.95666226281 Delta-E= -0.001338789481 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95666226281 IErMin= 4 ErrMin= 4.08D-04 ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 8.15D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: -0.185D-01 0.210D+00 0.244D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.637D-01 0.936D+00 Coeff: -0.184D-01 0.209D+00 0.243D+00 0.566D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.96D-03 DE=-1.34D-03 OVMax= 3.11D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.75D-06 CP: 9.99D-01 1.08D+00 4.82D-01 6.41D-01 E= -2856.95676760909 Delta-E= -0.000105346277 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95676760909 IErMin= 5 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.625D-02 0.582D-01 0.109D+00 0.350D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.327D-01 0.967D+00 Coeff: -0.624D-02 0.582D-01 0.109D+00 0.349D+00 0.490D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=5.17D-04 DE=-1.05D-04 OVMax= 6.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95644182405 Delta-E= 0.000325785039 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95644182405 IErMin= 1 ErrMin= 6.15D-05 ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-06 BMatP= 7.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=5.17D-04 DE= 3.26D-04 OVMax= 3.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.95644780200 Delta-E= -0.000005977950 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95644780200 IErMin= 2 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 7.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D+00 0.744D+00 Coeff: 0.256D+00 0.744D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=2.95D-04 DE=-5.98D-06 OVMax= 4.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 9.99D-01 E= -2856.95644701893 Delta-E= 0.000000783069 Rises=F Damp=F DIIS: error= 4.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95644780200 IErMin= 2 ErrMin= 3.80D-05 ErrMax= 4.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-06 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02 0.551D+00 0.446D+00 Coeff: 0.263D-02 0.551D+00 0.446D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=1.78D-04 DE= 7.83D-07 OVMax= 2.82D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.75D-07 CP: 1.00D+00 1.01D+00 4.48D-01 E= -2856.95644927483 Delta-E= -0.000002255898 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95644927483 IErMin= 4 ErrMin= 6.88D-06 ErrMax= 6.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-02 0.336D+00 0.290D+00 0.379D+00 Coeff: -0.530D-02 0.336D+00 0.290D+00 0.379D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=3.44D-05 DE=-2.26D-06 OVMax= 4.40D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.01D+00 4.64D-01 4.85D-01 E= -2856.95644935163 Delta-E= -0.000000076801 Rises=F Damp=F DIIS: error= 9.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95644935163 IErMin= 5 ErrMin= 9.72D-07 ErrMax= 9.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.131D+00 0.115D+00 0.195D+00 0.561D+00 Coeff: -0.285D-02 0.131D+00 0.115D+00 0.195D+00 0.561D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.94D-08 MaxDP=5.32D-06 DE=-7.68D-08 OVMax= 9.65D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.29D-08 CP: 1.00D+00 1.01D+00 4.63D-01 5.02D-01 7.35D-01 E= -2856.95644935401 Delta-E= -0.000000002379 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95644935401 IErMin= 6 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-03 0.372D-01 0.332D-01 0.641D-01 0.271D+00 0.595D+00 Coeff: -0.964D-03 0.372D-01 0.332D-01 0.641D-01 0.271D+00 0.595D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.34D-06 DE=-2.38D-09 OVMax= 6.07D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 1.01D+00 4.64D-01 5.04D-01 7.79D-01 CP: 8.16D-01 E= -2856.95644935410 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95644935410 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-11 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.113D-02 0.124D-02 0.743D-02 0.763D-01 0.381D+00 Coeff-Com: 0.533D+00 Coeff: -0.132D-03 0.113D-02 0.124D-02 0.743D-02 0.763D-01 0.381D+00 Coeff: 0.533D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.20D-06 DE=-8.73D-11 OVMax= 3.22D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.15D-09 CP: 1.00D+00 1.01D+00 4.63D-01 5.07D-01 7.85D-01 CP: 8.76D-01 6.02D-01 E= -2856.95644935356 Delta-E= 0.000000000537 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.95644935410 IErMin= 8 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-12 BMatP= 5.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-04-0.373D-02-0.322D-02-0.320D-02 0.129D-01 0.159D+00 Coeff-Com: 0.327D+00 0.511D+00 Coeff: 0.355D-04-0.373D-02-0.322D-02-0.320D-02 0.129D-01 0.159D+00 Coeff: 0.327D+00 0.511D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=3.28D-07 DE= 5.37D-10 OVMax= 5.97D-07 SCF Done: E(RB3LYP) = -2856.95644935 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0087 KE= 2.832396527251D+03 PE=-2.219130119674D+04 EE= 8.752354794749D+03 Leave Link 502 at Sat Mar 29 07:54:06 2014, MaxMem= 1048576000 cpu: 3035.8 (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 07:54:07 2014, MaxMem= 1048576000 cpu: 6.1 (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 07:54:07 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 07:55:28 2014, MaxMem= 1048576000 cpu: 643.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.20909642D+00 1.69323469D-01-6.86069222D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473282 0.001035673 0.000818024 2 6 -0.000200400 0.000184319 -0.002093095 3 6 -0.000342534 -0.000794158 -0.001346892 4 6 -0.000223044 0.001667339 -0.000898449 5 6 0.000245870 0.001305347 0.000839833 6 1 0.000314057 0.000778053 0.001602883 7 1 0.000090757 -0.001489060 -0.000671165 8 1 0.000990203 0.000256289 0.000214127 9 1 0.000668751 0.001473093 0.000881757 10 8 0.000901441 0.004996882 -0.001108768 11 8 -0.000038716 -0.002450698 -0.000182774 12 8 0.000851656 -0.000128270 0.002159576 13 1 -0.001795836 0.000328324 -0.003820711 14 8 0.000663844 -0.000124317 -0.001010559 15 1 0.000289974 -0.000300106 0.000382857 16 6 -0.009579602 -0.001753813 -0.000811797 17 8 0.003247601 0.001105140 0.002931872 18 8 0.004900651 -0.001559783 -0.002001638 19 6 0.002074436 -0.002727783 -0.000836500 20 1 -0.000693469 0.000911935 -0.000072641 21 1 0.000644159 -0.000198362 0.000872576 22 1 -0.001648262 -0.002157119 0.001199279 23 6 0.000431639 -0.000042789 0.000914623 24 6 0.000263568 -0.000578759 -0.000461150 25 6 0.000765323 0.001781265 0.000205055 26 6 0.001107259 0.000788195 0.002162582 27 6 -0.001211247 -0.000120237 0.002005883 28 1 -0.000722894 0.000151079 -0.001121303 29 1 0.000324462 -0.001624809 -0.000076517 30 1 0.001555784 -0.001121233 -0.000589042 31 1 -0.000144969 0.000189644 -0.001067299 32 1 -0.000675907 -0.001158903 0.000846988 33 8 0.001350754 0.000466709 -0.000310583 34 8 -0.000144051 0.001392429 -0.001195074 35 8 -0.003198518 -0.001181251 0.001004405 36 1 0.002415006 0.000728415 -0.000542741 37 8 -0.001582351 0.001262623 0.000623947 38 1 -0.001087054 -0.000404241 -0.000000159 39 6 -0.000565667 -0.003122868 0.000115619 40 8 0.000206476 0.000437304 0.001169138 41 8 0.000428338 0.002471317 -0.000882990 42 6 0.000008178 -0.000438196 -0.000649852 43 1 -0.000466745 -0.000523056 0.000837744 44 1 -0.000513255 0.000541971 -0.000488681 45 1 0.000842837 -0.000067938 -0.000128463 46 6 0.000590766 -0.000259705 0.000248905 47 6 0.000253519 -0.001668137 0.001258609 48 6 -0.000143039 -0.000985776 -0.001517851 49 6 0.000214671 0.000107534 -0.001890666 50 6 -0.001052931 -0.002208580 -0.000507377 51 1 -0.001683708 0.000760833 0.000264408 52 1 -0.000133142 0.001319394 -0.000160715 53 1 -0.000127003 0.001415574 0.001381780 54 1 0.000927966 0.000020929 0.001025723 55 1 0.000486847 0.000664835 -0.001646440 56 8 0.000112868 -0.000155357 -0.000356383 57 8 -0.000776758 -0.001396628 0.000445877 58 8 0.000197953 -0.000174759 0.000504202 59 1 0.000909921 0.000407531 -0.000197047 60 8 -0.000149269 -0.000180417 0.001717928 61 1 -0.000214002 0.000188141 -0.000224463 62 6 0.000687351 0.003299601 -0.001397115 63 8 -0.001231754 -0.000427036 0.000352727 64 8 0.000835282 -0.002295383 0.001125868 65 6 0.000267777 0.000530438 0.000158713 66 1 -0.000341102 -0.000175839 0.000749706 67 1 0.000794715 -0.000232626 -0.000171340 68 1 -0.000755695 0.000035512 -0.000771017 69 6 0.000110394 -0.000458312 -0.000774934 70 6 -0.000322838 0.000101312 -0.001521725 71 6 -0.000888315 0.000093631 -0.000298742 72 6 0.001401442 0.000019206 0.000994541 73 6 -0.000334654 0.000157056 0.001215300 74 1 -0.000826235 0.000697409 -0.001079983 75 1 0.000543383 -0.000795408 0.000881911 76 1 -0.000921337 0.000218975 -0.001105860 77 1 0.000723619 0.000868794 -0.000759551 78 1 0.000805923 0.000310520 0.000824664 79 8 0.000651743 0.001390901 0.001312314 80 8 -0.000305017 -0.001895890 0.000108459 81 1 -0.000082802 0.001021215 0.000439320 82 8 -0.000318207 0.000196964 0.000198311 83 1 0.000195540 0.000250031 0.000258922 84 8 0.000238497 0.000071017 0.000474240 85 1 -0.000385486 0.000918894 -0.000077828 86 6 -0.001464800 -0.003005306 -0.001483000 87 8 -0.000724562 -0.000980210 -0.000238492 88 8 0.002008194 0.002317763 -0.000044995 89 1 -0.000997499 -0.000274238 0.000863175 ------------------------------------------------------------------- Cartesian Forces: Max 0.009579602 RMS 0.001307724 Leave Link 716 at Sat Mar 29 07:55:28 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 0.012622461 RMS 0.001407185 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 = .14072D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.72D-03 DEPred=-5.68D-03 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 4.2426D-01 1.6355D+00 Trust test= 6.54D-01 RLast= 5.45D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00316 0.00343 0.00461 0.00467 Eigenvalues --- 0.00481 0.00510 0.00531 0.00621 0.00653 Eigenvalues --- 0.00958 0.01000 0.01038 0.01054 0.01077 Eigenvalues --- 0.01194 0.01273 0.01290 0.01328 0.01354 Eigenvalues --- 0.01366 0.01381 0.01420 0.01450 0.01454 Eigenvalues --- 0.01469 0.01472 0.01500 0.01515 0.01518 Eigenvalues --- 0.01525 0.01527 0.01551 0.01580 0.01614 Eigenvalues --- 0.01767 0.01873 0.01989 0.02161 0.02206 Eigenvalues --- 0.02231 0.02269 0.02551 0.03009 0.03046 Eigenvalues --- 0.03092 0.03440 0.03653 0.03736 0.03936 Eigenvalues --- 0.04340 0.04439 0.04465 0.04536 0.04593 Eigenvalues --- 0.04627 0.04678 0.04732 0.04804 0.04844 Eigenvalues --- 0.04872 0.04908 0.04925 0.05037 0.05142 Eigenvalues --- 0.05187 0.05197 0.05411 0.05440 0.05546 Eigenvalues --- 0.05652 0.05878 0.05932 0.05991 0.06102 Eigenvalues --- 0.06230 0.06337 0.06533 0.06562 0.06598 Eigenvalues --- 0.06661 0.06730 0.06759 0.06841 0.06930 Eigenvalues --- 0.07044 0.07155 0.07162 0.07383 0.07516 Eigenvalues --- 0.08132 0.08219 0.08307 0.08755 0.09187 Eigenvalues --- 0.09244 0.09665 0.10035 0.10237 0.10252 Eigenvalues --- 0.10335 0.10620 0.10705 0.10711 0.10715 Eigenvalues --- 0.11021 0.11155 0.12192 0.12327 0.12363 Eigenvalues --- 0.12535 0.14164 0.15318 0.15557 0.15752 Eigenvalues --- 0.15936 0.15959 0.15995 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 0.16025 0.16129 0.16521 Eigenvalues --- 0.16827 0.16895 0.16981 0.17325 0.17741 Eigenvalues --- 0.17912 0.17976 0.19215 0.19440 0.19589 Eigenvalues --- 0.19884 0.20054 0.20219 0.20335 0.20769 Eigenvalues --- 0.20873 0.21310 0.21623 0.23731 0.24621 Eigenvalues --- 0.24844 0.24933 0.24977 0.24984 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25605 0.26024 0.26158 0.26311 0.26348 Eigenvalues --- 0.26524 0.26844 0.27005 0.27385 0.27523 Eigenvalues --- 0.27718 0.27784 0.27893 0.28074 0.28279 Eigenvalues --- 0.28491 0.29086 0.30268 0.30341 0.30410 Eigenvalues --- 0.30464 0.30572 0.30598 0.30629 0.30696 Eigenvalues --- 0.30777 0.30820 0.30844 0.30875 0.30900 Eigenvalues --- 0.30906 0.31091 0.31158 0.31206 0.31288 Eigenvalues --- 0.31442 0.31581 0.31628 0.31725 0.31791 Eigenvalues --- 0.31867 0.31934 0.31939 0.31949 0.31960 Eigenvalues --- 0.32127 0.32849 0.33535 0.33636 0.34390 Eigenvalues --- 0.37600 0.38241 0.38643 0.40609 0.40691 Eigenvalues --- 0.40721 0.40909 0.41064 0.41180 0.41256 Eigenvalues --- 0.41298 0.41547 0.41700 0.41796 0.42729 Eigenvalues --- 0.42939 0.43148 0.43334 0.43511 0.43551 Eigenvalues --- 0.43731 0.44191 0.44558 0.46641 0.47278 Eigenvalues --- 0.48224 0.49758 0.51859 0.52489 0.52662 Eigenvalues --- 0.53035 0.53337 0.53439 0.53493 0.53729 Eigenvalues --- 0.53756 0.53944 0.54122 0.54136 0.54456 Eigenvalues --- 0.55016 0.64930 0.86410 0.89930 0.90155 Eigenvalues --- 0.90479 RFO step: Lambda=-7.05950875D-03 EMin= 3.04948435D-03 Quartic linear search produced a step of -0.13600. Iteration 1 RMS(Cart)= 0.17465484 RMS(Int)= 0.00593752 Iteration 2 RMS(Cart)= 0.02126693 RMS(Int)= 0.00015087 Iteration 3 RMS(Cart)= 0.00021769 RMS(Int)= 0.00013273 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013273 ITry= 1 IFail=0 DXMaxC= 1.03D+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 2.53064 0.00030 0.00004 -0.00096 -0.00094 2.52970 R2 2.58181 0.00022 0.00050 -0.00574 -0.00523 2.57657 R3 2.84162 0.00370 0.00134 0.00323 0.00457 2.84618 R4 2.90853 0.00026 0.00089 0.00234 0.00323 2.91175 R5 2.08144 -0.00184 0.00103 -0.01781 -0.01679 2.06466 R6 2.68890 0.00034 0.00037 -0.00385 -0.00344 2.68545 R7 2.67132 -0.00283 0.00086 -0.01232 -0.01146 2.65986 R8 2.90477 -0.00144 -0.00002 -0.00416 -0.00417 2.90059 R9 2.08323 -0.00162 0.00083 -0.01477 -0.01395 2.06928 R10 2.66174 -0.00077 0.00025 -0.00292 -0.00267 2.65907 R11 2.83599 0.00133 -0.00054 0.00872 0.00814 2.84413 R12 2.08219 -0.00145 0.00087 -0.01500 -0.01413 2.06806 R13 2.71224 0.00017 -0.00031 0.00471 0.00440 2.71663 R14 2.05212 -0.00070 0.00051 -0.00733 -0.00681 2.04530 R15 2.70449 0.00047 0.00039 -0.00310 -0.00271 2.70179 R16 1.85005 0.00012 -0.00034 0.00451 0.00417 1.85422 R17 1.83346 -0.00008 -0.00018 0.00168 0.00150 1.83495 R18 2.54559 0.00507 0.00067 0.00200 0.00267 2.54826 R19 2.29220 -0.00479 0.00041 -0.01148 -0.01107 2.28112 R20 2.71906 0.00169 -0.00024 0.00578 0.00554 2.72459 R21 2.06525 -0.00094 0.00097 -0.01293 -0.01196 2.05329 R22 2.07140 -0.00106 0.00065 -0.01024 -0.00959 2.06180 R23 2.06522 -0.00261 0.00045 -0.01366 -0.01322 2.05200 R24 2.92564 -0.00018 0.00095 -0.00527 -0.00436 2.92128 R25 2.07624 -0.00133 0.00103 -0.01527 -0.01424 2.06200 R26 2.70378 0.00057 0.00003 0.00097 0.00101 2.70479 R27 2.87578 0.00064 0.00030 0.00316 0.00346 2.87924 R28 2.94587 0.00032 -0.00050 0.00397 0.00350 2.94937 R29 2.06808 -0.00154 0.00153 -0.02062 -0.01909 2.04899 R30 2.69715 -0.00038 -0.00079 0.00246 0.00167 2.69882 R31 2.66345 -0.00183 0.00004 -0.00467 -0.00462 2.65882 R32 2.91428 -0.00033 0.00008 -0.00129 -0.00119 2.91309 R33 2.07097 -0.00154 0.00109 -0.01687 -0.01578 2.05519 R34 2.67966 0.00040 -0.00036 0.00428 0.00392 2.68358 R35 2.93819 -0.00065 -0.00045 0.00460 0.00411 2.94231 R36 2.06822 -0.00185 0.00122 -0.01953 -0.01832 2.04990 R37 2.70117 0.00029 -0.00044 0.00625 0.00581 2.70698 R38 2.06106 -0.00100 0.00073 -0.01108 -0.01035 2.05071 R39 2.70211 -0.00107 -0.00066 0.00055 -0.00010 2.70201 R40 1.83103 -0.00006 -0.00004 0.00069 0.00065 1.83168 R41 1.83839 -0.00011 -0.00017 0.00170 0.00153 1.83991 R42 2.52790 -0.00070 0.00049 -0.00658 -0.00609 2.52181 R43 2.29502 -0.00245 0.00045 -0.00886 -0.00841 2.28661 R44 2.71933 0.00064 -0.00008 0.00236 0.00228 2.72162 R45 2.06226 -0.00098 0.00095 -0.01264 -0.01169 2.05057 R46 2.06750 -0.00087 0.00080 -0.01070 -0.00990 2.05760 R47 2.06756 -0.00083 0.00079 -0.01047 -0.00969 2.05788 R48 2.90276 -0.00037 -0.00151 0.01138 0.00985 2.91261 R49 2.07910 -0.00151 0.00101 -0.01533 -0.01432 2.06478 R50 2.71572 0.00004 0.00002 0.00028 0.00033 2.71604 R51 2.87224 0.00073 0.00017 0.00467 0.00484 2.87709 R52 2.93849 -0.00072 -0.00040 -0.00160 -0.00198 2.93651 R53 2.07136 -0.00180 0.00102 -0.01642 -0.01540 2.05596 R54 2.69669 0.00058 -0.00061 0.00407 0.00350 2.70019 R55 2.65843 -0.00177 0.00044 -0.00777 -0.00733 2.65110 R56 2.90610 -0.00018 0.00027 -0.00373 -0.00347 2.90263 R57 2.07760 -0.00128 0.00087 -0.01400 -0.01313 2.06447 R58 2.67392 0.00014 -0.00003 0.00158 0.00155 2.67548 R59 2.97308 -0.00156 0.00045 -0.00742 -0.00701 2.96606 R60 2.06947 -0.00164 0.00113 -0.01737 -0.01624 2.05324 R61 2.68457 0.00148 -0.00034 0.00667 0.00633 2.69090 R62 2.06673 -0.00117 0.00103 -0.01420 -0.01317 2.05356 R63 2.70331 -0.00065 0.00021 -0.00363 -0.00342 2.69989 R64 1.84014 0.00059 -0.00026 0.00248 0.00222 1.84237 R65 1.83546 -0.00003 -0.00009 0.00107 0.00098 1.83644 R66 2.54169 -0.00072 0.00071 -0.00713 -0.00642 2.53526 R67 2.29155 -0.00241 0.00044 -0.00887 -0.00843 2.28312 R68 2.72676 0.00016 -0.00026 0.00280 0.00254 2.72931 R69 2.06702 -0.00083 0.00079 -0.01059 -0.00979 2.05723 R70 2.06607 -0.00084 0.00083 -0.01091 -0.01008 2.05599 R71 2.06190 -0.00104 0.00096 -0.01300 -0.01205 2.04986 R72 2.92240 -0.00033 -0.00036 0.00005 -0.00032 2.92208 R73 2.07561 -0.00152 0.00096 -0.01565 -0.01468 2.06093 R74 2.70231 0.00085 -0.00020 0.00516 0.00496 2.70727 R75 2.91637 0.00215 0.00010 0.00849 0.00859 2.92496 R76 2.91050 0.00056 0.00004 0.00306 0.00311 2.91360 R77 2.07454 -0.00119 0.00088 -0.01398 -0.01310 2.06144 R78 2.75329 -0.00023 -0.00065 0.00438 0.00373 2.75702 R79 2.59727 -0.00099 0.00041 -0.00601 -0.00560 2.59167 R80 2.91676 -0.00092 -0.00007 -0.00265 -0.00272 2.91404 R81 2.07911 -0.00116 0.00070 -0.01181 -0.01111 2.06800 R82 2.69101 0.00038 -0.00015 0.00260 0.00245 2.69346 R83 2.89932 0.00082 0.00020 0.00001 0.00020 2.89952 R84 2.07613 -0.00143 0.00105 -0.01609 -0.01504 2.06109 R85 2.67077 0.00074 -0.00018 0.00466 0.00448 2.67525 R86 2.07434 -0.00131 0.00087 -0.01384 -0.01297 2.06137 R87 1.84202 0.00084 -0.00002 0.00220 0.00218 1.84420 R88 1.83347 0.00023 -0.00014 0.00187 0.00172 1.83520 R89 1.84875 0.00049 -0.00019 0.00279 0.00260 1.85136 R90 2.53091 -0.00166 0.00059 -0.00922 -0.00863 2.52228 R91 2.29185 -0.00303 0.00039 -0.00969 -0.00930 2.28255 R92 1.85973 -0.00066 0.00005 -0.00094 -0.00089 1.85883 A1 2.17359 -0.00239 -0.00026 -0.00708 -0.00747 2.16612 A2 2.11827 -0.00208 -0.00128 0.00271 0.00135 2.11962 A3 1.99132 0.00446 0.00154 0.00433 0.00579 1.99711 A4 1.89657 -0.00184 -0.00063 -0.00977 -0.01035 1.88622 A5 1.97996 0.00128 0.00201 -0.00062 0.00151 1.98147 A6 1.93892 0.00233 -0.00172 0.04176 0.04012 1.97904 A7 1.88354 0.00087 -0.00064 0.00676 0.00602 1.88956 A8 1.85671 0.00033 -0.00117 -0.00672 -0.00794 1.84877 A9 1.90326 -0.00304 0.00191 -0.03253 -0.03074 1.87253 A10 1.92763 -0.00159 0.00324 -0.01964 -0.01638 1.91126 A11 1.85674 0.00063 -0.00109 0.00454 0.00332 1.86006 A12 1.96291 0.00166 -0.00028 0.02038 0.02005 1.98296 A13 1.87487 0.00025 -0.00092 -0.00688 -0.00786 1.86701 A14 1.88474 0.00046 0.00001 0.00159 0.00172 1.88646 A15 1.95540 -0.00152 -0.00094 -0.00173 -0.00275 1.95265 A16 1.94966 0.00050 0.00142 -0.00228 -0.00088 1.94878 A17 1.85658 -0.00036 -0.00008 -0.00234 -0.00244 1.85414 A18 1.86080 -0.00048 -0.00052 -0.00205 -0.00252 1.85827 A19 1.90669 0.00010 -0.00041 0.00333 0.00296 1.90965 A20 1.95600 0.00002 -0.00007 0.00021 0.00010 1.95610 A21 1.93144 0.00018 -0.00034 0.00290 0.00255 1.93399 A22 2.13275 0.00129 0.00087 0.00054 0.00131 2.13406 A23 2.06059 -0.00110 0.00007 -0.00774 -0.00766 2.05294 A24 2.08933 -0.00017 -0.00093 0.00756 0.00664 2.09597 A25 2.03871 0.00069 0.00202 -0.00218 -0.00014 2.03858 A26 2.13160 -0.00257 0.00301 -0.03248 -0.02947 2.10213 A27 1.88255 -0.00347 -0.00026 -0.00639 -0.00665 1.87590 A28 1.88284 -0.00042 -0.00070 0.00196 0.00126 1.88410 A29 2.06962 0.01262 0.00507 0.01200 0.01550 2.08512 A30 2.11385 -0.00477 -0.00091 -0.01037 -0.01285 2.10100 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-0.00262 0.03198 0.02937 -0.70468 D123 1.37325 0.00089 -0.00135 0.02582 0.02448 1.39772 D124 -0.69004 0.00033 -0.00311 0.03377 0.03067 -0.65937 D125 -2.79571 0.00033 -0.00322 0.03570 0.03253 -2.76318 D126 -0.78038 0.00023 -0.00079 0.01581 0.01500 -0.76538 D127 -2.84366 -0.00034 -0.00254 0.02375 0.02119 -2.82247 D128 1.33385 -0.00033 -0.00265 0.02568 0.02305 1.35690 D129 1.34158 -0.00076 -0.00009 -0.01117 -0.01132 1.33026 D130 -0.71968 -0.00040 -0.00018 -0.00712 -0.00731 -0.72699 D131 -2.76342 -0.00114 -0.00172 0.00534 0.00358 -2.75984 D132 2.61036 -0.00049 0.00629 -0.04730 -0.04099 2.56937 D133 -0.60910 0.00027 0.00951 -0.03006 -0.02059 -0.62969 D134 -1.58628 -0.00117 0.00564 -0.04950 -0.04384 -1.63012 D135 1.47744 -0.00041 0.00886 -0.03225 -0.02344 1.45400 D136 0.47758 -0.00059 0.00698 -0.05699 -0.04995 0.42763 D137 -2.74188 0.00017 0.01020 -0.03974 -0.02955 -2.77143 D138 1.58587 0.00007 0.00022 0.00953 0.00978 1.59565 D139 -0.46607 0.00029 -0.00016 0.01590 0.01574 -0.45033 D140 -2.60224 0.00054 -0.00008 0.01532 0.01524 -2.58700 D141 -0.44141 -0.00017 0.00014 0.00208 0.00224 -0.43917 D142 -2.49336 0.00005 -0.00024 0.00845 0.00821 -2.48515 D143 1.65366 0.00030 -0.00017 0.00786 0.00770 1.66136 D144 -2.57080 -0.00046 0.00004 0.00234 0.00240 -2.56839 D145 1.66045 -0.00023 -0.00034 0.00871 0.00836 1.66881 D146 -0.47572 0.00002 -0.00027 0.00813 0.00786 -0.46786 D147 -0.69828 0.00034 0.00169 -0.01142 -0.00968 -0.70797 D148 -2.79077 -0.00029 0.00170 -0.01849 -0.01675 -2.80751 D149 1.41532 -0.00136 0.00190 -0.02137 -0.01946 1.39586 D150 -2.40900 0.00032 0.00036 0.01059 0.01091 -2.39808 D151 -0.28216 -0.00015 0.00017 0.00671 0.00689 -0.27527 D152 1.72745 0.00065 0.00002 0.01363 0.01366 1.74111 D153 0.99910 0.00032 -0.00373 0.02484 0.02105 1.02015 D154 3.09775 -0.00008 -0.00416 0.02095 0.01673 3.11448 D155 -1.16873 0.00016 -0.00515 0.03047 0.02530 -1.14343 D156 3.04703 0.00009 -0.00339 0.01704 0.01362 3.06065 D157 -1.13750 -0.00031 -0.00382 0.01315 0.00930 -1.12820 D158 0.87921 -0.00006 -0.00481 0.02267 0.01787 0.89708 D159 -1.14737 0.00074 -0.00373 0.02722 0.02348 -1.12389 D160 0.95128 0.00035 -0.00416 0.02333 0.01915 0.97044 D161 2.96799 0.00059 -0.00515 0.03285 0.02773 2.99572 D162 1.17470 -0.00064 0.00147 -0.02304 -0.02155 1.15315 D163 -2.99099 -0.00054 0.00223 -0.02705 -0.02487 -3.01585 D164 -0.93166 -0.00012 0.00172 -0.01947 -0.01773 -0.94939 D165 -2.47790 -0.00062 0.00530 -0.05084 -0.04552 -2.52343 D166 -0.41273 -0.00041 0.00499 -0.04119 -0.03622 -0.44895 D167 1.69558 -0.00045 0.00469 -0.03860 -0.03396 1.66162 D168 1.72231 -0.00061 0.00619 -0.05112 -0.04488 1.67743 D169 -2.49570 -0.00040 0.00588 -0.04146 -0.03558 -2.53128 D170 -0.38739 -0.00043 0.00558 -0.03888 -0.03332 -0.42071 D171 -0.33509 -0.00041 0.00637 -0.04897 -0.04257 -0.37766 D172 1.73008 -0.00020 0.00606 -0.03931 -0.03327 1.69681 D173 -2.44479 -0.00024 0.00576 -0.03673 -0.03101 -2.47581 D174 1.49372 0.00000 -0.00443 0.01969 0.01518 1.50889 D175 -0.67195 0.00012 -0.00575 0.02442 0.01875 -0.65320 D176 -2.75846 0.00048 -0.00572 0.02984 0.02412 -2.73434 D177 2.65477 -0.00150 -0.00591 -0.01594 -0.02184 2.63293 D178 -1.53885 -0.00079 -0.00597 -0.01265 -0.01864 -1.55749 D179 0.57444 -0.00019 -0.00566 -0.00778 -0.01343 0.56101 D180 3.11093 0.00040 0.00187 0.01047 0.01245 3.12338 D181 0.04766 -0.00022 -0.00141 -0.00580 -0.00732 0.04034 D182 -1.09508 0.00014 -0.00043 0.00465 0.00423 -1.09086 D183 1.01470 0.00000 -0.00034 0.00228 0.00193 1.01664 D184 3.10024 -0.00001 -0.00039 0.00264 0.00224 3.10248 D185 -2.59289 0.00090 -0.00220 0.01506 0.01285 -2.58004 D186 1.57644 -0.00034 -0.00244 0.01305 0.01062 1.58706 D187 -0.51465 -0.00016 -0.00248 0.01052 0.00805 -0.50659 D188 1.66006 0.00158 -0.00187 0.01939 0.01748 1.67754 D189 -0.45380 0.00034 -0.00211 0.01737 0.01525 -0.43854 D190 -2.54488 0.00052 -0.00215 0.01484 0.01269 -2.53220 D191 -0.52657 0.00012 -0.00166 0.00264 0.00098 -0.52560 D192 -2.64043 -0.00112 -0.00190 0.00063 -0.00125 -2.64168 D193 1.55167 -0.00094 -0.00194 -0.00190 -0.00382 1.54785 D194 -0.65155 -0.00011 0.00265 -0.01934 -0.01667 -0.66822 D195 -2.71154 0.00016 0.00268 -0.01042 -0.00770 -2.71923 D196 1.56602 -0.00062 0.00198 -0.01237 -0.01040 1.55563 D197 2.44508 0.00027 -0.00359 0.02229 0.01869 2.46377 D198 -0.71872 0.00040 -0.00176 0.02261 0.02084 -0.69788 D199 -1.76293 -0.00031 -0.00344 0.00997 0.00655 -1.75638 D200 1.35646 -0.00017 -0.00161 0.01030 0.00870 1.36516 D201 0.21953 0.00033 -0.00351 0.01783 0.01432 0.23385 D202 -2.94427 0.00047 -0.00168 0.01816 0.01647 -2.92780 D203 1.55457 -0.00007 0.00063 0.00012 0.00075 1.55531 D204 -0.54624 0.00016 0.00075 0.00408 0.00482 -0.54142 D205 -2.61557 -0.00005 0.00049 0.00136 0.00184 -2.61372 D206 -0.51300 -0.00002 -0.00055 0.00685 0.00630 -0.50669 D207 -2.61381 0.00021 -0.00043 0.01081 0.01038 -2.60342 D208 1.60005 0.00000 -0.00069 0.00809 0.00740 1.60746 D209 -2.62044 0.00007 0.00072 -0.00222 -0.00149 -2.62193 D210 1.56194 0.00030 0.00084 0.00175 0.00259 1.56453 D211 -0.50739 0.00009 0.00058 -0.00097 -0.00039 -0.50778 D212 1.18091 0.00007 -0.00128 0.00638 0.00511 1.18602 D213 -0.90917 -0.00008 -0.00227 0.00875 0.00648 -0.90269 D214 -2.94506 0.00020 -0.00143 0.00671 0.00529 -2.93977 D215 0.63883 -0.00039 0.00817 -0.04145 -0.03330 0.60553 D216 2.76905 -0.00022 0.00852 -0.04201 -0.03349 2.73557 D217 -1.47638 -0.00068 0.00816 -0.04245 -0.03428 -1.51066 D218 -0.54815 0.00048 0.00090 -0.00409 -0.00320 -0.55135 D219 1.48805 0.00005 0.00169 -0.01081 -0.00913 1.47892 D220 -2.78347 -0.00035 0.00149 -0.01253 -0.01104 -2.79451 D221 1.54006 0.00052 0.00082 -0.00276 -0.00195 1.53811 D222 -2.70692 0.00009 0.00161 -0.00948 -0.00788 -2.71479 D223 -0.69526 -0.00031 0.00141 -0.01119 -0.00979 -0.70504 D224 -2.62413 0.00027 0.00099 -0.00679 -0.00579 -2.62992 D225 -0.58793 -0.00016 0.00178 -0.01350 -0.01172 -0.59965 D226 1.42373 -0.00056 0.00158 -0.01522 -0.01363 1.41010 D227 -3.03781 0.00006 -0.00111 0.00540 0.00430 -3.03351 D228 -0.91238 0.00024 -0.00119 0.00803 0.00683 -0.90555 D229 1.19875 -0.00022 -0.00121 0.00052 -0.00069 1.19807 D230 -1.04543 0.00113 0.00081 0.00230 0.00309 -1.04234 D231 1.05146 -0.00033 0.00027 -0.00490 -0.00466 1.04680 D232 3.13428 -0.00011 0.00042 -0.00427 -0.00386 3.13042 D233 -3.07602 0.00112 0.00014 0.01006 0.01019 -3.06582 D234 -0.97912 -0.00034 -0.00041 0.00287 0.00244 -0.97668 D235 1.10370 -0.00012 -0.00025 0.00350 0.00324 1.10694 D236 1.16988 0.00086 0.00024 0.00728 0.00752 1.17740 D237 -3.01641 -0.00060 -0.00031 0.00008 -0.00023 -3.01665 D238 -0.93359 -0.00038 -0.00015 0.00071 0.00057 -0.93303 D239 1.12606 -0.00039 -0.00191 -0.00492 -0.00682 1.11924 D240 -1.08473 -0.00037 -0.00126 -0.01033 -0.01159 -1.09631 D241 -3.13616 -0.00048 -0.00167 -0.01040 -0.01207 3.13495 D242 -0.00956 0.00002 0.00080 0.00195 0.00276 -0.00680 D243 -3.12921 -0.00011 -0.00102 0.00192 0.00089 -3.12832 Item Value Threshold Converged? Maximum Force 0.012622 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 1.029464 0.001800 NO RMS Displacement 0.190838 0.001200 NO Predicted change in Energy=-4.581823D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 07:55:28 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 -7.234122 -0.133996 1.191332 2 6 0 -5.973541 -0.131444 -0.817842 3 6 0 -6.898745 0.962521 -1.384773 4 6 0 -8.327569 0.743569 -0.868515 5 6 0 -8.336761 0.302775 0.570509 6 1 0 -6.925241 0.817730 -2.469851 7 1 0 -8.835960 1.708673 -0.956608 8 1 0 -9.251247 0.352131 1.147325 9 1 0 -6.289552 -1.091318 -1.233156 10 8 0 -6.009194 -0.226093 0.599636 11 8 0 -4.626105 0.026793 -1.192733 12 8 0 -6.504853 2.268517 -1.039506 13 1 0 -5.676862 2.465452 -1.527796 14 8 0 -8.929487 -0.231832 -1.736227 15 1 0 -9.801023 -0.458301 -1.372896 16 6 0 -7.256149 -0.534128 2.643178 17 8 0 -6.509923 -1.579231 3.054654 18 8 0 -7.909588 0.094721 3.439857 19 6 0 -5.962376 -2.585119 2.178783 20 1 0 -5.748052 -3.429775 2.827795 21 1 0 -6.687960 -2.893686 1.424643 22 1 0 -5.050153 -2.256746 1.689762 23 6 0 -2.359045 -0.377946 -0.608362 24 6 0 -0.905032 1.483152 -0.778867 25 6 0 -1.879531 2.212774 0.197819 26 6 0 -3.332965 1.918626 -0.223311 27 6 0 -3.642257 0.392653 -0.222010 28 1 0 -1.783500 -0.625666 0.284957 29 1 0 -1.730684 3.285582 0.099268 30 1 0 -3.995031 2.421499 0.473464 31 1 0 -3.964841 0.082617 0.766649 32 1 0 -0.544239 2.145504 -1.557830 33 8 0 -1.561024 0.427316 -1.482078 34 8 0 0.173770 0.998449 -0.016722 35 8 0 -1.667095 1.909509 1.568787 36 1 0 -1.313247 1.010073 1.641684 37 8 0 -3.594085 2.506211 -1.503365 38 1 0 -3.262641 1.889609 -2.180065 39 6 0 -2.727476 -1.723739 -1.220356 40 8 0 -2.389288 -1.834557 -2.506513 41 8 0 -3.280585 -2.573758 -0.560285 42 6 0 -2.755052 -3.083727 -3.122967 43 1 0 -2.403411 -3.018114 -4.147429 44 1 0 -2.281920 -3.917869 -2.607301 45 1 0 -3.835425 -3.217774 -3.096382 46 6 0 2.576197 0.961801 -0.365050 47 6 0 3.496504 -0.944649 0.685322 48 6 0 2.634500 -1.743587 -0.331217 49 6 0 1.210297 -1.169118 -0.361931 50 6 0 1.215072 0.351123 -0.752319 51 1 0 3.304740 0.704428 -1.137601 52 1 0 2.576044 -2.774675 0.025056 53 1 0 0.637862 -1.726107 -1.098557 54 1 0 1.043153 0.456512 -1.820141 55 1 0 3.457341 -1.401213 1.672076 56 8 0 3.001531 0.381658 0.879242 57 8 0 4.815138 -0.913758 0.207421 58 8 0 3.161867 -1.690155 -1.644048 59 1 0 4.014658 -2.162292 -1.625660 60 8 0 0.578499 -1.383271 0.896101 61 1 0 0.820762 -0.637316 1.469910 62 6 0 2.563945 2.481746 -0.277942 63 8 0 3.403756 2.941362 0.661937 64 8 0 1.914968 3.179692 -1.020497 65 6 0 3.460027 4.379490 0.782710 66 1 0 3.826247 4.824333 -0.140939 67 1 0 2.471874 4.777173 1.004313 68 1 0 4.143817 4.576700 1.601366 69 6 0 7.067462 -1.768737 0.408222 70 6 0 7.485340 0.439352 -0.484789 71 6 0 6.834637 1.178497 0.701565 72 6 0 6.325167 0.197376 1.776620 73 6 0 5.870640 -1.125814 1.146668 74 1 0 7.580003 -2.424409 1.113061 75 1 0 5.990131 1.761831 0.321948 76 1 0 7.177601 -0.028636 2.418389 77 1 0 5.525286 -1.808318 1.924377 78 1 0 6.733977 0.200383 -1.238670 79 8 0 8.053886 -0.816801 -0.007952 80 8 0 8.472457 1.171319 -1.093643 81 1 0 8.910182 1.678839 -0.384261 82 8 0 7.825049 2.046523 1.246677 83 1 0 7.456993 2.442515 2.053427 84 8 0 5.356671 0.800295 2.614864 85 1 0 4.571576 1.026439 2.074228 86 6 0 6.627824 -2.648035 -0.787317 87 8 0 7.439670 -2.533623 -1.840560 88 8 0 5.664937 -3.376832 -0.761614 89 1 0 8.132566 -1.888164 -1.574383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1297123 0.0225900 0.0216448 Leave Link 202 at Sat Mar 29 07:55:28 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7759.5198439847 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 07:55:28 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.04D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 685 687 696 702 708 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 07:55:32 2014, MaxMem= 1048576000 cpu: 29.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 07:55:32 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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.007804 0.026070 -0.022508 Rot= 0.999998 0.000417 -0.000091 0.001819 Ang= 0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86140035590 Leave Link 401 at Sat Mar 29 07:55:39 2014, MaxMem= 1048576000 cpu: 52.4 (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= -2856.81401552406 DIIS: error= 6.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.81401552406 IErMin= 1 ErrMin= 6.16D-03 ErrMax= 6.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-02 BMatP= 7.39D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.358 Goal= None Shift= 0.000 GapD= 1.358 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.53D-04 MaxDP=3.75D-02 OVMax= 5.82D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.53D-04 CP: 9.98D-01 E= -2856.95219773655 Delta-E= -0.138182212482 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95219773655 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-03 BMatP= 7.39D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.319D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.316D-01 0.103D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=1.33D-02 DE=-1.38D-01 OVMax= 1.51D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.28D-04 CP: 9.98D-01 1.06D+00 E= -2856.95120626171 Delta-E= 0.000991474839 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95219773655 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-03 BMatP= 2.37D-03 IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 Coeff-Com: -0.485D-01 0.640D+00 0.408D+00 Coeff-En: 0.000D+00 0.590D+00 0.410D+00 Coeff: -0.892D-02 0.599D+00 0.410D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=1.03D-02 DE= 9.91D-04 OVMax= 1.38D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.40D-05 CP: 9.98D-01 1.08D+00 4.33D-01 E= -2856.95475189628 Delta-E= -0.003545634572 Rises=F Damp=F DIIS: error= 4.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95475189628 IErMin= 4 ErrMin= 4.81D-04 ErrMax= 4.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 2.37D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.81D-03 Coeff-Com: -0.208D-01 0.230D+00 0.227D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.207D-01 0.229D+00 0.226D+00 0.566D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=2.53D-03 DE=-3.55D-03 OVMax= 4.89D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.47D-05 CP: 9.98D-01 1.08D+00 4.91D-01 7.07D-01 E= -2856.95487441335 Delta-E= -0.000122517071 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95487441335 IErMin= 5 ErrMin= 3.01D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-05 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: -0.600D-02 0.497D-01 0.881D-01 0.400D+00 0.469D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.200D+00 0.800D+00 Coeff: -0.599D-02 0.496D-01 0.879D-01 0.399D+00 0.470D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=1.21D-03 DE=-1.23D-04 OVMax= 1.61D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.27D-06 CP: 9.98D-01 1.09D+00 4.97D-01 8.06D-01 6.14D-01 E= -2856.95491323577 Delta-E= -0.000038822423 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95491323577 IErMin= 6 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 5.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-03-0.187D-02 0.165D-01 0.124D+00 0.210D+00 0.653D+00 Coeff: -0.588D-03-0.187D-02 0.165D-01 0.124D+00 0.210D+00 0.653D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=2.17D-04 DE=-3.88D-05 OVMax= 2.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95479752004 Delta-E= 0.000115715737 Rises=F Damp=F DIIS: error= 6.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95479752004 IErMin= 1 ErrMin= 6.66D-05 ErrMax= 6.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-06 BMatP= 7.16D-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=2.15D-06 MaxDP=2.17D-04 DE= 1.16D-04 OVMax= 2.81D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -2856.95480325828 Delta-E= -0.000005738244 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95480325828 IErMin= 2 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 7.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D+00 0.816D+00 Coeff: 0.184D+00 0.816D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=3.26D-04 DE=-5.74D-06 OVMax= 4.11D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 1.00D+00 E= -2856.95480215853 Delta-E= 0.000001099752 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95480325828 IErMin= 2 ErrMin= 2.90D-05 ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.597D+00 0.404D+00 Coeff: -0.124D-02 0.597D+00 0.404D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=2.35D-04 DE= 1.10D-06 OVMax= 3.17D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.89D-07 CP: 1.00D+00 1.01D+00 4.11D-01 E= -2856.95480418725 Delta-E= -0.000002028719 Rises=F Damp=F DIIS: error= 9.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95480418725 IErMin= 4 ErrMin= 9.61D-06 ErrMax= 9.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-08 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.359D+00 0.258D+00 0.389D+00 Coeff: -0.576D-02 0.359D+00 0.258D+00 0.389D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=2.87D-05 DE=-2.03D-06 OVMax= 6.47D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.01D+00 4.21D-01 5.02D-01 E= -2856.95480423700 Delta-E= -0.000000049751 Rises=F Damp=F DIIS: error= 9.67D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95480423700 IErMin= 5 ErrMin= 9.67D-07 ErrMax= 9.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 6.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.158D+00 0.115D+00 0.205D+00 0.525D+00 Coeff: -0.294D-02 0.158D+00 0.115D+00 0.205D+00 0.525D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=6.33D-06 DE=-4.98D-08 OVMax= 9.66D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.75D-08 CP: 1.00D+00 1.01D+00 4.20D-01 5.09D-01 8.10D-01 E= -2856.95480423822 Delta-E= -0.000000001224 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95480423822 IErMin= 6 ErrMin= 2.78D-07 ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-03 0.210D-01 0.162D-01 0.396D-01 0.268D+00 0.656D+00 Coeff: -0.527D-03 0.210D-01 0.162D-01 0.396D-01 0.268D+00 0.656D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.86D-06 DE=-1.22D-09 OVMax= 3.03D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.01D+00 4.21D-01 5.17D-01 8.65D-01 CP: 8.04D-01 E= -2856.95480423823 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95480423823 IErMin= 7 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-04-0.304D-02-0.166D-02 0.377D-02 0.112D+00 0.403D+00 Coeff-Com: 0.486D+00 Coeff: -0.400D-04-0.304D-02-0.166D-02 0.377D-02 0.112D+00 0.403D+00 Coeff: 0.486D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.76D-09 MaxDP=9.31D-07 DE=-1.09D-11 OVMax= 1.34D-06 SCF Done: E(RB3LYP) = -2856.95480424 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0086 KE= 2.832679666288D+03 PE=-2.221178183055D+04 EE= 8.762627516044D+03 Leave Link 502 at Sat Mar 29 08:00:32 2014, MaxMem= 1048576000 cpu: 2339.0 (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 08:00:33 2014, MaxMem= 1048576000 cpu: 6.1 (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 08:00:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 08:02:14 2014, MaxMem= 1048576000 cpu: 805.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.23970817D+00-1.99402920D-01-4.94812293D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001514797 -0.001669280 -0.000402356 2 6 0.001625511 -0.000470464 0.001193302 3 6 0.001514355 -0.001927840 0.001623288 4 6 0.000166036 -0.002764991 0.002026437 5 6 0.000670567 0.000621674 -0.001799036 6 1 0.000621575 -0.000101520 -0.003166758 7 1 -0.002337762 0.002045128 -0.000829165 8 1 -0.001892211 0.000732081 0.000563010 9 1 -0.003322101 -0.003599632 -0.000386841 10 8 -0.005406223 -0.000961555 0.002468316 11 8 0.000132613 0.007541328 -0.003457010 12 8 0.005508145 0.001571194 -0.001805024 13 1 0.000334940 -0.000761602 0.006526228 14 8 0.000323047 0.000503703 -0.000074372 15 1 0.001042876 0.000115334 0.000323154 16 6 0.004723753 0.001492092 -0.005100209 17 8 0.001705037 -0.000961797 0.001893355 18 8 -0.003634640 -0.000689229 0.004416040 19 6 -0.003298853 0.002159651 0.000313541 20 1 0.000399033 -0.002410338 0.002211573 21 1 -0.002089796 0.000368727 -0.001879003 22 1 0.002617694 0.002177153 -0.001164112 23 6 -0.001169142 0.001038100 -0.001409265 24 6 -0.003421221 -0.004661392 0.004297109 25 6 0.000952006 -0.003665945 -0.000613163 26 6 -0.002563621 -0.002518666 -0.006238558 27 6 0.006030485 -0.001665159 -0.000392276 28 1 0.002086744 -0.000380321 0.002483304 29 1 0.001520656 0.003924031 -0.000558822 30 1 -0.003769276 0.002272127 0.002482529 31 1 0.001192866 0.000251453 0.001222233 32 1 0.001281104 0.003507509 -0.004097473 33 8 0.001456851 -0.000414790 -0.000492679 34 8 0.002307255 0.003730180 -0.000415636 35 8 -0.003273181 -0.001715996 -0.000076819 36 1 0.002220355 0.001321300 -0.000976497 37 8 -0.001691456 -0.000180669 -0.001390994 38 1 0.000387421 -0.000065879 0.001814504 39 6 0.002063318 0.008123644 0.000524317 40 8 0.000420421 -0.002810386 -0.001121739 41 8 -0.002082569 -0.005425353 0.000925314 42 6 0.000266221 0.000964991 0.000713128 43 1 0.001231154 0.000616851 -0.002978920 44 1 0.001390479 -0.001820401 0.001465125 45 1 -0.002704424 0.000115232 0.000209828 46 6 -0.002701693 0.000336750 0.003259289 47 6 -0.000869564 0.000593653 -0.002936505 48 6 0.000554921 0.002115131 -0.001002804 49 6 0.003049490 0.003183117 0.000745542 50 6 -0.000485238 -0.002349031 0.004187081 51 1 0.001074058 -0.001228374 -0.003301254 52 1 0.000037668 -0.003239561 0.000745890 53 1 -0.003412781 -0.001542042 -0.002160164 54 1 0.000647006 0.000947288 -0.003471342 55 1 -0.000291398 -0.000970403 0.003376181 56 8 0.001875851 -0.000774687 0.000451987 57 8 0.001365476 0.001691957 -0.000114662 58 8 -0.001730140 0.000357798 0.000408089 59 1 -0.000891617 -0.000116049 0.000828791 60 8 0.001788238 -0.001367839 0.000565104 61 1 0.000204736 -0.000495933 -0.000743549 62 6 -0.001258233 -0.005277739 0.002247474 63 8 0.001202441 0.002780928 0.001520694 64 8 -0.001987780 0.002744888 -0.003149511 65 6 -0.000430802 -0.001864216 -0.000779250 66 1 0.000899229 0.000723446 -0.002492449 67 1 -0.002703043 0.000668909 0.000571113 68 1 0.002204237 -0.000006039 0.002618229 69 6 -0.002283718 0.003225144 -0.000655766 70 6 -0.000614491 0.000525626 0.001815738 71 6 0.000794709 -0.001237691 0.001634457 72 6 -0.001813413 0.000787488 -0.001941557 73 6 -0.000458539 0.002131589 -0.002276481 74 1 0.002521086 -0.001987417 0.001912499 75 1 -0.002090264 0.001482595 -0.001029478 76 1 0.002528992 -0.000691194 0.002559133 77 1 -0.001198955 -0.001642226 0.002635734 78 1 -0.002697502 -0.000811483 -0.001830135 79 8 0.000722569 -0.001715172 -0.000724581 80 8 0.001706597 -0.000937752 0.001407017 81 1 0.000705153 0.000728611 -0.000567099 82 8 -0.000394125 -0.000045559 -0.000042199 83 1 0.000045685 -0.000381251 -0.000709902 84 8 -0.000609886 -0.000153373 -0.000899554 85 1 0.001093761 -0.000646659 -0.000214985 86 6 0.003753180 0.004784441 0.003105090 87 8 0.000277129 -0.001072294 -0.001392523 88 8 -0.003534471 -0.003829218 -0.001429250 89 1 0.001384201 0.001023561 -0.001599043 ------------------------------------------------------------------- Cartesian Forces: Max 0.008123644 RMS 0.002219492 Leave Link 716 at Sat Mar 29 08:02:14 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018645417 RMS 0.002410562 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 = .24106D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.65D-03 DEPred=-4.58D-03 R=-3.59D-01 Trust test=-3.59D-01 RLast= 4.74D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 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 -0.61214. Iteration 1 RMS(Cart)= 0.11366827 RMS(Int)= 0.00235806 Iteration 2 RMS(Cart)= 0.00633508 RMS(Int)= 0.00003541 Iteration 3 RMS(Cart)= 0.00002102 RMS(Int)= 0.00003440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003440 ITry= 1 IFail=0 DXMaxC= 6.26D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52970 0.00081 0.00058 0.00000 0.00057 2.53027 R2 2.57657 0.00159 0.00320 0.00000 0.00319 2.57977 R3 2.84618 0.00010 -0.00279 0.00000 -0.00279 2.84339 R4 2.91175 -0.00577 -0.00198 0.00000 -0.00197 2.90979 R5 2.06466 0.00427 0.01028 0.00000 0.01028 2.07493 R6 2.68545 0.00270 0.00211 0.00000 0.00210 2.68755 R7 2.65986 0.00451 0.00701 0.00000 0.00701 2.66688 R8 2.90059 0.00147 0.00256 0.00000 0.00256 2.90315 R9 2.06928 0.00314 0.00854 0.00000 0.00854 2.07782 R10 2.65907 0.00355 0.00164 0.00000 0.00164 2.66071 R11 2.84413 -0.00113 -0.00498 0.00000 -0.00498 2.83915 R12 2.06806 0.00296 0.00865 0.00000 0.00865 2.07671 R13 2.71663 -0.00115 -0.00269 0.00000 -0.00269 2.71394 R14 2.04530 0.00193 0.00417 0.00000 0.00417 2.04948 R15 2.70179 -0.00172 0.00166 0.00000 0.00166 2.70344 R16 1.85422 -0.00312 -0.00255 0.00000 -0.00255 1.85167 R17 1.83495 -0.00084 -0.00092 0.00000 -0.00092 1.83404 R18 2.54826 -0.00099 -0.00164 0.00000 -0.00164 2.54663 R19 2.28112 0.00452 0.00678 0.00000 0.00678 2.28790 R20 2.72459 -0.00220 -0.00339 0.00000 -0.00339 2.72121 R21 2.05329 0.00327 0.00732 0.00000 0.00732 2.06061 R22 2.06180 0.00258 0.00587 0.00000 0.00587 2.06768 R23 2.05200 0.00338 0.00809 0.00000 0.00809 2.06009 R24 2.92128 0.00132 0.00267 0.00000 0.00268 2.92395 R25 2.06200 0.00322 0.00872 0.00000 0.00872 2.07072 R26 2.70479 0.00078 -0.00062 0.00000 -0.00062 2.70417 R27 2.87924 0.00017 -0.00212 0.00000 -0.00212 2.87712 R28 2.94937 -0.00097 -0.00214 0.00000 -0.00215 2.94722 R29 2.04899 0.00551 0.01169 0.00000 0.01169 2.06068 R30 2.69882 -0.00127 -0.00102 0.00000 -0.00103 2.69779 R31 2.65882 0.00054 0.00283 0.00000 0.00283 2.66165 R32 2.91309 0.00081 0.00073 0.00000 0.00072 2.91381 R33 2.05519 0.00413 0.00966 0.00000 0.00966 2.06485 R34 2.68358 -0.00109 -0.00240 0.00000 -0.00240 2.68118 R35 2.94231 -0.00295 -0.00252 0.00000 -0.00251 2.93980 R36 2.04990 0.00495 0.01121 0.00000 0.01121 2.06111 R37 2.70698 -0.00024 -0.00356 0.00000 -0.00356 2.70342 R38 2.05071 0.00069 0.00634 0.00000 0.00634 2.05704 R39 2.70201 -0.00041 0.00006 0.00000 0.00006 2.70207 R40 1.83168 -0.00049 -0.00040 0.00000 -0.00040 1.83128 R41 1.83991 -0.00109 -0.00094 0.00000 -0.00094 1.83898 R42 2.52181 0.00204 0.00373 0.00000 0.00373 2.52554 R43 2.28661 0.00527 0.00515 0.00000 0.00515 2.29176 R44 2.72162 0.00031 -0.00140 0.00000 -0.00140 2.72022 R45 2.05057 0.00325 0.00715 0.00000 0.00715 2.05773 R46 2.05760 0.00269 0.00606 0.00000 0.00606 2.06366 R47 2.05788 0.00268 0.00593 0.00000 0.00593 2.06381 R48 2.91261 -0.00350 -0.00603 0.00000 -0.00603 2.90658 R49 2.06478 0.00334 0.00877 0.00000 0.00877 2.07355 R50 2.71604 0.00006 -0.00020 0.00000 -0.00021 2.71583 R51 2.87709 -0.00019 -0.00296 0.00000 -0.00296 2.87412 R52 2.93651 0.00153 0.00121 0.00000 0.00121 2.93772 R53 2.05596 0.00348 0.00943 0.00000 0.00943 2.06538 R54 2.70019 -0.00091 -0.00214 0.00000 -0.00215 2.69803 R55 2.65110 0.00129 0.00449 0.00000 0.00449 2.65559 R56 2.90263 -0.00014 0.00212 0.00000 0.00213 2.90476 R57 2.06447 0.00330 0.00804 0.00000 0.00804 2.07251 R58 2.67548 -0.00211 -0.00095 0.00000 -0.00095 2.67453 R59 2.96606 0.00074 0.00429 0.00000 0.00431 2.97037 R60 2.05324 0.00405 0.00994 0.00000 0.00994 2.06317 R61 2.69090 -0.00076 -0.00387 0.00000 -0.00387 2.68703 R62 2.05356 0.00340 0.00806 0.00000 0.00806 2.06162 R63 2.69989 -0.00022 0.00209 0.00000 0.00209 2.70198 R64 1.84237 -0.00071 -0.00136 0.00000 -0.00136 1.84100 R65 1.83644 -0.00077 -0.00060 0.00000 -0.00060 1.83584 R66 2.53526 0.00253 0.00393 0.00000 0.00393 2.53920 R67 2.28312 0.00459 0.00516 0.00000 0.00516 2.28828 R68 2.72931 -0.00049 -0.00156 0.00000 -0.00156 2.72775 R69 2.05723 0.00271 0.00600 0.00000 0.00600 2.06322 R70 2.05599 0.00281 0.00617 0.00000 0.00617 2.06216 R71 2.04986 0.00336 0.00737 0.00000 0.00737 2.05723 R72 2.92208 0.00147 0.00020 0.00000 0.00020 2.92228 R73 2.06093 0.00362 0.00899 0.00000 0.00899 2.06992 R74 2.70727 -0.00172 -0.00304 0.00000 -0.00303 2.70424 R75 2.92496 -0.00003 -0.00526 0.00000 -0.00526 2.91970 R76 2.91360 -0.00010 -0.00190 0.00000 -0.00190 2.91170 R77 2.06144 0.00330 0.00802 0.00000 0.00802 2.06946 R78 2.75702 -0.00022 -0.00228 0.00000 -0.00229 2.75473 R79 2.59167 0.00125 0.00343 0.00000 0.00343 2.59510 R80 2.91404 -0.00062 0.00167 0.00000 0.00167 2.91571 R81 2.06800 0.00276 0.00680 0.00000 0.00680 2.07480 R82 2.69346 -0.00079 -0.00150 0.00000 -0.00150 2.69196 R83 2.89952 -0.00098 -0.00012 0.00000 -0.00012 2.89940 R84 2.06109 0.00363 0.00921 0.00000 0.00921 2.07030 R85 2.67525 -0.00133 -0.00274 0.00000 -0.00274 2.67250 R86 2.06137 0.00329 0.00794 0.00000 0.00794 2.06931 R87 1.84420 0.00028 -0.00134 0.00000 -0.00134 1.84287 R88 1.83520 -0.00076 -0.00106 0.00000 -0.00106 1.83414 R89 1.85136 -0.00091 -0.00159 0.00000 -0.00159 1.84976 R90 2.52228 0.00337 0.00528 0.00000 0.00528 2.52756 R91 2.28255 0.00510 0.00569 0.00000 0.00569 2.28824 R92 1.85883 0.00121 0.00055 0.00000 0.00055 1.85938 A1 2.16612 -0.00027 0.00457 0.00000 0.00461 2.17073 A2 2.11962 0.00223 -0.00083 0.00000 -0.00081 2.11881 A3 1.99711 -0.00199 -0.00354 0.00000 -0.00353 1.99358 A4 1.88622 0.00589 0.00634 0.00000 0.00632 1.89254 A5 1.98147 -0.00298 -0.00092 0.00000 -0.00092 1.98055 A6 1.97904 -0.01865 -0.02456 0.00000 -0.02459 1.95445 A7 1.88956 -0.00304 -0.00368 0.00000 -0.00367 1.88589 A8 1.84877 0.00366 0.00486 0.00000 0.00488 1.85365 A9 1.87253 0.01588 0.01882 0.00000 0.01883 1.89136 A10 1.91126 0.00287 0.01003 0.00000 0.01006 1.92131 A11 1.86006 -0.00020 -0.00203 0.00000 -0.00202 1.85804 A12 1.98296 -0.00657 -0.01227 0.00000 -0.01226 1.97070 A13 1.86701 -0.00139 0.00481 0.00000 0.00481 1.87182 A14 1.88646 0.00313 -0.00105 0.00000 -0.00109 1.88536 A15 1.95265 0.00242 0.00169 0.00000 0.00171 1.95436 A16 1.94878 0.00027 0.00054 0.00000 0.00057 1.94935 A17 1.85414 0.00197 0.00149 0.00000 0.00149 1.85563 A18 1.85827 -0.00235 0.00154 0.00000 0.00152 1.85980 A19 1.90965 -0.00086 -0.00181 0.00000 -0.00183 1.90782 A20 1.95610 0.00113 -0.00006 0.00000 -0.00005 1.95605 A21 1.93399 -0.00013 -0.00156 0.00000 -0.00156 1.93244 A22 2.13406 -0.00121 -0.00080 0.00000 -0.00077 2.13329 A23 2.05294 0.00131 0.00469 0.00000 0.00468 2.05761 A24 2.09597 -0.00012 -0.00406 0.00000 -0.00407 2.09190 A25 2.03858 0.00067 0.00008 0.00000 0.00010 2.03868 A26 2.10213 0.01387 0.01804 0.00000 0.01804 2.12017 A27 1.87590 0.00374 0.00407 0.00000 0.00407 1.87997 A28 1.88410 -0.00087 -0.00077 0.00000 -0.00077 1.88333 A29 2.08512 -0.00409 -0.00949 0.00000 -0.00908 2.07604 A30 2.10100 0.00497 0.00786 0.00000 0.00827 2.10928 A31 2.09661 -0.00082 0.00033 0.00000 0.00074 2.09735 A32 2.17183 -0.00834 -0.01625 0.00000 -0.01625 2.15558 A33 1.82802 0.00026 0.00220 0.00000 0.00220 1.83022 A34 1.94405 -0.00111 -0.00258 0.00000 -0.00257 1.94148 A35 1.96237 -0.00167 -0.00645 0.00000 -0.00644 1.95592 A36 1.90095 0.00098 0.00389 0.00000 0.00389 1.90484 A37 1.91598 0.00099 0.00317 0.00000 0.00317 1.91916 A38 1.91020 0.00064 0.00021 0.00000 0.00022 1.91042 A39 1.92452 -0.00095 -0.00002 0.00000 -0.00001 1.92451 A40 1.91232 -0.00126 0.00241 0.00000 0.00244 1.91476 A41 1.91768 0.00328 0.00646 0.00000 0.00643 1.92411 A42 1.91069 0.00134 -0.00194 0.00000 -0.00196 1.90874 A43 1.82953 -0.00054 0.00388 0.00000 0.00390 1.83344 A44 1.96770 -0.00185 -0.01078 0.00000 -0.01080 1.95691 A45 1.95170 -0.00031 -0.00178 0.00000 -0.00179 1.94991 A46 1.94652 -0.00030 -0.00039 0.00000 -0.00037 1.94615 A47 1.87634 0.00054 -0.00032 0.00000 -0.00032 1.87602 A48 1.82422 -0.00007 0.00022 0.00000 0.00021 1.82443 A49 1.92246 -0.00031 0.00039 0.00000 0.00039 1.92285 A50 1.94359 0.00042 0.00194 0.00000 0.00193 1.94552 A51 1.90555 0.00124 0.00135 0.00000 0.00135 1.90690 A52 1.89545 0.00012 -0.00041 0.00000 -0.00042 1.89504 A53 1.99424 -0.00115 -0.00074 0.00000 -0.00073 1.99351 A54 1.86765 -0.00026 0.00256 0.00000 0.00256 1.87021 A55 1.94339 -0.00044 0.00013 0.00000 0.00012 1.94351 A56 1.85216 0.00051 -0.00280 0.00000 -0.00280 1.84936 A57 1.95420 -0.00052 0.00045 0.00000 0.00048 1.95468 A58 1.88758 0.00019 0.00209 0.00000 0.00208 1.88967 A59 1.91529 0.00153 -0.00127 0.00000 -0.00129 1.91400 A60 1.90982 0.00054 -0.00042 0.00000 -0.00044 1.90938 A61 1.94610 -0.00140 -0.00024 0.00000 -0.00024 1.94586 A62 1.84686 -0.00029 -0.00058 0.00000 -0.00058 1.84629 A63 1.84831 0.00663 0.01159 0.00000 0.01158 1.85989 A64 1.96809 -0.01183 -0.01775 0.00000 -0.01777 1.95032 A65 1.91867 0.00337 0.00511 0.00000 0.00516 1.92383 A66 1.90017 0.00226 0.00058 0.00000 0.00061 1.90078 A67 1.90925 -0.00178 0.00037 0.00000 0.00037 1.90962 A68 1.91752 0.00164 0.00062 0.00000 0.00061 1.91813 A69 1.95138 0.00191 0.00298 0.00000 0.00301 1.95439 A70 2.02159 -0.00263 0.00303 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2.46377 -0.00035 -0.01144 0.00000 -0.01144 2.45233 D198 -0.69788 -0.00054 -0.01276 0.00000 -0.01275 -0.71063 D199 -1.75638 0.00068 -0.00401 0.00000 -0.00401 -1.76039 D200 1.36516 0.00049 -0.00532 0.00000 -0.00533 1.35983 D201 0.23385 -0.00077 -0.00876 0.00000 -0.00876 0.22508 D202 -2.92780 -0.00097 -0.01008 0.00000 -0.01008 -2.93788 D203 1.55531 0.00011 -0.00046 0.00000 -0.00046 1.55486 D204 -0.54142 -0.00015 -0.00295 0.00000 -0.00295 -0.54437 D205 -2.61372 0.00000 -0.00113 0.00000 -0.00113 -2.61485 D206 -0.50669 -0.00016 -0.00386 0.00000 -0.00386 -0.51055 D207 -2.60342 -0.00041 -0.00636 0.00000 -0.00636 -2.60978 D208 1.60746 -0.00026 -0.00453 0.00000 -0.00453 1.60292 D209 -2.62193 0.00100 0.00091 0.00000 0.00091 -2.62102 D210 1.56453 0.00075 -0.00159 0.00000 -0.00159 1.56294 D211 -0.50778 0.00090 0.00024 0.00000 0.00024 -0.50754 D212 1.18602 0.00032 -0.00313 0.00000 -0.00313 1.18288 D213 -0.90269 0.00039 -0.00397 0.00000 -0.00397 -0.90665 D214 -2.93977 0.00045 -0.00324 0.00000 -0.00324 -2.94301 D215 0.60553 -0.00016 0.02038 0.00000 0.02039 0.62592 D216 2.73557 0.00012 0.02050 0.00000 0.02050 2.75606 D217 -1.51066 -0.00026 0.02098 0.00000 0.02098 -1.48968 D218 -0.55135 -0.00082 0.00196 0.00000 0.00196 -0.54939 D219 1.47892 -0.00018 0.00559 0.00000 0.00559 1.48451 D220 -2.79451 0.00022 0.00676 0.00000 0.00676 -2.78775 D221 1.53811 -0.00063 0.00119 0.00000 0.00120 1.53931 D222 -2.71479 0.00001 0.00482 0.00000 0.00483 -2.70997 D223 -0.70504 0.00042 0.00599 0.00000 0.00599 -0.69905 D224 -2.62992 -0.00046 0.00355 0.00000 0.00355 -2.62638 D225 -0.59965 0.00019 0.00718 0.00000 0.00718 -0.59247 D226 1.41010 0.00059 0.00834 0.00000 0.00834 1.41844 D227 -3.03351 0.00014 -0.00263 0.00000 -0.00263 -3.03614 D228 -0.90555 -0.00035 -0.00418 0.00000 -0.00418 -0.90973 D229 1.19807 0.00008 0.00042 0.00000 0.00042 1.19849 D230 -1.04234 -0.00070 -0.00189 0.00000 -0.00189 -1.04423 D231 1.04680 0.00046 0.00285 0.00000 0.00286 1.04966 D232 3.13042 0.00064 0.00236 0.00000 0.00237 3.13279 D233 -3.06582 -0.00113 -0.00624 0.00000 -0.00624 -3.07206 D234 -0.97668 0.00003 -0.00149 0.00000 -0.00149 -0.97817 D235 1.10694 0.00021 -0.00198 0.00000 -0.00198 1.10495 D236 1.17740 -0.00121 -0.00460 0.00000 -0.00460 1.17280 D237 -3.01665 -0.00006 0.00014 0.00000 0.00014 -3.01650 D238 -0.93303 0.00012 -0.00035 0.00000 -0.00035 -0.93337 D239 1.11924 -0.00033 0.00417 0.00000 0.00417 1.12341 D240 -1.09631 0.00042 0.00709 0.00000 0.00709 -1.08922 D241 3.13495 0.00010 0.00739 0.00000 0.00739 -3.14084 D242 -0.00680 -0.00056 -0.00169 0.00000 -0.00169 -0.00849 D243 -3.12832 -0.00042 -0.00054 0.00000 -0.00054 -3.12887 Item Value Threshold Converged? Maximum Force 0.018645 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 0.625670 0.001800 NO RMS Displacement 0.117084 0.001200 NO Predicted change in Energy=-1.014197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 08:02:14 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 -7.253548 -0.181735 1.250005 2 6 0 -5.996912 -0.108357 -0.763197 3 6 0 -6.863247 1.071942 -1.239981 4 6 0 -8.301750 0.912407 -0.724790 5 6 0 -8.333245 0.359255 0.671734 6 1 0 -6.900826 1.007614 -2.336989 7 1 0 -8.743996 1.918439 -0.727238 8 1 0 -9.245826 0.417021 1.254895 9 1 0 -6.361073 -1.024158 -1.247258 10 8 0 -6.036649 -0.308099 0.644339 11 8 0 -4.648433 0.034333 -1.154190 12 8 0 -6.379329 2.319358 -0.801579 13 1 0 -5.524162 2.482205 -1.251358 14 8 0 -8.978744 0.057477 -1.659305 15 1 0 -9.864205 -0.127211 -1.307479 16 6 0 -7.295746 -0.694921 2.663812 17 8 0 -6.619128 -1.819419 2.970023 18 8 0 -7.954165 -0.131656 3.509402 19 6 0 -6.081236 -2.717621 1.981335 20 1 0 -5.906579 -3.651171 2.517066 21 1 0 -6.799234 -2.895598 1.175106 22 1 0 -5.145586 -2.349835 1.559755 23 6 0 -2.363331 -0.410835 -0.622248 24 6 0 -0.888646 1.433958 -0.814459 25 6 0 -1.845522 2.187347 0.159789 26 6 0 -3.306939 1.899288 -0.238712 27 6 0 -3.629404 0.377661 -0.210620 28 1 0 -1.773964 -0.671918 0.263872 29 1 0 -1.685503 3.261934 0.043239 30 1 0 -3.961271 2.421244 0.460591 31 1 0 -3.930092 0.081084 0.792650 32 1 0 -0.520307 2.088582 -1.604969 33 8 0 -1.565682 0.383977 -1.505282 34 8 0 0.187744 0.939465 -0.052426 35 8 0 -1.619014 1.905718 1.531804 36 1 0 -1.312996 0.990356 1.618778 37 8 0 -3.576836 2.468564 -1.523105 38 1 0 -3.246212 1.843865 -2.192023 39 6 0 -2.752586 -1.744460 -1.245104 40 8 0 -2.441816 -1.838292 -2.541536 41 8 0 -3.289725 -2.613468 -0.591607 42 6 0 -2.818362 -3.077110 -3.170536 43 1 0 -2.485034 -2.989103 -4.203423 44 1 0 -2.330732 -3.920256 -2.676696 45 1 0 -3.901086 -3.212186 -3.123775 46 6 0 2.577731 0.907743 -0.422092 47 6 0 3.517003 -0.949490 0.695506 48 6 0 2.670193 -1.790187 -0.300905 49 6 0 1.237589 -1.236442 -0.362420 50 6 0 1.222302 0.277566 -0.784629 51 1 0 3.310879 0.627309 -1.188814 52 1 0 2.622545 -2.815482 0.085495 53 1 0 0.681302 -1.822371 -1.096740 54 1 0 1.040846 0.361914 -1.857081 55 1 0 3.469882 -1.375197 1.701041 56 8 0 3.007127 0.376013 0.842148 57 8 0 4.843484 -0.915184 0.232821 58 8 0 3.200392 -1.770995 -1.612999 59 1 0 4.052370 -2.242120 -1.577285 60 8 0 0.597160 -1.439276 0.890796 61 1 0 0.828819 -0.684510 1.456874 62 6 0 2.545731 2.427887 -0.385565 63 8 0 3.405615 2.931873 0.515593 64 8 0 1.876464 3.098550 -1.139613 65 6 0 3.453626 4.373010 0.581977 66 1 0 3.796678 4.785425 -0.368957 67 1 0 2.464860 4.772533 0.813376 68 1 0 4.158300 4.601438 1.379719 69 6 0 7.116644 -1.710035 0.516289 70 6 0 7.496864 0.474685 -0.442685 71 6 0 6.804283 1.236025 0.703951 72 6 0 6.291957 0.276761 1.798462 73 6 0 5.883438 -1.076017 1.200825 74 1 0 7.634272 -2.328126 1.257790 75 1 0 5.955535 1.791307 0.283530 76 1 0 7.134800 0.091837 2.473489 77 1 0 5.531988 -1.743452 1.994619 78 1 0 6.764036 0.194531 -1.206717 79 8 0 8.086069 -0.749779 0.085079 80 8 0 8.484206 1.207037 -1.054792 81 1 0 8.910822 1.733355 -0.353356 82 8 0 7.764019 2.140974 1.241761 83 1 0 7.366575 2.554249 2.024882 84 8 0 5.286615 0.879310 2.589831 85 1 0 4.512250 1.060258 2.019070 86 6 0 6.736325 -2.635303 -0.661160 87 8 0 7.565353 -2.526440 -1.705113 88 8 0 5.798273 -3.400677 -0.638789 89 1 0 8.237500 -1.850679 -1.460764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1296919 0.0224730 0.0215217 Leave Link 202 at Sat Mar 29 08:02:14 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 7753.0012129374 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 08:02:14 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= 1.03D-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= 691 695 696 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 08:02:18 2014, MaxMem= 1048576000 cpu: 29.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 08:02:18 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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.002802 0.010177 -0.008234 Rot= 1.000000 0.000166 -0.000073 0.000721 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.005059 -0.015891 0.014257 Rot= 0.999999 -0.000277 0.000017 -0.001093 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.88D-01 Max alpha theta= 6.109 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 08:02:22 2014, MaxMem= 1048576000 cpu: 27.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95797614254 DIIS: error= 2.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95797614254 IErMin= 1 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 9.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.232 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=2.03D-03 OVMax= 2.00D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.06D-05 CP: 1.00D+00 E= -2856.95799569901 Delta-E= -0.000019556472 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95799569901 IErMin= 2 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-05 BMatP= 9.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: 0.479D+00 0.521D+00 Coeff-En: 0.400D+00 0.600D+00 Coeff: 0.479D+00 0.521D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.88D-03 DE=-1.96D-05 OVMax= 1.77D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 8.37D-01 E= -2856.95805439716 Delta-E= -0.000058698151 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95805439716 IErMin= 3 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 8.47D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.658D-02 0.291D+00 0.703D+00 Coeff-En: 0.000D+00 0.119D+00 0.881D+00 Coeff: 0.657D-02 0.290D+00 0.703D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=6.88D-04 DE=-5.87D-05 OVMax= 7.35D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.95786777961 Delta-E= 0.000186617555 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95786777961 IErMin= 1 ErrMin= 6.58D-05 ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 8.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=6.88D-04 DE= 1.87D-04 OVMax= 7.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.95787215478 Delta-E= -0.000004375172 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95787215478 IErMin= 1 ErrMin= 6.58D-05 ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 8.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D+00 0.629D+00 Coeff: 0.371D+00 0.629D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=5.48D-04 DE=-4.38D-06 OVMax= 9.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.04D-06 CP: 1.00D+00 9.87D-01 E= -2856.95787200797 Delta-E= 0.000000146809 Rises=F Damp=F DIIS: error= 7.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95787215478 IErMin= 1 ErrMin= 6.58D-05 ErrMax= 7.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-06 BMatP= 4.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01 0.505D+00 0.483D+00 Coeff: 0.123D-01 0.505D+00 0.483D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.51D-04 DE= 1.47D-07 OVMax= 5.70D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.21D-07 CP: 1.00D+00 1.00D+00 4.97D-01 E= -2856.95787532556 Delta-E= -0.000003317589 Rises=F Damp=F DIIS: error= 9.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95787532556 IErMin= 4 ErrMin= 9.81D-06 ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 4.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-02 0.281D+00 0.289D+00 0.436D+00 Coeff: -0.538D-02 0.281D+00 0.289D+00 0.436D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=5.45D-05 DE=-3.32D-06 OVMax= 5.52D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.00D+00 5.08D-01 4.76D-01 E= -2856.95787542402 Delta-E= -0.000000098460 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95787542402 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.139D+00 0.144D+00 0.241D+00 0.479D+00 Coeff: -0.332D-02 0.139D+00 0.144D+00 0.241D+00 0.479D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=8.50D-06 DE=-9.85D-08 OVMax= 1.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.08D-08 CP: 1.00D+00 1.00D+00 5.09D-01 4.90D-01 7.69D-01 E= -2856.95787542649 Delta-E= -0.000000002472 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95787542649 IErMin= 6 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.374D-01 0.389D-01 0.711D-01 0.249D+00 0.605D+00 Coeff: -0.104D-02 0.374D-01 0.389D-01 0.711D-01 0.249D+00 0.605D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=2.36D-06 DE=-2.47D-09 OVMax= 3.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.00D+00 5.09D-01 4.90D-01 8.04D-01 CP: 8.06D-01 E= -2856.95787542652 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95787542652 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.293D-02 0.327D-02 0.902D-02 0.888D-01 0.391D+00 Coeff-Com: 0.505D+00 Coeff: -0.167D-03 0.293D-02 0.327D-02 0.902D-02 0.888D-01 0.391D+00 Coeff: 0.505D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.83D-09 MaxDP=1.13D-06 DE=-2.36D-11 OVMax= 1.51D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.76D-09 CP: 1.00D+00 1.00D+00 5.09D-01 4.92D-01 8.13D-01 CP: 8.62D-01 6.05D-01 E= -2856.95787542656 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95787542656 IErMin= 8 ErrMin= 5.38D-08 ErrMax= 5.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-12 BMatP= 6.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04-0.251D-02-0.245D-02-0.271D-02 0.253D-01 0.166D+00 Coeff-Com: 0.304D+00 0.512D+00 Coeff: 0.143D-04-0.251D-02-0.245D-02-0.271D-02 0.253D-01 0.166D+00 Coeff: 0.304D+00 0.512D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.87D-09 MaxDP=2.98D-07 DE=-4.73D-11 OVMax= 3.49D-07 SCF Done: E(RB3LYP) = -2856.95787543 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0086 KE= 2.832498635507D+03 PE=-2.219835027596D+04 EE= 8.755892552093D+03 Leave Link 502 at Sat Mar 29 08:08:14 2014, MaxMem= 1048576000 cpu: 2810.9 (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 08:08:15 2014, MaxMem= 1048576000 cpu: 6.1 (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 08:08:15 2014, MaxMem= 1048576000 cpu: 0.2 (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 08:09:59 2014, MaxMem= 1048576000 cpu: 826.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.22713980D+00 2.78771903D-02-6.17751227D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291203 0.000035380 0.000320358 2 6 0.000474192 -0.000312492 -0.000816839 3 6 0.000366192 -0.001213554 -0.000176704 4 6 -0.000158335 -0.000166754 0.000071286 5 6 0.000399554 0.001089304 -0.000222827 6 1 0.000421294 0.000549171 -0.000261086 7 1 -0.000736252 -0.000080468 -0.000597246 8 1 -0.000111405 0.000491881 0.000369496 9 1 -0.000968546 -0.000349837 0.000250556 10 8 -0.001338198 0.002281097 0.000185300 11 8 0.000163316 0.001515618 -0.001178475 12 8 0.002646860 0.000429711 0.000735203 13 1 0.000206377 -0.000271286 0.000372607 14 8 0.000513264 0.000110424 -0.000626374 15 1 0.000589259 -0.000159251 0.000366888 16 6 -0.003896877 -0.000517240 -0.002230054 17 8 0.002522012 0.000395068 0.002444414 18 8 0.001604559 -0.001426637 0.000373184 19 6 0.000063340 -0.000666585 -0.000344413 20 1 -0.000329284 -0.000478704 0.000613511 21 1 -0.000411763 0.000271176 -0.000213594 22 1 0.000053166 -0.000325912 0.000479991 23 6 -0.000202493 0.000365932 0.000045087 24 6 -0.001113137 -0.002102041 0.001394348 25 6 0.000819954 -0.000293097 -0.000113780 26 6 -0.000931952 -0.000478166 -0.000919439 27 6 0.001385406 -0.000677894 0.000971512 28 1 0.000375186 -0.000072454 0.000237503 29 1 0.000810658 0.000489407 -0.000287629 30 1 -0.000692789 0.000245983 0.000374832 31 1 0.000277374 0.000210008 -0.000156055 32 1 0.000097422 0.000606126 -0.001068128 33 8 0.001368715 0.000140900 -0.000396496 34 8 0.000794056 0.002292608 -0.000941367 35 8 -0.003249909 -0.001393213 0.000553102 36 1 0.002338699 0.000961469 -0.000708342 37 8 -0.001976544 0.000722686 -0.000259549 38 1 -0.000505075 -0.000227191 0.000640124 39 6 0.000467995 0.001223414 0.000338136 40 8 0.000273804 -0.000811406 0.000289637 41 8 -0.000521178 -0.000572389 -0.000251551 42 6 0.000111528 0.000078129 -0.000127448 43 1 0.000156129 -0.000049900 -0.000627795 44 1 0.000238596 -0.000375335 0.000231923 45 1 -0.000517182 0.000001852 0.000031185 46 6 -0.000661175 0.000008227 0.001418142 47 6 -0.000159328 -0.000853682 -0.000369997 48 6 0.000108526 0.000209473 -0.001353402 49 6 0.001256726 0.001307668 -0.000911621 50 6 -0.000809913 -0.002218353 0.001283611 51 1 -0.000622192 -0.000039440 -0.001069830 52 1 -0.000045505 -0.000416240 0.000236998 53 1 -0.001367133 0.000241468 0.000041481 54 1 0.000805700 0.000346025 -0.000699815 55 1 0.000173238 0.000107214 0.000289609 56 8 0.000800662 -0.000378457 -0.000001266 57 8 0.000034436 -0.000229775 0.000186540 58 8 -0.000537727 -0.000000133 0.000470391 59 1 0.000251514 0.000208853 0.000207262 60 8 0.000624153 -0.000636703 0.001272612 61 1 -0.000044108 -0.000073403 -0.000418808 62 6 -0.000036677 0.000019108 0.000122223 63 8 -0.000290818 0.000839950 0.000734748 64 8 -0.000315726 -0.000433830 -0.000552882 65 6 -0.000000370 -0.000388145 -0.000160404 66 1 0.000104935 0.000121080 -0.000520836 67 1 -0.000545764 0.000112374 0.000133508 68 1 0.000409932 0.000064976 0.000503294 69 6 -0.000850987 0.000930447 -0.000789506 70 6 -0.000484161 0.000323200 -0.000266706 71 6 -0.000260637 -0.000367347 0.000484484 72 6 0.000226143 0.000223750 -0.000173355 73 6 -0.000415353 0.000884891 -0.000156350 74 1 0.000464045 -0.000254051 0.000127685 75 1 -0.000468425 0.000021381 0.000097298 76 1 0.000367092 -0.000066242 0.000323087 77 1 -0.000032683 -0.000071271 0.000549488 78 1 -0.000494038 -0.000189247 -0.000196107 79 8 0.000709817 0.000170370 0.000545581 80 8 0.000458042 -0.001505130 0.000629838 81 1 0.000223201 0.000903306 0.000053248 82 8 -0.000347408 0.000093562 0.000108030 83 1 0.000154448 -0.000007312 -0.000113098 84 8 -0.000113639 -0.000031254 -0.000081938 85 1 0.000201255 0.000324801 -0.000091418 86 6 0.000419672 0.000150511 0.000259137 87 8 -0.000336218 -0.001012985 -0.000659651 88 8 -0.000061094 -0.000133494 -0.000579922 89 1 -0.000079242 0.000208321 -0.000076371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003896877 RMS 0.000783194 Leave Link 716 at Sat Mar 29 08:09:59 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 0.007958411 RMS 0.000958912 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 = .95891D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00316 0.00342 0.00462 0.00469 Eigenvalues --- 0.00481 0.00509 0.00532 0.00618 0.00657 Eigenvalues --- 0.00961 0.01007 0.01045 0.01059 0.01077 Eigenvalues --- 0.01207 0.01273 0.01290 0.01324 0.01355 Eigenvalues --- 0.01367 0.01382 0.01430 0.01448 0.01455 Eigenvalues --- 0.01470 0.01488 0.01497 0.01514 0.01519 Eigenvalues --- 0.01525 0.01534 0.01573 0.01613 0.01624 Eigenvalues --- 0.01769 0.01918 0.02161 0.02206 0.02227 Eigenvalues --- 0.02256 0.02275 0.02578 0.03014 0.03053 Eigenvalues --- 0.03093 0.03442 0.03647 0.03737 0.04204 Eigenvalues --- 0.04332 0.04456 0.04516 0.04565 0.04595 Eigenvalues --- 0.04650 0.04682 0.04727 0.04815 0.04845 Eigenvalues --- 0.04873 0.04910 0.04929 0.05061 0.05139 Eigenvalues --- 0.05182 0.05204 0.05432 0.05463 0.05610 Eigenvalues --- 0.05643 0.05882 0.05928 0.05963 0.06105 Eigenvalues --- 0.06332 0.06465 0.06537 0.06554 0.06654 Eigenvalues --- 0.06672 0.06753 0.06830 0.06895 0.06959 Eigenvalues --- 0.07110 0.07159 0.07194 0.07493 0.07522 Eigenvalues --- 0.08173 0.08213 0.08282 0.08745 0.09182 Eigenvalues --- 0.09231 0.09660 0.10020 0.10229 0.10245 Eigenvalues --- 0.10382 0.10605 0.10691 0.10697 0.10708 Eigenvalues --- 0.11163 0.11789 0.12194 0.12333 0.12408 Eigenvalues --- 0.12537 0.14627 0.15335 0.15729 0.15769 Eigenvalues --- 0.15960 0.15974 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16018 0.16027 0.16297 0.16786 Eigenvalues --- 0.16863 0.16952 0.17260 0.17420 0.17777 Eigenvalues --- 0.17807 0.19138 0.19218 0.19453 0.19757 Eigenvalues --- 0.19963 0.20190 0.20314 0.20668 0.20803 Eigenvalues --- 0.21298 0.21628 0.23004 0.23812 0.24721 Eigenvalues --- 0.24905 0.24977 0.24984 0.24997 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25168 Eigenvalues --- 0.25713 0.26147 0.26177 0.26242 0.26469 Eigenvalues --- 0.26506 0.26882 0.27226 0.27463 0.27669 Eigenvalues --- 0.27742 0.27824 0.28020 0.28098 0.28476 Eigenvalues --- 0.28804 0.29990 0.30281 0.30341 0.30413 Eigenvalues --- 0.30467 0.30598 0.30600 0.30634 0.30709 Eigenvalues --- 0.30776 0.30823 0.30865 0.30870 0.30897 Eigenvalues --- 0.30917 0.31096 0.31158 0.31206 0.31356 Eigenvalues --- 0.31489 0.31612 0.31625 0.31752 0.31791 Eigenvalues --- 0.31867 0.31934 0.31939 0.31949 0.31960 Eigenvalues --- 0.32092 0.32852 0.33535 0.33767 0.37575 Eigenvalues --- 0.38242 0.38551 0.40114 0.40686 0.40720 Eigenvalues --- 0.40889 0.40922 0.41150 0.41173 0.41259 Eigenvalues --- 0.41347 0.41576 0.41795 0.42456 0.42735 Eigenvalues --- 0.42939 0.43138 0.43244 0.43541 0.43548 Eigenvalues --- 0.44116 0.44539 0.45666 0.46875 0.47397 Eigenvalues --- 0.48894 0.50473 0.52015 0.52489 0.52781 Eigenvalues --- 0.53049 0.53344 0.53433 0.53729 0.53741 Eigenvalues --- 0.53785 0.53944 0.54135 0.54448 0.54483 Eigenvalues --- 0.55032 0.63242 0.87112 0.89933 0.90123 Eigenvalues --- 0.90455 RFO step: Lambda=-3.73299501D-03 EMin= 3.02079069D-03 Quartic linear search produced a step of 0.00315. Iteration 1 RMS(Cart)= 0.16969380 RMS(Int)= 0.00239452 Iteration 2 RMS(Cart)= 0.00744094 RMS(Int)= 0.00016523 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00016516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016516 ITry= 1 IFail=0 DXMaxC= 7.18D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53027 0.00062 0.00000 0.00134 0.00148 2.53174 R2 2.57977 0.00073 -0.00001 -0.00058 -0.00047 2.57929 R3 2.84339 0.00202 0.00001 0.00504 0.00504 2.84843 R4 2.90979 -0.00289 0.00000 -0.00633 -0.00646 2.90333 R5 2.07493 0.00050 -0.00002 -0.00544 -0.00546 2.06947 R6 2.68755 0.00106 0.00000 0.00004 0.00002 2.68757 R7 2.66688 -0.00120 -0.00001 -0.00482 -0.00484 2.66204 R8 2.90315 -0.00029 -0.00001 -0.00387 -0.00398 2.89917 R9 2.07782 0.00021 -0.00002 -0.00478 -0.00480 2.07302 R10 2.66071 0.00147 0.00000 0.00025 0.00025 2.66095 R11 2.83915 0.00054 0.00001 0.00498 0.00502 2.84417 R12 2.07671 0.00022 -0.00002 -0.00524 -0.00526 2.07145 R13 2.71394 -0.00032 0.00001 0.00120 0.00121 2.71515 R14 2.04948 0.00032 -0.00001 -0.00193 -0.00194 2.04753 R15 2.70344 -0.00153 0.00000 -0.00377 -0.00377 2.69967 R16 1.85167 -0.00004 0.00001 0.00274 0.00275 1.85442 R17 1.83404 -0.00037 0.00000 0.00001 0.00001 1.83405 R18 2.54663 0.00230 0.00000 0.00312 0.00313 2.54975 R19 2.28790 -0.00127 -0.00001 -0.00580 -0.00581 2.28209 R20 2.72121 0.00014 0.00001 0.00154 0.00155 2.72275 R21 2.06061 0.00066 -0.00001 -0.00327 -0.00329 2.05732 R22 2.06768 0.00038 -0.00001 -0.00278 -0.00280 2.06488 R23 2.06009 -0.00025 -0.00002 -0.00480 -0.00481 2.05528 R24 2.92395 0.00025 -0.00001 -0.00210 -0.00212 2.92184 R25 2.07072 0.00041 -0.00002 -0.00485 -0.00486 2.06585 R26 2.70417 0.00075 0.00000 0.00133 0.00137 2.70554 R27 2.87712 0.00044 0.00000 0.00269 0.00270 2.87982 R28 2.94722 -0.00011 0.00000 0.00080 0.00080 2.94802 R29 2.06068 0.00117 -0.00002 -0.00456 -0.00459 2.05609 R30 2.69779 -0.00071 0.00000 -0.00032 -0.00033 2.69747 R31 2.66165 -0.00097 -0.00001 -0.00446 -0.00447 2.65719 R32 2.91381 0.00020 0.00000 -0.00121 -0.00119 2.91262 R33 2.06485 0.00063 -0.00002 -0.00464 -0.00466 2.06019 R34 2.68118 -0.00021 0.00000 0.00090 0.00091 2.68209 R35 2.93980 -0.00174 0.00001 -0.00153 -0.00154 2.93825 R36 2.06111 0.00077 -0.00002 -0.00560 -0.00562 2.05549 R37 2.70342 0.00032 0.00001 0.00399 0.00399 2.70742 R38 2.05704 -0.00028 -0.00001 -0.00505 -0.00506 2.05198 R39 2.70207 -0.00086 0.00000 -0.00150 -0.00150 2.70057 R40 1.83128 -0.00023 0.00000 -0.00013 -0.00013 1.83115 R41 1.83898 -0.00047 0.00000 0.00011 0.00012 1.83909 R42 2.52554 0.00033 -0.00001 -0.00216 -0.00216 2.52337 R43 2.29176 0.00051 -0.00001 -0.00294 -0.00295 2.28881 R44 2.72022 0.00052 0.00000 0.00214 0.00215 2.72237 R45 2.05773 0.00064 -0.00001 -0.00309 -0.00310 2.05463 R46 2.06366 0.00050 -0.00001 -0.00272 -0.00273 2.06093 R47 2.06381 0.00051 -0.00001 -0.00260 -0.00261 2.06120 R48 2.90658 -0.00164 0.00001 0.00028 0.00025 2.90683 R49 2.07355 0.00034 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D141 -0.44055 0.00002 0.00000 0.01057 0.01061 -0.42995 D142 -2.49018 -0.00008 0.00001 0.01394 0.01393 -2.47624 D143 1.65665 -0.00011 0.00001 0.01079 0.01077 1.66742 D144 -2.56987 0.00033 0.00000 0.01248 0.01254 -2.55733 D145 1.66369 0.00023 0.00001 0.01585 0.01586 1.67955 D146 -0.47267 0.00020 0.00001 0.01269 0.01270 -0.45997 D147 -0.70205 0.00009 -0.00001 -0.01746 -0.01736 -0.71941 D148 -2.79727 -0.00023 -0.00002 -0.02176 -0.02170 -2.81897 D149 1.40777 -0.00006 -0.00002 -0.02084 -0.02081 1.38696 D150 -2.40475 -0.00034 0.00001 -0.01072 -0.01079 -2.41554 D151 -0.27949 0.00004 0.00001 -0.00895 -0.00893 -0.28843 D152 1.73274 -0.00027 0.00002 -0.01033 -0.01023 1.72251 D153 1.00728 0.00034 0.00003 0.02594 0.02580 1.03308 D154 3.10426 -0.00004 0.00002 0.02284 0.02271 3.12696 D155 -1.15891 -0.00016 0.00003 0.02909 0.02903 -1.12988 D156 3.05232 0.00029 0.00002 0.02012 0.02006 3.07238 D157 -1.13389 -0.00009 0.00001 0.01702 0.01697 -1.11692 D158 0.88613 -0.00021 0.00002 0.02327 0.02329 0.90942 D159 -1.13826 0.00047 0.00003 0.02872 0.02870 -1.10957 D160 0.95872 0.00009 0.00002 0.02561 0.02560 0.98432 D161 2.97874 -0.00003 0.00003 0.03187 0.03192 3.01066 D162 1.16634 -0.00013 -0.00003 -0.01489 -0.01484 1.15150 D163 -3.00062 -0.00036 -0.00003 -0.02236 -0.02246 -3.02308 D164 -0.93854 -0.00010 -0.00002 -0.01473 -0.01475 -0.95329 D165 -2.49557 0.00008 -0.00006 -0.06073 -0.06079 -2.55635 D166 -0.42678 -0.00051 -0.00004 -0.05418 -0.05426 -0.48103 D167 1.68242 -0.00047 -0.00004 -0.05804 -0.05814 1.62427 D168 1.70489 -0.00016 -0.00005 -0.06502 -0.06506 1.63983 D169 -2.50950 -0.00074 -0.00004 -0.05847 -0.05853 -2.56803 D170 -0.40031 -0.00071 -0.00004 -0.06234 -0.06242 -0.46273 D171 -0.35161 -0.00031 -0.00005 -0.06561 -0.06568 -0.41729 D172 1.71718 -0.00090 -0.00004 -0.05906 -0.05915 1.65803 D173 -2.45681 -0.00086 -0.00004 -0.06293 -0.06304 -2.51985 D174 1.49962 -0.00017 0.00002 0.00780 0.00767 1.50729 D175 -0.66470 0.00019 0.00002 0.01621 0.01641 -0.64829 D176 -2.74910 0.00022 0.00003 0.01876 0.01876 -2.73034 D177 2.64629 -0.00023 -0.00003 -0.00126 -0.00127 2.64502 D178 -1.54607 0.00002 -0.00002 0.00021 0.00016 -1.54591 D179 0.56923 -0.00004 -0.00002 0.00154 0.00152 0.57075 D180 3.11574 0.00017 0.00002 0.00877 0.00883 3.12457 D181 0.04485 -0.00011 -0.00001 -0.00426 -0.00432 0.04053 D182 -1.09345 0.00009 0.00001 0.00456 0.00457 -1.08888 D183 1.01546 0.00002 0.00000 0.00299 0.00299 1.01844 D184 3.10111 0.00000 0.00000 0.00307 0.00307 3.10418 D185 -2.58790 0.00010 0.00002 0.01157 0.01158 -2.57632 D186 1.58056 -0.00006 0.00001 0.01136 0.01139 1.59194 D187 -0.51153 -0.00002 0.00001 0.00980 0.00981 -0.50172 D188 1.66685 0.00044 0.00002 0.01849 0.01849 1.68534 D189 -0.44788 0.00028 0.00002 0.01828 0.01830 -0.42957 D190 -2.53996 0.00032 0.00002 0.01672 0.01673 -2.52323 D191 -0.52619 -0.00004 0.00000 0.00542 0.00542 -0.52078 D192 -2.64092 -0.00020 0.00000 0.00521 0.00523 -2.63569 D193 1.55018 -0.00016 0.00000 0.00365 0.00365 1.55383 D194 -0.65802 -0.00013 -0.00002 -0.01906 -0.01906 -0.67708 D195 -2.71453 -0.00007 -0.00001 -0.01224 -0.01223 -2.72677 D196 1.56199 -0.00002 -0.00001 -0.01108 -0.01108 1.55092 D197 2.45233 0.00004 0.00002 0.01250 0.01251 2.46485 D198 -0.71063 0.00006 0.00003 0.01352 0.01354 -0.69709 D199 -1.76039 0.00008 0.00001 0.00697 0.00699 -1.75341 D200 1.35983 0.00010 0.00001 0.00799 0.00801 1.36784 D201 0.22508 -0.00006 0.00002 0.00681 0.00683 0.23192 D202 -2.93788 -0.00005 0.00002 0.00783 0.00786 -2.93002 D203 1.55486 -0.00001 0.00000 0.00900 0.00899 1.56385 D204 -0.54437 0.00005 0.00001 0.01168 0.01168 -0.53268 D205 -2.61485 -0.00003 0.00000 0.01002 0.01002 -2.60483 D206 -0.51055 -0.00007 0.00001 0.01232 0.01233 -0.49822 D207 -2.60978 -0.00002 0.00001 0.01500 0.01502 -2.59475 D208 1.60292 -0.00009 0.00001 0.01335 0.01336 1.61628 D209 -2.62102 0.00042 0.00000 0.01300 0.01300 -2.60802 D210 1.56294 0.00048 0.00000 0.01569 0.01569 1.57864 D211 -0.50754 0.00040 0.00000 0.01403 0.01403 -0.49351 D212 1.18288 0.00014 0.00001 0.00320 0.00319 1.18608 D213 -0.90665 0.00009 0.00001 0.00407 0.00408 -0.90257 D214 -2.94301 0.00029 0.00001 0.00311 0.00311 -2.93990 D215 0.62592 -0.00029 -0.00004 -0.03118 -0.03124 0.59468 D216 2.75606 -0.00009 -0.00004 -0.02837 -0.02841 2.72765 D217 -1.48968 -0.00053 -0.00004 -0.03122 -0.03125 -1.52093 D218 -0.54939 -0.00002 0.00000 -0.01123 -0.01123 -0.56062 D219 1.48451 -0.00004 -0.00001 -0.01187 -0.01189 1.47263 D220 -2.78775 -0.00010 -0.00001 -0.01136 -0.01138 -2.79914 D221 1.53931 0.00007 0.00000 -0.00990 -0.00990 1.52941 D222 -2.70997 0.00005 -0.00001 -0.01053 -0.01055 -2.72052 D223 -0.69905 -0.00002 -0.00001 -0.01003 -0.01005 -0.70910 D224 -2.62638 -0.00001 -0.00001 -0.01287 -0.01287 -2.63925 D225 -0.59247 -0.00003 -0.00001 -0.01351 -0.01352 -0.60599 D226 1.41844 -0.00010 -0.00002 -0.01300 -0.01302 1.40543 D227 -3.03614 0.00009 0.00001 0.00250 0.00252 -3.03362 D228 -0.90973 0.00001 0.00001 0.00392 0.00391 -0.90581 D229 1.19849 -0.00011 0.00000 -0.00127 -0.00127 1.19722 D230 -1.04423 0.00045 0.00000 0.00340 0.00339 -1.04083 D231 1.04966 -0.00004 -0.00001 -0.00261 -0.00264 1.04702 D232 3.13279 0.00019 0.00000 0.00006 0.00004 3.13283 D233 -3.07206 0.00028 0.00001 0.00393 0.00395 -3.06811 D234 -0.97817 -0.00021 0.00000 -0.00208 -0.00209 -0.98026 D235 1.10495 0.00002 0.00000 0.00059 0.00059 1.10555 D236 1.17280 0.00007 0.00001 -0.00041 -0.00041 1.17239 D237 -3.01650 -0.00042 0.00000 -0.00643 -0.00645 -3.02295 D238 -0.93337 -0.00019 0.00000 -0.00376 -0.00377 -0.93714 D239 1.12341 -0.00038 -0.00001 -0.01244 -0.01246 1.11096 D240 -1.08922 -0.00005 -0.00001 -0.00980 -0.00980 -1.09902 D241 -3.14084 -0.00025 -0.00001 -0.01296 -0.01298 3.12936 D242 -0.00849 -0.00018 0.00000 -0.00472 -0.00472 -0.01321 D243 -3.12887 -0.00022 0.00000 -0.00569 -0.00569 -3.13456 Item Value Threshold Converged? Maximum Force 0.007958 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.717989 0.001800 NO RMS Displacement 0.169706 0.001200 NO Predicted change in Energy=-2.393794D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 08:09:59 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 -7.376732 -0.125989 1.084575 2 6 0 -5.972554 -0.084345 -0.825394 3 6 0 -6.736735 1.146864 -1.335889 4 6 0 -8.219236 1.011147 -0.965119 5 6 0 -8.385936 0.457813 0.424584 6 1 0 -6.668118 1.129789 -2.430603 7 1 0 -8.647223 2.019196 -1.012530 8 1 0 -9.339444 0.541534 0.932326 9 1 0 -6.355587 -0.974958 -1.334686 10 8 0 -6.119650 -0.279801 0.575611 11 8 0 -4.598857 -0.009679 -1.128373 12 8 0 -6.254397 2.351285 -0.788618 13 1 0 -5.351741 2.502893 -1.142464 14 8 0 -8.806822 0.159156 -1.961731 15 1 0 -9.717726 -0.033068 -1.687423 16 6 0 -7.549461 -0.657572 2.484437 17 8 0 -6.872310 -1.760303 2.866513 18 8 0 -8.221463 -0.061916 3.291885 19 6 0 -6.300555 -2.713615 1.949861 20 1 0 -6.178824 -3.622036 2.537392 21 1 0 -6.977740 -2.915263 1.116360 22 1 0 -5.336512 -2.388992 1.564986 23 6 0 -2.353080 -0.459876 -0.470576 24 6 0 -0.892770 1.393355 -0.685709 25 6 0 -1.869665 2.148758 0.267560 26 6 0 -3.321588 1.852806 -0.156601 27 6 0 -3.637094 0.330559 -0.128291 28 1 0 -1.793154 -0.681534 0.441808 29 1 0 -1.714230 3.221180 0.147992 30 1 0 -3.991983 2.374586 0.522700 31 1 0 -3.990447 0.043751 0.857598 32 1 0 -0.535257 2.035464 -1.488021 33 8 0 -1.538755 0.313070 -1.358958 34 8 0 0.191381 0.940273 0.086634 35 8 0 -1.669558 1.868638 1.644477 36 1 0 -1.273841 0.988133 1.728635 37 8 0 -3.573621 2.412226 -1.451269 38 1 0 -3.243858 1.774421 -2.108226 39 6 0 -2.716690 -1.824713 -1.042747 40 8 0 -2.324786 -1.998630 -2.307351 41 8 0 -3.305245 -2.644073 -0.372509 42 6 0 -2.679895 -3.269452 -2.885518 43 1 0 -2.281292 -3.252163 -3.896931 44 1 0 -2.240636 -4.086605 -2.312182 45 1 0 -3.764005 -3.388473 -2.901313 46 6 0 2.578770 0.913036 -0.299850 47 6 0 3.571260 -0.970530 0.723667 48 6 0 2.676603 -1.796095 -0.242820 49 6 0 1.247134 -1.236298 -0.213915 50 6 0 1.223029 0.272158 -0.642473 51 1 0 3.285122 0.667622 -1.099233 52 1 0 2.648470 -2.824603 0.130684 53 1 0 0.636043 -1.814014 -0.905887 54 1 0 1.034008 0.350013 -1.712012 55 1 0 3.588037 -1.416758 1.717940 56 8 0 3.061220 0.347996 0.930818 57 8 0 4.864713 -0.913925 0.184610 58 8 0 3.140636 -1.753044 -1.578679 59 1 0 4.001177 -2.210966 -1.591566 60 8 0 0.690194 -1.426798 1.082549 61 1 0 0.957689 -0.664504 1.622017 62 6 0 2.519727 2.432611 -0.225141 63 8 0 3.351101 2.934736 0.701656 64 8 0 1.839340 3.099553 -0.969870 65 6 0 3.355649 4.375121 0.804126 66 1 0 3.695768 4.821073 -0.131028 67 1 0 2.353869 4.738626 1.032330 68 1 0 4.042067 4.606618 1.614475 69 6 0 7.152382 -1.684374 0.300052 70 6 0 7.459016 0.520396 -0.635973 71 6 0 6.821619 1.255132 0.560434 72 6 0 6.396675 0.275498 1.671607 73 6 0 5.965167 -1.073405 1.080886 74 1 0 7.717418 -2.315095 0.990800 75 1 0 5.937107 1.794761 0.202952 76 1 0 7.283456 0.091922 2.283631 77 1 0 5.676764 -1.755233 1.884857 78 1 0 6.690019 0.241370 -1.360912 79 8 0 8.090085 -0.706217 -0.162378 80 8 0 8.402752 1.272924 -1.287426 81 1 0 8.843216 1.814796 -0.605192 82 8 0 7.792570 2.175989 1.050187 83 1 0 7.438359 2.572315 1.862556 84 8 0 5.439894 0.859004 2.535663 85 1 0 4.629946 1.049908 2.019150 86 6 0 6.697917 -2.592839 -0.869625 87 8 0 7.460463 -2.468560 -1.959159 88 8 0 5.762103 -3.355067 -0.800482 89 1 0 8.140925 -1.793179 -1.738166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1318949 0.0224593 0.0213939 Leave Link 202 at Sat Mar 29 08:09:59 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7759.1084013644 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 08:09:59 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 674 677 684 689 696 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 08:10:03 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 08:10:03 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom3d-213001/Gau-59529.chk" B after Tr= -0.010572 0.004424 -0.011224 Rot= 0.999999 -0.001465 -0.000254 0.000169 Ang= -0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86001182606 Leave Link 401 at Sat Mar 29 08:10:10 2014, MaxMem= 1048576000 cpu: 52.6 (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= -2856.89373625151 DIIS: error= 3.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89373625151 IErMin= 1 ErrMin= 3.28D-03 ErrMax= 3.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-02 BMatP= 3.64D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.353 Goal= None Shift= 0.000 GapD= 1.353 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.71D-04 MaxDP=1.75D-02 OVMax= 2.31D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.70D-04 CP: 9.99D-01 E= -2856.95799831883 Delta-E= -0.064262067317 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95799831883 IErMin= 2 ErrMin= 4.06D-04 ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-04 BMatP= 3.64D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: -0.514D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.512D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.35D-05 MaxDP=4.84D-03 DE=-6.43D-02 OVMax= 8.72D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.90D-05 CP: 9.99D-01 1.07D+00 E= -2856.95780796583 Delta-E= 0.000190352997 Rises=F Damp=F DIIS: error= 8.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95799831883 IErMin= 2 ErrMin= 4.06D-04 ErrMax= 8.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 7.23D-04 IDIUse=3 WtCom= 2.57D-01 WtEn= 7.43D-01 Coeff-Com: -0.469D-01 0.654D+00 0.393D+00 Coeff-En: 0.000D+00 0.560D+00 0.440D+00 Coeff: -0.121D-01 0.584D+00 0.428D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=4.24D-03 DE= 1.90D-04 OVMax= 6.72D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.28D-05 CP: 9.99D-01 1.08D+00 3.80D-01 E= -2856.95880100197 Delta-E= -0.000993036145 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95880100197 IErMin= 4 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 7.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: -0.192D-01 0.226D+00 0.272D+00 0.522D+00 Coeff-En: 0.000D+00 0.000D+00 0.954D-01 0.905D+00 Coeff: -0.191D-01 0.225D+00 0.271D+00 0.523D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=1.90D-03 DE=-9.93D-04 OVMax= 2.97D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.79D-06 CP: 9.99D-01 1.08D+00 4.96D-01 6.19D-01 E= -2856.95890914145 Delta-E= -0.000108139477 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95890914145 IErMin= 5 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.592D-02 0.565D-01 0.123D+00 0.349D+00 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.557D-01 0.944D+00 Coeff: -0.591D-02 0.565D-01 0.123D+00 0.349D+00 0.478D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=6.34D-04 DE=-1.08D-04 OVMax= 7.31D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95904589736 Delta-E= -0.000136755909 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95904589736 IErMin= 1 ErrMin= 7.21D-05 ErrMax= 7.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-06 BMatP= 7.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=6.34D-04 DE=-1.37D-04 OVMax= 3.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.95905175267 Delta-E= -0.000005855312 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95905175267 IErMin= 2 ErrMin= 4.05D-05 ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 7.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D+00 0.747D+00 Coeff: 0.253D+00 0.747D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=5.21D-04 DE=-5.86D-06 OVMax= 5.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 1.00D+00 9.98D-01 E= -2856.95905079888 Delta-E= 0.000000953793 Rises=F Damp=F DIIS: error= 5.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95905175267 IErMin= 2 ErrMin= 4.05D-05 ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-06 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-02 0.561D+00 0.436D+00 Coeff: 0.325D-02 0.561D+00 0.436D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=3.52D-04 DE= 9.54D-07 OVMax= 3.91D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.83D-07 CP: 1.00D+00 1.01D+00 4.47D-01 E= -2856.95905324834 Delta-E= -0.000002449458 Rises=F Damp=F DIIS: error= 8.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95905324834 IErMin= 4 ErrMin= 8.63D-06 ErrMax= 8.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.336D+00 0.279D+00 0.390D+00 Coeff: -0.528D-02 0.336D+00 0.279D+00 0.390D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=4.29D-05 DE=-2.45D-06 OVMax= 7.17D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.01D+00 4.58D-01 4.75D-01 E= -2856.95905332520 Delta-E= -0.000000076858 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95905332520 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 9.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-02 0.138D+00 0.116D+00 0.201D+00 0.548D+00 Coeff: -0.280D-02 0.138D+00 0.116D+00 0.201D+00 0.548D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.71D-08 MaxDP=6.26D-06 DE=-7.69D-08 OVMax= 9.63D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.01D+00 4.56D-01 4.86D-01 7.69D-01 E= -2856.95905332668 Delta-E= -0.000000001482 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95905332668 IErMin= 6 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-03 0.333D-01 0.285D-01 0.588D-01 0.272D+00 0.609D+00 Coeff: -0.839D-03 0.333D-01 0.285D-01 0.588D-01 0.272D+00 0.609D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=2.53D-06 DE=-1.48D-09 OVMax= 5.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.01D+00 4.57D-01 4.92D-01 8.11D-01 CP: 8.36D-01 E= -2856.95905332659 Delta-E= 0.000000000085 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.95905332668 IErMin= 7 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.233D-03 0.477D-03 0.650D-02 0.858D-01 0.358D+00 Coeff-Com: 0.549D+00 Coeff: -0.105D-03 0.233D-03 0.477D-03 0.650D-02 0.858D-01 0.358D+00 Coeff: 0.549D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=1.35D-06 DE= 8.55D-11 OVMax= 3.22D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 1.00D+00 1.01D+00 4.57D-01 4.94D-01 8.19D-01 CP: 8.90D-01 6.35D-01 E= -2856.95905332653 Delta-E= 0.000000000064 Rises=F Damp=F DIIS: error= 6.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.95905332668 IErMin= 8 ErrMin= 6.45D-08 ErrMax= 6.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-12 BMatP= 4.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-04-0.489D-02-0.402D-02-0.485D-02 0.143D-01 0.139D+00 Coeff-Com: 0.361D+00 0.500D+00 Coeff: 0.570D-04-0.489D-02-0.402D-02-0.485D-02 0.143D-01 0.139D+00 Coeff: 0.361D+00 0.500D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.66D-09 MaxDP=3.90D-07 DE= 6.37D-11 OVMax= 9.09D-07 SCF Done: E(RB3LYP) = -2856.95905333 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0086 KE= 2.832631069064D+03 PE=-2.221062617756D+04 EE= 8.761927653809D+03 Leave Link 502 at Sat Mar 29 08:16:59 2014, MaxMem= 1048576000 cpu: 3263.1 (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 08:17:00 2014, MaxMem= 1048576000 cpu: 6.1 (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 08:17:00 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 08:18:45 2014, MaxMem= 1048576000 cpu: 841.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.47970564D+00-5.58721028D-02-6.02535625D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002658415 -0.003099358 -0.001393653 2 6 -0.000143554 0.002440604 -0.000276967 3 6 -0.000101827 -0.000607520 0.002046741 4 6 0.000628451 -0.000510090 0.001220175 5 6 0.000672545 0.000267768 -0.000734112 6 1 0.000596892 0.000690687 -0.001845615 7 1 -0.001675495 0.001303666 -0.000600568 8 1 -0.001099750 0.000469749 0.000326982 9 1 -0.001090531 -0.001370699 -0.001098834 10 8 0.000355949 -0.000797269 0.001553115 11 8 0.001356879 -0.002574311 -0.000420725 12 8 -0.001127565 -0.000347903 0.001882445 13 1 -0.002699681 -0.000297403 -0.003619364 14 8 -0.000135291 0.000320350 0.000141106 15 1 0.000459859 -0.000256376 0.000164349 16 6 0.009776666 0.004749866 -0.000393078 17 8 0.000323922 -0.001343195 -0.000309212 18 8 -0.006179992 -0.000733527 0.001741210 19 6 -0.002497678 0.000675250 0.000113957 20 1 0.000007200 -0.001719356 0.000898840 21 1 -0.000947734 0.000189261 -0.001256235 22 1 0.001655294 0.001331107 -0.000123450 23 6 -0.001421659 0.000564073 -0.001151041 24 6 -0.002661294 -0.001870693 0.001919397 25 6 0.001221204 -0.000903759 -0.001064376 26 6 0.002917906 -0.001585100 0.000278751 27 6 0.001839016 0.000870970 -0.001063528 28 1 0.001466674 0.000218273 0.001804568 29 1 0.001688894 0.002347690 -0.000751872 30 1 -0.001084833 0.001009920 0.002147355 31 1 -0.000683156 -0.000859727 0.001224340 32 1 0.000380242 0.002185192 -0.002086413 33 8 -0.000451859 -0.000676435 0.000284578 34 8 -0.000040754 0.000824133 0.000574108 35 8 -0.003846088 -0.002223477 -0.000237081 36 1 0.002740033 0.001102071 -0.000453484 37 8 0.003150688 0.001068602 0.000814810 38 1 -0.001495161 -0.000038162 -0.000015819 39 6 0.000843066 0.004441771 -0.000064331 40 8 0.000570588 -0.001344609 -0.000616173 41 8 -0.001299991 -0.002945434 0.000434912 42 6 0.000075958 0.000347860 0.000455966 43 1 0.000805363 0.000453652 -0.001515169 44 1 0.000736465 -0.000921354 0.000898463 45 1 -0.001456184 0.000152837 0.000053499 46 6 -0.000447565 0.000025876 0.001948170 47 6 0.000044188 -0.000056892 -0.001324279 48 6 0.000155124 0.001538270 -0.000959717 49 6 0.001524556 0.002580256 -0.000161639 50 6 -0.000387108 -0.001790073 0.002293753 51 1 0.000846018 -0.000449853 -0.001909419 52 1 0.000012871 -0.001929101 0.000358329 53 1 -0.002204480 -0.000841444 -0.001046005 54 1 0.000792095 -0.000117901 -0.002028562 55 1 -0.000113386 -0.000640018 0.002031127 56 8 0.000590678 0.001235197 -0.000227587 57 8 0.000420028 0.000695246 -0.000397036 58 8 -0.000828740 -0.000035109 0.000533609 59 1 -0.000425558 0.000085498 0.000368515 60 8 0.000200909 0.000159514 -0.000108056 61 1 0.000243343 -0.000488503 0.000018617 62 6 -0.000364044 -0.003369580 0.001921621 63 8 0.000446435 0.001090537 0.000673382 64 8 -0.000829157 0.001818592 -0.002248925 65 6 -0.000160714 -0.000897858 -0.000367325 66 1 0.000442195 0.000379602 -0.001345635 67 1 -0.001459866 0.000319176 0.000341196 68 1 0.001216047 -0.000026158 0.001407418 69 6 -0.000824153 0.001454207 -0.000351910 70 6 0.000167422 0.000284062 0.001064663 71 6 0.000847410 -0.000532705 0.001065660 72 6 -0.000994861 0.000675383 -0.001119003 73 6 -0.000433823 0.001104783 -0.001349309 74 1 0.001531420 -0.001347262 0.000977764 75 1 -0.001205884 0.000871447 -0.000744710 76 1 0.001466299 -0.000269748 0.001415518 77 1 -0.000614660 -0.000980598 0.001626278 78 1 -0.001621359 -0.000281462 -0.001097222 79 8 -0.000299829 -0.001564699 -0.000653775 80 8 0.001229154 -0.000008113 0.000586500 81 1 -0.000026981 0.000139663 -0.000489059 82 8 -0.000202928 -0.000062021 -0.000244201 83 1 -0.000143769 -0.000374021 -0.000365619 84 8 0.000074032 -0.000341325 -0.000162257 85 1 0.000561772 -0.000494912 0.000063294 86 6 0.001702312 0.003359646 0.002208066 87 8 0.000893865 0.000324639 -0.000345560 88 8 -0.002264063 -0.002632466 -0.000462458 89 1 0.000973496 0.000390642 -0.001282780 ------------------------------------------------------------------- Cartesian Forces: Max 0.009776666 RMS 0.001480628 Leave Link 716 at Sat Mar 29 08:18:45 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007756170 RMS 0.001241795 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 = .12418D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.18D-03 DEPred=-2.39D-03 R= 4.92D-01 Trust test= 4.92D-01 RLast= 5.34D-01 DXMaxT set to 2.12D-01 ITU= 0 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00316 0.00340 0.00450 0.00467 Eigenvalues --- 0.00482 0.00504 0.00531 0.00611 0.00655 Eigenvalues --- 0.00959 0.00972 0.01033 0.01055 0.01076 Eigenvalues --- 0.01190 0.01273 0.01290 0.01346 0.01359 Eigenvalues --- 0.01366 0.01381 0.01412 0.01452 0.01454 Eigenvalues --- 0.01470 0.01476 0.01497 0.01517 0.01520 Eigenvalues --- 0.01525 0.01531 0.01574 0.01612 0.01767 Eigenvalues --- 0.01902 0.02115 0.02161 0.02207 0.02216 Eigenvalues --- 0.02265 0.02388 0.02986 0.03028 0.03097 Eigenvalues --- 0.03246 0.03460 0.03699 0.03758 0.04215 Eigenvalues --- 0.04325 0.04448 0.04515 0.04601 0.04604 Eigenvalues --- 0.04690 0.04710 0.04747 0.04840 0.04847 Eigenvalues --- 0.04888 0.04920 0.04960 0.05086 0.05131 Eigenvalues --- 0.05198 0.05243 0.05447 0.05568 0.05635 Eigenvalues --- 0.05651 0.05879 0.05947 0.06014 0.06092 Eigenvalues --- 0.06330 0.06527 0.06533 0.06575 0.06647 Eigenvalues --- 0.06682 0.06768 0.06807 0.06926 0.06974 Eigenvalues --- 0.07088 0.07154 0.07298 0.07435 0.07628 Eigenvalues --- 0.08137 0.08186 0.08290 0.08679 0.09222 Eigenvalues --- 0.09322 0.09677 0.09991 0.10226 0.10245 Eigenvalues --- 0.10284 0.10628 0.10664 0.10681 0.10727 Eigenvalues --- 0.11163 0.11694 0.12104 0.12279 0.12400 Eigenvalues --- 0.12544 0.14952 0.15356 0.15563 0.15744 Eigenvalues --- 0.15957 0.15975 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16009 0.16027 0.16229 0.16697 Eigenvalues --- 0.16827 0.17062 0.17299 0.17358 0.17674 Eigenvalues --- 0.17946 0.18979 0.19366 0.19527 0.19698 Eigenvalues --- 0.19854 0.20208 0.20327 0.20789 0.20818 Eigenvalues --- 0.21284 0.21463 0.23012 0.23769 0.24794 Eigenvalues --- 0.24903 0.24965 0.24971 0.24989 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25005 0.25144 Eigenvalues --- 0.25717 0.25972 0.26186 0.26303 0.26464 Eigenvalues --- 0.26619 0.27067 0.27181 0.27252 0.27621 Eigenvalues --- 0.27788 0.27913 0.27955 0.28198 0.28479 Eigenvalues --- 0.28839 0.29481 0.30275 0.30346 0.30412 Eigenvalues --- 0.30464 0.30596 0.30605 0.30626 0.30695 Eigenvalues --- 0.30775 0.30816 0.30834 0.30874 0.30880 Eigenvalues --- 0.30907 0.31093 0.31158 0.31206 0.31268 Eigenvalues --- 0.31498 0.31565 0.31624 0.31731 0.31791 Eigenvalues --- 0.31870 0.31934 0.31939 0.31949 0.31961 Eigenvalues --- 0.32072 0.32849 0.33535 0.33596 0.37571 Eigenvalues --- 0.38257 0.38463 0.39598 0.40597 0.40691 Eigenvalues --- 0.40732 0.40906 0.41071 0.41169 0.41259 Eigenvalues --- 0.41294 0.41558 0.41799 0.42538 0.42737 Eigenvalues --- 0.42952 0.43117 0.43361 0.43532 0.43622 Eigenvalues --- 0.44070 0.44560 0.44955 0.46659 0.47356 Eigenvalues --- 0.49000 0.51839 0.52488 0.52646 0.53032 Eigenvalues --- 0.53249 0.53364 0.53434 0.53562 0.53748 Eigenvalues --- 0.53759 0.53944 0.54134 0.54451 0.54665 Eigenvalues --- 0.60178 0.62253 0.86857 0.89931 0.90157 Eigenvalues --- 0.90467 RFO step: Lambda=-3.82126856D-03 EMin= 2.63482318D-03 Quartic linear search produced a step of -0.27451. Iteration 1 RMS(Cart)= 0.12164825 RMS(Int)= 0.00204575 Iteration 2 RMS(Cart)= 0.00492291 RMS(Int)= 0.00018173 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00018170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018170 ITry= 1 IFail=0 DXMaxC= 6.15D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53174 -0.00008 -0.00041 0.00170 0.00129 2.53303 R2 2.57929 0.00060 0.00013 0.00327 0.00340 2.58269 R3 2.84843 -0.00073 -0.00138 -0.00002 -0.00140 2.84703 R4 2.90333 0.00323 0.00177 -0.00570 -0.00391 2.89942 R5 2.06947 0.00201 0.00150 0.00891 0.01041 2.07988 R6 2.68757 0.00156 0.00000 0.00548 0.00547 2.69304 R7 2.66204 0.00532 0.00133 0.00876 0.01009 2.67213 R8 2.89917 0.00089 0.00109 0.00074 0.00183 2.90100 R9 2.07302 0.00187 0.00132 0.00755 0.00886 2.08189 R10 2.66095 -0.00254 -0.00007 -0.00269 -0.00276 2.65819 R11 2.84417 -0.00108 -0.00138 -0.00148 -0.00286 2.84131 R12 2.07145 0.00188 0.00144 0.00712 0.00856 2.08002 R13 2.71515 -0.00038 -0.00033 -0.00255 -0.00288 2.71227 R14 2.04753 0.00116 0.00053 0.00419 0.00472 2.05225 R15 2.69967 0.00473 0.00104 0.00391 0.00495 2.70462 R16 1.85442 -0.00122 -0.00075 -0.00092 -0.00167 1.85274 R17 1.83405 -0.00033 0.00000 -0.00143 -0.00144 1.83261 R18 2.54975 -0.00022 -0.00086 0.00323 0.00237 2.55212 R19 2.28209 0.00424 0.00160 0.00369 0.00528 2.28737 R20 2.72275 -0.00080 -0.00042 -0.00250 -0.00293 2.71982 R21 2.05732 0.00192 0.00090 0.00757 0.00847 2.06579 R22 2.06488 0.00151 0.00077 0.00576 0.00652 2.07141 R23 2.05528 0.00191 0.00132 0.00636 0.00768 2.06296 R24 2.92184 0.00023 0.00058 -0.00256 -0.00199 2.91985 R25 2.06585 0.00221 0.00133 0.00801 0.00935 2.07520 R26 2.70554 -0.00061 -0.00038 -0.00026 -0.00063 2.70491 R27 2.87982 -0.00010 -0.00074 -0.00111 -0.00185 2.87796 R28 2.94802 -0.00213 -0.00022 -0.00538 -0.00559 2.94243 R29 2.05609 0.00295 0.00126 0.01255 0.01381 2.06990 R30 2.69747 -0.00024 0.00009 -0.00175 -0.00166 2.69581 R31 2.65719 0.00082 0.00123 -0.00177 -0.00055 2.65664 R32 2.91262 -0.00070 0.00033 -0.00001 0.00033 2.91295 R33 2.06019 0.00263 0.00128 0.01008 0.01136 2.07154 R34 2.68209 -0.00061 -0.00025 -0.00234 -0.00259 2.67950 R35 2.93825 0.00188 0.00042 -0.00007 0.00034 2.93860 R36 2.05549 0.00249 0.00154 0.01046 0.01201 2.06750 R37 2.70742 -0.00061 -0.00110 -0.00003 -0.00113 2.70629 R38 2.05198 0.00156 0.00139 0.00397 0.00536 2.05734 R39 2.70057 0.00079 0.00041 0.00086 0.00127 2.70184 R40 1.83115 0.00008 0.00004 -0.00075 -0.00071 1.83044 R41 1.83909 -0.00047 -0.00003 -0.00139 -0.00142 1.83767 R42 2.52337 0.00106 0.00059 0.00281 0.00341 2.52678 R43 2.28881 0.00287 0.00081 0.00457 0.00538 2.29418 R44 2.72237 -0.00002 -0.00059 0.00110 0.00051 2.72288 R45 2.05463 0.00171 0.00085 0.00710 0.00795 2.06258 R46 2.06093 0.00146 0.00075 0.00588 0.00663 2.06756 R47 2.06120 0.00143 0.00072 0.00584 0.00655 2.06775 R48 2.90683 -0.00010 -0.00007 -0.00466 -0.00472 2.90211 R49 2.06852 0.00204 0.00138 0.00727 0.00865 2.07717 R50 2.71659 -0.00024 -0.00021 0.00009 -0.00010 2.71649 R51 2.87721 -0.00064 -0.00085 -0.00232 -0.00316 2.87405 R52 2.93733 0.00131 0.00011 0.00487 0.00498 2.94231 R53 2.05970 0.00211 0.00156 0.00725 0.00881 2.06851 R54 2.70010 0.00044 -0.00057 0.00274 0.00218 2.70229 R55 2.65021 0.00117 0.00148 -0.00111 0.00037 2.65057 R56 2.90157 0.00031 0.00088 -0.00141 -0.00055 2.90102 R57 2.06847 0.00194 0.00111 0.00789 0.00900 2.07747 R58 2.67361 -0.00126 0.00025 -0.00420 -0.00395 2.66966 R59 2.96373 -0.00142 0.00182 -0.00925 -0.00744 2.95629 R60 2.05799 0.00235 0.00142 0.00907 0.01049 2.06848 R61 2.69065 -0.00021 -0.00099 0.00008 -0.00091 2.68973 R62 2.05772 0.00185 0.00107 0.00746 0.00853 2.06625 R63 2.69890 0.00088 0.00085 -0.00056 0.00028 2.69918 R64 1.84225 -0.00042 -0.00034 0.00028 -0.00006 1.84219 R65 1.83573 -0.00031 0.00003 -0.00123 -0.00120 1.83454 R66 2.53693 0.00111 0.00062 0.00197 0.00259 2.53952 R67 2.28521 0.00285 0.00084 0.00459 0.00543 2.29064 R68 2.72883 -0.00022 -0.00030 -0.00066 -0.00095 2.72787 R69 2.06064 0.00145 0.00071 0.00602 0.00672 2.06736 R70 2.05952 0.00152 0.00072 0.00621 0.00694 2.06646 R71 2.05401 0.00181 0.00089 0.00741 0.00829 2.06230 R72 2.92295 0.00097 -0.00018 0.00337 0.00319 2.92614 R73 2.06509 0.00219 0.00133 0.00835 0.00967 2.07476 R74 2.70562 -0.00142 -0.00038 -0.00396 -0.00434 2.70129 R75 2.92755 -0.00132 -0.00215 0.00079 -0.00137 2.92618 R76 2.91380 -0.00003 -0.00058 0.00000 -0.00058 2.91322 R77 2.06556 0.00194 0.00107 0.00820 0.00927 2.07483 R78 2.75610 0.00004 -0.00038 0.00030 -0.00008 2.75602 R79 2.59198 0.00085 0.00086 0.00066 0.00151 2.59349 R80 2.91224 0.00017 0.00095 -0.00277 -0.00182 2.91042 R81 2.07126 0.00164 0.00097 0.00663 0.00760 2.07886 R82 2.69283 -0.00073 -0.00024 -0.00163 -0.00187 2.69096 R83 2.89978 -0.00015 -0.00011 0.00059 0.00048 2.90027 R84 2.06547 0.00203 0.00132 0.00827 0.00959 2.07506 R85 2.67415 -0.00083 -0.00045 -0.00261 -0.00306 2.67109 R86 2.06529 0.00197 0.00110 0.00770 0.00880 2.07409 R87 1.84486 -0.00028 -0.00055 0.00056 0.00001 1.84487 R88 1.83457 -0.00041 -0.00012 -0.00107 -0.00118 1.83339 R89 1.85082 -0.00059 -0.00029 -0.00105 -0.00134 1.84948 R90 2.52404 0.00246 0.00096 0.00397 0.00494 2.52898 R91 2.28455 0.00339 0.00101 0.00495 0.00596 2.29052 R92 1.85925 0.00065 0.00004 0.00050 0.00054 1.85979 A1 2.16420 0.00093 0.00179 -0.00193 -0.00013 2.16407 A2 2.12335 0.00025 -0.00125 0.00549 0.00424 2.12758 A3 1.99556 -0.00117 -0.00054 -0.00349 -0.00405 1.99152 A4 1.89993 -0.00329 -0.00203 -0.00585 -0.00794 1.89199 A5 1.96710 -0.00055 0.00369 -0.01308 -0.00937 1.95773 A6 1.95098 0.00776 0.00095 0.00067 0.00162 1.95261 A7 1.88618 0.00126 -0.00008 -0.00296 -0.00319 1.88299 A8 1.85892 -0.00189 -0.00145 0.00467 0.00323 1.86216 A9 1.89654 -0.00354 -0.00142 0.01730 0.01589 1.91244 A10 1.90651 -0.00019 0.00406 -0.01070 -0.00663 1.89988 A11 1.86293 -0.00022 -0.00134 0.00481 0.00343 1.86636 A12 1.96701 0.00292 0.00101 0.00197 0.00301 1.97003 A13 1.87574 0.00038 -0.00107 0.00219 0.00113 1.87687 A14 1.88887 -0.00188 -0.00096 0.00265 0.00169 1.89057 A15 1.96031 -0.00106 -0.00163 -0.00130 -0.00293 1.95738 A16 1.94196 0.00060 0.00203 -0.00415 -0.00217 1.93979 A17 1.86031 0.00000 -0.00128 0.01241 0.01114 1.87145 A18 1.85459 0.00007 0.00143 -0.00819 -0.00679 1.84781 A19 1.91217 0.00001 -0.00119 0.00466 0.00342 1.91559 A20 1.95753 -0.00051 -0.00041 -0.00189 -0.00228 1.95525 A21 1.93439 -0.00013 -0.00054 -0.00253 -0.00304 1.93135 A22 2.13133 -0.00014 0.00054 -0.00444 -0.00389 2.12744 A23 2.05525 0.00048 0.00065 0.00395 0.00459 2.05984 A24 2.09642 -0.00033 -0.00124 0.00065 -0.00060 2.09582 A25 2.03432 0.00013 0.00119 -0.00363 -0.00243 2.03190 A26 2.11596 0.00454 0.00116 0.02203 0.02319 2.13914 A27 1.88293 -0.00431 -0.00081 -0.00934 -0.01015 1.87278 A28 1.88097 -0.00009 0.00065 -0.00296 -0.00231 1.87866 A29 2.08714 -0.00248 -0.00305 0.00138 -0.00392 2.08322 A30 2.10688 0.00183 0.00066 0.01348 0.01186 2.11874 A31 2.08639 0.00101 0.00301 -0.00741 -0.00664 2.07975 A32 2.16488 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-0.53723 D106 -0.43952 0.00035 -0.01100 0.03190 0.02090 -0.41863 D107 1.60101 -0.00026 -0.00842 0.02991 0.02148 1.62250 D108 -2.58246 -0.00113 -0.01062 0.02585 0.01522 -2.56725 D109 1.45087 0.00117 -0.00524 0.04002 0.03476 1.48563 D110 -0.72333 0.00087 -0.00546 0.03813 0.03268 -0.69066 D111 -2.79467 0.00035 -0.00619 0.03753 0.03134 -2.76333 D112 2.23657 0.00054 -0.00446 0.03047 0.02604 2.26262 D113 -1.97231 0.00057 -0.00680 0.03865 0.03181 -1.94050 D114 0.12858 0.00059 -0.00691 0.04834 0.04145 0.17003 D115 -3.11936 -0.00038 -0.00072 -0.01510 -0.01568 -3.13504 D116 0.02446 0.00024 -0.00071 0.01600 0.01514 0.03961 D117 -3.12919 0.00001 -0.00020 0.00123 0.00103 -3.12817 D118 -1.03913 -0.00007 -0.00050 0.00115 0.00065 -1.03848 D119 1.06681 0.00011 -0.00003 0.00196 0.00193 1.06874 D120 -2.78444 0.00011 -0.01525 0.05067 0.03537 -2.74908 D121 1.42771 -0.00001 -0.01247 0.03549 0.02302 1.45073 D122 -0.67619 0.00029 -0.01276 0.03821 0.02545 -0.65075 D123 1.44010 -0.00021 -0.01575 0.05096 0.03520 1.47530 D124 -0.63093 -0.00033 -0.01296 0.03579 0.02285 -0.60807 D125 -2.73483 -0.00003 -0.01325 0.03850 0.02528 -2.70955 D126 -0.72854 0.00005 -0.01263 0.04288 0.03024 -0.69830 D127 -2.79957 -0.00007 -0.00985 0.02770 0.01789 -2.78168 D128 1.37971 0.00023 -0.01014 0.03042 0.02032 1.40003 D129 1.32174 0.00043 0.00424 -0.01197 -0.00772 1.31402 D130 -0.73168 0.00014 0.00252 -0.00673 -0.00421 -0.73589 D131 -2.77422 -0.00028 0.00335 -0.01951 -0.01614 -2.79036 D132 2.54966 -0.00008 0.01230 -0.04722 -0.03494 2.51472 D133 -0.64833 -0.00049 0.00858 -0.06351 -0.05494 -0.70326 D134 -1.66052 -0.00026 0.01571 -0.06176 -0.04608 -1.70661 D135 1.42467 -0.00067 0.01199 -0.07805 -0.06608 1.35859 D136 0.40480 0.00004 0.01466 -0.05207 -0.03738 0.36742 D137 -2.79319 -0.00037 0.01094 -0.06836 -0.05738 -2.85056 D138 1.60246 0.00005 -0.00351 0.00304 -0.00048 1.60198 D139 -0.44384 -0.00028 -0.00443 0.00230 -0.00213 -0.44596 D140 -2.58336 -0.00046 -0.00356 -0.00094 -0.00451 -2.58787 D141 -0.42995 0.00017 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-0.00006 -0.00788 0.02312 0.01524 -1.09433 D160 0.98432 -0.00022 -0.00703 0.02309 0.01606 1.00037 D161 3.01066 -0.00038 -0.00876 0.02604 0.01724 3.02790 D162 1.15150 0.00010 0.00407 -0.00698 -0.00290 1.14860 D163 -3.02308 0.00012 0.00617 -0.01521 -0.00905 -3.03213 D164 -0.95329 -0.00012 0.00405 -0.01015 -0.00611 -0.95940 D165 -2.55635 0.00024 0.01669 -0.04674 -0.03005 -2.58640 D166 -0.48103 -0.00013 0.01489 -0.04503 -0.03013 -0.51116 D167 1.62427 -0.00021 0.01596 -0.05478 -0.03882 1.58545 D168 1.63983 -0.00019 0.01786 -0.05988 -0.04202 1.59782 D169 -2.56803 -0.00056 0.01607 -0.05817 -0.04210 -2.61013 D170 -0.46273 -0.00065 0.01713 -0.06792 -0.05079 -0.51352 D171 -0.41729 -0.00006 0.01803 -0.05978 -0.04176 -0.45905 D172 1.65803 -0.00043 0.01624 -0.05807 -0.04184 1.61619 D173 -2.51985 -0.00052 0.01730 -0.06782 -0.05054 -2.57038 D174 1.50729 -0.00042 -0.00210 -0.00138 -0.00352 1.50378 D175 -0.64829 -0.00030 -0.00450 0.01058 0.00610 -0.64219 D176 -2.73034 -0.00005 -0.00515 0.01321 0.00806 -2.72228 D177 2.64502 0.00125 0.00035 0.04365 0.04401 2.68903 D178 -1.54591 0.00065 -0.00005 0.03990 0.03985 -1.50606 D179 0.57075 0.00038 -0.00042 0.03732 0.03691 0.60766 D180 3.12457 -0.00019 -0.00242 -0.00669 -0.00913 3.11544 D181 0.04053 0.00021 0.00118 0.01011 0.01131 0.05184 D182 -1.08888 0.00000 -0.00125 0.00464 0.00339 -1.08548 D183 1.01844 0.00008 -0.00082 0.00470 0.00388 1.02232 D184 3.10418 0.00003 -0.00084 0.00437 0.00353 3.10771 D185 -2.57632 -0.00031 -0.00318 0.00679 0.00359 -2.57273 D186 1.59194 0.00008 -0.00313 0.00816 0.00502 1.59697 D187 -0.50172 0.00027 -0.00269 0.01087 0.00818 -0.49354 D188 1.68534 -0.00072 -0.00508 0.01029 0.00522 1.69056 D189 -0.42957 -0.00034 -0.00502 0.01166 0.00665 -0.42293 D190 -2.52323 -0.00014 -0.00459 0.01437 0.00980 -2.51343 D191 -0.52078 0.00035 -0.00149 0.01042 0.00894 -0.51184 D192 -2.63569 0.00073 -0.00143 0.01179 0.01037 -2.62533 D193 1.55383 0.00093 -0.00100 0.01451 0.01352 1.56735 D194 -0.67708 0.00010 0.00523 -0.01513 -0.00990 -0.68698 D195 -2.72677 -0.00028 0.00336 -0.01731 -0.01394 -2.74070 D196 1.55092 0.00082 0.00304 -0.00812 -0.00509 1.54582 D197 2.46485 -0.00017 -0.00344 0.00439 0.00095 2.46580 D198 -0.69709 -0.00040 -0.00372 -0.00650 -0.01024 -0.70733 D199 -1.75341 0.00059 -0.00192 0.01236 0.01045 -1.74296 D200 1.36784 0.00036 -0.00220 0.00148 -0.00075 1.36709 D201 0.23192 -0.00042 -0.00188 0.00165 -0.00018 0.23173 D202 -2.93002 -0.00065 -0.00216 -0.00923 -0.01138 -2.94140 D203 1.56385 0.00013 -0.00247 0.01258 0.01010 1.57395 D204 -0.53268 -0.00010 -0.00321 0.01094 0.00773 -0.52495 D205 -2.60483 0.00006 -0.00275 0.01266 0.00991 -2.59492 D206 -0.49822 -0.00003 -0.00339 0.01396 0.01057 -0.48765 D207 -2.59475 -0.00026 -0.00412 0.01232 0.00820 -2.58656 D208 1.61628 -0.00010 -0.00367 0.01404 0.01038 1.62666 D209 -2.60802 0.00046 -0.00357 0.02220 0.01862 -2.58939 D210 1.57864 0.00023 -0.00431 0.02056 0.01625 1.59489 D211 -0.49351 0.00039 -0.00385 0.02228 0.01843 -0.47508 D212 1.18608 0.00012 -0.00088 0.00313 0.00223 1.18831 D213 -0.90257 0.00025 -0.00112 0.00583 0.00470 -0.89787 D214 -2.93990 0.00015 -0.00085 0.00281 0.00195 -2.93795 D215 0.59468 -0.00023 0.00857 -0.03672 -0.02817 0.56652 D216 2.72765 -0.00013 0.00780 -0.03266 -0.02485 2.70280 D217 -1.52093 0.00003 0.00858 -0.03447 -0.02589 -1.54682 D218 -0.56062 -0.00048 0.00308 -0.01980 -0.01670 -0.57733 D219 1.47263 -0.00007 0.00326 -0.01646 -0.01319 1.45943 D220 -2.79914 0.00003 0.00313 -0.01462 -0.01149 -2.81063 D221 1.52941 -0.00037 0.00272 -0.01780 -0.01508 1.51433 D222 -2.72052 0.00003 0.00290 -0.01446 -0.01157 -2.73209 D223 -0.70910 0.00013 0.00276 -0.01263 -0.00987 -0.71897 D224 -2.63925 -0.00029 0.00353 -0.01875 -0.01521 -2.65446 D225 -0.60599 0.00012 0.00371 -0.01541 -0.01170 -0.61770 D226 1.40543 0.00021 0.00357 -0.01358 -0.01000 1.39542 D227 -3.03362 0.00002 -0.00069 0.00326 0.00257 -3.03105 D228 -0.90581 -0.00012 -0.00107 0.00116 0.00008 -0.90574 D229 1.19722 0.00013 0.00035 0.00231 0.00266 1.19988 D230 -1.04083 -0.00018 -0.00093 0.00802 0.00709 -1.03375 D231 1.04702 0.00037 0.00073 0.00669 0.00741 1.05443 D232 3.13283 0.00027 -0.00001 0.00843 0.00842 3.14125 D233 -3.06811 -0.00042 -0.00108 0.00249 0.00141 -3.06670 D234 -0.98026 0.00013 0.00057 0.00116 0.00174 -0.97853 D235 1.10555 0.00003 -0.00016 0.00291 0.00275 1.10829 D236 1.17239 -0.00009 0.00011 0.00081 0.00092 1.17331 D237 -3.02295 0.00045 0.00177 -0.00052 0.00125 -3.02170 D238 -0.93714 0.00035 0.00103 0.00122 0.00226 -0.93488 D239 1.11096 0.00000 0.00342 -0.00668 -0.00326 1.10769 D240 -1.09902 0.00022 0.00269 0.00019 0.00289 -1.09613 D241 3.12936 0.00024 0.00356 -0.00204 0.00153 3.13089 D242 -0.01321 -0.00022 0.00130 -0.01501 -0.01367 -0.02688 D243 -3.13456 -0.00001 0.00156 -0.00440 -0.00289 -3.13745 Item Value Threshold Converged? Maximum Force 0.007756 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.615167 0.001800 NO RMS Displacement 0.122101 0.001200 NO Predicted change in Energy=-2.664482D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 08:18:46 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 -7.481551 -0.032550 1.021751 2 6 0 -5.964547 -0.068173 -0.802909 3 6 0 -6.689675 1.147757 -1.394350 4 6 0 -8.194037 1.009324 -1.121588 5 6 0 -8.448867 0.522049 0.277809 6 1 0 -6.545157 1.107977 -2.485792 7 1 0 -8.642737 2.005356 -1.256207 8 1 0 -9.435622 0.626218 0.719254 9 1 0 -6.346904 -0.974652 -1.296341 10 8 0 -6.193579 -0.202268 0.597256 11 8 0 -4.573550 -0.025338 -1.053457 12 8 0 -6.251042 2.366320 -0.845366 13 1 0 -5.339175 2.521193 -1.170563 14 8 0 -8.689341 0.093150 -2.109163 15 1 0 -9.606356 -0.121113 -1.877559 16 6 0 -7.736315 -0.519506 2.424522 17 8 0 -7.096872 -1.623001 2.868737 18 8 0 -8.546995 0.021512 3.142313 19 6 0 -6.464874 -2.570405 1.988681 20 1 0 -6.422415 -3.499235 2.563566 21 1 0 -7.066508 -2.729561 1.086334 22 1 0 -5.458000 -2.256248 1.707163 23 6 0 -2.334274 -0.479254 -0.365423 24 6 0 -0.877077 1.368446 -0.629909 25 6 0 -1.840410 2.131734 0.326040 26 6 0 -3.298039 1.837485 -0.079975 27 6 0 -3.619018 0.316377 -0.043260 28 1 0 -1.774190 -0.673193 0.559036 29 1 0 -1.678426 3.208741 0.201536 30 1 0 -3.963334 2.367500 0.608110 31 1 0 -3.978821 0.037065 0.945575 32 1 0 -0.536413 2.005208 -1.453474 33 8 0 -1.522047 0.271208 -1.274236 34 8 0 0.220921 0.935133 0.133641 35 8 0 -1.630061 1.844597 1.698568 36 1 0 -1.142501 1.010301 1.765431 37 8 0 -3.559100 2.399381 -1.371115 38 1 0 -3.266046 1.747379 -2.030417 39 6 0 -2.683773 -1.859964 -0.904753 40 8 0 -2.225514 -2.090089 -2.139628 41 8 0 -3.294174 -2.665619 -0.232298 42 6 0 -2.546046 -3.385134 -2.683935 43 1 0 -2.088894 -3.403695 -3.674881 44 1 0 -2.135505 -4.177786 -2.051303 45 1 0 -3.631206 -3.506436 -2.754632 46 6 0 2.597463 0.880002 -0.267760 47 6 0 3.605865 -1.030520 0.681838 48 6 0 2.675825 -1.831544 -0.276102 49 6 0 1.254455 -1.258512 -0.186420 50 6 0 1.237492 0.249638 -0.601799 51 1 0 3.287167 0.652881 -1.092952 52 1 0 2.653204 -2.872647 0.076269 53 1 0 0.595089 -1.818669 -0.856939 54 1 0 1.047770 0.338825 -1.674927 55 1 0 3.650167 -1.498815 1.670223 56 8 0 3.108181 0.285503 0.937295 57 8 0 4.883683 -0.954552 0.108462 58 8 0 3.091995 -1.761690 -1.624328 59 1 0 3.950549 -2.220861 -1.673018 60 8 0 0.759818 -1.458361 1.133167 61 1 0 1.061706 -0.705067 1.665947 62 6 0 2.521097 2.395257 -0.161697 63 8 0 3.326816 2.896292 0.790003 64 8 0 1.860489 3.069360 -0.922291 65 6 0 3.316892 4.334899 0.908694 66 1 0 3.672832 4.793891 -0.018384 67 1 0 2.303873 4.686927 1.122378 68 1 0 3.988878 4.559398 1.738764 69 6 0 7.202706 -1.647276 0.150785 70 6 0 7.417621 0.601610 -0.687126 71 6 0 6.764657 1.260253 0.544292 72 6 0 6.403874 0.218963 1.620187 73 6 0 6.005697 -1.116595 0.977368 74 1 0 7.805337 -2.295345 0.800605 75 1 0 5.848494 1.774903 0.218767 76 1 0 7.312696 0.039663 2.209820 77 1 0 5.753248 -1.843347 1.760144 78 1 0 6.647003 0.323065 -1.417920 79 8 0 8.100435 -0.618665 -0.272765 80 8 0 8.334086 1.409738 -1.312063 81 1 0 8.748821 1.956698 -0.617857 82 8 0 7.698911 2.205832 1.054989 83 1 0 7.339366 2.551976 1.886960 84 8 0 5.445774 0.729020 2.525620 85 1 0 4.621707 0.910449 2.029785 86 6 0 6.774046 -2.507098 -1.063591 87 8 0 7.521845 -2.303262 -2.154571 88 8 0 5.872195 -3.316414 -1.034741 89 1 0 8.180029 -1.608482 -1.925137 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1337319 0.0223207 0.0212481 Leave Link 202 at Sat Mar 29 08:18:46 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 7755.9081427456 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 08:18:46 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= 1.02D-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= 685 685 692 708 725 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 08:18:50 2014, MaxMem= 1048576000 cpu: 29.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 08:18:50 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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.006591 0.006573 -0.008099 Rot= 0.999999 -0.001598 -0.000270 -0.000004 Ang= -0.19 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= -2856.85582083390 Leave Link 401 at Sat Mar 29 08:18:56 2014, MaxMem= 1048576000 cpu: 52.3 (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= -2856.90450463819 DIIS: error= 3.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90450463819 IErMin= 1 ErrMin= 3.61D-03 ErrMax= 3.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-02 BMatP= 3.10D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.355 Goal= None Shift= 0.000 GapD= 1.355 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.57D-04 MaxDP=4.21D-02 OVMax= 3.09D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.57D-04 CP: 9.99D-01 E= -2856.95993346926 Delta-E= -0.055428831072 Rises=F Damp=F DIIS: error= 5.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95993346926 IErMin= 2 ErrMin= 5.30D-04 ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-04 BMatP= 3.10D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: -0.532D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.529D-01 0.105D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.63D-05 MaxDP=6.59D-03 DE=-5.54D-02 OVMax= 7.92D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.16D-05 CP: 9.99D-01 1.07D+00 E= -2856.95978399763 Delta-E= 0.000149471633 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95993346926 IErMin= 2 ErrMin= 5.30D-04 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 6.69D-04 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01 Coeff-Com: -0.480D-01 0.650D+00 0.398D+00 Coeff-En: 0.000D+00 0.553D+00 0.447D+00 Coeff: -0.107D-01 0.575D+00 0.436D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.67D-05 MaxDP=6.31D-03 DE= 1.49D-04 OVMax= 8.01D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.28D-05 CP: 9.99D-01 1.08D+00 3.42D-01 E= -2856.96065089090 Delta-E= -0.000866893273 Rises=F Damp=F DIIS: error= 5.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96065089090 IErMin= 2 ErrMin= 5.30D-04 ErrMax= 5.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 6.69D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.60D-03 Coeff-Com: -0.176D-01 0.197D+00 0.289D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.147D+00 0.853D+00 Coeff: -0.175D-01 0.196D+00 0.289D+00 0.533D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.14D-03 DE=-8.67D-04 OVMax= 3.17D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.27D-06 CP: 9.99D-01 1.08D+00 4.95D-01 6.32D-01 E= -2856.96078502767 Delta-E= -0.000134136770 Rises=F Damp=F DIIS: error= 8.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96078502767 IErMin= 5 ErrMin= 8.75D-05 ErrMax= 8.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.84D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.523D-01 0.139D+00 0.337D+00 0.478D+00 Coeff: -0.570D-02 0.523D-01 0.139D+00 0.337D+00 0.478D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=3.82D-04 DE=-1.34D-04 OVMax= 7.07D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96062073951 Delta-E= 0.000164288158 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96062073951 IErMin= 1 ErrMin= 7.42D-05 ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-06 BMatP= 7.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=3.82D-04 DE= 1.64D-04 OVMax= 4.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.96062620355 Delta-E= -0.000005464040 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96062620355 IErMin= 2 ErrMin= 4.57D-05 ErrMax= 4.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 7.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D+00 0.726D+00 Coeff: 0.274D+00 0.726D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=3.66D-04 DE=-5.46D-06 OVMax= 7.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.11D-06 CP: 1.00D+00 9.99D-01 E= -2856.96062538302 Delta-E= 0.000000820533 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96062620355 IErMin= 2 ErrMin= 4.57D-05 ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-02 0.549D+00 0.447D+00 Coeff: 0.418D-02 0.549D+00 0.447D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.34D-04 DE= 8.21D-07 OVMax= 4.52D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.53D-07 CP: 1.00D+00 1.01D+00 4.38D-01 E= -2856.96062779327 Delta-E= -0.000002410256 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96062779327 IErMin= 4 ErrMin= 9.00D-06 ErrMax= 9.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-02 0.331D+00 0.287D+00 0.386D+00 Coeff: -0.482D-02 0.331D+00 0.287D+00 0.386D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=4.23D-05 DE=-2.41D-06 OVMax= 5.64D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.01D+00 4.63D-01 4.79D-01 E= -2856.96062787235 Delta-E= -0.000000079073 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96062787235 IErMin= 5 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.136D+00 0.120D+00 0.203D+00 0.544D+00 Coeff: -0.278D-02 0.136D+00 0.120D+00 0.203D+00 0.544D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=5.91D-06 DE=-7.91D-08 OVMax= 8.28D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 1.01D+00 4.63D-01 4.95D-01 7.52D-01 E= -2856.96062787455 Delta-E= -0.000000002199 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96062787455 IErMin= 6 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-03 0.314D-01 0.280D-01 0.566D-01 0.234D+00 0.651D+00 Coeff: -0.802D-03 0.314D-01 0.280D-01 0.566D-01 0.234D+00 0.651D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=1.96D-06 DE=-2.20D-09 OVMax= 4.13D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.01D+00 4.63D-01 4.98D-01 7.87D-01 CP: 8.94D-01 E= -2856.96062787491 Delta-E= -0.000000000358 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96062787491 IErMin= 7 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-04-0.109D-02-0.836D-03 0.430D-02 0.634D-01 0.417D+00 Coeff-Com: 0.518D+00 Coeff: -0.817D-04-0.109D-02-0.836D-03 0.430D-02 0.634D-01 0.417D+00 Coeff: 0.518D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.01D-06 DE=-3.58D-10 OVMax= 2.39D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.50D-09 CP: 1.00D+00 1.01D+00 4.63D-01 5.02D-01 7.99D-01 CP: 9.33D-01 6.06D-01 E= -2856.96062787452 Delta-E= 0.000000000387 Rises=F Damp=F DIIS: error= 6.90D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96062787491 IErMin= 8 ErrMin= 6.90D-08 ErrMax= 6.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-12 BMatP= 5.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-04-0.507D-02-0.443D-02-0.546D-02 0.516D-02 0.159D+00 Coeff-Com: 0.314D+00 0.537D+00 Coeff: 0.604D-04-0.507D-02-0.443D-02-0.546D-02 0.516D-02 0.159D+00 Coeff: 0.314D+00 0.537D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=3.39D-07 DE= 3.87D-10 OVMax= 6.12D-07 SCF Done: E(RB3LYP) = -2856.96062787 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0087 KE= 2.832432790133D+03 PE=-2.220383076545D+04 EE= 8.758529204695D+03 Leave Link 502 at Sat Mar 29 08:25:00 2014, MaxMem= 1048576000 cpu: 2899.5 (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 08:25:01 2014, MaxMem= 1048576000 cpu: 6.2 (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 08:25:01 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 08:26:56 2014, MaxMem= 1048576000 cpu: 915.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.58627913D+00-5.17209173D-02-5.48307165D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002257226 0.000485514 0.000876920 2 6 -0.000328262 -0.000215069 -0.000639282 3 6 -0.001092093 0.000946541 -0.001063950 4 6 0.000999050 0.001412904 -0.000131933 5 6 -0.001003914 0.000234204 0.001183905 6 1 -0.000000068 0.000135717 0.000984399 7 1 0.000379141 -0.001008587 0.000020686 8 1 0.000722084 -0.000043254 -0.000052020 9 1 0.001489173 0.001008976 0.000392123 10 8 0.003430980 0.000930548 -0.000292231 11 8 -0.000175062 -0.003289282 0.000732676 12 8 -0.001716681 -0.000248782 0.001601143 13 1 -0.000401321 0.000325956 -0.001458204 14 8 -0.000819979 -0.000105620 -0.000646961 15 1 -0.000397523 -0.000642757 0.000014601 16 6 -0.007009649 -0.004115068 -0.001002185 17 8 0.003079799 0.001562086 -0.000253228 18 8 0.001879168 0.002813670 -0.000603803 19 6 0.000046045 -0.001176574 -0.000278625 20 1 -0.000104765 0.000733664 -0.000803129 21 1 0.000994734 -0.000221032 0.000744144 22 1 -0.000690076 -0.000846688 0.000377256 23 6 -0.000903171 -0.000236618 0.000153182 24 6 -0.001986808 0.000475019 -0.002414127 25 6 0.001434696 0.002943735 -0.001172003 26 6 -0.000529869 0.002254813 0.003142590 27 6 -0.001735911 0.000237290 0.000196978 28 1 -0.000262193 0.000589488 -0.000950233 29 1 0.000776050 -0.001111161 -0.000919799 30 1 0.001153981 -0.001061851 -0.000359613 31 1 -0.001360840 -0.000549104 -0.000300154 32 1 -0.000666691 -0.000746066 0.001553369 33 8 -0.000900648 0.000212680 0.000864224 34 8 -0.000204560 -0.001146267 0.000624809 35 8 -0.004680504 -0.002804707 0.000907702 36 1 0.003365016 0.001110471 -0.000124178 37 8 0.003474417 0.000413389 -0.000336955 38 1 -0.000874623 -0.000246709 -0.000622559 39 6 0.000228441 -0.003307040 0.001344476 40 8 0.000358985 0.000894634 -0.000504933 41 8 -0.000140650 0.002153571 -0.001034543 42 6 -0.000093751 -0.000430792 -0.000052242 43 1 -0.000499085 0.000053730 0.001073165 44 1 -0.000421636 0.000638590 -0.000571224 45 1 0.000966229 -0.000043513 0.000012719 46 6 0.001276982 -0.000127760 -0.000220068 47 6 0.001148316 -0.001077797 0.001464251 48 6 -0.000497709 -0.000259693 -0.000178869 49 6 -0.000787774 -0.000039420 -0.001550371 50 6 -0.000872487 -0.000961621 -0.000610190 51 1 -0.000465493 0.000940943 0.000780098 52 1 -0.000094416 0.000980620 -0.000216802 53 1 0.000949093 0.000500266 0.001019974 54 1 0.000661907 -0.000740275 0.001007189 55 1 -0.000034967 0.000071855 -0.001051329 56 8 -0.001325887 0.001751603 -0.000801412 57 8 -0.000748489 -0.001621518 -0.000911325 58 8 0.001153810 -0.000633479 0.000418081 59 1 0.000498155 0.000607312 -0.000706986 60 8 -0.001868955 0.001312388 0.000064688 61 1 0.000620171 -0.000299585 0.000711898 62 6 0.001643311 0.002197909 -0.001868106 63 8 -0.001103869 -0.001289352 0.000321736 64 8 0.000680718 -0.001221795 0.001059058 65 6 0.000148782 0.000635579 0.000208103 66 1 -0.000370749 -0.000283016 0.000894356 67 1 0.000969908 -0.000131659 -0.000146912 68 1 -0.000776468 -0.000097401 -0.000930121 69 6 0.001145591 -0.001452586 -0.000047742 70 6 0.000638082 -0.000372552 -0.000567591 71 6 -0.000008548 0.000859156 -0.000407654 72 6 0.001070784 0.000130267 0.000689241 73 6 0.000384371 -0.000609078 0.000664828 74 1 -0.000999394 0.000317137 -0.000603900 75 1 0.000774840 -0.000662107 0.000156137 76 1 -0.000960070 0.000327562 -0.000801847 77 1 0.000280768 0.000573588 -0.000790997 78 1 0.000911740 0.000548862 0.000356370 79 8 -0.001159592 0.000378296 0.000066963 80 8 -0.000297880 0.000754331 -0.000510903 81 1 -0.000480981 -0.000538986 0.000024072 82 8 0.000106126 0.000014728 -0.000167838 83 1 -0.000218338 -0.000051708 0.000283433 84 8 0.000617337 -0.000379723 0.001189936 85 1 -0.000030498 0.000538292 -0.000056610 86 6 -0.001820900 -0.001956407 -0.000243538 87 8 0.000664531 0.001337465 0.000478825 88 8 0.000883137 0.001686474 0.000935488 89 1 -0.000339878 -0.000627767 0.000383433 ------------------------------------------------------------------- Cartesian Forces: Max 0.007009649 RMS 0.001196811 Leave Link 716 at Sat Mar 29 08:26:56 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 0.007907218 RMS 0.001102282 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 = .11023D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.57D-03 DEPred=-2.66D-03 R= 5.91D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 3.5676D-01 1.3925D+00 Trust test= 5.91D-01 RLast= 4.64D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00320 0.00340 0.00438 0.00469 Eigenvalues --- 0.00487 0.00506 0.00532 0.00605 0.00653 Eigenvalues --- 0.00943 0.00958 0.01038 0.01050 0.01089 Eigenvalues --- 0.01165 0.01273 0.01290 0.01339 0.01366 Eigenvalues --- 0.01376 0.01379 0.01408 0.01450 0.01455 Eigenvalues --- 0.01470 0.01472 0.01492 0.01516 0.01519 Eigenvalues --- 0.01525 0.01534 0.01578 0.01611 0.01764 Eigenvalues --- 0.01907 0.02161 0.02201 0.02209 0.02234 Eigenvalues --- 0.02272 0.02442 0.02991 0.03034 0.03119 Eigenvalues --- 0.03462 0.03621 0.03728 0.04169 0.04208 Eigenvalues --- 0.04383 0.04434 0.04507 0.04609 0.04620 Eigenvalues --- 0.04697 0.04752 0.04774 0.04845 0.04855 Eigenvalues --- 0.04900 0.04908 0.04983 0.05045 0.05131 Eigenvalues --- 0.05194 0.05217 0.05437 0.05594 0.05653 Eigenvalues --- 0.05669 0.05864 0.05963 0.06035 0.06085 Eigenvalues --- 0.06339 0.06527 0.06531 0.06605 0.06654 Eigenvalues --- 0.06714 0.06782 0.06826 0.06915 0.07056 Eigenvalues --- 0.07099 0.07150 0.07301 0.07454 0.07607 Eigenvalues --- 0.08184 0.08232 0.08289 0.08604 0.09248 Eigenvalues --- 0.09321 0.09705 0.10064 0.10240 0.10263 Eigenvalues --- 0.10280 0.10596 0.10696 0.10711 0.10732 Eigenvalues --- 0.11117 0.11637 0.12072 0.12237 0.12393 Eigenvalues --- 0.12488 0.15003 0.15404 0.15546 0.15762 Eigenvalues --- 0.15947 0.15978 0.15982 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16022 0.16101 0.16267 0.16645 Eigenvalues --- 0.16809 0.17168 0.17249 0.17377 0.17764 Eigenvalues --- 0.18153 0.18922 0.19427 0.19516 0.19723 Eigenvalues --- 0.20039 0.20204 0.20369 0.20750 0.20909 Eigenvalues --- 0.21432 0.22398 0.23608 0.23798 0.24789 Eigenvalues --- 0.24885 0.24952 0.24982 0.24985 0.24996 Eigenvalues --- 0.24998 0.25000 0.25000 0.25131 0.25206 Eigenvalues --- 0.25756 0.25976 0.26179 0.26217 0.26447 Eigenvalues --- 0.26557 0.26847 0.27226 0.27429 0.27658 Eigenvalues --- 0.27751 0.27835 0.27931 0.28409 0.28472 Eigenvalues --- 0.28892 0.30263 0.30342 0.30411 0.30462 Eigenvalues --- 0.30566 0.30597 0.30621 0.30684 0.30766 Eigenvalues --- 0.30779 0.30829 0.30872 0.30878 0.30906 Eigenvalues --- 0.31087 0.31128 0.31158 0.31207 0.31417 Eigenvalues --- 0.31539 0.31623 0.31698 0.31791 0.31858 Eigenvalues --- 0.31934 0.31939 0.31948 0.31958 0.32067 Eigenvalues --- 0.32610 0.32897 0.33535 0.34206 0.37544 Eigenvalues --- 0.38260 0.38484 0.39767 0.40665 0.40718 Eigenvalues --- 0.40897 0.40926 0.41097 0.41230 0.41260 Eigenvalues --- 0.41326 0.41555 0.41964 0.42255 0.42791 Eigenvalues --- 0.42940 0.43125 0.43459 0.43554 0.43681 Eigenvalues --- 0.44127 0.44554 0.45144 0.46705 0.47380 Eigenvalues --- 0.49004 0.50976 0.51928 0.52502 0.52716 Eigenvalues --- 0.53037 0.53343 0.53426 0.53597 0.53742 Eigenvalues --- 0.53756 0.53960 0.54135 0.54426 0.54464 Eigenvalues --- 0.55231 0.61771 0.87127 0.89931 0.90128 Eigenvalues --- 0.90459 RFO step: Lambda=-2.62124803D-03 EMin= 2.85333425D-03 Quartic linear search produced a step of -0.22046. Iteration 1 RMS(Cart)= 0.09630701 RMS(Int)= 0.00129181 Iteration 2 RMS(Cart)= 0.00312221 RMS(Int)= 0.00001646 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00001638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001638 ITry= 1 IFail=0 DXMaxC= 4.06D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53303 -0.00029 -0.00028 0.00031 0.00004 2.53307 R2 2.58269 -0.00021 -0.00075 0.00108 0.00034 2.58303 R3 2.84703 -0.00098 0.00031 -0.00462 -0.00431 2.84272 R4 2.89942 0.00256 0.00086 -0.00076 0.00009 2.89951 R5 2.07988 -0.00152 -0.00229 0.00289 0.00060 2.08048 R6 2.69304 -0.00094 -0.00121 0.00196 0.00076 2.69380 R7 2.67213 -0.00192 -0.00222 0.00097 -0.00125 2.67088 R8 2.90100 -0.00038 -0.00040 0.00143 0.00102 2.90202 R9 2.08189 -0.00098 -0.00195 0.00292 0.00097 2.08285 R10 2.65819 -0.00054 0.00061 -0.00115 -0.00054 2.65765 R11 2.84131 0.00009 0.00063 -0.00148 -0.00085 2.84046 R12 2.08002 -0.00107 -0.00189 0.00265 0.00076 2.08078 R13 2.71227 0.00133 0.00063 0.00061 0.00125 2.71352 R14 2.05225 -0.00068 -0.00104 0.00126 0.00022 2.05248 R15 2.70462 -0.00051 -0.00109 0.00085 -0.00024 2.70438 R16 1.85274 0.00016 0.00037 -0.00221 -0.00184 1.85090 R17 1.83261 0.00052 0.00032 -0.00002 0.00030 1.83291 R18 2.55212 0.00147 -0.00052 0.00192 0.00140 2.55352 R19 2.28737 -0.00036 -0.00116 0.00322 0.00206 2.28943 R20 2.71982 0.00109 0.00065 0.00010 0.00074 2.72057 R21 2.06579 -0.00105 -0.00187 0.00254 0.00067 2.06646 R22 2.07141 -0.00113 -0.00144 0.00136 -0.00007 2.07133 R23 2.06296 -0.00098 -0.00169 0.00275 0.00106 2.06402 R24 2.91985 -0.00087 0.00044 -0.00383 -0.00339 2.91646 R25 2.07520 -0.00104 -0.00206 0.00304 0.00098 2.07618 R26 2.70491 -0.00059 0.00014 -0.00173 -0.00159 2.70332 R27 2.87796 -0.00015 0.00041 -0.00194 -0.00153 2.87644 R28 2.94243 -0.00094 0.00123 -0.00455 -0.00331 2.93912 R29 2.06990 -0.00181 -0.00304 0.00380 0.00075 2.07065 R30 2.69581 -0.00021 0.00037 -0.00072 -0.00035 2.69546 R31 2.65664 0.00161 0.00012 0.00298 0.00310 2.65974 R32 2.91295 -0.00095 -0.00007 -0.00047 -0.00054 2.91241 R33 2.07154 -0.00087 -0.00250 0.00472 0.00221 2.07376 R34 2.67950 0.00091 0.00057 0.00038 0.00095 2.68045 R35 2.93860 0.00208 -0.00008 0.00424 0.00416 2.94276 R36 2.06750 -0.00144 -0.00265 0.00428 0.00164 2.06913 R37 2.70629 0.00045 0.00025 -0.00030 -0.00005 2.70623 R38 2.05734 0.00032 -0.00118 0.00340 0.00221 2.05956 R39 2.70184 0.00101 -0.00028 0.00355 0.00327 2.70511 R40 1.83044 0.00073 0.00016 0.00055 0.00071 1.83114 R41 1.83767 0.00032 0.00031 -0.00053 -0.00022 1.83746 R42 2.52678 -0.00004 -0.00075 0.00159 0.00084 2.52762 R43 2.29418 -0.00193 -0.00119 0.00174 0.00055 2.29473 R44 2.72288 -0.00036 -0.00011 -0.00025 -0.00036 2.72252 R45 2.06258 -0.00118 -0.00175 0.00185 0.00010 2.06268 R46 2.06756 -0.00095 -0.00146 0.00163 0.00017 2.06773 R47 2.06775 -0.00095 -0.00144 0.00158 0.00014 2.06789 R48 2.90211 0.00255 0.00104 0.00508 0.00612 2.90823 R49 2.07717 -0.00107 -0.00191 0.00261 0.00071 2.07788 R50 2.71649 -0.00019 0.00002 -0.00015 -0.00014 2.71635 R51 2.87405 -0.00028 0.00070 -0.00298 -0.00228 2.87177 R52 2.94231 -0.00032 -0.00110 0.00301 0.00192 2.94423 R53 2.06851 -0.00098 -0.00194 0.00303 0.00109 2.06960 R54 2.70229 0.00195 -0.00048 0.00516 0.00468 2.70696 R55 2.65057 0.00030 -0.00008 0.00105 0.00097 2.65154 R56 2.90102 0.00056 0.00012 0.00020 0.00032 2.90135 R57 2.07747 -0.00100 -0.00198 0.00307 0.00108 2.07856 R58 2.66966 0.00076 0.00087 -0.00149 -0.00062 2.66904 R59 2.95629 -0.00193 0.00164 -0.00892 -0.00727 2.94902 R60 2.06848 -0.00145 -0.00231 0.00288 0.00057 2.06905 R61 2.68973 0.00101 0.00020 0.00121 0.00141 2.69114 R62 2.06625 -0.00116 -0.00188 0.00222 0.00034 2.06659 R63 2.69918 0.00143 -0.00006 0.00265 0.00258 2.70177 R64 1.84219 0.00019 0.00001 0.00029 0.00030 1.84249 R65 1.83454 0.00035 0.00026 -0.00021 0.00006 1.83459 R66 2.53952 -0.00086 -0.00057 -0.00004 -0.00061 2.53891 R67 2.29064 -0.00172 -0.00120 0.00179 0.00059 2.29123 R68 2.72787 0.00013 0.00021 -0.00013 0.00008 2.72795 R69 2.06736 -0.00100 -0.00148 0.00157 0.00009 2.06746 R70 2.06646 -0.00097 -0.00153 0.00176 0.00023 2.06669 R71 2.06230 -0.00120 -0.00183 0.00206 0.00023 2.06253 R72 2.92614 -0.00091 -0.00070 0.00056 -0.00015 2.92600 R73 2.07476 -0.00109 -0.00213 0.00330 0.00116 2.07593 R74 2.70129 0.00027 0.00096 -0.00185 -0.00089 2.70039 R75 2.92618 -0.00129 0.00030 -0.00473 -0.00443 2.92175 R76 2.91322 0.00018 0.00013 0.00003 0.00015 2.91337 R77 2.07483 -0.00102 -0.00204 0.00315 0.00111 2.07594 R78 2.75602 -0.00013 0.00002 0.00140 0.00142 2.75744 R79 2.59349 -0.00017 -0.00033 0.00059 0.00025 2.59374 R80 2.91042 0.00075 0.00040 0.00016 0.00056 2.91098 R81 2.07886 -0.00100 -0.00168 0.00229 0.00061 2.07947 R82 2.69096 -0.00006 0.00041 -0.00123 -0.00081 2.69015 R83 2.90027 0.00142 -0.00011 0.00226 0.00216 2.90242 R84 2.07506 -0.00128 -0.00211 0.00265 0.00054 2.07560 R85 2.67109 0.00038 0.00067 -0.00130 -0.00063 2.67046 R86 2.07409 -0.00101 -0.00194 0.00294 0.00100 2.07509 R87 1.84487 -0.00049 0.00000 -0.00073 -0.00073 1.84414 R88 1.83339 0.00031 0.00026 -0.00023 0.00003 1.83342 R89 1.84948 0.00015 0.00030 -0.00056 -0.00027 1.84921 R90 2.52898 -0.00041 -0.00109 0.00245 0.00136 2.53034 R91 2.29052 -0.00176 -0.00131 0.00227 0.00096 2.29147 R92 1.85979 -0.00058 -0.00012 -0.00017 -0.00029 1.85950 A1 2.16407 0.00077 0.00003 0.00202 0.00203 2.16610 A2 2.12758 -0.00224 -0.00093 -0.00253 -0.00348 2.12410 A3 1.99152 0.00146 0.00089 0.00046 0.00134 1.99285 A4 1.89199 -0.00149 0.00175 -0.00194 -0.00018 1.89181 A5 1.95773 0.00028 0.00207 -0.00655 -0.00450 1.95322 A6 1.95261 0.00791 -0.00036 0.01025 0.00988 1.96248 A7 1.88299 0.00127 0.00070 0.00485 0.00559 1.88858 A8 1.86216 -0.00215 -0.00071 0.00196 0.00122 1.86338 A9 1.91244 -0.00608 -0.00350 -0.00816 -0.01163 1.90081 A10 1.89988 -0.00020 0.00146 -0.00675 -0.00533 1.89456 A11 1.86636 -0.00022 -0.00076 0.00447 0.00373 1.87009 A12 1.97003 0.00167 -0.00066 0.00087 0.00020 1.97022 A13 1.87687 0.00049 -0.00025 0.00289 0.00265 1.87953 A14 1.89057 -0.00172 -0.00037 -0.00049 -0.00086 1.88971 A15 1.95738 -0.00004 0.00065 -0.00108 -0.00044 1.95693 A16 1.93979 -0.00064 0.00048 -0.00348 -0.00302 1.93677 A17 1.87145 -0.00027 -0.00246 0.00662 0.00417 1.87562 A18 1.84781 0.00116 0.00150 0.00026 0.00176 1.84957 A19 1.91559 0.00012 -0.00075 0.00108 0.00034 1.91594 A20 1.95525 -0.00011 0.00050 -0.00122 -0.00072 1.95453 A21 1.93135 -0.00024 0.00067 -0.00300 -0.00234 1.92901 A22 2.12744 0.00027 0.00086 -0.00313 -0.00229 2.12515 A23 2.05984 -0.00035 -0.00101 0.00223 0.00123 2.06107 A24 2.09582 0.00008 0.00013 0.00092 0.00106 2.09688 A25 2.03190 -0.00052 0.00053 -0.00497 -0.00445 2.02744 A26 2.13914 -0.00709 -0.00511 -0.00677 -0.01188 2.12726 A27 1.87278 -0.00089 0.00224 -0.01207 -0.00983 1.86295 A28 1.87866 0.00073 0.00051 0.00232 0.00283 1.88149 A29 2.08322 0.00109 0.00086 -0.00682 -0.00584 2.07737 A30 2.11874 -0.00265 -0.00262 0.00131 -0.00119 2.11755 A31 2.07975 0.00173 0.00146 0.00694 0.00851 2.08826 A32 2.14675 0.00340 0.00400 -0.00711 -0.00312 2.14364 A33 1.82843 0.00000 -0.00038 0.00228 0.00190 1.83033 A34 1.93684 0.00080 0.00084 0.00143 0.00226 1.93910 A35 1.95331 0.00049 0.00146 -0.00232 -0.00085 1.95246 A36 1.90801 -0.00051 -0.00091 -0.00009 -0.00100 1.90701 A37 1.92230 -0.00049 -0.00080 -0.00039 -0.00118 1.92111 A38 1.91318 -0.00030 -0.00029 -0.00077 -0.00106 1.91212 A39 1.91717 -0.00014 0.00111 -0.00407 -0.00296 1.91422 A40 1.91158 0.00094 -0.00012 -0.00038 -0.00051 1.91108 A41 1.92822 -0.00052 -0.00165 0.00687 0.00522 1.93344 A42 1.91525 -0.00048 -0.00039 -0.00089 -0.00128 1.91397 A43 1.82870 0.00038 -0.00025 0.00329 0.00304 1.83174 A44 1.96135 -0.00022 0.00133 -0.00483 -0.00350 1.95785 A45 1.94879 0.00005 0.00036 -0.00105 -0.00068 1.94811 A46 1.95479 0.00001 -0.00079 0.00035 -0.00044 1.95434 A47 1.87639 -0.00088 0.00054 -0.00692 -0.00639 1.87000 A48 1.82157 0.00026 -0.00014 0.00436 0.00421 1.82578 A49 1.92265 0.00043 -0.00066 0.00507 0.00441 1.92707 A50 1.94052 0.00017 0.00066 -0.00133 -0.00069 1.93983 A51 1.90684 -0.00005 -0.00023 0.00015 -0.00009 1.90674 A52 1.89702 -0.00026 -0.00010 -0.00036 -0.00046 1.89656 A53 1.98584 0.00022 0.00138 -0.00623 -0.00488 1.98097 A54 1.87272 0.00008 -0.00100 0.00346 0.00246 1.87518 A55 1.93541 -0.00061 0.00125 -0.00820 -0.00697 1.92844 A56 1.86186 0.00064 -0.00150 0.01216 0.01067 1.87253 A57 1.95594 0.00057 -0.00037 0.00006 -0.00030 1.95564 A58 1.89324 0.00000 -0.00006 -0.00178 -0.00184 1.89140 A59 1.91235 -0.00207 0.00105 -0.00881 -0.00776 1.90459 A60 1.91082 -0.00038 -0.00007 0.00026 0.00018 1.91100 A61 1.94707 0.00105 -0.00105 0.00596 0.00489 1.95196 A62 1.84013 0.00083 0.00058 0.00440 0.00497 1.84510 A63 1.85921 -0.00145 -0.00048 0.00055 0.00006 1.85927 A64 1.93323 0.00394 0.00059 0.00928 0.00986 1.94309 A65 1.93844 -0.00187 -0.00137 -0.00700 -0.00838 1.93005 A66 1.90408 -0.00162 0.00019 -0.00255 -0.00237 1.90171 A67 1.90929 0.00054 0.00097 -0.00280 -0.00183 1.90746 A68 1.91837 0.00037 0.00013 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0.00065 0.00099 -0.00435 -0.00336 -2.59123 D141 -0.42572 -0.00005 -0.00093 -0.00484 -0.00577 -0.43149 D142 -2.47366 0.00022 -0.00057 -0.00613 -0.00669 -2.48035 D143 1.66762 0.00068 -0.00004 -0.00425 -0.00429 1.66333 D144 -2.54882 -0.00123 -0.00188 -0.00687 -0.00875 -2.55756 D145 1.68642 -0.00096 -0.00151 -0.00815 -0.00967 1.67676 D146 -0.45548 -0.00049 -0.00099 -0.00627 -0.00726 -0.46275 D147 -0.72562 0.00050 0.00137 0.00555 0.00691 -0.71871 D148 -2.82396 0.00039 0.00110 0.00681 0.00791 -2.81605 D149 1.38545 -0.00160 0.00033 0.00184 0.00216 1.38762 D150 -2.43139 0.00095 0.00349 0.02069 0.02418 -2.40721 D151 -0.29627 -0.00028 0.00173 0.01729 0.01901 -0.27726 D152 1.70581 0.00182 0.00368 0.02267 0.02635 1.73217 D153 1.04828 -0.00026 -0.00335 0.00986 0.00652 1.05480 D154 -3.14021 -0.00007 -0.00353 0.01111 0.00759 -3.13262 D155 -1.11269 0.00022 -0.00379 0.01255 0.00877 -1.10391 D156 3.08725 -0.00025 -0.00328 0.00986 0.00658 3.09384 D157 -1.10123 -0.00006 -0.00346 0.01111 0.00765 -1.09358 D158 0.92629 0.00022 -0.00372 0.01254 0.00883 0.93513 D159 -1.09433 0.00020 -0.00336 0.01136 0.00800 -1.08632 D160 1.00037 0.00039 -0.00354 0.01261 0.00907 1.00945 D161 3.02790 0.00068 -0.00380 0.01405 0.01025 3.03815 D162 1.14860 -0.00092 0.00064 -0.01651 -0.01588 1.13273 D163 -3.03213 -0.00005 0.00200 -0.01708 -0.01508 -3.04721 D164 -0.95940 -0.00013 0.00135 -0.01438 -0.01303 -0.97243 D165 -2.58640 -0.00062 0.00662 -0.01512 -0.00849 -2.59489 D166 -0.51116 0.00049 0.00664 -0.01240 -0.00576 -0.51692 D167 1.58545 0.00005 0.00856 -0.01872 -0.01016 1.57530 D168 1.59782 -0.00065 0.00926 -0.02363 -0.01436 1.58345 D169 -2.61013 0.00045 0.00928 -0.02091 -0.01163 -2.62176 D170 -0.51352 0.00002 0.01120 -0.02723 -0.01603 -0.52955 D171 -0.45905 0.00000 0.00921 -0.01895 -0.00974 -0.46879 D172 1.61619 0.00110 0.00922 -0.01624 -0.00700 1.60919 D173 -2.57038 0.00067 0.01114 -0.02255 -0.01140 -2.58179 D174 1.50378 -0.00034 0.00077 -0.01910 -0.01831 1.48546 D175 -0.64219 -0.00087 -0.00135 -0.01530 -0.01666 -0.65885 D176 -2.72228 -0.00025 -0.00178 -0.01032 -0.01210 -2.73438 D177 2.68903 -0.00157 -0.00970 -0.01722 -0.02691 2.66211 D178 -1.50606 -0.00168 -0.00878 -0.01982 -0.02860 -1.53467 D179 0.60766 -0.00034 -0.00814 -0.01258 -0.02072 0.58694 D180 3.11544 0.00042 0.00201 0.01410 0.01614 3.13158 D181 0.05184 -0.00031 -0.00249 -0.01202 -0.01454 0.03729 D182 -1.08548 0.00003 -0.00075 0.00365 0.00290 -1.08258 D183 1.02232 0.00006 -0.00086 0.00420 0.00335 1.02567 D184 3.10771 0.00003 -0.00078 0.00383 0.00306 3.11076 D185 -2.57273 0.00145 -0.00079 0.01595 0.01516 -2.55756 D186 1.59697 -0.00039 -0.00111 0.00763 0.00653 1.60350 D187 -0.49354 0.00000 -0.00180 0.01160 0.00980 -0.48374 D188 1.69056 0.00122 -0.00115 0.01015 0.00900 1.69956 D189 -0.42293 -0.00063 -0.00147 0.00183 0.00036 -0.42256 D190 -2.51343 -0.00023 -0.00216 0.00580 0.00363 -2.50980 D191 -0.51184 0.00110 -0.00197 0.01754 0.01557 -0.49627 D192 -2.62533 -0.00074 -0.00229 0.00922 0.00693 -2.61840 D193 1.56735 -0.00035 -0.00298 0.01318 0.01020 1.57755 D194 -0.68698 0.00045 0.00218 -0.00418 -0.00200 -0.68898 D195 -2.74070 0.00016 0.00307 -0.01083 -0.00777 -2.74847 D196 1.54582 -0.00057 0.00112 -0.00763 -0.00650 1.53933 D197 2.46580 0.00013 -0.00021 0.00316 0.00296 2.46876 D198 -0.70733 0.00038 0.00226 0.00681 0.00908 -0.69825 D199 -1.74296 -0.00030 -0.00230 0.00763 0.00533 -1.73763 D200 1.36709 -0.00005 0.00016 0.01128 0.01145 1.37854 D201 0.23173 0.00027 0.00004 0.00639 0.00642 0.23815 D202 -2.94140 0.00052 0.00251 0.01004 0.01255 -2.92886 D203 1.57395 0.00004 -0.00223 0.00939 0.00716 1.58112 D204 -0.52495 0.00011 -0.00170 0.00776 0.00605 -0.51890 D205 -2.59492 0.00002 -0.00218 0.00865 0.00646 -2.58846 D206 -0.48765 0.00014 -0.00233 0.01022 0.00788 -0.47977 D207 -2.58656 0.00022 -0.00181 0.00858 0.00677 -2.57978 D208 1.62666 0.00013 -0.00229 0.00947 0.00718 1.63384 D209 -2.58939 -0.00035 -0.00411 0.01093 0.00682 -2.58257 D210 1.59489 -0.00028 -0.00358 0.00930 0.00571 1.60060 D211 -0.47508 -0.00037 -0.00406 0.01019 0.00612 -0.46896 D212 1.18831 -0.00034 -0.00049 -0.00140 -0.00189 1.18641 D213 -0.89787 -0.00028 -0.00104 0.00073 -0.00031 -0.89818 D214 -2.93795 -0.00035 -0.00043 -0.00131 -0.00174 -2.93969 D215 0.56652 -0.00008 0.00621 -0.02009 -0.01388 0.55264 D216 2.70280 -0.00014 0.00548 -0.02033 -0.01485 2.68795 D217 -1.54682 0.00028 0.00571 -0.01891 -0.01320 -1.56002 D218 -0.57733 0.00046 0.00368 -0.01345 -0.00977 -0.58709 D219 1.45943 0.00014 0.00291 -0.01649 -0.01358 1.44585 D220 -2.81063 -0.00035 0.00253 -0.02042 -0.01789 -2.82852 D221 1.51433 0.00032 0.00333 -0.01295 -0.00963 1.50470 D222 -2.73209 0.00000 0.00255 -0.01600 -0.01345 -2.74554 D223 -0.71897 -0.00049 0.00218 -0.01993 -0.01775 -0.73673 D224 -2.65446 0.00022 0.00335 -0.01270 -0.00935 -2.66381 D225 -0.61770 -0.00010 0.00258 -0.01574 -0.01316 -0.63086 D226 1.39542 -0.00058 0.00221 -0.01967 -0.01747 1.37795 D227 -3.03105 -0.00013 -0.00057 0.00393 0.00336 -3.02769 D228 -0.90574 0.00026 -0.00002 0.00222 0.00220 -0.90354 D229 1.19988 0.00001 -0.00059 0.00419 0.00361 1.20348 D230 -1.03375 0.00080 -0.00156 0.00856 0.00701 -1.02674 D231 1.05443 -0.00020 -0.00163 0.00728 0.00564 1.06007 D232 3.14125 -0.00048 -0.00186 0.00208 0.00022 3.14147 D233 -3.06670 0.00093 -0.00031 0.01039 0.01009 -3.05662 D234 -0.97853 -0.00007 -0.00038 0.00910 0.00872 -0.96981 D235 1.10829 -0.00035 -0.00061 0.00391 0.00330 1.11159 D236 1.17331 0.00122 -0.00020 0.01507 0.01488 1.18819 D237 -3.02170 0.00022 -0.00027 0.01379 0.01351 -3.00819 D238 -0.93488 -0.00006 -0.00050 0.00859 0.00809 -0.92679 D239 1.10769 -0.00003 0.00072 -0.00496 -0.00423 1.10346 D240 -1.09613 -0.00056 -0.00064 -0.01019 -0.01083 -1.10696 D241 3.13089 -0.00029 -0.00034 -0.00654 -0.00688 3.12402 D242 -0.02688 0.00040 0.00301 0.00351 0.00652 -0.02036 D243 -3.13745 0.00021 0.00064 -0.00013 0.00051 -3.13693 Item Value Threshold Converged? Maximum Force 0.007907 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.405681 0.001800 NO RMS Displacement 0.096499 0.001200 NO Predicted change in Energy=-1.674409D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 08:26:56 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 -7.437054 -0.089276 1.042215 2 6 0 -5.969490 -0.089679 -0.819237 3 6 0 -6.752611 1.095797 -1.398564 4 6 0 -8.243916 0.891763 -1.094102 5 6 0 -8.444673 0.417922 0.318167 6 1 0 -6.626932 1.064539 -2.493128 7 1 0 -8.745975 1.861318 -1.236663 8 1 0 -9.422600 0.492826 0.784765 9 1 0 -6.334726 -1.012980 -1.294832 10 8 0 -6.153240 -0.211329 0.589124 11 8 0 -4.585705 -0.008796 -1.095285 12 8 0 -6.356560 2.330933 -0.855012 13 1 0 -5.467823 2.526565 -1.217239 14 8 0 -8.715914 -0.065621 -2.054588 15 1 0 -9.609876 -0.334135 -1.790948 16 6 0 -7.638020 -0.556946 2.457782 17 8 0 -6.919264 -1.608405 2.909161 18 8 0 -8.427973 -0.009960 3.195714 19 6 0 -6.300670 -2.565863 2.029817 20 1 0 -6.207738 -3.476802 2.627602 21 1 0 -6.934079 -2.768196 1.158444 22 1 0 -5.314926 -2.234268 1.696171 23 6 0 -2.340030 -0.416542 -0.404459 24 6 0 -0.909676 1.446087 -0.699370 25 6 0 -1.874472 2.200510 0.259283 26 6 0 -3.330884 1.888930 -0.136967 27 6 0 -3.635188 0.362376 -0.091899 28 1 0 -1.774892 -0.582014 0.523070 29 1 0 -1.722801 3.279916 0.132257 30 1 0 -3.996810 2.414804 0.555052 31 1 0 -3.993959 0.081843 0.898255 32 1 0 -0.585584 2.083404 -1.529695 33 8 0 -1.543114 0.332551 -1.326535 34 8 0 0.198085 1.035408 0.065611 35 8 0 -1.658018 1.902746 1.629115 36 1 0 -1.068021 1.136027 1.683922 37 8 0 -3.595200 2.446917 -1.429108 38 1 0 -3.324120 1.785990 -2.088757 39 6 0 -2.660546 -1.811234 -0.923140 40 8 0 -2.159857 -2.061877 -2.137866 41 8 0 -3.294093 -2.606135 -0.258816 42 6 0 -2.452092 -3.369856 -2.666435 43 1 0 -1.960529 -3.401883 -3.640479 44 1 0 -2.056867 -4.146312 -2.004490 45 1 0 -3.533351 -3.501041 -2.771865 46 6 0 2.590168 0.955102 -0.287972 47 6 0 3.551984 -0.979342 0.670427 48 6 0 2.624616 -1.756872 -0.310827 49 6 0 1.211214 -1.161303 -0.241388 50 6 0 1.225525 0.344076 -0.652425 51 1 0 3.292854 0.727161 -1.102414 52 1 0 2.579543 -2.800949 0.032253 53 1 0 0.547790 -1.706309 -0.920821 54 1 0 1.063901 0.434549 -1.730218 55 1 0 3.566678 -1.454958 1.656836 56 8 0 3.073444 0.347249 0.921639 57 8 0 4.840853 -0.934962 0.117585 58 8 0 3.069010 -1.682287 -1.649414 59 1 0 3.927711 -2.142638 -1.686043 60 8 0 0.694001 -1.353394 1.071482 61 1 0 1.012500 -0.614999 1.615388 62 6 0 2.532990 2.469302 -0.172455 63 8 0 3.273823 2.946776 0.841583 64 8 0 1.917368 3.159333 -0.956640 65 6 0 3.264597 4.382898 0.987744 66 1 0 3.683682 4.857089 0.095299 67 1 0 2.241880 4.738462 1.141646 68 1 0 3.882051 4.585304 1.864686 69 6 0 7.118959 -1.743822 0.165440 70 6 0 7.467028 0.498555 -0.650125 71 6 0 6.843208 1.179702 0.584256 72 6 0 6.425650 0.148179 1.649394 73 6 0 5.949540 -1.156110 0.992791 74 1 0 7.679534 -2.437648 0.806638 75 1 0 5.956295 1.744072 0.259036 76 1 0 7.326005 -0.091766 2.230931 77 1 0 5.657162 -1.876738 1.768039 78 1 0 6.686247 0.272482 -1.389084 79 8 0 8.075330 -0.763731 -0.242946 80 8 0 8.432266 1.260399 -1.259881 81 1 0 8.862152 1.784052 -0.557512 82 8 0 7.822023 2.071391 1.107082 83 1 0 7.476272 2.424990 1.941778 84 8 0 5.508609 0.700970 2.571587 85 1 0 4.695212 0.943456 2.084591 86 6 0 6.648310 -2.555454 -1.063476 87 8 0 7.419890 -2.378776 -2.143458 88 8 0 5.693740 -3.303212 -1.057149 89 1 0 8.121955 -1.734794 -1.897168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327312 0.0224250 0.0213552 Leave Link 202 at Sat Mar 29 08:26:56 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 7757.5663783811 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 08:26:56 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= 677 685 687 695 701 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 08:27:00 2014, MaxMem= 1048576000 cpu: 29.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 08:27:00 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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.004425 0.002754 -0.005643 Rot= 1.000000 0.000168 -0.000191 0.000578 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= -2856.85601819691 Leave Link 401 at Sat Mar 29 08:27:07 2014, MaxMem= 1048576000 cpu: 52.5 (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= -2856.92782007152 DIIS: error= 1.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92782007152 IErMin= 1 ErrMin= 1.74D-03 ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 1.82D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 GapD= 1.347 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.76D-04 MaxDP=2.08D-02 OVMax= 2.21D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.76D-04 CP: 1.00D+00 E= -2856.96180600819 Delta-E= -0.033985936667 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96180600819 IErMin= 2 ErrMin= 2.56D-04 ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-04 BMatP= 1.82D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.600D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.598D-01 0.106D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=2.86D-03 DE=-3.40D-02 OVMax= 4.13D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.40D-05 CP: 1.00D+00 1.08D+00 E= -2856.96197935713 Delta-E= -0.000173348943 Rises=F Damp=F DIIS: error= 4.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96197935713 IErMin= 2 ErrMin= 2.56D-04 ErrMax= 4.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 3.35D-04 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: -0.453D-01 0.601D+00 0.445D+00 Coeff-En: 0.000D+00 0.304D+00 0.696D+00 Coeff: -0.149D-01 0.402D+00 0.613D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=3.40D-03 DE=-1.73D-04 OVMax= 5.06D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.14D-05 CP: 9.99D-01 1.09D+00 3.29D-01 E= -2856.96212445841 Delta-E= -0.000145101276 Rises=F Damp=F DIIS: error= 4.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96212445841 IErMin= 2 ErrMin= 2.56D-04 ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 3.35D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: -0.149D-01 0.162D+00 0.416D+00 0.437D+00 Coeff-En: 0.000D+00 0.000D+00 0.383D+00 0.617D+00 Coeff: -0.148D-01 0.161D+00 0.416D+00 0.437D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=1.93D-03 DE=-1.45D-04 OVMax= 2.96D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.23D-06 CP: 1.00D+00 1.09D+00 5.98D-01 5.42D-01 E= -2856.96230006717 Delta-E= -0.000175608759 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96230006717 IErMin= 5 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 2.39D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.541D-02 0.501D-01 0.223D+00 0.273D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.541D-02 0.501D-01 0.223D+00 0.273D+00 0.459D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=4.05D-04 DE=-1.76D-04 OVMax= 6.38D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96228391114 Delta-E= 0.000016156024 Rises=F Damp=F DIIS: error= 7.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96228391114 IErMin= 1 ErrMin= 7.72D-05 ErrMax= 7.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=4.05D-04 DE= 1.62D-05 OVMax= 4.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.96228948647 Delta-E= -0.000005575324 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96228948647 IErMin= 2 ErrMin= 5.56D-05 ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D+00 0.757D+00 Coeff: 0.243D+00 0.757D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=5.00D-04 DE=-5.58D-06 OVMax= 7.35D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.99D-06 CP: 1.00D+00 1.00D+00 E= -2856.96228824649 Delta-E= 0.000001239976 Rises=F Damp=F DIIS: error= 8.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96228948647 IErMin= 2 ErrMin= 5.56D-05 ErrMax= 8.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.580D+00 0.423D+00 Coeff: -0.311D-02 0.580D+00 0.423D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=3.13D-04 DE= 1.24D-06 OVMax= 4.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.94D-07 CP: 1.00D+00 1.01D+00 4.20D-01 E= -2856.96229085383 Delta-E= -0.000002607336 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96229085383 IErMin= 4 ErrMin= 4.98D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-02 0.340D+00 0.256D+00 0.408D+00 Coeff: -0.525D-02 0.340D+00 0.256D+00 0.408D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=1.84D-05 DE=-2.61D-06 OVMax= 2.91D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.01D+00 4.32D-01 5.87D-01 E= -2856.96229088187 Delta-E= -0.000000028038 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96229088187 IErMin= 5 ErrMin= 5.72D-07 ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-02 0.111D+00 0.851D-01 0.194D+00 0.612D+00 Coeff: -0.215D-02 0.111D+00 0.851D-01 0.194D+00 0.612D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=3.44D-06 DE=-2.80D-08 OVMax= 4.17D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.01D+00 4.31D-01 6.03D-01 8.19D-01 E= -2856.96229088289 Delta-E= -0.000000001028 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96229088289 IErMin= 6 ErrMin= 2.06D-07 ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-11 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-03 0.217D-01 0.169D-01 0.525D-01 0.274D+00 0.636D+00 Coeff: -0.539D-03 0.217D-01 0.169D-01 0.525D-01 0.274D+00 0.636D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.93D-06 DE=-1.03D-09 OVMax= 2.72D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.01D+00 4.32D-01 6.07D-01 8.60D-01 CP: 8.75D-01 E= -2856.96229088267 Delta-E= 0.000000000226 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96229088289 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-11 BMatP= 9.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-04-0.549D-02-0.401D-02 0.461D-03 0.765D-01 0.446D+00 Coeff-Com: 0.486D+00 Coeff: 0.190D-04-0.549D-02-0.401D-02 0.461D-03 0.765D-01 0.446D+00 Coeff: 0.486D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.53D-09 MaxDP=1.08D-06 DE= 2.26D-10 OVMax= 1.63D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.05D-09 CP: 1.00D+00 1.01D+00 4.32D-01 6.12D-01 8.72D-01 CP: 9.12D-01 5.67D-01 E= -2856.96229088280 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 4.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96229088289 IErMin= 8 ErrMin= 4.09D-08 ErrMax= 4.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 4.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-04-0.512D-02-0.385D-02-0.467D-02 0.176D-01 0.193D+00 Coeff-Com: 0.281D+00 0.521D+00 Coeff: 0.612D-04-0.512D-02-0.385D-02-0.467D-02 0.176D-01 0.193D+00 Coeff: 0.281D+00 0.521D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.46D-09 MaxDP=2.76D-07 DE=-1.35D-10 OVMax= 3.48D-07 SCF Done: E(RB3LYP) = -2856.96229088 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0087 KE= 2.832384062309D+03 PE=-2.220729854750D+04 EE= 8.760385815929D+03 Leave Link 502 at Sat Mar 29 08:32:18 2014, MaxMem= 1048576000 cpu: 2477.6 (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 08:32:18 2014, MaxMem= 1048576000 cpu: 6.1 (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 08:32:18 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 08:33:47 2014, MaxMem= 1048576000 cpu: 706.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.71356900D+00-1.35709882D-01-4.86214788D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604599 0.000315499 0.000143074 2 6 0.000974021 -0.000697570 0.000304918 3 6 -0.002059342 -0.000583046 -0.001793307 4 6 -0.000104813 0.001650840 -0.000224400 5 6 -0.000570454 0.000157868 0.000535108 6 1 -0.000146233 -0.000047856 0.001400784 7 1 0.000868207 -0.001060547 0.000070837 8 1 0.000813607 -0.000171783 -0.000156531 9 1 0.001389030 0.001212306 0.000806575 10 8 -0.000343333 -0.000139873 -0.000887864 11 8 -0.000569759 -0.000379587 -0.000809339 12 8 0.001317759 0.000497563 -0.000036950 13 1 0.000912738 0.000928780 0.000400762 14 8 -0.000313997 -0.000042848 -0.000944692 15 1 -0.000101693 -0.000342954 0.000257087 16 6 -0.001764954 -0.000108623 0.002583326 17 8 0.000235617 0.001404763 -0.000253391 18 8 0.001533542 -0.000815700 -0.002019121 19 6 0.000614461 -0.001376734 -0.000382303 20 1 -0.000264436 0.000887484 -0.000829909 21 1 0.000859060 -0.000042439 0.000745573 22 1 -0.001079595 -0.000820023 0.000546796 23 6 0.000015991 -0.000610770 0.001268761 24 6 -0.001833531 -0.001107974 -0.002412890 25 6 0.001424584 0.002748645 -0.000088761 26 6 -0.001003309 0.002285679 0.002237433 27 6 -0.000771910 -0.000724752 0.001864540 28 1 -0.000712233 0.000450494 -0.001370716 29 1 0.000502938 -0.001378724 -0.000917807 30 1 0.001036021 -0.001315456 -0.001002002 31 1 -0.000026728 0.000535225 -0.001094588 32 1 -0.000270429 -0.001339079 0.001550331 33 8 0.000771365 0.001542188 0.000213534 34 8 0.001684211 0.000578478 -0.000885641 35 8 -0.005234560 -0.003050481 0.001313012 36 1 0.003347997 0.001737670 -0.000636694 37 8 -0.000851224 0.000060765 -0.000437219 38 1 -0.000450395 -0.000412376 -0.000060690 39 6 -0.001673620 -0.002281019 0.001138656 40 8 0.000545968 0.000284995 -0.000118725 41 8 0.000920481 0.001772228 -0.001119621 42 6 0.000064471 -0.000298387 -0.000199591 43 1 -0.000636561 -0.000229831 0.001039020 44 1 -0.000470626 0.000601167 -0.000710687 45 1 0.001023347 -0.000079653 0.000067199 46 6 0.001730250 -0.000504534 -0.000548617 47 6 -0.000820384 -0.000319154 0.001029523 48 6 -0.000058358 -0.001187177 -0.000163230 49 6 -0.000106359 -0.001001096 -0.001209312 50 6 -0.001030009 -0.000351821 -0.000422891 51 1 -0.001233776 0.000406975 0.000727762 52 1 0.000009952 0.001223552 -0.000285069 53 1 0.001512128 0.000301775 0.001240577 54 1 -0.000055918 0.000185959 0.001246648 55 1 0.000223472 0.000605140 -0.001231422 56 8 0.001240408 -0.000269860 -0.000183347 57 8 0.000668207 0.001407124 0.001134700 58 8 0.000068506 0.000207098 0.000028273 59 1 0.000019019 -0.000260944 -0.000100912 60 8 -0.001717836 0.000481599 0.000273238 61 1 0.000950968 -0.000332380 0.000373350 62 6 -0.001539118 0.002590292 0.000258618 63 8 0.000015006 -0.000681099 -0.000364920 64 8 0.001715950 -0.001563052 0.000815574 65 6 0.000117750 0.000277526 0.000143765 66 1 -0.000452669 -0.000191686 0.000903469 67 1 0.001013113 -0.000168115 -0.000147933 68 1 -0.000723037 0.000074276 -0.001059277 69 6 0.001212992 -0.001651375 0.000024652 70 6 -0.000073598 -0.000777553 -0.000991144 71 6 -0.000266508 0.000962197 0.000057832 72 6 0.001286877 -0.000740762 -0.000113151 73 6 -0.000390483 -0.001675495 0.000463761 74 1 -0.000910838 0.001001860 -0.000632472 75 1 0.000428235 -0.000729977 0.000184964 76 1 -0.001079520 0.000345174 -0.001010618 77 1 0.000316958 0.001122526 -0.000772536 78 1 0.001221537 0.000293231 0.000673181 79 8 -0.000147844 0.001251830 0.000547970 80 8 -0.000778688 0.000214250 -0.000201287 81 1 0.000031320 -0.000279658 0.000172791 82 8 -0.000168326 -0.000063838 0.000026125 83 1 0.000026187 0.000198843 0.000403600 84 8 -0.001643597 0.000433339 -0.000328052 85 1 -0.000310639 -0.000186877 0.000064160 86 6 -0.001112804 -0.001248576 -0.001343480 87 8 -0.000606569 -0.000474617 0.000145984 88 8 0.001980131 0.001259456 0.000195331 89 1 -0.000768367 -0.000378932 0.000879935 ------------------------------------------------------------------- Cartesian Forces: Max 0.005234560 RMS 0.001023454 Leave Link 716 at Sat Mar 29 08:33:47 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004615375 RMS 0.000777279 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 = .77728D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.66D-03 DEPred=-1.67D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 6.0000D-01 1.0336D+00 Trust test= 9.93D-01 RLast= 3.45D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00319 0.00333 0.00431 0.00473 Eigenvalues --- 0.00486 0.00510 0.00532 0.00577 0.00652 Eigenvalues --- 0.00828 0.00957 0.01039 0.01047 0.01066 Eigenvalues --- 0.01094 0.01273 0.01290 0.01321 0.01361 Eigenvalues --- 0.01377 0.01381 0.01406 0.01445 0.01455 Eigenvalues --- 0.01472 0.01491 0.01510 0.01517 0.01519 Eigenvalues --- 0.01523 0.01567 0.01593 0.01622 0.01756 Eigenvalues --- 0.01909 0.02161 0.02205 0.02213 0.02264 Eigenvalues --- 0.02372 0.02417 0.02994 0.03039 0.03117 Eigenvalues --- 0.03460 0.03682 0.03730 0.04168 0.04275 Eigenvalues --- 0.04407 0.04468 0.04509 0.04603 0.04633 Eigenvalues --- 0.04703 0.04753 0.04780 0.04851 0.04856 Eigenvalues --- 0.04874 0.04915 0.04984 0.05034 0.05144 Eigenvalues --- 0.05204 0.05225 0.05460 0.05601 0.05625 Eigenvalues --- 0.05668 0.05865 0.05976 0.06005 0.06114 Eigenvalues --- 0.06337 0.06534 0.06546 0.06618 0.06681 Eigenvalues --- 0.06791 0.06795 0.06826 0.06931 0.07088 Eigenvalues --- 0.07134 0.07290 0.07347 0.07472 0.07635 Eigenvalues --- 0.08211 0.08252 0.08301 0.08644 0.09278 Eigenvalues --- 0.09305 0.09695 0.10049 0.10235 0.10254 Eigenvalues --- 0.10264 0.10624 0.10711 0.10716 0.10718 Eigenvalues --- 0.11223 0.11561 0.12086 0.12231 0.12295 Eigenvalues --- 0.12733 0.15145 0.15380 0.15607 0.15723 Eigenvalues --- 0.15922 0.15967 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16013 0.16021 0.16051 0.16218 0.16640 Eigenvalues --- 0.16785 0.17197 0.17275 0.17440 0.17848 Eigenvalues --- 0.18620 0.19022 0.19325 0.19515 0.19785 Eigenvalues --- 0.20134 0.20216 0.20529 0.20755 0.20970 Eigenvalues --- 0.21475 0.22096 0.23272 0.23763 0.24620 Eigenvalues --- 0.24817 0.24949 0.24975 0.24990 0.24996 Eigenvalues --- 0.25000 0.25000 0.25001 0.25063 0.25205 Eigenvalues --- 0.25927 0.25995 0.26172 0.26377 0.26445 Eigenvalues --- 0.26598 0.27147 0.27219 0.27617 0.27697 Eigenvalues --- 0.27773 0.27912 0.28099 0.28382 0.28485 Eigenvalues --- 0.28885 0.30258 0.30341 0.30411 0.30450 Eigenvalues --- 0.30481 0.30598 0.30621 0.30668 0.30754 Eigenvalues --- 0.30783 0.30809 0.30851 0.30878 0.30908 Eigenvalues --- 0.31003 0.31098 0.31159 0.31206 0.31397 Eigenvalues --- 0.31547 0.31607 0.31672 0.31791 0.31831 Eigenvalues --- 0.31914 0.31935 0.31939 0.31949 0.31969 Eigenvalues --- 0.32070 0.32842 0.33538 0.33877 0.37560 Eigenvalues --- 0.38180 0.38494 0.40029 0.40636 0.40677 Eigenvalues --- 0.40761 0.40918 0.41073 0.41169 0.41268 Eigenvalues --- 0.41521 0.41764 0.42159 0.42551 0.42887 Eigenvalues --- 0.42947 0.43204 0.43369 0.43561 0.43603 Eigenvalues --- 0.44106 0.44567 0.45578 0.46662 0.47372 Eigenvalues --- 0.49018 0.51868 0.52465 0.52680 0.53035 Eigenvalues --- 0.53285 0.53363 0.53433 0.53652 0.53747 Eigenvalues --- 0.53759 0.53934 0.54132 0.54451 0.54614 Eigenvalues --- 0.61253 0.62961 0.87020 0.89932 0.90175 Eigenvalues --- 0.90457 RFO step: Lambda=-3.28432901D-03 EMin= 2.41838323D-03 Quartic linear search produced a step of 0.16442. Iteration 1 RMS(Cart)= 0.06071549 RMS(Int)= 0.00413694 Iteration 2 RMS(Cart)= 0.00472562 RMS(Int)= 0.00012211 Iteration 3 RMS(Cart)= 0.00011568 RMS(Int)= 0.00004740 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004740 ITry= 1 IFail=0 DXMaxC= 3.39D-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 2.53307 0.00034 0.00001 0.00006 0.00008 2.53315 R2 2.58303 -0.00063 0.00006 -0.00217 -0.00210 2.58093 R3 2.84272 0.00062 -0.00071 -0.00003 -0.00074 2.84198 R4 2.89951 0.00021 0.00002 0.00542 0.00542 2.90493 R5 2.08048 -0.00183 0.00010 -0.00817 -0.00807 2.07241 R6 2.69380 -0.00071 0.00012 -0.00098 -0.00086 2.69294 R7 2.67088 -0.00330 -0.00021 -0.00677 -0.00698 2.66390 R8 2.90202 -0.00059 0.00017 -0.00129 -0.00114 2.90087 R9 2.08285 -0.00141 0.00016 -0.00592 -0.00576 2.07709 R10 2.65765 0.00202 -0.00009 0.00273 0.00265 2.66029 R11 2.84046 0.00076 -0.00014 0.00290 0.00276 2.84322 R12 2.08078 -0.00134 0.00013 -0.00619 -0.00606 2.07472 R13 2.71352 0.00085 0.00020 0.00419 0.00440 2.71792 R14 2.05248 -0.00081 0.00004 -0.00314 -0.00311 2.04937 R15 2.70438 -0.00159 -0.00004 -0.00238 -0.00242 2.70196 R16 1.85090 0.00087 -0.00030 0.00168 0.00138 1.85228 R17 1.83291 0.00026 0.00005 0.00097 0.00102 1.83393 R18 2.55352 0.00009 0.00023 0.00125 0.00148 2.55500 R19 2.28943 -0.00260 0.00034 -0.00364 -0.00330 2.28612 R20 2.72057 0.00090 0.00012 0.00332 0.00344 2.72401 R21 2.06646 -0.00122 0.00011 -0.00495 -0.00484 2.06162 R22 2.07133 -0.00108 -0.00001 -0.00471 -0.00472 2.06661 R23 2.06402 -0.00139 0.00017 -0.00505 -0.00488 2.05914 R24 2.91646 -0.00060 -0.00056 -0.00556 -0.00615 2.91030 R25 2.07618 -0.00159 0.00016 -0.00672 -0.00656 2.06962 R26 2.70332 0.00086 -0.00026 0.00059 0.00035 2.70368 R27 2.87644 0.00023 -0.00025 0.00120 0.00095 2.87739 R28 2.93912 0.00069 -0.00054 -0.00074 -0.00127 2.93785 R29 2.07065 -0.00203 0.00012 -0.00791 -0.00779 2.06286 R30 2.69546 -0.00098 -0.00006 -0.00310 -0.00315 2.69230 R31 2.65974 0.00107 0.00051 0.00392 0.00443 2.66417 R32 2.91241 -0.00060 -0.00009 -0.00296 -0.00302 2.90939 R33 2.07376 -0.00118 0.00036 -0.00408 -0.00372 2.07004 R34 2.68045 0.00064 0.00016 0.00270 0.00286 2.68331 R35 2.94276 -0.00096 0.00068 0.00334 0.00399 2.94675 R36 2.06913 -0.00190 0.00027 -0.00784 -0.00757 2.06157 R37 2.70623 0.00055 -0.00001 0.00342 0.00341 2.70964 R38 2.05956 -0.00112 0.00036 -0.00420 -0.00383 2.05573 R39 2.70511 -0.00050 0.00054 0.00092 0.00146 2.70657 R40 1.83114 0.00063 0.00012 0.00191 0.00202 1.83316 R41 1.83746 0.00020 -0.00004 0.00051 0.00047 1.83793 R42 2.52762 0.00007 0.00014 -0.00047 -0.00033 2.52729 R43 2.29473 -0.00225 0.00009 -0.00384 -0.00375 2.29099 R44 2.72252 -0.00006 -0.00006 0.00034 0.00028 2.72280 R45 2.06268 -0.00121 0.00002 -0.00528 -0.00526 2.05741 R46 2.06773 -0.00103 0.00003 -0.00443 -0.00440 2.06333 R47 2.06789 -0.00101 0.00002 -0.00436 -0.00433 2.06355 R48 2.90823 0.00066 0.00101 0.00623 0.00723 2.91546 R49 2.07788 -0.00141 0.00012 -0.00621 -0.00610 2.07178 R50 2.71635 -0.00090 -0.00002 -0.00196 -0.00199 2.71436 R51 2.87177 0.00037 -0.00037 0.00093 0.00056 2.87233 R52 2.94423 -0.00025 0.00032 0.00132 0.00164 2.94587 R53 2.06960 -0.00137 0.00018 -0.00582 -0.00564 2.06396 R54 2.70696 -0.00106 0.00077 0.00189 0.00267 2.70964 R55 2.65154 -0.00083 0.00016 -0.00237 -0.00221 2.64933 R56 2.90135 -0.00008 0.00005 0.00016 0.00021 2.90156 R57 2.07856 -0.00125 0.00018 -0.00510 -0.00493 2.07363 R58 2.66904 0.00009 -0.00010 -0.00051 -0.00061 2.66843 R59 2.94902 0.00075 -0.00120 -0.00438 -0.00558 2.94343 R60 2.06905 -0.00184 0.00009 -0.00777 -0.00768 2.06137 R61 2.69114 0.00085 0.00023 0.00450 0.00473 2.69587 R62 2.06659 -0.00121 0.00006 -0.00548 -0.00542 2.06117 R63 2.70177 -0.00213 0.00042 -0.00336 -0.00294 2.69883 R64 1.84249 0.00014 0.00005 0.00075 0.00080 1.84329 R65 1.83459 0.00027 0.00001 0.00064 0.00065 1.83525 R66 2.53891 -0.00066 -0.00010 -0.00272 -0.00282 2.53609 R67 2.29123 -0.00229 0.00010 -0.00387 -0.00377 2.28746 R68 2.72795 -0.00003 0.00001 0.00066 0.00067 2.72862 R69 2.06746 -0.00099 0.00002 -0.00438 -0.00436 2.06310 R70 2.06669 -0.00102 0.00004 -0.00436 -0.00432 2.06237 R71 2.06253 -0.00125 0.00004 -0.00534 -0.00530 2.05722 R72 2.92600 0.00025 -0.00002 0.00120 0.00117 2.92717 R73 2.07593 -0.00147 0.00019 -0.00601 -0.00582 2.07011 R74 2.70039 0.00117 -0.00015 0.00198 0.00183 2.70222 R75 2.92175 0.00069 -0.00073 0.00125 0.00052 2.92227 R76 2.91337 0.00049 0.00002 0.00287 0.00290 2.91628 R77 2.07594 -0.00138 0.00018 -0.00557 -0.00539 2.07055 R78 2.75744 0.00012 0.00023 0.00109 0.00133 2.75877 R79 2.59374 -0.00055 0.00004 -0.00212 -0.00208 2.59166 R80 2.91098 -0.00069 0.00009 -0.00077 -0.00068 2.91031 R81 2.07947 -0.00077 0.00010 -0.00391 -0.00381 2.07566 R82 2.69015 0.00014 -0.00013 0.00009 -0.00004 2.69010 R83 2.90242 -0.00148 0.00035 -0.00270 -0.00235 2.90008 R84 2.07560 -0.00150 0.00009 -0.00669 -0.00660 2.06900 R85 2.67046 0.00119 -0.00010 0.00297 0.00287 2.67333 R86 2.07509 -0.00137 0.00016 -0.00542 -0.00526 2.06983 R87 1.84414 -0.00001 -0.00012 0.00010 -0.00002 1.84412 R88 1.83342 0.00041 0.00000 0.00103 0.00103 1.83445 R89 1.84921 0.00018 -0.00004 0.00062 0.00058 1.84979 R90 2.53034 -0.00173 0.00022 -0.00338 -0.00316 2.52718 R91 2.29147 -0.00233 0.00016 -0.00386 -0.00370 2.28777 R92 1.85950 -0.00058 -0.00005 -0.00077 -0.00082 1.85868 A1 2.16610 -0.00047 0.00033 -0.00082 -0.00054 2.16556 A2 2.12410 -0.00063 -0.00057 -0.00360 -0.00424 2.11987 A3 1.99285 0.00109 0.00022 0.00414 0.00429 1.99715 A4 1.89181 0.00108 -0.00003 0.00511 0.00507 1.89688 A5 1.95322 0.00043 -0.00074 -0.00138 -0.00212 1.95110 A6 1.96248 -0.00169 0.00162 0.01450 0.01611 1.97859 A7 1.88858 -0.00037 0.00092 0.00160 0.00249 1.89108 A8 1.86338 0.00039 0.00020 -0.00617 -0.00607 1.85731 A9 1.90081 0.00021 -0.00191 -0.01408 -0.01595 1.88485 A10 1.89456 -0.00011 -0.00088 -0.00317 -0.00408 1.89048 A11 1.87009 0.00026 0.00061 0.00204 0.00268 1.87277 A12 1.97022 -0.00091 0.00003 0.00040 0.00043 1.97065 A13 1.87953 -0.00002 0.00044 0.00068 0.00113 1.88066 A14 1.88971 0.00084 -0.00014 0.00028 0.00015 1.88986 A15 1.95693 -0.00004 -0.00007 -0.00034 -0.00042 1.95651 A16 1.93677 -0.00043 -0.00050 -0.00208 -0.00260 1.93417 A17 1.87562 -0.00001 0.00069 0.00193 0.00262 1.87824 A18 1.84957 0.00020 0.00029 0.00138 0.00168 1.85125 A19 1.91594 0.00020 0.00006 0.00060 0.00068 1.91661 A20 1.95453 0.00013 -0.00012 0.00058 0.00046 1.95499 A21 1.92901 -0.00010 -0.00039 -0.00238 -0.00277 1.92624 A22 2.12515 0.00046 -0.00038 0.00060 0.00021 2.12536 A23 2.06107 -0.00047 0.00020 -0.00313 -0.00292 2.05815 A24 2.09688 0.00002 0.00017 0.00253 0.00271 2.09960 A25 2.02744 0.00001 -0.00073 -0.00045 -0.00120 2.02625 A26 2.12726 -0.00462 -0.00195 -0.02313 -0.02508 2.10218 A27 1.86295 0.00189 -0.00162 0.00418 0.00256 1.86551 A28 1.88149 0.00002 0.00047 0.00187 0.00234 1.88383 A29 2.07737 0.00209 -0.00096 0.00238 0.00095 2.07833 A30 2.11755 -0.00172 -0.00020 -0.00798 -0.00864 2.10891 A31 2.08826 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D140 -2.59123 -0.00008 -0.00055 0.00462 0.00406 -2.58717 D141 -0.43149 -0.00025 -0.00095 0.00259 0.00165 -0.42984 D142 -2.48035 -0.00016 -0.00110 0.00457 0.00348 -2.47688 D143 1.66333 -0.00029 -0.00071 0.00399 0.00328 1.66661 D144 -2.55756 0.00051 -0.00144 0.00515 0.00372 -2.55385 D145 1.67676 0.00060 -0.00159 0.00713 0.00554 1.68230 D146 -0.46275 0.00047 -0.00119 0.00654 0.00535 -0.45739 D147 -0.71871 -0.00016 0.00114 -0.00265 -0.00150 -0.72021 D148 -2.81605 -0.00042 0.00130 -0.00622 -0.00490 -2.82095 D149 1.38762 0.00101 0.00036 -0.00023 0.00013 1.38775 D150 -2.40721 -0.00102 0.00398 -0.04356 -0.03959 -2.44680 D151 -0.27726 -0.00031 0.00313 -0.03854 -0.03542 -0.31268 D152 1.73217 -0.00189 0.00433 -0.04529 -0.04095 1.69122 D153 1.05480 0.00001 0.00107 0.00624 0.00730 1.06210 D154 -3.13262 0.00013 0.00125 0.00581 0.00705 -3.12557 D155 -1.10391 0.00011 0.00144 0.00606 0.00750 -1.09641 D156 3.09384 -0.00012 0.00108 0.00355 0.00463 3.09847 D157 -1.09358 0.00000 0.00126 0.00312 0.00437 -1.08921 D158 0.93513 -0.00003 0.00145 0.00337 0.00483 0.93995 D159 -1.08632 -0.00004 0.00132 0.00727 0.00859 -1.07773 D160 1.00945 0.00007 0.00149 0.00684 0.00833 1.01778 D161 3.03815 0.00005 0.00169 0.00709 0.00879 3.04694 D162 1.13273 0.00044 -0.00261 -0.00516 -0.00776 1.12496 D163 -3.04721 -0.00016 -0.00248 -0.00771 -0.01020 -3.05742 D164 -0.97243 0.00014 -0.00214 -0.00451 -0.00665 -0.97908 D165 -2.59489 -0.00019 -0.00140 -0.02045 -0.02185 -2.61674 D166 -0.51692 -0.00024 -0.00095 -0.01587 -0.01682 -0.53374 D167 1.57530 -0.00018 -0.00167 -0.02021 -0.02188 1.55341 D168 1.58345 0.00008 -0.00236 -0.02196 -0.02432 1.55914 D169 -2.62176 0.00003 -0.00191 -0.01738 -0.01929 -2.64105 D170 -0.52955 0.00008 -0.00263 -0.02172 -0.02435 -0.55390 D171 -0.46879 0.00013 -0.00160 -0.01753 -0.01913 -0.48792 D172 1.60919 0.00008 -0.00115 -0.01295 -0.01410 1.59508 D173 -2.58179 0.00013 -0.00187 -0.01728 -0.01917 -2.60096 D174 1.48546 -0.00052 -0.00301 -0.04558 -0.04861 1.43686 D175 -0.65885 -0.00057 -0.00274 -0.04634 -0.04906 -0.70791 D176 -2.73438 -0.00074 -0.00199 -0.04268 -0.04467 -2.77905 D177 2.66211 0.00079 -0.00443 0.02556 0.02117 2.68329 D178 -1.53467 0.00151 -0.00470 0.02916 0.02442 -1.51024 D179 0.58694 -0.00025 -0.00341 0.01556 0.01215 0.59909 D180 3.13158 -0.00029 0.00265 -0.00568 -0.00305 3.12853 D181 0.03729 0.00031 -0.00239 0.00852 0.00615 0.04344 D182 -1.08258 0.00008 0.00048 0.00583 0.00631 -1.07627 D183 1.02567 0.00000 0.00055 0.00505 0.00560 1.03127 D184 3.11076 0.00003 0.00050 0.00506 0.00556 3.11632 D185 -2.55756 -0.00152 0.00249 -0.00401 -0.00151 -2.55908 D186 1.60350 0.00056 0.00107 0.00646 0.00754 1.61103 D187 -0.48374 0.00005 0.00161 0.00414 0.00576 -0.47799 D188 1.69956 -0.00117 0.00148 -0.00012 0.00135 1.70092 D189 -0.42256 0.00091 0.00006 0.01035 0.01040 -0.41216 D190 -2.50980 0.00040 0.00060 0.00803 0.00862 -2.50118 D191 -0.49627 -0.00178 0.00256 -0.00794 -0.00538 -0.50165 D192 -2.61840 0.00031 0.00114 0.00253 0.00367 -2.61473 D193 1.57755 -0.00021 0.00168 0.00021 0.00189 1.57944 D194 -0.68898 -0.00066 -0.00033 -0.00820 -0.00851 -0.69750 D195 -2.74847 -0.00010 -0.00128 -0.00298 -0.00425 -2.75272 D196 1.53933 -0.00039 -0.00107 -0.00317 -0.00424 1.53509 D197 2.46876 -0.00004 0.00049 0.00517 0.00565 2.47440 D198 -0.69825 -0.00024 0.00149 -0.00629 -0.00479 -0.70304 D199 -1.73763 -0.00020 0.00088 0.00122 0.00209 -1.73554 D200 1.37854 -0.00041 0.00188 -0.01024 -0.00835 1.37020 D201 0.23815 0.00050 0.00106 0.00323 0.00428 0.24244 D202 -2.92886 0.00030 0.00206 -0.00822 -0.00615 -2.93501 D203 1.58112 0.00022 0.00118 0.00892 0.01009 1.59121 D204 -0.51890 0.00032 0.00100 0.01282 0.01381 -0.50509 D205 -2.58846 0.00003 0.00106 0.01072 0.01179 -2.57667 D206 -0.47977 0.00039 0.00130 0.00987 0.01117 -0.46859 D207 -2.57978 0.00049 0.00111 0.01378 0.01489 -2.56489 D208 1.63384 0.00020 0.00118 0.01168 0.01286 1.64671 D209 -2.58257 -0.00010 0.00112 0.00577 0.00689 -2.57567 D210 1.60060 0.00000 0.00094 0.00967 0.01061 1.61121 D211 -0.46896 -0.00028 0.00101 0.00758 0.00859 -0.46037 D212 1.18641 0.00004 -0.00031 -0.00353 -0.00384 1.18258 D213 -0.89818 -0.00011 -0.00005 -0.00382 -0.00386 -0.90204 D214 -2.93969 0.00004 -0.00029 -0.00340 -0.00368 -2.94337 D215 0.55264 0.00036 -0.00228 -0.00566 -0.00795 0.54469 D216 2.68795 0.00020 -0.00244 -0.00731 -0.00975 2.67819 D217 -1.56002 -0.00011 -0.00217 -0.00734 -0.00950 -1.56952 D218 -0.58709 -0.00016 -0.00161 -0.00343 -0.00504 -0.59213 D219 1.44585 0.00012 -0.00223 0.00288 0.00064 1.44649 D220 -2.82852 0.00073 -0.00294 0.00833 0.00539 -2.82313 D221 1.50470 -0.00041 -0.00158 -0.00688 -0.00846 1.49624 D222 -2.74554 -0.00013 -0.00221 -0.00057 -0.00278 -2.74832 D223 -0.73673 0.00047 -0.00292 0.00489 0.00197 -0.73476 D224 -2.66381 -0.00045 -0.00154 -0.00802 -0.00956 -2.67336 D225 -0.63086 -0.00017 -0.00216 -0.00172 -0.00388 -0.63474 D226 1.37795 0.00044 -0.00287 0.00374 0.00087 1.37883 D227 -3.02769 0.00021 0.00055 0.00289 0.00345 -3.02424 D228 -0.90354 -0.00008 0.00036 0.00665 0.00701 -0.89653 D229 1.20348 -0.00002 0.00059 0.00297 0.00356 1.20704 D230 -1.02674 -0.00123 0.00115 -0.01077 -0.00960 -1.03633 D231 1.06007 -0.00007 0.00093 -0.00528 -0.00437 1.05570 D232 3.14147 0.00026 0.00004 0.00106 0.00107 -3.14065 D233 -3.05662 -0.00103 0.00166 -0.01481 -0.01313 -3.06974 D234 -0.96981 0.00013 0.00143 -0.00932 -0.00790 -0.97771 D235 1.11159 0.00046 0.00054 -0.00298 -0.00246 1.10913 D236 1.18819 -0.00131 0.00245 -0.02002 -0.01754 1.17064 D237 -3.00819 -0.00016 0.00222 -0.01453 -0.01232 -3.02051 D238 -0.92679 0.00017 0.00133 -0.00819 -0.00688 -0.93367 D239 1.10346 0.00020 -0.00070 -0.00252 -0.00321 1.10025 D240 -1.10696 0.00022 -0.00178 0.00520 0.00341 -1.10355 D241 3.12402 0.00011 -0.00113 0.00027 -0.00086 3.12316 D242 -0.02036 -0.00002 0.00107 -0.00297 -0.00191 -0.02227 D243 -3.13693 0.00019 0.00008 0.00843 0.00853 -3.12840 Item Value Threshold Converged? Maximum Force 0.004615 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.338918 0.001800 NO RMS Displacement 0.061612 0.001200 NO Predicted change in Energy=-2.081119D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 08:33:47 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 -7.401738 -0.093365 1.013057 2 6 0 -5.960667 -0.044464 -0.865563 3 6 0 -6.751223 1.159207 -1.403388 4 6 0 -8.237634 0.939466 -1.089133 5 6 0 -8.418090 0.435005 0.316809 6 1 0 -6.636823 1.163370 -2.496561 7 1 0 -8.748259 1.904244 -1.206759 8 1 0 -9.385279 0.503124 0.802606 9 1 0 -6.327087 -0.953569 -1.357450 10 8 0 -6.124243 -0.198706 0.541632 11 8 0 -4.579448 0.026909 -1.138181 12 8 0 -6.353163 2.379170 -0.824559 13 1 0 -5.478663 2.603473 -1.206266 14 8 0 -8.715925 -0.002280 -2.065321 15 1 0 -9.593192 -0.306142 -1.782671 16 6 0 -7.585885 -0.579061 2.424419 17 8 0 -6.846410 -1.623025 2.861856 18 8 0 -8.343145 -0.014756 3.180493 19 6 0 -6.287055 -2.619761 1.983494 20 1 0 -6.223126 -3.524456 2.589824 21 1 0 -6.940855 -2.809438 1.127612 22 1 0 -5.295302 -2.340022 1.629226 23 6 0 -2.364799 -0.406246 -0.390716 24 6 0 -0.916706 1.438819 -0.704345 25 6 0 -1.869659 2.198618 0.260799 26 6 0 -3.329725 1.910245 -0.133356 27 6 0 -3.655162 0.385443 -0.107881 28 1 0 -1.814759 -0.551606 0.545119 29 1 0 -1.704727 3.274884 0.140842 30 1 0 -3.983555 2.432558 0.566524 31 1 0 -4.047197 0.101571 0.866351 32 1 0 -0.600840 2.070783 -1.536502 33 8 0 -1.554844 0.322560 -1.317964 34 8 0 0.201604 1.039411 0.055556 35 8 0 -1.670763 1.859029 1.625120 36 1 0 -0.930214 1.233858 1.667324 37 8 0 -3.585922 2.486644 -1.421043 38 1 0 -3.369547 1.812666 -2.088027 39 6 0 -2.685647 -1.811039 -0.882723 40 8 0 -2.104419 -2.116314 -2.047875 41 8 0 -3.381797 -2.563617 -0.235602 42 6 0 -2.385199 -3.440073 -2.542699 43 1 0 -1.828447 -3.522774 -3.474652 44 1 0 -2.055306 -4.194031 -1.825142 45 1 0 -3.456303 -3.557444 -2.719879 46 6 0 2.601811 0.941252 -0.281052 47 6 0 3.549917 -1.014293 0.650760 48 6 0 2.607636 -1.776173 -0.329939 49 6 0 1.202336 -1.163644 -0.243242 50 6 0 1.230866 0.338957 -0.652497 51 1 0 3.297397 0.724901 -1.100386 52 1 0 2.553662 -2.818971 0.007354 53 1 0 0.524445 -1.695753 -0.911999 54 1 0 1.080300 0.428741 -1.729043 55 1 0 3.570465 -1.494676 1.631430 56 8 0 3.086801 0.316200 0.917812 57 8 0 4.834346 -0.972985 0.090371 58 8 0 3.046123 -1.697591 -1.669904 59 1 0 3.903646 -2.160141 -1.716412 60 8 0 0.693581 -1.348672 1.076645 61 1 0 1.061741 -0.639783 1.629012 62 6 0 2.554543 2.454431 -0.145544 63 8 0 3.260359 2.908756 0.901593 64 8 0 1.981742 3.154847 -0.949636 65 6 0 3.260620 4.343556 1.063660 66 1 0 3.712101 4.824048 0.193489 67 1 0 2.239450 4.708255 1.187239 68 1 0 3.848472 4.531943 1.960357 69 6 0 7.135296 -1.733554 0.166941 70 6 0 7.443226 0.507792 -0.679599 71 6 0 6.772269 1.190871 0.530678 72 6 0 6.368441 0.168088 1.608938 73 6 0 5.942000 -1.161423 0.971980 74 1 0 7.700879 -2.402444 0.824755 75 1 0 5.873199 1.713453 0.177058 76 1 0 7.261320 -0.029033 2.211142 77 1 0 5.659035 -1.870949 1.756964 78 1 0 6.688751 0.251009 -1.431504 79 8 0 8.073117 -0.733344 -0.239067 80 8 0 8.398513 1.288816 -1.278177 81 1 0 8.788873 1.838778 -0.572855 82 8 0 7.706057 2.128023 1.056280 83 1 0 7.331346 2.481506 1.879078 84 8 0 5.409588 0.709305 2.497172 85 1 0 4.600693 0.913722 1.985232 86 6 0 6.700899 -2.578598 -1.053117 87 8 0 7.488038 -2.400678 -2.119511 88 8 0 5.770469 -3.353077 -1.042213 89 1 0 8.164561 -1.734823 -1.861889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1330476 0.0225650 0.0214364 Leave Link 202 at Sat Mar 29 08:33:47 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7769.7354880746 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 08:33:47 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 677 684 687 689 701 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 08:33:51 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 08:33:51 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.004038 0.000625 -0.004719 Rot= 1.000000 -0.000284 0.000051 0.000222 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= -2856.85959373893 Leave Link 401 at Sat Mar 29 08:33:58 2014, MaxMem= 1048576000 cpu: 52.5 (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= -2856.93583045685 DIIS: error= 1.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93583045685 IErMin= 1 ErrMin= 1.93D-03 ErrMax= 1.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-02 BMatP= 1.56D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.350 Goal= None Shift= 0.000 GapD= 1.350 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.76D-04 MaxDP=2.74D-02 OVMax= 3.43D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.76D-04 CP: 1.00D+00 E= -2856.96356510225 Delta-E= -0.027734645391 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96356510225 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-04 BMatP= 1.56D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: -0.341D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.340D-01 0.103D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.79D-05 MaxDP=4.22D-03 DE=-2.77D-02 OVMax= 7.55D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.63D-05 CP: 9.99D-01 1.05D+00 E= -2856.96322226585 Delta-E= 0.000342836394 Rises=F Damp=F DIIS: error= 7.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96356510225 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 7.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 4.62D-04 IDIUse=3 WtCom= 2.71D-01 WtEn= 7.29D-01 Coeff-Com: -0.472D-01 0.665D+00 0.382D+00 Coeff-En: 0.000D+00 0.631D+00 0.369D+00 Coeff: -0.128D-01 0.640D+00 0.373D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.07D-05 MaxDP=3.18D-03 DE= 3.43D-04 OVMax= 6.05D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.85D-05 CP: 9.99D-01 1.08D+00 4.60D-01 E= -2856.96409657038 Delta-E= -0.000874304533 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96409657038 IErMin= 4 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-05 BMatP= 4.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.215D-01 0.233D+00 0.211D+00 0.577D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.214D-01 0.232D+00 0.211D+00 0.578D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.31D-06 MaxDP=9.41D-04 DE=-8.74D-04 OVMax= 1.33D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96409519815 Delta-E= 0.000001372233 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96409519815 IErMin= 1 ErrMin= 7.37D-05 ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.31D-06 MaxDP=9.41D-04 DE= 1.37D-06 OVMax= 1.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -2856.96408464286 Delta-E= 0.000010555292 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96409519815 IErMin= 1 ErrMin= 7.37D-05 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 1.50D-05 IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 Coeff-Com: 0.604D+00 0.396D+00 Coeff-En: 0.651D+00 0.349D+00 Coeff: 0.630D+00 0.370D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.99D-06 MaxDP=7.47D-04 DE= 1.06D-05 OVMax= 1.13D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.69D-06 CP: 1.00D+00 9.24D-01 E= -2856.96410713227 Delta-E= -0.000022489407 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96410713227 IErMin= 3 ErrMin= 3.70D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D+00 0.165D+00 0.731D+00 Coeff: 0.104D+00 0.165D+00 0.731D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.04D-04 DE=-2.25D-05 OVMax= 2.81D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 9.36D-01 8.81D-01 E= -2856.96410748473 Delta-E= -0.000000352466 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96410748473 IErMin= 4 ErrMin= 1.87D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.631D-01 0.494D+00 0.446D+00 Coeff: -0.311D-02 0.631D-01 0.494D+00 0.446D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.20D-07 MaxDP=7.00D-05 DE=-3.52D-07 OVMax= 9.96D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 9.40D-01 8.94D-01 4.76D-01 E= -2856.96410802791 Delta-E= -0.000000543178 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96410802791 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.330D-01 0.269D+00 0.254D+00 0.447D+00 Coeff: -0.372D-02 0.330D-01 0.269D+00 0.254D+00 0.447D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.02D-05 DE=-5.43D-07 OVMax= 9.10D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.44D-08 CP: 1.00D+00 9.40D-01 8.93D-01 4.72D-01 6.11D-01 E= -2856.96410803630 Delta-E= -0.000000008393 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96410803630 IErMin= 6 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.959D-02 0.802D-01 0.771D-01 0.199D+00 0.635D+00 Coeff: -0.136D-02 0.959D-02 0.802D-01 0.771D-01 0.199D+00 0.635D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=3.42D-06 DE=-8.39D-09 OVMax= 4.60D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 9.40D-01 8.93D-01 4.72D-01 6.56D-01 CP: 9.13D-01 E= -2856.96410803634 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96410803634 IErMin= 7 ErrMin= 3.52D-07 ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 3.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.124D-03 0.234D-02 0.312D-02 0.473D-01 0.412D+00 Coeff-Com: 0.535D+00 Coeff: -0.192D-03 0.124D-03 0.234D-02 0.312D-02 0.473D-01 0.412D+00 Coeff: 0.535D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.18D-06 DE=-3.64D-11 OVMax= 3.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 9.40D-01 8.93D-01 4.73D-01 6.66D-01 CP: 9.66D-01 6.68D-01 E= -2856.96410803663 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96410803663 IErMin= 8 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-04-0.122D-02-0.938D-02-0.849D-02 0.109D-02 0.158D+00 Coeff-Com: 0.321D+00 0.539D+00 Coeff: 0.651D-04-0.122D-02-0.938D-02-0.849D-02 0.109D-02 0.158D+00 Coeff: 0.321D+00 0.539D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=5.87D-07 DE=-2.87D-10 OVMax= 8.70D-07 SCF Done: E(RB3LYP) = -2856.96410804 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0086 KE= 2.832511598077D+03 PE=-2.223172054617D+04 EE= 8.772509351981D+03 Leave Link 502 at Sat Mar 29 08:40:38 2014, MaxMem= 1048576000 cpu: 3189.7 (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 08:40:39 2014, MaxMem= 1048576000 cpu: 6.2 (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 08:40:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 08:41:56 2014, MaxMem= 1048576000 cpu: 613.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.59219861D+00-1.64419362D-01-4.85800981D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648097 0.000270562 -0.000624638 2 6 0.000811488 0.000235853 0.001626117 3 6 -0.000739752 -0.001290227 -0.000062203 4 6 -0.000634625 -0.000621865 0.000766200 5 6 0.000264877 -0.000163741 -0.001080703 6 1 0.000140305 -0.000183278 -0.000380874 7 1 0.000141961 0.000649059 -0.000102269 8 1 -0.000386751 -0.000085646 -0.000099577 9 1 -0.000626995 -0.000408073 -0.000364681 10 8 -0.004282490 -0.003093854 0.000152304 11 8 0.000025098 0.002408170 -0.001967201 12 8 0.001725941 0.000661047 -0.000938988 13 1 0.000511342 -0.000059953 0.001414146 14 8 0.000167300 0.000336958 -0.000392131 15 1 0.000465481 0.000153199 0.000376680 16 6 0.004770423 0.001886067 0.001595605 17 8 -0.001619029 0.000471884 0.000018170 18 8 -0.001439318 -0.002025601 0.000322547 19 6 -0.000559151 0.000704306 -0.000191847 20 1 -0.000153033 -0.000517442 0.000352959 21 1 -0.000527788 0.000448667 -0.000538563 22 1 0.000483359 0.001033204 -0.000153988 23 6 -0.000343816 -0.000650269 0.000790538 24 6 -0.003208549 -0.003145910 -0.001176490 25 6 0.001106345 0.000478202 0.000695058 26 6 0.000093938 0.000431894 -0.000871855 27 6 0.002911122 -0.000539431 0.001595192 28 1 0.000465886 0.000469516 0.000507223 29 1 0.001333234 0.000705805 -0.000929402 30 1 -0.000779774 0.000223415 0.000237368 31 1 0.001038730 0.000658974 -0.000497838 32 1 0.000354431 0.000203604 -0.000617923 33 8 0.002396855 0.001722834 0.000252709 34 8 0.002461077 0.000655970 -0.000691102 35 8 -0.005102215 -0.003631630 0.000126403 36 1 0.002969639 0.002188215 -0.000719785 37 8 -0.001500764 0.000352734 -0.000007841 38 1 -0.000324793 -0.000404414 0.000655284 39 6 -0.000101360 0.002694097 0.000697978 40 8 0.000250939 -0.001164188 -0.000412881 41 8 -0.000146110 -0.001662628 -0.000267483 42 6 0.000165034 0.000417311 0.000089587 43 1 0.000297432 -0.000155967 -0.000620446 44 1 0.000169480 -0.000354102 0.000385346 45 1 -0.000514648 -0.000054044 -0.000081356 46 6 -0.001370308 0.000007734 0.000120797 47 6 0.000460125 -0.000128945 -0.000798481 48 6 0.000699561 0.000723896 0.000880739 49 6 0.000364634 -0.000147938 0.001555015 50 6 -0.000545504 0.000982574 0.001427310 51 1 0.000204889 -0.000419665 -0.000400948 52 1 -0.000013732 -0.000325124 0.000169945 53 1 -0.000037850 -0.001039366 -0.000144267 54 1 -0.000667221 0.000711237 -0.000631250 55 1 -0.000121672 -0.000379144 0.000374317 56 8 -0.001128821 -0.000704782 -0.001032802 57 8 -0.000776606 -0.000979131 -0.001129741 58 8 0.000334134 -0.000107653 -0.000583225 59 1 -0.000537219 0.000439266 0.000418920 60 8 -0.000502093 -0.000024718 -0.001221068 61 1 0.000724002 -0.000398447 0.000036607 62 6 -0.000255130 -0.000766712 -0.000313615 63 8 -0.000271999 0.000740851 0.000138083 64 8 -0.000160196 0.000708526 -0.000082140 65 6 0.000126891 -0.000277522 0.000040719 66 1 0.000215339 0.000115645 -0.000474192 67 1 -0.000534487 0.000068439 0.000064030 68 1 0.000363530 0.000043550 0.000525367 69 6 -0.001312704 0.000834484 0.000084287 70 6 -0.000344154 -0.000500135 0.000978462 71 6 0.000205510 -0.000139816 0.000122004 72 6 -0.000626406 0.000299924 0.000252302 73 6 0.001051510 0.000397962 0.000342211 74 1 0.000233538 -0.000000502 0.000498813 75 1 -0.000207475 0.000189043 -0.000105335 76 1 0.000636647 -0.000078637 0.000319376 77 1 -0.000018988 -0.000419531 0.000207952 78 1 -0.000262862 -0.000303867 -0.000365443 79 8 0.000327386 0.000628800 -0.000190353 80 8 0.000028184 0.000132387 0.000143780 81 1 0.000609591 0.000003577 -0.000066503 82 8 -0.000189386 -0.000016523 -0.000152184 83 1 0.000072141 -0.000139480 -0.000037917 84 8 0.001848856 -0.000002229 0.000460465 85 1 -0.000413690 0.000287209 0.000500145 86 6 0.000310167 -0.000357422 0.000560734 87 8 -0.000210224 -0.000417489 -0.001159302 88 8 -0.000399263 0.000329462 -0.000102564 89 1 0.000208697 0.000180930 -0.000096398 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102215 RMS 0.000999992 Leave Link 716 at Sat Mar 29 08:41:56 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 0.007122548 RMS 0.001062580 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 = .10626D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.82D-03 DEPred=-2.08D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 1.0091D+00 1.6970D+00 Trust test= 8.73D-01 RLast= 5.66D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00318 0.00327 0.00410 0.00476 Eigenvalues --- 0.00486 0.00505 0.00535 0.00550 0.00649 Eigenvalues --- 0.00721 0.00964 0.01036 0.01051 0.01091 Eigenvalues --- 0.01121 0.01273 0.01290 0.01307 0.01365 Eigenvalues --- 0.01377 0.01383 0.01392 0.01443 0.01455 Eigenvalues --- 0.01472 0.01488 0.01508 0.01516 0.01519 Eigenvalues --- 0.01527 0.01574 0.01607 0.01748 0.01905 Eigenvalues --- 0.01952 0.02161 0.02206 0.02236 0.02264 Eigenvalues --- 0.02352 0.02499 0.03001 0.03052 0.03116 Eigenvalues --- 0.03573 0.03687 0.03729 0.04178 0.04319 Eigenvalues --- 0.04443 0.04477 0.04533 0.04597 0.04642 Eigenvalues --- 0.04718 0.04756 0.04801 0.04847 0.04861 Eigenvalues --- 0.04871 0.04919 0.04999 0.05050 0.05149 Eigenvalues --- 0.05201 0.05223 0.05448 0.05611 0.05660 Eigenvalues --- 0.05711 0.05871 0.05953 0.05979 0.06105 Eigenvalues --- 0.06341 0.06528 0.06538 0.06630 0.06685 Eigenvalues --- 0.06785 0.06818 0.06844 0.06931 0.07081 Eigenvalues --- 0.07134 0.07276 0.07395 0.07459 0.07628 Eigenvalues --- 0.08203 0.08257 0.08278 0.08643 0.09246 Eigenvalues --- 0.09353 0.09678 0.10036 0.10237 0.10248 Eigenvalues --- 0.10284 0.10607 0.10697 0.10699 0.10704 Eigenvalues --- 0.11298 0.11561 0.12087 0.12210 0.12251 Eigenvalues --- 0.13066 0.15222 0.15401 0.15627 0.15659 Eigenvalues --- 0.15880 0.15963 0.15986 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16019 0.16026 0.16132 0.16327 0.16638 Eigenvalues --- 0.16784 0.17213 0.17233 0.17490 0.17827 Eigenvalues --- 0.18699 0.19113 0.19504 0.19536 0.19990 Eigenvalues --- 0.20149 0.20197 0.20629 0.20917 0.21442 Eigenvalues --- 0.21814 0.22253 0.23438 0.23735 0.24786 Eigenvalues --- 0.24891 0.24932 0.24984 0.24990 0.24993 Eigenvalues --- 0.24996 0.25000 0.25015 0.25185 0.25681 Eigenvalues --- 0.25971 0.26170 0.26312 0.26398 0.26495 Eigenvalues --- 0.26621 0.27124 0.27446 0.27587 0.27738 Eigenvalues --- 0.27815 0.27918 0.28257 0.28464 0.28858 Eigenvalues --- 0.30256 0.30340 0.30410 0.30442 0.30471 Eigenvalues --- 0.30597 0.30619 0.30659 0.30748 0.30778 Eigenvalues --- 0.30798 0.30848 0.30872 0.30904 0.30939 Eigenvalues --- 0.31096 0.31158 0.31206 0.31381 0.31543 Eigenvalues --- 0.31605 0.31670 0.31791 0.31830 0.31913 Eigenvalues --- 0.31935 0.31939 0.31949 0.31968 0.32063 Eigenvalues --- 0.32813 0.33536 0.33875 0.36175 0.37699 Eigenvalues --- 0.38487 0.38702 0.40441 0.40664 0.40694 Eigenvalues --- 0.40883 0.40959 0.41121 0.41250 0.41421 Eigenvalues --- 0.41721 0.42146 0.42533 0.42754 0.42916 Eigenvalues --- 0.43024 0.43235 0.43556 0.43593 0.44085 Eigenvalues --- 0.44365 0.44823 0.46640 0.47202 0.48904 Eigenvalues --- 0.50976 0.52133 0.52491 0.52883 0.53039 Eigenvalues --- 0.53124 0.53363 0.53434 0.53743 0.53751 Eigenvalues --- 0.53881 0.54132 0.54447 0.54530 0.55297 Eigenvalues --- 0.59471 0.64132 0.87134 0.89978 0.90158 Eigenvalues --- 0.90457 RFO step: Lambda=-3.61847033D-03 EMin= 1.50075100D-03 Quartic linear search produced a step of 0.05930. Iteration 1 RMS(Cart)= 0.09909944 RMS(Int)= 0.00762727 Iteration 2 RMS(Cart)= 0.00873729 RMS(Int)= 0.00037545 Iteration 3 RMS(Cart)= 0.00038412 RMS(Int)= 0.00003769 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00003769 ITry= 1 IFail=0 DXMaxC= 6.21D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53315 0.00029 0.00000 0.00058 0.00059 2.53374 R2 2.58093 -0.00014 -0.00012 -0.00146 -0.00158 2.57935 R3 2.84198 0.00055 -0.00004 0.00131 0.00126 2.84325 R4 2.90493 -0.00138 0.00032 0.00451 0.00483 2.90976 R5 2.07241 0.00071 -0.00048 -0.00512 -0.00560 2.06681 R6 2.69294 0.00082 -0.00005 0.00093 0.00088 2.69382 R7 2.66390 0.00250 -0.00041 -0.00078 -0.00119 2.66271 R8 2.90087 0.00006 -0.00007 -0.00183 -0.00190 2.89897 R9 2.07709 0.00039 -0.00034 -0.00361 -0.00395 2.07314 R10 2.66029 0.00135 0.00016 0.00310 0.00326 2.66355 R11 2.84322 -0.00039 0.00016 0.00134 0.00150 2.84471 R12 2.07472 0.00052 -0.00036 -0.00374 -0.00410 2.07062 R13 2.71792 -0.00052 0.00026 0.00286 0.00312 2.72104 R14 2.04937 0.00029 -0.00018 -0.00177 -0.00195 2.04742 R15 2.70196 0.00138 -0.00014 0.00121 0.00106 2.70302 R16 1.85228 -0.00011 0.00008 0.00186 0.00194 1.85422 R17 1.83393 -0.00036 0.00006 0.00023 0.00029 1.83422 R18 2.55500 -0.00312 0.00009 -0.00151 -0.00142 2.55358 R19 2.28612 0.00016 -0.00020 -0.00281 -0.00300 2.28312 R20 2.72401 -0.00111 0.00020 0.00100 0.00121 2.72522 R21 2.06162 0.00062 -0.00029 -0.00228 -0.00256 2.05905 R22 2.06661 0.00066 -0.00028 -0.00235 -0.00263 2.06398 R23 2.05914 0.00076 -0.00029 -0.00240 -0.00269 2.05645 R24 2.91030 0.00076 -0.00036 -0.00384 -0.00426 2.90604 R25 2.06962 0.00060 -0.00039 -0.00374 -0.00413 2.06549 R26 2.70368 0.00131 0.00002 0.00230 0.00237 2.70605 R27 2.87739 0.00030 0.00006 0.00171 0.00177 2.87916 R28 2.93785 0.00018 -0.00008 -0.00229 -0.00235 2.93550 R29 2.06286 0.00069 -0.00046 -0.00433 -0.00479 2.05807 R30 2.69230 -0.00252 -0.00019 -0.00777 -0.00796 2.68434 R31 2.66417 0.00060 0.00026 0.00428 0.00454 2.66871 R32 2.90939 -0.00057 -0.00018 -0.00496 -0.00509 2.90430 R33 2.07004 0.00100 -0.00022 -0.00022 -0.00044 2.06960 R34 2.68331 -0.00052 0.00017 0.00130 0.00147 2.68478 R35 2.94675 -0.00135 0.00024 0.00185 0.00204 2.94879 R36 2.06157 0.00073 -0.00045 -0.00457 -0.00502 2.05654 R37 2.70964 -0.00028 0.00020 0.00287 0.00307 2.71271 R38 2.05573 -0.00099 -0.00023 -0.00475 -0.00497 2.05075 R39 2.70657 -0.00181 0.00009 -0.00212 -0.00204 2.70453 R40 1.83316 0.00083 0.00012 0.00283 0.00295 1.83611 R41 1.83793 -0.00024 0.00003 0.00005 0.00008 1.83801 R42 2.52729 0.00103 -0.00002 0.00149 0.00147 2.52876 R43 2.29099 0.00097 -0.00022 -0.00231 -0.00253 2.28846 R44 2.72280 0.00019 0.00002 0.00066 0.00068 2.72347 R45 2.05741 0.00070 -0.00031 -0.00249 -0.00281 2.05461 R46 2.06333 0.00055 -0.00026 -0.00217 -0.00243 2.06090 R47 2.06355 0.00052 -0.00026 -0.00216 -0.00242 2.06113 R48 2.91546 -0.00142 0.00043 0.00289 0.00332 2.91878 R49 2.07178 0.00051 -0.00036 -0.00372 -0.00408 2.06769 R50 2.71436 0.00066 -0.00012 -0.00044 -0.00056 2.71380 R51 2.87233 0.00064 0.00003 0.00196 0.00199 2.87432 R52 2.94587 -0.00075 0.00010 -0.00128 -0.00118 2.94469 R53 2.06396 0.00050 -0.00033 -0.00341 -0.00374 2.06022 R54 2.70964 0.00056 0.00016 0.00312 0.00328 2.71292 R55 2.64933 0.00027 -0.00013 -0.00215 -0.00228 2.64704 R56 2.90156 -0.00022 0.00001 -0.00005 -0.00003 2.90153 R57 2.07363 0.00036 -0.00029 -0.00296 -0.00325 2.07038 R58 2.66843 0.00011 -0.00004 -0.00052 -0.00056 2.66787 R59 2.94343 0.00131 -0.00033 -0.00375 -0.00408 2.93936 R60 2.06137 0.00062 -0.00046 -0.00478 -0.00524 2.05614 R61 2.69587 -0.00112 0.00028 0.00255 0.00283 2.69870 R62 2.06117 0.00077 -0.00032 -0.00244 -0.00276 2.05841 R63 2.69883 0.00245 -0.00017 0.00141 0.00124 2.70007 R64 1.84329 -0.00070 0.00005 -0.00015 -0.00010 1.84319 R65 1.83525 0.00000 0.00004 0.00046 0.00050 1.83575 R66 2.53609 0.00042 -0.00017 -0.00171 -0.00188 2.53421 R67 2.28746 0.00054 -0.00022 -0.00255 -0.00277 2.28469 R68 2.72862 -0.00003 0.00004 0.00039 0.00043 2.72905 R69 2.06310 0.00052 -0.00026 -0.00218 -0.00244 2.06066 R70 2.06237 0.00053 -0.00026 -0.00209 -0.00234 2.06003 R71 2.05722 0.00064 -0.00031 -0.00266 -0.00298 2.05425 R72 2.92717 -0.00087 0.00007 -0.00199 -0.00192 2.92525 R73 2.07011 0.00042 -0.00035 -0.00364 -0.00399 2.06612 R74 2.70222 -0.00020 0.00011 0.00185 0.00196 2.70418 R75 2.92227 0.00080 0.00003 0.00294 0.00297 2.92524 R76 2.91628 -0.00020 0.00017 0.00247 0.00265 2.91893 R77 2.07055 0.00050 -0.00032 -0.00298 -0.00330 2.06725 R78 2.75877 -0.00097 0.00008 0.00032 0.00040 2.75917 R79 2.59166 0.00049 -0.00012 -0.00121 -0.00133 2.59033 R80 2.91031 0.00016 -0.00004 -0.00240 -0.00243 2.90787 R81 2.07566 0.00029 -0.00023 -0.00222 -0.00244 2.07322 R82 2.69010 -0.00025 0.00000 -0.00060 -0.00060 2.68950 R83 2.90008 0.00166 -0.00014 0.00169 0.00155 2.90163 R84 2.06900 0.00071 -0.00039 -0.00363 -0.00402 2.06499 R85 2.67333 -0.00026 0.00017 0.00200 0.00217 2.67550 R86 2.06983 0.00043 -0.00031 -0.00313 -0.00344 2.06639 R87 1.84412 0.00020 0.00000 0.00036 0.00036 1.84448 R88 1.83445 -0.00011 0.00006 0.00066 0.00072 1.83517 R89 1.84979 0.00014 0.00003 0.00061 0.00064 1.85043 R90 2.52718 0.00097 -0.00019 -0.00137 -0.00155 2.52562 R91 2.28777 0.00009 -0.00022 -0.00296 -0.00318 2.28459 R92 1.85868 0.00024 -0.00005 -0.00063 -0.00068 1.85800 A1 2.16556 -0.00028 -0.00003 -0.00016 -0.00020 2.16535 A2 2.11987 0.00181 -0.00025 0.00065 0.00040 2.12027 A3 1.99715 -0.00153 0.00025 -0.00044 -0.00019 1.99696 A4 1.89688 0.00152 0.00030 0.00224 0.00255 1.89943 A5 1.95110 -0.00081 -0.00013 -0.00179 -0.00193 1.94918 A6 1.97859 -0.00701 0.00096 0.00417 0.00512 1.98372 A7 1.89108 -0.00116 0.00015 -0.00315 -0.00300 1.88808 A8 1.85731 0.00146 -0.00036 -0.00728 -0.00764 1.84966 A9 1.88485 0.00626 -0.00095 0.00517 0.00422 1.88907 A10 1.89048 0.00074 -0.00024 0.00094 0.00070 1.89118 A11 1.87277 -0.00002 0.00016 -0.00028 -0.00012 1.87265 A12 1.97065 -0.00177 0.00003 -0.00149 -0.00147 1.96918 A13 1.88066 -0.00047 0.00007 0.00045 0.00052 1.88117 A14 1.88986 0.00127 0.00001 0.00122 0.00124 1.89109 A15 1.95651 0.00030 -0.00003 -0.00071 -0.00074 1.95577 A16 1.93417 0.00039 -0.00015 -0.00109 -0.00125 1.93292 A17 1.87824 0.00018 0.00016 0.00190 0.00205 1.88030 A18 1.85125 -0.00085 0.00010 -0.00143 -0.00133 1.84992 A19 1.91661 -0.00007 0.00004 0.00122 0.00126 1.91787 A20 1.95499 0.00018 0.00003 0.00117 0.00119 1.95619 A21 1.92624 0.00016 -0.00016 -0.00183 -0.00200 1.92425 A22 2.12536 -0.00033 0.00001 0.00020 0.00021 2.12557 A23 2.05815 0.00036 -0.00017 -0.00175 -0.00192 2.05622 A24 2.09960 -0.00003 0.00016 0.00153 0.00169 2.10129 A25 2.02625 0.00064 -0.00007 0.00278 0.00271 2.02896 A26 2.10218 0.00712 -0.00149 -0.00281 -0.00430 2.09789 A27 1.86551 0.00137 0.00015 0.00715 0.00731 1.87281 A28 1.88383 -0.00077 0.00014 -0.00172 -0.00158 1.88225 A29 2.07833 -0.00313 0.00006 -0.00242 -0.00259 2.07573 A30 2.10891 0.00301 -0.00051 0.00139 0.00064 2.10955 A31 2.09477 0.00023 0.00039 0.00290 0.00305 2.09782 A32 2.15195 -0.00528 0.00049 -0.00508 -0.00459 2.14737 A33 1.83122 0.00041 0.00005 0.00223 0.00229 1.83350 A34 1.94425 -0.00061 0.00031 0.00136 0.00166 1.94591 A35 1.95387 -0.00112 0.00008 -0.00405 -0.00396 1.94991 A36 1.90304 0.00042 -0.00024 -0.00073 -0.00097 1.90207 A37 1.91798 0.00070 -0.00019 0.00126 0.00108 1.91906 A38 1.91156 0.00027 -0.00003 0.00007 0.00004 1.91160 A39 1.90932 -0.00051 -0.00029 -0.00668 -0.00698 1.90234 A40 1.90868 -0.00048 -0.00014 -0.00258 -0.00290 1.90578 A41 1.93592 0.00140 0.00015 0.00581 0.00607 1.94199 A42 1.91461 0.00035 0.00004 0.00102 0.00109 1.91570 A43 1.83328 -0.00003 0.00009 0.00252 0.00259 1.83588 A44 1.96042 -0.00070 0.00015 -0.00016 0.00004 1.96047 A45 1.94732 -0.00003 -0.00005 0.00044 0.00040 1.94771 A46 1.95600 0.00027 0.00010 0.00397 0.00395 1.95995 A47 1.86509 0.00033 -0.00029 -0.00364 -0.00391 1.86118 A48 1.82850 0.00007 0.00016 0.00281 0.00303 1.83153 A49 1.92344 -0.00040 -0.00022 -0.00630 -0.00654 1.91689 A50 1.94494 -0.00026 0.00030 0.00270 0.00303 1.94797 A51 1.90798 0.00076 0.00007 0.00084 0.00071 1.90869 A52 1.89643 -0.00030 -0.00001 -0.00026 -0.00022 1.89621 A53 1.97550 -0.00021 -0.00032 -0.00709 -0.00769 1.96781 A54 1.87421 -0.00003 -0.00006 0.00100 0.00104 1.87525 A55 1.91137 -0.00103 -0.00101 -0.02266 -0.02372 1.88765 A56 1.89558 0.00083 0.00137 0.02897 0.03040 1.92598 A57 1.95724 -0.00088 0.00010 -0.00012 -0.00013 1.95711 A58 1.89068 0.00029 -0.00004 0.00183 0.00177 1.89245 A59 1.90082 0.00163 -0.00022 0.00083 0.00069 1.90150 A60 1.90986 0.00037 -0.00007 -0.00137 -0.00135 1.90851 A61 1.95030 -0.00077 -0.00010 -0.00327 -0.00340 1.94690 A62 1.85104 -0.00059 0.00035 0.00239 0.00272 1.85376 A63 1.85499 0.00187 -0.00025 -0.00060 -0.00082 1.85417 A64 1.94802 -0.00391 0.00029 -0.00762 -0.00724 1.94078 A65 1.92509 0.00161 -0.00029 0.00563 0.00528 1.93038 A66 1.90161 0.00112 -0.00001 0.00096 0.00070 1.90231 A67 1.90951 -0.00058 0.00012 0.00247 0.00270 1.91221 A68 1.92304 -0.00001 0.00013 -0.00070 -0.00052 1.92253 A69 1.95363 0.00010 0.00005 0.00078 0.00069 1.95432 A70 2.02876 -0.00203 0.00059 0.00158 0.00217 2.03093 A71 1.87849 -0.00202 -0.00067 -0.01951 -0.02018 1.85830 A72 1.87292 -0.00120 0.00011 -0.00262 -0.00251 1.87040 A73 1.98289 0.00044 -0.00012 0.00004 -0.00013 1.98276 A74 2.11910 0.00131 -0.00014 0.00164 0.00146 2.12055 A75 2.18083 -0.00177 0.00025 -0.00213 -0.00193 2.17890 A76 2.00890 0.00035 -0.00021 -0.00183 -0.00204 2.00686 A77 1.83807 0.00020 0.00009 0.00223 0.00231 1.84039 A78 1.92820 -0.00008 0.00005 0.00028 0.00033 1.92852 A79 1.92369 -0.00003 0.00006 0.00059 0.00065 1.92435 A80 1.93434 -0.00002 -0.00005 -0.00065 -0.00070 1.93364 A81 1.93322 -0.00006 -0.00006 -0.00101 -0.00107 1.93215 A82 1.90580 0.00000 -0.00008 -0.00131 -0.00140 1.90440 A83 1.88265 0.00003 -0.00013 -0.00306 -0.00320 1.87945 A84 1.90827 0.00045 0.00010 0.00145 0.00154 1.90981 A85 1.96327 -0.00095 0.00014 -0.00107 -0.00093 1.96235 A86 1.90039 -0.00049 0.00018 0.00134 0.00153 1.90192 A87 1.85752 0.00042 -0.00025 -0.00131 -0.00157 1.85595 A88 1.94906 0.00052 -0.00005 0.00244 0.00240 1.95146 A89 1.94043 -0.00026 0.00018 -0.00011 0.00007 1.94050 A90 1.95566 -0.00078 0.00011 -0.00198 -0.00188 1.95378 A91 1.89307 -0.00116 0.00015 -0.00568 -0.00554 1.88753 A92 1.82035 0.00061 -0.00011 0.00508 0.00497 1.82531 A93 1.93331 0.00034 -0.00011 0.00048 0.00037 1.93367 A94 1.92092 0.00135 -0.00023 0.00269 0.00245 1.92336 A95 1.89941 0.00067 -0.00020 0.00032 0.00012 1.89953 A96 1.87634 -0.00031 -0.00005 -0.00231 -0.00236 1.87397 A97 1.96284 -0.00015 -0.00008 -0.00333 -0.00340 1.95944 A98 1.89308 -0.00019 0.00002 0.00036 0.00039 1.89346 A99 1.89187 -0.00024 0.00022 0.00295 0.00317 1.89504 A100 1.93890 0.00023 0.00008 0.00206 0.00213 1.94102 A101 1.93183 -0.00010 -0.00004 -0.00215 -0.00220 1.92963 A102 1.91724 -0.00005 0.00018 0.00071 0.00090 1.91814 A103 1.90381 -0.00041 0.00020 0.00341 0.00361 1.90742 A104 1.89745 0.00013 -0.00009 0.00008 0.00000 1.89745 A105 1.95492 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-0.00029 0.00011 -0.00841 -0.00829 1.57115 D194 -0.69750 0.00061 -0.00050 0.00082 0.00032 -0.69718 D195 -2.75272 0.00049 -0.00025 0.00403 0.00380 -2.74893 D196 1.53509 -0.00012 -0.00025 -0.00036 -0.00062 1.53447 D197 2.47440 0.00010 0.00033 0.00398 0.00431 2.47871 D198 -0.70304 0.00047 -0.00028 0.01828 0.01798 -0.68506 D199 -1.73554 -0.00023 0.00012 -0.00071 -0.00058 -1.73612 D200 1.37020 0.00014 -0.00050 0.01359 0.01309 1.38328 D201 0.24244 -0.00021 0.00025 0.00500 0.00527 0.24770 D202 -2.93501 0.00017 -0.00036 0.01930 0.01894 -2.91607 D203 1.59121 -0.00014 0.00060 0.00638 0.00698 1.59819 D204 -0.50509 -0.00011 0.00082 0.00815 0.00897 -0.49611 D205 -2.57667 -0.00004 0.00070 0.00463 0.00533 -2.57135 D206 -0.46859 -0.00035 0.00066 0.00661 0.00728 -0.46132 D207 -2.56489 -0.00033 0.00088 0.00838 0.00927 -2.55562 D208 1.64671 -0.00025 0.00076 0.00486 0.00563 1.65233 D209 -2.57567 0.00009 0.00041 0.00638 0.00679 -2.56888 D210 1.61121 0.00012 0.00063 0.00815 0.00879 1.62000 D211 -0.46037 0.00019 0.00051 0.00463 0.00514 -0.45523 D212 1.18258 -0.00003 -0.00023 -0.00021 -0.00045 1.18213 D213 -0.90204 -0.00012 -0.00023 -0.00138 -0.00161 -0.90366 D214 -2.94337 0.00005 -0.00022 -0.00037 -0.00060 -2.94397 D215 0.54469 0.00012 -0.00047 -0.00082 -0.00129 0.54339 D216 2.67819 0.00033 -0.00058 0.00034 -0.00023 2.67796 D217 -1.56952 0.00027 -0.00056 -0.00077 -0.00134 -1.57086 D218 -0.59213 0.00039 -0.00030 -0.00982 -0.01010 -0.60224 D219 1.44649 -0.00001 0.00004 -0.01481 -0.01476 1.43173 D220 -2.82313 -0.00084 0.00032 -0.01983 -0.01950 -2.84263 D221 1.49624 0.00051 -0.00050 -0.01051 -0.01100 1.48523 D222 -2.74832 0.00011 -0.00017 -0.01550 -0.01566 -2.76398 D223 -0.73476 -0.00072 0.00012 -0.02052 -0.02040 -0.75516 D224 -2.67336 0.00051 -0.00057 -0.00991 -0.01047 -2.68384 D225 -0.63474 0.00011 -0.00023 -0.01490 -0.01513 -0.64987 D226 1.37883 -0.00072 0.00005 -0.01993 -0.01987 1.35895 D227 -3.02424 -0.00001 0.00020 0.00843 0.00863 -3.01561 D228 -0.89653 0.00017 0.00042 0.00547 0.00589 -0.89064 D229 1.20704 0.00005 0.00021 0.00488 0.00509 1.21214 D230 -1.03633 0.00171 -0.00057 0.02006 0.01950 -1.01683 D231 1.05570 -0.00010 -0.00026 0.01113 0.01088 1.06658 D232 -3.14065 -0.00024 0.00006 0.01029 0.01035 -3.13030 D233 -3.06974 0.00166 -0.00078 0.02650 0.02574 -3.04400 D234 -0.97771 -0.00015 -0.00047 0.01758 0.01711 -0.96060 D235 1.10913 -0.00029 -0.00015 0.01673 0.01659 1.12572 D236 1.17064 0.00199 -0.00104 0.02893 0.02790 1.19855 D237 -3.02051 0.00018 -0.00073 0.02000 0.01928 -3.00123 D238 -0.93367 0.00004 -0.00041 0.01916 0.01875 -0.91492 D239 1.10025 0.00010 -0.00019 0.00036 0.00018 1.10043 D240 -1.10355 -0.00013 0.00020 -0.00575 -0.00556 -1.10911 D241 3.12316 -0.00002 -0.00005 -0.00464 -0.00468 3.11848 D242 -0.02227 0.00015 -0.00011 0.00999 0.00989 -0.01238 D243 -3.12840 -0.00022 0.00051 -0.00404 -0.00355 -3.13195 Item Value Threshold Converged? Maximum Force 0.007123 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.620795 0.001800 NO RMS Displacement 0.101040 0.001200 NO Predicted change in Energy=-2.504893D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 08:41:56 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 -7.462007 -0.085769 0.939900 2 6 0 -5.957942 -0.030647 -0.890692 3 6 0 -6.706765 1.203859 -1.425647 4 6 0 -8.206224 1.009146 -1.166639 5 6 0 -8.443186 0.480681 0.222849 6 1 0 -6.555231 1.231887 -2.511830 7 1 0 -8.694290 1.983218 -1.283196 8 1 0 -9.421486 0.562834 0.681144 9 1 0 -6.325162 -0.919432 -1.411658 10 8 0 -6.173985 -0.213074 0.506493 11 8 0 -4.568322 0.007328 -1.120732 12 8 0 -6.300826 2.401691 -0.803493 13 1 0 -5.414468 2.628792 -1.157852 14 8 0 -8.668397 0.095746 -2.179280 15 1 0 -9.547356 -0.220614 -1.915713 16 6 0 -7.701815 -0.594491 2.335414 17 8 0 -6.983630 -1.649714 2.778939 18 8 0 -8.511458 -0.063602 3.058133 19 6 0 -6.401045 -2.630698 1.896904 20 1 0 -6.414139 -3.562354 2.461779 21 1 0 -6.996210 -2.756838 0.989823 22 1 0 -5.378335 -2.373712 1.628104 23 6 0 -2.380499 -0.428606 -0.305717 24 6 0 -0.939666 1.408410 -0.679921 25 6 0 -1.884177 2.179088 0.282889 26 6 0 -3.345059 1.892764 -0.099039 27 6 0 -3.673741 0.367734 -0.064413 28 1 0 -1.842229 -0.528181 0.640340 29 1 0 -1.715481 3.253422 0.153340 30 1 0 -3.992760 2.417200 0.600816 31 1 0 -4.092459 0.097304 0.899551 32 1 0 -0.643101 2.023685 -1.528209 33 8 0 -1.567059 0.270745 -1.254289 34 8 0 0.199836 1.049275 0.073026 35 8 0 -1.701845 1.810794 1.642877 36 1 0 -0.822660 1.401394 1.701960 37 8 0 -3.608749 2.459761 -1.391189 38 1 0 -3.448615 1.761577 -2.049147 39 6 0 -2.683989 -1.855750 -0.744419 40 8 0 -2.027702 -2.227566 -1.849731 41 8 0 -3.416627 -2.573398 -0.100412 42 6 0 -2.275396 -3.581037 -2.278475 43 1 0 -1.661452 -3.720965 -3.164820 44 1 0 -1.993050 -4.286987 -1.496631 45 1 0 -3.331524 -3.714659 -2.515914 46 6 0 2.600751 0.965074 -0.266515 47 6 0 3.575380 -0.990693 0.645181 48 6 0 2.627858 -1.751515 -0.330282 49 6 0 1.218832 -1.151199 -0.221708 50 6 0 1.231552 0.349629 -0.630058 51 1 0 3.286603 0.762585 -1.094663 52 1 0 2.587285 -2.795163 0.000610 53 1 0 0.536647 -1.686153 -0.879221 54 1 0 1.077368 0.438213 -1.704712 55 1 0 3.611238 -1.478034 1.619756 56 8 0 3.105990 0.337428 0.922235 57 8 0 4.849989 -0.942289 0.066267 58 8 0 3.054606 -1.657488 -1.672727 59 1 0 3.922031 -2.099906 -1.729271 60 8 0 0.725062 -1.343520 1.104434 61 1 0 1.135417 -0.665033 1.665640 62 6 0 2.537507 2.478037 -0.123496 63 8 0 3.203290 2.932725 0.948139 64 8 0 1.984744 3.172901 -0.944054 65 6 0 3.183304 4.366848 1.116865 66 1 0 3.651282 4.856993 0.262557 67 1 0 2.156432 4.719573 1.214239 68 1 0 3.743351 4.558937 2.028539 69 6 0 7.130953 -1.734522 0.045860 70 6 0 7.441231 0.533849 -0.732677 71 6 0 6.823060 1.182747 0.525367 72 6 0 6.453270 0.125997 1.581007 73 6 0 5.978153 -1.172052 0.912414 74 1 0 7.707578 -2.430740 0.660825 75 1 0 5.915721 1.721868 0.225845 76 1 0 7.370796 -0.106391 2.127112 77 1 0 5.710514 -1.902689 1.680693 78 1 0 6.659312 0.314231 -1.465532 79 8 0 8.067428 -0.731091 -0.358958 80 8 0 8.385585 1.322837 -1.336520 81 1 0 8.807882 1.842903 -0.626670 82 8 0 7.783475 2.093590 1.048366 83 1 0 7.445454 2.415642 1.899907 84 8 0 5.552838 0.645353 2.542264 85 1 0 4.719685 0.887821 2.088494 86 6 0 6.632452 -2.537843 -1.179859 87 8 0 7.378928 -2.344970 -2.271561 88 8 0 5.681204 -3.283477 -1.153004 89 1 0 8.080031 -1.705743 -2.013590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1338360 0.0224815 0.0213222 Leave Link 202 at Sat Mar 29 08:41:56 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 7765.4076313731 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 08:41:56 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= 682 684 695 708 709 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 08:42:00 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 08:42:00 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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.011795 -0.000924 -0.009979 Rot= 0.999998 -0.001773 -0.000226 -0.000166 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86203850627 Leave Link 401 at Sat Mar 29 08:42:09 2014, MaxMem= 1048576000 cpu: 73.3 (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= -2856.92571514885 DIIS: error= 2.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92571514885 IErMin= 1 ErrMin= 2.60D-03 ErrMax= 2.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-02 BMatP= 2.23D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.352 Goal= None Shift= 0.000 GapD= 1.352 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.19D-04 MaxDP=4.05D-02 OVMax= 3.39D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.19D-04 CP: 9.99D-01 E= -2856.96553063722 Delta-E= -0.039815488364 Rises=F Damp=F DIIS: error= 4.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96553063722 IErMin= 2 ErrMin= 4.28D-04 ErrMax= 4.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-04 BMatP= 2.23D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.28D-03 Coeff-Com: -0.414D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.412D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.07D-05 MaxDP=5.44D-03 DE=-3.98D-02 OVMax= 6.75D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.74D-05 CP: 9.99D-01 1.07D+00 E= -2856.96539205914 Delta-E= 0.000138578082 Rises=F Damp=F DIIS: error= 6.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96553063722 IErMin= 2 ErrMin= 4.28D-04 ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 5.43D-04 IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01 Coeff-Com: -0.460D-01 0.645D+00 0.401D+00 Coeff-En: 0.000D+00 0.557D+00 0.443D+00 Coeff: -0.129D-01 0.581D+00 0.432D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=4.01D-03 DE= 1.39D-04 OVMax= 5.88D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.29D-05 CP: 9.99D-01 1.09D+00 4.50D-01 E= -2856.96614703156 Delta-E= -0.000754972421 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96614703156 IErMin= 4 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 5.43D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: -0.211D-01 0.233D+00 0.281D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.104D+00 0.896D+00 Coeff: -0.210D-01 0.233D+00 0.280D+00 0.508D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.42D-03 DE=-7.55D-04 OVMax= 1.97D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.84D-06 CP: 9.99D-01 1.09D+00 5.36D-01 6.48D-01 E= -2856.96624010236 Delta-E= -0.000093070803 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96624010236 IErMin= 5 ErrMin= 6.62D-05 ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.31D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-02 0.614D-01 0.122D+00 0.313D+00 0.511D+00 Coeff: -0.697D-02 0.614D-01 0.122D+00 0.313D+00 0.511D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=3.53D-04 DE=-9.31D-05 OVMax= 3.78D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96619367248 Delta-E= 0.000046429883 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96619367248 IErMin= 1 ErrMin= 6.61D-05 ErrMax= 6.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-06 BMatP= 7.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=3.53D-04 DE= 4.64D-05 OVMax= 2.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.96619921798 Delta-E= -0.000005545506 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96619921798 IErMin= 2 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 7.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D+00 0.746D+00 Coeff: 0.254D+00 0.746D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=3.25D-04 DE=-5.55D-06 OVMax= 3.55D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.04D-06 CP: 1.00D+00 1.00D+00 E= -2856.96619841529 Delta-E= 0.000000802691 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96619921798 IErMin= 2 ErrMin= 2.24D-05 ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-02 0.554D+00 0.441D+00 Coeff: 0.431D-02 0.554D+00 0.441D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.19D-04 DE= 8.03D-07 OVMax= 2.49D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.50D-07 CP: 1.00D+00 1.01D+00 4.53D-01 E= -2856.96620061625 Delta-E= -0.000002200955 Rises=F Damp=F DIIS: error= 7.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96620061625 IErMin= 4 ErrMin= 7.08D-06 ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-08 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-02 0.329D+00 0.280D+00 0.396D+00 Coeff: -0.493D-02 0.329D+00 0.280D+00 0.396D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=3.26D-05 DE=-2.20D-06 OVMax= 4.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.01D+00 4.64D-01 4.97D-01 E= -2856.96620068273 Delta-E= -0.000000066479 Rises=F Damp=F DIIS: error= 9.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96620068273 IErMin= 5 ErrMin= 9.13D-07 ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 9.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.132D+00 0.114D+00 0.208D+00 0.548D+00 Coeff: -0.273D-02 0.132D+00 0.114D+00 0.208D+00 0.548D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.04D-08 MaxDP=3.93D-06 DE=-6.65D-08 OVMax= 6.90D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.22D-08 CP: 1.00D+00 1.01D+00 4.63D-01 5.08D-01 7.25D-01 E= -2856.96620068482 Delta-E= -0.000000002095 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96620068482 IErMin= 6 ErrMin= 2.64D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-03 0.313D-01 0.274D-01 0.581D-01 0.231D+00 0.653D+00 Coeff: -0.784D-03 0.313D-01 0.274D-01 0.581D-01 0.231D+00 0.653D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.41D-06 DE=-2.10D-09 OVMax= 3.27D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.01D+00 4.64D-01 5.12D-01 7.56D-01 CP: 9.01D-01 E= -2856.96620068484 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96620068484 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-04-0.338D-02-0.272D-02 0.735D-03 0.557D-01 0.441D+00 Coeff-Com: 0.508D+00 Coeff: -0.256D-04-0.338D-02-0.272D-02 0.735D-03 0.557D-01 0.441D+00 Coeff: 0.508D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.87D-09 MaxDP=8.58D-07 DE=-1.46D-11 OVMax= 2.07D-06 SCF Done: E(RB3LYP) = -2856.96620068 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0086 KE= 2.832578108854D+03 PE=-2.222326985535D+04 EE= 8.768317914436D+03 Leave Link 502 at Sat Mar 29 08:46:27 2014, MaxMem= 1048576000 cpu: 2055.8 (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 08:46:28 2014, MaxMem= 1048576000 cpu: 6.2 (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 08:46:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 08:48:11 2014, MaxMem= 1048576000 cpu: 817.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.91429988D+00-1.28115904D-01-3.47310389D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432832 0.001599619 -0.000320897 2 6 -0.000635187 0.001498945 0.001556743 3 6 0.001205658 -0.000174258 0.001782891 4 6 -0.000153678 -0.002562407 0.000846457 5 6 0.000582186 -0.000234504 -0.001481601 6 1 0.000325131 -0.000198333 -0.001698926 7 1 -0.000349908 0.001805583 -0.000052282 8 1 -0.001060320 0.000011879 0.000052469 9 1 -0.001703842 -0.001463555 -0.001586224 10 8 -0.002455929 -0.002381645 -0.000096236 11 8 0.000146416 0.001646059 -0.000737927 12 8 -0.001249278 -0.000079328 -0.000117042 13 1 -0.000625417 -0.000996920 0.000204953 14 8 0.000065092 0.000503389 0.000413602 15 1 0.000533171 0.000212479 0.000229310 16 6 0.002375060 -0.001994308 -0.002105514 17 8 -0.000911997 0.000612495 0.000290166 18 8 -0.001597845 0.000564612 0.002693280 19 6 -0.000528822 0.001225584 0.000316463 20 1 -0.000177703 -0.001304832 0.001121517 21 1 -0.000890124 0.000367440 -0.001024800 22 1 0.001320535 0.001131938 -0.000457250 23 6 -0.000843764 -0.000955212 -0.000201838 24 6 -0.002307844 -0.004300295 0.000524318 25 6 -0.000440647 -0.001280851 0.000330249 26 6 0.001069056 -0.000253551 -0.002046119 27 6 0.003979670 0.000420669 -0.000565360 28 1 0.001515302 0.000494906 0.001441097 29 1 0.002173774 0.001725842 -0.000004472 30 1 -0.001689827 0.001283795 0.001369450 31 1 -0.000085023 -0.000259274 0.000771628 32 1 0.000379908 0.001457527 -0.002241675 33 8 0.001569137 0.000858864 0.000405362 34 8 0.001710856 0.001067193 0.000485380 35 8 -0.002809350 -0.002174340 -0.001576805 36 1 0.001454387 0.001439196 0.000083629 37 8 0.001311930 0.000823476 0.000630036 38 1 -0.000353549 -0.000573594 0.000526996 39 6 0.002025619 0.004512741 0.000330846 40 8 -0.000117590 -0.001361307 -0.000848380 41 8 -0.001780206 -0.002841886 0.000662211 42 6 0.000102637 0.000952725 0.000414746 43 1 0.001005558 -0.000033374 -0.001405556 44 1 0.000453474 -0.000778461 0.001130760 45 1 -0.001378495 -0.000029826 -0.000298693 46 6 -0.002001008 -0.000033934 0.001056831 47 6 -0.001031944 0.001772235 -0.002557525 48 6 0.000865586 0.001322478 0.000886396 49 6 0.000524537 -0.000098031 0.003159961 50 6 0.000211754 0.002347462 0.001822353 51 1 0.001110149 -0.000633860 -0.001174101 52 1 -0.000150668 -0.001619821 0.000167702 53 1 -0.001106854 -0.001765621 -0.001072287 54 1 -0.000544772 0.000549742 -0.001834708 55 1 -0.000073708 -0.000537102 0.001875558 56 8 0.001287222 -0.002123642 0.001073904 57 8 0.001038131 0.001354680 0.000496085 58 8 -0.000986690 0.000577952 -0.000763798 59 1 -0.000797176 -0.000526584 0.000648211 60 8 0.000499513 -0.000113116 -0.002140447 61 1 0.000123227 -0.000003023 -0.000294366 62 6 0.000940205 -0.004011821 0.000224903 63 8 0.000065283 0.001702844 0.000993465 64 8 -0.001435767 0.002741417 -0.001228489 65 6 -0.000087158 -0.001067792 -0.000420175 66 1 0.000648861 0.000424547 -0.001185162 67 1 -0.001426108 0.000344012 0.000106881 68 1 0.000972082 0.000091045 0.001474458 69 6 -0.001236710 0.001685533 0.000701568 70 6 -0.000149046 -0.000378676 0.001488186 71 6 0.000212773 -0.000565038 0.000449802 72 6 -0.001766552 -0.000044153 -0.001181853 73 6 -0.000041932 0.000685050 -0.001073961 74 1 0.001428733 -0.000822258 0.001103716 75 1 -0.000930199 0.000811321 -0.000569187 76 1 0.001510160 -0.000588227 0.001280100 77 1 -0.000614521 -0.001186095 0.000976590 78 1 -0.001194243 -0.000411743 -0.000872271 79 8 0.000249666 -0.001252202 -0.001143243 80 8 0.000493050 0.000469577 0.000439082 81 1 0.000586080 -0.000052898 -0.000252607 82 8 -0.000074771 0.000137373 -0.000208244 83 1 0.000198697 -0.000231852 -0.000332949 84 8 -0.000819803 0.000224474 -0.000714214 85 1 0.000694666 -0.000393877 -0.000561051 86 6 0.001969737 0.003325868 0.001071202 87 8 0.000340678 -0.000369750 -0.000119098 88 8 -0.002033178 -0.002616591 -0.000458084 89 1 0.000940969 0.000895200 -0.001086091 ------------------------------------------------------------------- Cartesian Forces: Max 0.004512741 RMS 0.001266159 Leave Link 716 at Sat Mar 29 08:48:11 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009712961 RMS 0.001043212 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 = .10432D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.09D-03 DEPred=-2.50D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-01 DXNew= 1.6971D+00 1.8950D+00 Trust test= 8.35D-01 RLast= 6.32D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00315 0.00324 0.00393 0.00476 Eigenvalues --- 0.00493 0.00516 0.00540 0.00556 0.00642 Eigenvalues --- 0.00698 0.00968 0.01035 0.01056 0.01097 Eigenvalues --- 0.01124 0.01273 0.01289 0.01295 0.01365 Eigenvalues --- 0.01375 0.01384 0.01422 0.01448 0.01462 Eigenvalues --- 0.01471 0.01490 0.01508 0.01516 0.01523 Eigenvalues --- 0.01527 0.01572 0.01608 0.01736 0.01901 Eigenvalues --- 0.02092 0.02163 0.02199 0.02212 0.02274 Eigenvalues --- 0.02365 0.02480 0.03010 0.03058 0.03111 Eigenvalues --- 0.03641 0.03688 0.03744 0.04172 0.04351 Eigenvalues --- 0.04471 0.04497 0.04585 0.04595 0.04715 Eigenvalues --- 0.04725 0.04768 0.04818 0.04852 0.04866 Eigenvalues --- 0.04902 0.04978 0.05052 0.05109 0.05162 Eigenvalues --- 0.05220 0.05266 0.05463 0.05653 0.05668 Eigenvalues --- 0.05692 0.05878 0.05944 0.06007 0.06119 Eigenvalues --- 0.06366 0.06522 0.06585 0.06627 0.06714 Eigenvalues --- 0.06781 0.06806 0.06858 0.06926 0.07071 Eigenvalues --- 0.07117 0.07270 0.07427 0.07456 0.07621 Eigenvalues --- 0.08176 0.08261 0.08380 0.08680 0.09255 Eigenvalues --- 0.09360 0.09690 0.10038 0.10234 0.10243 Eigenvalues --- 0.10270 0.10617 0.10683 0.10683 0.10694 Eigenvalues --- 0.11399 0.11548 0.12083 0.12199 0.12276 Eigenvalues --- 0.13092 0.15302 0.15437 0.15650 0.15759 Eigenvalues --- 0.15867 0.15967 0.15986 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16017 Eigenvalues --- 0.16028 0.16104 0.16158 0.16267 0.16651 Eigenvalues --- 0.16692 0.17164 0.17258 0.17492 0.18033 Eigenvalues --- 0.18819 0.19150 0.19503 0.19603 0.19947 Eigenvalues --- 0.20154 0.20208 0.20489 0.20940 0.21506 Eigenvalues --- 0.21763 0.22430 0.23516 0.23823 0.24757 Eigenvalues --- 0.24891 0.24963 0.24988 0.24993 0.24997 Eigenvalues --- 0.25000 0.25007 0.25039 0.25231 0.25572 Eigenvalues --- 0.25896 0.26142 0.26180 0.26417 0.26609 Eigenvalues --- 0.26903 0.27365 0.27432 0.27610 0.27739 Eigenvalues --- 0.27803 0.28005 0.28447 0.28562 0.28836 Eigenvalues --- 0.30247 0.30341 0.30396 0.30412 0.30476 Eigenvalues --- 0.30596 0.30602 0.30632 0.30706 0.30767 Eigenvalues --- 0.30824 0.30855 0.30881 0.30902 0.30992 Eigenvalues --- 0.31093 0.31158 0.31206 0.31346 0.31510 Eigenvalues --- 0.31619 0.31651 0.31791 0.31797 0.31904 Eigenvalues --- 0.31934 0.31939 0.31950 0.31969 0.32084 Eigenvalues --- 0.32866 0.33537 0.33726 0.37193 0.37827 Eigenvalues --- 0.38379 0.38787 0.39429 0.40685 0.40695 Eigenvalues --- 0.40723 0.40893 0.40977 0.41133 0.41261 Eigenvalues --- 0.41523 0.41807 0.42263 0.42713 0.42937 Eigenvalues --- 0.43090 0.43455 0.43513 0.43599 0.44050 Eigenvalues --- 0.44552 0.44900 0.46649 0.47338 0.48859 Eigenvalues --- 0.50717 0.51882 0.52487 0.52632 0.53042 Eigenvalues --- 0.53332 0.53358 0.53431 0.53732 0.53747 Eigenvalues --- 0.53889 0.53901 0.54134 0.54452 0.54606 Eigenvalues --- 0.60473 0.62606 0.87870 0.89947 0.90158 Eigenvalues --- 0.90456 RFO step: Lambda=-3.00181915D-03 EMin= 1.73114576D-03 Quartic linear search produced a step of 0.12443. Iteration 1 RMS(Cart)= 0.08702223 RMS(Int)= 0.00334997 Iteration 2 RMS(Cart)= 0.00542857 RMS(Int)= 0.00008294 Iteration 3 RMS(Cart)= 0.00007925 RMS(Int)= 0.00003741 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003741 ITry= 1 IFail=0 DXMaxC= 4.92D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53374 -0.00009 0.00007 0.00076 0.00083 2.53457 R2 2.57935 0.00045 -0.00020 0.00203 0.00183 2.58118 R3 2.84325 0.00063 0.00016 0.00210 0.00226 2.84550 R4 2.90976 -0.00068 0.00060 -0.00335 -0.00274 2.90702 R5 2.06681 0.00252 -0.00070 0.00807 0.00737 2.07418 R6 2.69382 0.00084 0.00011 0.00362 0.00372 2.69754 R7 2.66271 0.00557 -0.00015 0.00989 0.00974 2.67245 R8 2.89897 0.00014 -0.00024 -0.00118 -0.00142 2.89756 R9 2.07314 0.00172 -0.00049 0.00603 0.00554 2.07868 R10 2.66355 -0.00141 0.00041 -0.00128 -0.00088 2.66267 R11 2.84471 -0.00136 0.00019 -0.00476 -0.00456 2.84015 R12 2.07062 0.00177 -0.00051 0.00628 0.00577 2.07638 R13 2.72104 -0.00110 0.00039 -0.00202 -0.00163 2.71941 R14 2.04742 0.00098 -0.00024 0.00305 0.00280 2.05022 R15 2.70302 0.00353 0.00013 0.00736 0.00749 2.71051 R16 1.85422 -0.00087 0.00024 -0.00220 -0.00196 1.85226 R17 1.83422 -0.00049 0.00004 -0.00112 -0.00108 1.83314 R18 2.55358 -0.00213 -0.00018 -0.00129 -0.00147 2.55211 R19 2.28312 0.00293 -0.00037 0.00411 0.00374 2.28686 R20 2.72522 -0.00104 0.00015 -0.00167 -0.00152 2.72370 R21 2.05905 0.00170 -0.00032 0.00628 0.00596 2.06501 R22 2.06398 0.00130 -0.00033 0.00401 0.00369 2.06767 R23 2.05645 0.00162 -0.00034 0.00442 0.00409 2.06053 R24 2.90604 0.00145 -0.00053 0.00306 0.00250 2.90854 R25 2.06549 0.00195 -0.00051 0.00713 0.00662 2.07211 R26 2.70605 0.00048 0.00029 0.00133 0.00170 2.70775 R27 2.87916 -0.00046 0.00022 -0.00230 -0.00208 2.87707 R28 2.93550 -0.00041 -0.00029 -0.00469 -0.00501 2.93049 R29 2.05807 0.00267 -0.00060 0.00880 0.00820 2.06627 R30 2.68434 -0.00218 -0.00099 -0.00924 -0.01025 2.67409 R31 2.66871 0.00022 0.00056 0.00339 0.00396 2.67267 R32 2.90430 -0.00060 -0.00063 -0.00489 -0.00547 2.89883 R33 2.06960 0.00203 -0.00005 0.00921 0.00916 2.07876 R34 2.68478 -0.00141 0.00018 -0.00275 -0.00257 2.68221 R35 2.94879 0.00071 0.00025 0.00282 0.00304 2.95183 R36 2.05654 0.00251 -0.00062 0.00913 0.00850 2.06505 R37 2.71271 -0.00112 0.00038 -0.00281 -0.00243 2.71028 R38 2.05075 0.00078 -0.00062 0.00334 0.00272 2.05347 R39 2.70453 -0.00128 -0.00025 -0.00290 -0.00315 2.70138 R40 1.83611 0.00072 0.00037 0.00259 0.00295 1.83907 R41 1.83801 -0.00001 0.00001 -0.00054 -0.00053 1.83748 R42 2.52876 0.00122 0.00018 0.00455 0.00474 2.53349 R43 2.28846 0.00311 -0.00031 0.00406 0.00374 2.29220 R44 2.72347 -0.00009 0.00008 -0.00034 -0.00025 2.72322 R45 2.05461 0.00172 -0.00035 0.00584 0.00549 2.06010 R46 2.06090 0.00143 -0.00030 0.00484 0.00454 2.06543 R47 2.06113 0.00140 -0.00030 0.00473 0.00443 2.06556 R48 2.91878 -0.00129 0.00041 -0.00137 -0.00095 2.91783 R49 2.06769 0.00170 -0.00051 0.00586 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0.00552 0.00616 -0.44907 D212 1.18213 0.00015 -0.00006 -0.00163 -0.00169 1.18043 D213 -0.90366 0.00014 -0.00020 -0.00222 -0.00242 -0.90608 D214 -2.94397 0.00003 -0.00007 -0.00246 -0.00253 -2.94650 D215 0.54339 0.00022 -0.00016 0.00460 0.00444 0.54784 D216 2.67796 0.00025 -0.00003 0.00623 0.00620 2.68416 D217 -1.57086 0.00024 -0.00017 0.00582 0.00566 -1.56520 D218 -0.60224 -0.00069 -0.00126 0.00001 -0.00124 -0.60348 D219 1.43173 -0.00033 -0.00184 0.00323 0.00140 1.43314 D220 -2.84263 0.00014 -0.00243 0.00422 0.00179 -2.84085 D221 1.48523 -0.00050 -0.00137 0.00023 -0.00114 1.48409 D222 -2.76398 -0.00014 -0.00195 0.00345 0.00150 -2.76248 D223 -0.75516 0.00033 -0.00254 0.00443 0.00189 -0.75327 D224 -2.68384 -0.00020 -0.00130 0.00125 -0.00005 -2.68388 D225 -0.64987 0.00016 -0.00188 0.00448 0.00260 -0.64727 D226 1.35895 0.00063 -0.00247 0.00546 0.00298 1.36194 D227 -3.01561 0.00020 0.00107 0.00623 0.00730 -3.00830 D228 -0.89064 -0.00024 0.00073 0.00605 0.00679 -0.88386 D229 1.21214 0.00024 0.00063 0.00873 0.00936 1.22150 D230 -1.01683 -0.00137 0.00243 -0.00713 -0.00470 -1.02154 D231 1.06658 0.00024 0.00135 -0.00306 -0.00170 1.06487 D232 -3.13030 0.00026 0.00129 -0.00342 -0.00213 -3.13243 D233 -3.04400 -0.00150 0.00320 -0.01272 -0.00952 -3.05352 D234 -0.96060 0.00010 0.00213 -0.00864 -0.00651 -0.96711 D235 1.12572 0.00012 0.00206 -0.00900 -0.00694 1.11878 D236 1.19855 -0.00184 0.00347 -0.01362 -0.01015 1.18839 D237 -3.00123 -0.00024 0.00240 -0.00955 -0.00715 -3.00838 D238 -0.91492 -0.00022 0.00233 -0.00991 -0.00758 -0.92250 D239 1.10043 -0.00017 0.00002 -0.00714 -0.00711 1.09332 D240 -1.10911 0.00024 -0.00069 -0.00340 -0.00410 -1.11321 D241 3.11848 -0.00002 -0.00058 -0.00406 -0.00464 3.11384 D242 -0.01238 -0.00055 0.00123 -0.01545 -0.01418 -0.02656 D243 -3.13195 -0.00019 -0.00044 0.00130 0.00082 -3.13113 Item Value Threshold Converged? Maximum Force 0.009713 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.492011 0.001800 NO RMS Displacement 0.087322 0.001200 NO Predicted change in Energy=-1.877390D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 08:48:11 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 -7.543352 -0.068308 0.907702 2 6 0 -5.967618 -0.027097 -0.868415 3 6 0 -6.688201 1.213754 -1.422951 4 6 0 -8.197371 1.029591 -1.224046 5 6 0 -8.492644 0.504318 0.152812 6 1 0 -6.492138 1.247883 -2.504791 7 1 0 -8.674572 2.009921 -1.360205 8 1 0 -9.488656 0.598071 0.572623 9 1 0 -6.329631 -0.908826 -1.412698 10 8 0 -6.242377 -0.217734 0.519337 11 8 0 -4.567887 0.003326 -1.067879 12 8 0 -6.300611 2.404564 -0.777118 13 1 0 -5.405547 2.627332 -1.108748 14 8 0 -8.623438 0.120469 -2.254981 15 1 0 -9.503215 -0.207827 -2.011624 16 6 0 -7.842698 -0.571291 2.295059 17 8 0 -7.125468 -1.603969 2.788071 18 8 0 -8.684184 -0.041382 2.984675 19 6 0 -6.486479 -2.581951 1.943890 20 1 0 -6.532915 -3.517141 2.507257 21 1 0 -7.024220 -2.705082 0.998973 22 1 0 -5.448891 -2.315010 1.741160 23 6 0 -2.376519 -0.434397 -0.230191 24 6 0 -0.938902 1.375310 -0.704689 25 6 0 -1.856241 2.170586 0.260117 26 6 0 -3.323515 1.900979 -0.097036 27 6 0 -3.665820 0.378961 -0.017877 28 1 0 -1.829289 -0.481824 0.718825 29 1 0 -1.661362 3.244164 0.120382 30 1 0 -3.959004 2.452393 0.600284 31 1 0 -4.087068 0.141582 0.955267 32 1 0 -0.669173 1.968280 -1.582874 33 8 0 -1.568184 0.216520 -1.218142 34 8 0 0.226283 1.055484 0.030392 35 8 0 -1.682864 1.779096 1.613362 36 1 0 -0.740746 1.551057 1.700074 37 8 0 -3.590426 2.440865 -1.398673 38 1 0 -3.494425 1.708238 -2.030744 39 6 0 -2.671889 -1.879735 -0.606629 40 8 0 -1.996506 -2.303063 -1.684609 41 8 0 -3.423047 -2.575525 0.043724 42 6 0 -2.233097 -3.675215 -2.055950 43 1 0 -1.602510 -3.850972 -2.927677 44 1 0 -1.959798 -4.344572 -1.236270 45 1 0 -3.287215 -3.823056 -2.304408 46 6 0 2.624331 0.964629 -0.294365 47 6 0 3.586627 -1.023374 0.555476 48 6 0 2.641315 -1.747059 -0.450053 49 6 0 1.233002 -1.145533 -0.331206 50 6 0 1.254882 0.369026 -0.686729 51 1 0 3.316875 0.783867 -1.125708 52 1 0 2.594398 -2.804289 -0.155466 53 1 0 0.552384 -1.659620 -1.012187 54 1 0 1.105566 0.497721 -1.761541 55 1 0 3.611514 -1.542375 1.517616 56 8 0 3.119166 0.295107 0.875766 57 8 0 4.868486 -0.954792 -0.006763 58 8 0 3.071626 -1.609643 -1.786829 59 1 0 3.935072 -2.057418 -1.852894 60 8 0 0.724468 -1.384575 0.979382 61 1 0 1.153591 -0.747372 1.573814 62 6 0 2.564162 2.472342 -0.103299 63 8 0 3.168036 2.891072 1.019812 64 8 0 2.038862 3.200285 -0.916014 65 6 0 3.134087 4.317594 1.239203 66 1 0 3.644430 4.839088 0.425693 67 1 0 2.099752 4.664960 1.297000 68 1 0 3.648306 4.475909 2.187157 69 6 0 7.164842 -1.715878 0.008251 70 6 0 7.465199 0.565051 -0.725077 71 6 0 6.808277 1.185887 0.526966 72 6 0 6.427033 0.107697 1.556687 73 6 0 5.983742 -1.185535 0.856940 74 1 0 7.740425 -2.415886 0.625698 75 1 0 5.900431 1.720415 0.211856 76 1 0 7.334519 -0.123878 2.126394 77 1 0 5.708564 -1.934684 1.608580 78 1 0 6.702106 0.349086 -1.482805 79 8 0 8.098088 -0.697073 -0.358181 80 8 0 8.419779 1.371473 -1.290946 81 1 0 8.825520 1.881760 -0.564736 82 8 0 7.744195 2.099890 1.085484 83 1 0 7.385174 2.399254 1.936311 84 8 0 5.495536 0.604384 2.498851 85 1 0 4.676498 0.847373 2.021292 86 6 0 6.712182 -2.500001 -1.245897 87 8 0 7.479150 -2.273889 -2.319405 88 8 0 5.782652 -3.275959 -1.257400 89 1 0 8.160366 -1.618287 -2.048727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1349569 0.0223080 0.0211508 Leave Link 202 at Sat Mar 29 08:48:11 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7757.8278689051 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 08:48:11 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 717 721 721 739 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 08:48:15 2014, MaxMem= 1048576000 cpu: 29.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 08:48:15 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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.001806 -0.000986 -0.008358 Rot= 1.000000 -0.000939 0.000022 -0.000158 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= -2856.86006759071 Leave Link 401 at Sat Mar 29 08:48:22 2014, MaxMem= 1048576000 cpu: 52.2 (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= -2856.93786944657 DIIS: error= 1.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93786944657 IErMin= 1 ErrMin= 1.86D-03 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-02 BMatP= 1.70D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 GapD= 1.347 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.69D-04 MaxDP=3.32D-02 OVMax= 2.21D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.69D-04 CP: 1.00D+00 E= -2856.96718018039 Delta-E= -0.029310733820 Rises=F Damp=F DIIS: error= 3.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96718018039 IErMin= 2 ErrMin= 3.86D-04 ErrMax= 3.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 1.70D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 Coeff-Com: -0.410D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.409D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.33D-05 MaxDP=5.98D-03 DE=-2.93D-02 OVMax= 6.93D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.12D-05 CP: 1.00D+00 1.06D+00 E= -2856.96693427347 Delta-E= 0.000245906918 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96718018039 IErMin= 2 ErrMin= 3.86D-04 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-04 BMatP= 4.04D-04 IDIUse=3 WtCom= 2.35D-01 WtEn= 7.65D-01 Coeff-Com: -0.458D-01 0.665D+00 0.381D+00 Coeff-En: 0.000D+00 0.614D+00 0.386D+00 Coeff: -0.108D-01 0.626D+00 0.385D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=5.09D-03 DE= 2.46D-04 OVMax= 5.74D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.83D-05 CP: 1.00D+00 1.08D+00 4.62D-01 E= -2856.96763983807 Delta-E= -0.000705564598 Rises=F Damp=F DIIS: error= 3.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96763983807 IErMin= 4 ErrMin= 3.26D-04 ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-05 BMatP= 4.04D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 Coeff-Com: -0.206D-01 0.238D+00 0.236D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.188D-01 0.981D+00 Coeff: -0.205D-01 0.237D+00 0.235D+00 0.548D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.61D-06 MaxDP=1.17D-03 DE=-7.06D-04 OVMax= 1.44D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.49D-06 CP: 1.00D+00 1.08D+00 5.00D-01 6.46D-01 E= -2856.96768385804 Delta-E= -0.000044019973 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96768385804 IErMin= 5 ErrMin= 5.08D-05 ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-06 BMatP= 6.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-02 0.617D-01 0.903D-01 0.310D+00 0.545D+00 Coeff: -0.653D-02 0.617D-01 0.903D-01 0.310D+00 0.545D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=2.24D-04 DE=-4.40D-05 OVMax= 3.26D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96752136587 Delta-E= 0.000162492177 Rises=F Damp=F DIIS: error= 7.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96752136587 IErMin= 1 ErrMin= 7.94D-05 ErrMax= 7.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-06 BMatP= 7.22D-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=3.01D-06 MaxDP=2.24D-04 DE= 1.62D-04 OVMax= 2.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -2856.96752658127 Delta-E= -0.000005215403 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96752658127 IErMin= 2 ErrMin= 2.82D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 7.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D+00 0.748D+00 Coeff: 0.252D+00 0.748D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=3.43D-04 DE=-5.22D-06 OVMax= 4.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 9.99D-01 E= -2856.96752571087 Delta-E= 0.000000870401 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96752658127 IErMin= 2 ErrMin= 2.82D-05 ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02 0.561D+00 0.438D+00 Coeff: 0.125D-02 0.561D+00 0.438D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.32D-04 DE= 8.70D-07 OVMax= 2.59D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.97D-07 CP: 1.00D+00 1.01D+00 4.36D-01 E= -2856.96752790841 Delta-E= -0.000002197536 Rises=F Damp=F DIIS: error= 7.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96752790841 IErMin= 4 ErrMin= 7.60D-06 ErrMax= 7.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-08 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.347D+00 0.285D+00 0.374D+00 Coeff: -0.520D-02 0.347D+00 0.285D+00 0.374D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=3.17D-05 DE=-2.20D-06 OVMax= 4.62D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.01D+00 4.50D-01 4.73D-01 E= -2856.96752797048 Delta-E= -0.000000062073 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96752797048 IErMin= 5 ErrMin= 7.05D-07 ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 8.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.133D+00 0.110D+00 0.183D+00 0.577D+00 Coeff: -0.252D-02 0.133D+00 0.110D+00 0.183D+00 0.577D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=4.06D-06 DE=-6.21D-08 OVMax= 5.27D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.56D-08 CP: 1.00D+00 1.01D+00 4.50D-01 4.85D-01 7.57D-01 E= -2856.96752797151 Delta-E= -0.000000001028 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96752797151 IErMin= 6 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-11 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-03 0.294D-01 0.246D-01 0.488D-01 0.253D+00 0.645D+00 Coeff: -0.675D-03 0.294D-01 0.246D-01 0.488D-01 0.253D+00 0.645D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=1.56D-06 DE=-1.03D-09 OVMax= 3.82D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.01D+00 4.50D-01 4.89D-01 7.95D-01 CP: 8.58D-01 E= -2856.96752797155 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96752797155 IErMin= 7 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 9.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-05-0.359D-02-0.282D-02 0.704D-03 0.679D-01 0.426D+00 Coeff-Com: 0.512D+00 Coeff: -0.689D-05-0.359D-02-0.282D-02 0.704D-03 0.679D-01 0.426D+00 Coeff: 0.512D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=9.94D-07 DE=-4.18D-11 OVMax= 2.10D-06 SCF Done: E(RB3LYP) = -2856.96752797 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0087 KE= 2.832438305849D+03 PE=-2.220795804056D+04 EE= 8.760724337832D+03 Leave Link 502 at Sat Mar 29 08:52:43 2014, MaxMem= 1048576000 cpu: 2084.5 (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 08:52:44 2014, MaxMem= 1048576000 cpu: 6.2 (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 08:52:44 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 08:54:00 2014, MaxMem= 1048576000 cpu: 606.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.86320284D+00-5.84619784D-02-2.13632354D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082139 0.000354960 -0.000986034 2 6 -0.000761420 0.000535246 0.000071914 3 6 0.000647362 0.000249301 0.000372454 4 6 -0.000221313 -0.000591955 -0.000579503 5 6 -0.000118796 -0.000278784 -0.000059618 6 1 -0.000079478 -0.000185502 0.000117477 7 1 0.000450110 0.000141751 0.000113317 8 1 0.000049193 -0.000112568 -0.000044557 9 1 0.000238054 0.000075319 -0.000064378 10 8 0.001822196 -0.000744055 -0.000422798 11 8 -0.000489907 -0.000264490 0.000837163 12 8 0.000179179 0.000020814 -0.000051429 13 1 -0.000384172 0.000291783 -0.000368327 14 8 -0.000228346 0.000363755 0.000413182 15 1 -0.000082902 -0.000211717 -0.000065486 16 6 0.002664282 0.000833125 0.002420817 17 8 -0.001118571 0.000164897 -0.001147872 18 8 -0.000854636 -0.000156768 -0.000897091 19 6 -0.000102099 -0.000421928 0.000063590 20 1 0.000188553 0.000316337 -0.000177015 21 1 0.000259029 -0.000196760 0.000260471 22 1 -0.000001482 -0.000008095 -0.000334914 23 6 0.000363623 -0.001916556 0.000678234 24 6 0.000526137 -0.002178287 0.000172274 25 6 -0.002264132 -0.000273996 -0.000989143 26 6 -0.000423354 0.002049340 -0.000298087 27 6 -0.000151652 -0.000318140 -0.000726381 28 1 -0.000285125 0.000076785 -0.001016002 29 1 0.001282102 -0.000767892 0.001420708 30 1 0.000126980 -0.000309357 0.000018682 31 1 -0.001073257 -0.000423454 0.000351601 32 1 -0.000453162 0.000072642 -0.000390171 33 8 0.000101051 0.000504424 0.000223486 34 8 0.001515390 0.001632609 0.000402286 35 8 0.001784581 0.001266050 -0.000852133 36 1 -0.000442262 0.000178593 0.001217573 37 8 0.000031747 -0.000030460 0.000865365 38 1 -0.000470430 -0.000682068 -0.000390445 39 6 -0.001373718 0.000028150 -0.001085117 40 8 0.000289763 0.000053799 -0.000010753 41 8 0.000142717 0.000530471 0.000776861 42 6 -0.000002996 0.000450319 0.000262294 43 1 -0.000159364 0.000031103 0.000187408 44 1 -0.000052569 0.000044724 -0.000194028 45 1 0.000174954 -0.000037737 0.000068586 46 6 0.000050962 0.000098940 -0.001279816 47 6 -0.000165163 0.001047369 -0.000202251 48 6 0.000190463 -0.000178632 0.001783620 49 6 -0.000986194 -0.002332377 0.001309277 50 6 -0.000631940 0.002442503 -0.000037523 51 1 -0.000193321 -0.000110850 0.000136214 52 1 -0.000017272 0.000207923 -0.000143047 53 1 0.000643777 -0.000082071 0.000040016 54 1 0.000337044 0.000288952 -0.000054240 55 1 0.000071158 -0.000052031 -0.000177268 56 8 -0.000114939 -0.000955434 0.000497997 57 8 0.000056181 -0.000284694 -0.000160200 58 8 0.000451611 0.000090942 -0.000946322 59 1 -0.000137829 -0.000068312 0.000022889 60 8 0.001035391 -0.000009213 -0.001234708 61 1 -0.000564509 0.000439044 0.000090224 62 6 -0.002935437 -0.000268239 0.000190818 63 8 0.000921434 0.000024228 0.000354786 64 8 0.000889912 -0.000069527 -0.000134663 65 6 0.000100055 -0.000080593 -0.000014987 66 1 -0.000129210 -0.000011360 0.000196747 67 1 0.000216418 -0.000042227 -0.000076658 68 1 -0.000083051 -0.000019203 -0.000253629 69 6 0.000179507 -0.000157916 0.000362301 70 6 0.000341861 -0.000249310 0.000447690 71 6 0.000045884 -0.000112263 -0.000502642 72 6 -0.000478379 -0.000099581 0.000132569 73 6 0.000087670 -0.000016535 0.000340190 74 1 -0.000270651 0.000077563 -0.000117826 75 1 0.000231793 -0.000129859 0.000051368 76 1 -0.000119489 -0.000048715 -0.000223476 77 1 -0.000007065 0.000045166 -0.000331560 78 1 0.000287158 0.000148584 0.000056024 79 8 -0.000182220 0.000304203 -0.000309167 80 8 -0.000339051 0.000632515 -0.000490917 81 1 0.000011988 -0.000367831 0.000118025 82 8 -0.000036106 0.000270950 -0.000026081 83 1 0.000094061 -0.000101198 0.000040942 84 8 0.000252821 0.000039464 0.000013626 85 1 -0.000304443 -0.000341569 -0.000026430 86 6 0.000214952 -0.001270809 -0.000278539 87 8 -0.000123621 0.000569045 0.000227752 88 8 -0.000124443 0.000649375 0.000275206 89 1 0.000072509 -0.000072142 0.000169206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935437 RMS 0.000665407 Leave Link 716 at Sat Mar 29 08:54:00 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 0.004027643 RMS 0.000501396 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 = .50140D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -1.33D-03 DEPred=-1.88D-03 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 2.8541D+00 1.5663D+00 Trust test= 7.07D-01 RLast= 5.22D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00316 0.00323 0.00431 0.00471 Eigenvalues --- 0.00496 0.00517 0.00540 0.00555 0.00641 Eigenvalues --- 0.00692 0.00976 0.01029 0.01045 0.01105 Eigenvalues --- 0.01127 0.01272 0.01280 0.01292 0.01361 Eigenvalues --- 0.01371 0.01382 0.01417 0.01434 0.01449 Eigenvalues --- 0.01471 0.01483 0.01510 0.01516 0.01520 Eigenvalues --- 0.01539 0.01574 0.01612 0.01725 0.01885 Eigenvalues --- 0.02091 0.02159 0.02196 0.02210 0.02274 Eigenvalues --- 0.02359 0.02484 0.03025 0.03060 0.03104 Eigenvalues --- 0.03646 0.03715 0.03748 0.04184 0.04364 Eigenvalues --- 0.04465 0.04504 0.04588 0.04667 0.04704 Eigenvalues --- 0.04724 0.04769 0.04796 0.04858 0.04890 Eigenvalues --- 0.04903 0.04988 0.05048 0.05136 0.05180 Eigenvalues --- 0.05223 0.05395 0.05450 0.05651 0.05654 Eigenvalues --- 0.05682 0.05886 0.05984 0.06041 0.06111 Eigenvalues --- 0.06374 0.06530 0.06551 0.06620 0.06705 Eigenvalues --- 0.06789 0.06805 0.06866 0.06957 0.07041 Eigenvalues --- 0.07125 0.07246 0.07415 0.07446 0.07610 Eigenvalues --- 0.08218 0.08304 0.08377 0.08663 0.09228 Eigenvalues --- 0.09400 0.09702 0.10082 0.10224 0.10249 Eigenvalues --- 0.10255 0.10616 0.10696 0.10697 0.10703 Eigenvalues --- 0.11386 0.11476 0.12051 0.12174 0.12285 Eigenvalues --- 0.13107 0.15314 0.15544 0.15636 0.15752 Eigenvalues --- 0.15893 0.15963 0.15979 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16026 0.16099 0.16148 0.16421 0.16543 Eigenvalues --- 0.16724 0.17131 0.17330 0.17497 0.18101 Eigenvalues --- 0.18720 0.19157 0.19536 0.19583 0.19978 Eigenvalues --- 0.20156 0.20219 0.20568 0.20935 0.21497 Eigenvalues --- 0.21860 0.22662 0.23623 0.23781 0.24621 Eigenvalues --- 0.24879 0.24935 0.24988 0.24992 0.24996 Eigenvalues --- 0.24999 0.25011 0.25073 0.25268 0.25641 Eigenvalues --- 0.26049 0.26108 0.26191 0.26493 0.26650 Eigenvalues --- 0.26872 0.27365 0.27445 0.27583 0.27757 Eigenvalues --- 0.27850 0.27936 0.28400 0.28469 0.28841 Eigenvalues --- 0.30223 0.30340 0.30408 0.30464 0.30589 Eigenvalues --- 0.30599 0.30613 0.30659 0.30727 0.30796 Eigenvalues --- 0.30803 0.30843 0.30876 0.30903 0.30990 Eigenvalues --- 0.31114 0.31159 0.31215 0.31401 0.31546 Eigenvalues --- 0.31620 0.31714 0.31791 0.31860 0.31934 Eigenvalues --- 0.31939 0.31948 0.31955 0.32056 0.32650 Eigenvalues --- 0.33211 0.33538 0.33774 0.36800 0.37740 Eigenvalues --- 0.38492 0.38790 0.39626 0.40674 0.40696 Eigenvalues --- 0.40838 0.40972 0.41038 0.41211 0.41440 Eigenvalues --- 0.41534 0.41769 0.42287 0.42706 0.42934 Eigenvalues --- 0.43082 0.43235 0.43502 0.43617 0.44089 Eigenvalues --- 0.44531 0.45871 0.46667 0.47311 0.49002 Eigenvalues --- 0.49617 0.51807 0.52481 0.52626 0.53044 Eigenvalues --- 0.53221 0.53359 0.53432 0.53739 0.53762 Eigenvalues --- 0.53869 0.53932 0.54132 0.54453 0.54591 Eigenvalues --- 0.60870 0.61245 0.87452 0.89950 0.90157 Eigenvalues --- 0.90461 RFO step: Lambda=-9.14239818D-04 EMin= 2.23628939D-03 Quartic linear search produced a step of -0.11480. Iteration 1 RMS(Cart)= 0.06240694 RMS(Int)= 0.00045410 Iteration 2 RMS(Cart)= 0.00203028 RMS(Int)= 0.00002797 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00002797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002797 ITry= 1 IFail=0 DXMaxC= 3.43D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53457 0.00007 -0.00010 0.00003 -0.00006 2.53451 R2 2.58118 -0.00098 -0.00021 -0.00116 -0.00137 2.57981 R3 2.84550 -0.00022 -0.00026 0.00068 0.00042 2.84593 R4 2.90702 -0.00021 0.00031 -0.00187 -0.00156 2.90546 R5 2.07418 -0.00011 -0.00085 0.00257 0.00173 2.07591 R6 2.69754 -0.00182 -0.00043 -0.00239 -0.00281 2.69473 R7 2.67245 -0.00264 -0.00112 -0.00097 -0.00209 2.67036 R8 2.89756 0.00005 0.00016 0.00011 0.00028 2.89784 R9 2.07868 -0.00014 -0.00064 0.00165 0.00101 2.07970 R10 2.66267 0.00002 0.00010 -0.00017 -0.00007 2.66261 R11 2.84015 0.00006 0.00052 -0.00166 -0.00113 2.83902 R12 2.07638 -0.00008 -0.00066 0.00185 0.00119 2.07757 R13 2.71941 -0.00025 0.00019 -0.00107 -0.00088 2.71853 R14 2.05022 -0.00007 -0.00032 0.00078 0.00046 2.05067 R15 2.71051 -0.00088 -0.00086 0.00086 0.00000 2.71051 R16 1.85226 -0.00016 0.00022 -0.00095 -0.00073 1.85154 R17 1.83314 0.00013 0.00012 -0.00011 0.00001 1.83315 R18 2.55211 -0.00078 0.00017 -0.00170 -0.00153 2.55058 R19 2.28686 0.00001 -0.00043 0.00138 0.00096 2.28781 R20 2.72370 0.00050 0.00017 0.00069 0.00086 2.72455 R21 2.06501 -0.00037 -0.00068 0.00108 0.00040 2.06541 R22 2.06767 -0.00033 -0.00042 0.00035 -0.00008 2.06759 R23 2.06053 0.00006 -0.00047 0.00145 0.00098 2.06151 R24 2.90854 -0.00054 -0.00029 0.00073 0.00045 2.90898 R25 2.07211 -0.00103 -0.00076 -0.00059 -0.00135 2.07076 R26 2.70775 0.00005 -0.00020 0.00044 0.00023 2.70798 R27 2.87707 -0.00086 0.00024 -0.00321 -0.00297 2.87410 R28 2.93049 0.00072 0.00057 0.00030 0.00088 2.93137 R29 2.06627 0.00024 -0.00094 0.00371 0.00277 2.06904 R30 2.67409 0.00027 0.00118 -0.00313 -0.00196 2.67213 R31 2.67267 0.00008 -0.00045 0.00171 0.00125 2.67393 R32 2.89883 0.00071 0.00063 -0.00042 0.00021 2.89904 R33 2.07876 -0.00070 -0.00105 0.00117 0.00012 2.07888 R34 2.68221 0.00012 0.00029 -0.00071 -0.00042 2.68179 R35 2.95183 0.00062 -0.00035 0.00394 0.00360 2.95543 R36 2.06505 -0.00022 -0.00098 0.00249 0.00151 2.06656 R37 2.71028 -0.00062 0.00028 -0.00209 -0.00181 2.70846 R38 2.05347 0.00082 -0.00031 0.00307 0.00276 2.05623 R39 2.70138 -0.00070 0.00036 -0.00271 -0.00235 2.69903 R40 1.83907 -0.00036 -0.00034 0.00052 0.00019 1.83925 R41 1.83748 0.00072 0.00006 0.00107 0.00113 1.83861 R42 2.53349 -0.00028 -0.00054 0.00114 0.00060 2.53409 R43 2.29220 0.00002 -0.00043 0.00131 0.00088 2.29308 R44 2.72322 -0.00055 0.00003 -0.00131 -0.00128 2.72194 R45 2.06010 -0.00024 -0.00063 0.00128 0.00065 2.06074 R46 2.06543 -0.00019 -0.00052 0.00107 0.00055 2.06599 R47 2.06556 -0.00018 -0.00051 0.00107 0.00056 2.06612 R48 2.91783 -0.00131 0.00011 -0.00459 -0.00448 2.91335 R49 2.07304 -0.00021 -0.00061 0.00132 0.00071 2.07375 R50 2.71380 0.00058 0.00000 0.00177 0.00178 2.71557 R51 2.87420 -0.00039 0.00001 -0.00105 -0.00104 2.87316 R52 2.94484 -0.00070 -0.00002 -0.00316 -0.00318 2.94165 R53 2.06637 -0.00013 -0.00071 0.00190 0.00120 2.06757 R54 2.71194 -0.00043 0.00011 -0.00191 -0.00180 2.71014 R55 2.64830 -0.00003 -0.00014 0.00091 0.00076 2.64906 R56 2.90262 0.00000 -0.00013 0.00135 0.00122 2.90384 R57 2.07588 -0.00024 -0.00063 0.00126 0.00062 2.07650 R58 2.66647 0.00098 0.00016 0.00171 0.00187 2.66834 R59 2.94019 0.00204 -0.00010 0.00850 0.00840 2.94859 R60 2.06254 -0.00039 -0.00074 0.00128 0.00055 2.06309 R61 2.69469 -0.00129 0.00046 -0.00435 -0.00389 2.69080 R62 2.06498 0.00004 -0.00075 0.00244 0.00169 2.06667 R63 2.70107 -0.00014 -0.00011 0.00055 0.00044 2.70151 R64 1.84227 -0.00009 0.00011 -0.00052 -0.00042 1.84185 R65 1.83559 0.00009 0.00002 0.00014 0.00015 1.83574 R66 2.53630 0.00062 -0.00024 0.00184 0.00160 2.53790 R67 2.28832 -0.00034 -0.00042 0.00094 0.00052 2.28884 R68 2.72818 -0.00018 0.00010 -0.00064 -0.00054 2.72765 R69 2.06509 -0.00022 -0.00051 0.00093 0.00043 2.06551 R70 2.06478 -0.00022 -0.00055 0.00105 0.00051 2.06529 R71 2.05980 -0.00026 -0.00064 0.00125 0.00062 2.06042 R72 2.92544 -0.00019 -0.00002 -0.00084 -0.00086 2.92458 R73 2.07229 -0.00026 -0.00071 0.00148 0.00077 2.07306 R74 2.70117 0.00040 0.00035 -0.00005 0.00030 2.70147 R75 2.92306 -0.00026 0.00025 -0.00179 -0.00154 2.92152 R76 2.91814 -0.00020 0.00009 -0.00110 -0.00101 2.91713 R77 2.07277 -0.00027 -0.00063 0.00116 0.00052 2.07329 R78 2.75675 0.00000 0.00028 -0.00069 -0.00041 2.75634 R79 2.59227 0.00008 -0.00022 0.00100 0.00078 2.59305 R80 2.90807 0.00024 -0.00002 0.00103 0.00101 2.90908 R81 2.07801 -0.00027 -0.00055 0.00073 0.00018 2.07819 R82 2.68799 0.00015 0.00017 -0.00011 0.00006 2.68805 R83 2.90219 -0.00056 -0.00006 -0.00135 -0.00142 2.90077 R84 2.07158 -0.00020 -0.00076 0.00183 0.00108 2.07266 R85 2.67385 -0.00008 0.00019 -0.00085 -0.00066 2.67319 R86 2.07174 -0.00026 -0.00061 0.00117 0.00056 2.07230 R87 1.84420 -0.00010 0.00003 -0.00028 -0.00025 1.84395 R88 1.83452 -0.00003 0.00008 -0.00028 -0.00020 1.83431 R89 1.84955 0.00018 0.00010 0.00002 0.00012 1.84967 R90 2.52954 -0.00026 -0.00045 0.00112 0.00067 2.53022 R91 2.28826 -0.00033 -0.00042 0.00097 0.00055 2.28881 R92 1.85842 0.00005 -0.00005 0.00043 0.00038 1.85879 A1 2.16616 0.00054 -0.00009 0.00187 0.00177 2.16792 A2 2.11820 0.00067 0.00024 0.00051 0.00075 2.11896 A3 1.99849 -0.00121 -0.00018 -0.00231 -0.00248 1.99601 A4 1.89096 -0.00063 0.00097 -0.00133 -0.00036 1.89060 A5 1.94766 0.00113 0.00017 0.00382 0.00399 1.95165 A6 1.97733 0.00203 0.00073 0.00166 0.00240 1.97974 A7 1.88737 0.00045 0.00008 0.00299 0.00307 1.89044 A8 1.84812 0.00011 0.00018 0.00150 0.00169 1.84981 A9 1.90763 -0.00316 -0.00213 -0.00853 -0.01066 1.89697 A10 1.89378 -0.00066 -0.00030 -0.00014 -0.00044 1.89334 A11 1.87137 0.00008 0.00015 -0.00137 -0.00123 1.87014 A12 1.96885 0.00071 0.00004 0.00281 0.00285 1.97170 A13 1.88256 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1.72859 D104 -2.53706 -0.00025 -0.00209 0.02756 0.02548 -2.51158 D105 -0.44280 0.00014 -0.00161 0.03341 0.03182 -0.41099 D106 -0.34879 0.00049 -0.00078 0.02721 0.02644 -0.32235 D107 1.69522 0.00005 -0.00144 0.02687 0.02544 1.72066 D108 -2.49370 0.00044 -0.00095 0.03272 0.03177 -2.46193 D109 1.67724 0.00019 -0.00593 0.03051 0.02454 1.70178 D110 -0.48431 0.00037 -0.00688 0.03542 0.02857 -0.45574 D111 -2.56706 0.00043 -0.00635 0.03476 0.02842 -2.53864 D112 2.41091 0.00037 -0.00721 0.03261 0.02542 2.43633 D113 -1.78140 -0.00001 -0.00741 0.03168 0.02426 -1.75714 D114 0.32811 0.00071 -0.00770 0.03917 0.03147 0.35957 D115 3.12277 -0.00017 0.00012 -0.00800 -0.00788 3.11489 D116 0.01527 0.00015 0.00159 0.00231 0.00389 0.01916 D117 -3.12672 -0.00005 0.00013 -0.00367 -0.00354 -3.13025 D118 -1.03651 -0.00006 0.00014 -0.00377 -0.00363 -1.04014 D119 1.07062 -0.00003 0.00008 -0.00333 -0.00325 1.06737 D120 -2.70059 0.00033 -0.00018 0.00962 0.00944 -2.69114 D121 1.48332 -0.00001 0.00046 0.00511 0.00557 1.48890 D122 -0.60934 0.00003 0.00066 0.00373 0.00440 -0.60495 D123 1.52001 0.00034 -0.00044 0.00725 0.00680 1.52681 D124 -0.57926 0.00000 0.00020 0.00274 0.00293 -0.57633 D125 -2.67193 0.00004 0.00040 0.00135 0.00175 -2.67018 D126 -0.66048 0.00050 -0.00033 0.01304 0.01271 -0.64777 D127 -2.75976 0.00017 0.00031 0.00853 0.00884 -2.75092 D128 1.43077 0.00020 0.00051 0.00715 0.00766 1.43843 D129 1.29275 0.00038 -0.00031 0.00413 0.00381 1.29657 D130 -0.75708 0.00028 -0.00043 0.00144 0.00101 -0.75606 D131 -2.80632 0.00006 -0.00011 -0.00275 -0.00286 -2.80918 D132 2.32506 0.00047 0.00597 0.01295 0.01893 2.34399 D133 -0.84049 -0.00041 0.00258 -0.02488 -0.02230 -0.86279 D134 -1.90538 0.00048 0.00597 0.01495 0.02093 -1.88445 D135 1.21226 -0.00040 0.00258 -0.02288 -0.02031 1.19195 D136 0.16864 0.00043 0.00597 0.01743 0.02340 0.19204 D137 -2.99691 -0.00045 0.00258 -0.02040 -0.01784 -3.01474 D138 1.59518 0.00010 0.00046 0.00833 0.00879 1.60397 D139 -0.45254 0.00009 0.00063 0.00644 0.00707 -0.44547 D140 -2.59213 0.00012 0.00075 0.00805 0.00880 -2.58333 D141 -0.43270 0.00013 -0.00029 0.01158 0.01129 -0.42141 D142 -2.48042 0.00011 -0.00012 0.00969 0.00956 -2.47086 D143 1.66318 0.00015 -0.00001 0.01131 0.01129 1.67447 D144 -2.55585 -0.00007 -0.00017 0.00738 0.00720 -2.54865 D145 1.67961 -0.00008 -0.00001 0.00548 0.00548 1.68509 D146 -0.45998 -0.00005 0.00011 0.00710 0.00721 -0.45277 D147 -0.71825 -0.00016 0.00028 -0.01036 -0.01009 -0.72833 D148 -2.81755 -0.00002 -0.00013 -0.00615 -0.00628 -2.82383 D149 1.39033 -0.00012 -0.00054 -0.00681 -0.00736 1.38297 D150 -2.43816 0.00037 0.00289 0.00897 0.01185 -2.42631 D151 -0.30228 0.00007 0.00231 0.00667 0.00897 -0.29331 D152 1.70197 0.00019 0.00315 0.00745 0.01060 1.71257 D153 1.06798 -0.00006 0.00028 -0.00792 -0.00764 1.06034 D154 -3.11680 0.00010 -0.00014 -0.00656 -0.00670 -3.12351 D155 -1.09743 0.00014 0.00068 -0.01020 -0.00953 -1.10696 D156 3.10421 -0.00005 0.00001 -0.00483 -0.00483 3.09938 D157 -1.08057 0.00012 -0.00042 -0.00347 -0.00389 -1.08446 D158 0.93880 0.00015 0.00040 -0.00712 -0.00672 0.93208 D159 -1.07108 -0.00012 0.00044 -0.00885 -0.00841 -1.07950 D160 1.02732 0.00005 0.00001 -0.00749 -0.00748 1.01985 D161 3.04670 0.00008 0.00083 -0.01114 -0.01030 3.03639 D162 1.11366 0.00005 -0.00056 0.00397 0.00342 1.11708 D163 -3.06778 0.00009 -0.00065 0.00713 0.00647 -3.06131 D164 -0.98903 0.00006 -0.00027 0.00382 0.00355 -0.98548 D165 -2.62833 0.00051 -0.00030 0.00695 0.00666 -2.62167 D166 -0.54030 0.00010 -0.00026 0.00197 0.00171 -0.53859 D167 1.54467 -0.00009 -0.00041 0.00111 0.00070 1.54536 D168 1.54738 0.00066 -0.00025 0.01223 0.01199 1.55937 D169 -2.64777 0.00025 -0.00022 0.00726 0.00704 -2.64073 D170 -0.56280 0.00007 -0.00036 0.00639 0.00603 -0.55678 D171 -0.49133 0.00052 -0.00073 0.01105 0.01033 -0.48100 D172 1.59670 0.00011 -0.00070 0.00608 0.00538 1.60208 D173 -2.60152 -0.00007 -0.00084 0.00521 0.00437 -2.59715 D174 1.34831 0.00039 0.00355 0.01401 0.01756 1.36586 D175 -0.79963 0.00056 0.00380 0.01094 0.01474 -0.78490 D176 -2.87113 0.00025 0.00402 0.00666 0.01068 -2.86045 D177 2.68318 0.00037 -0.00094 0.01185 0.01090 2.69408 D178 -1.51440 0.00041 -0.00080 0.01150 0.01070 -1.50370 D179 0.60066 0.00035 -0.00067 0.01240 0.01173 0.61240 D180 3.14121 -0.00057 -0.00126 -0.02592 -0.02713 3.11407 D181 0.02434 0.00034 0.00228 0.01307 0.01532 0.03966 D182 -1.06465 0.00000 -0.00053 0.00099 0.00046 -1.06419 D183 1.04193 -0.00002 -0.00053 0.00088 0.00036 1.04228 D184 3.12724 0.00001 -0.00056 0.00125 0.00070 3.12794 D185 -2.56196 -0.00002 0.00015 0.00168 0.00183 -2.56013 D186 1.60491 0.00014 0.00005 0.00158 0.00163 1.60654 D187 -0.48244 0.00004 0.00003 0.00019 0.00022 -0.48222 D188 1.70150 -0.00017 -0.00007 -0.00139 -0.00146 1.70004 D189 -0.41482 -0.00002 -0.00017 -0.00149 -0.00166 -0.41648 D190 -2.50217 -0.00011 -0.00020 -0.00288 -0.00307 -2.50524 D191 -0.50361 -0.00003 -0.00042 0.00355 0.00313 -0.50048 D192 -2.61992 0.00013 -0.00052 0.00345 0.00292 -2.61700 D193 1.57591 0.00003 -0.00055 0.00206 0.00152 1.57742 D194 -0.69690 0.00001 -0.00003 0.00308 0.00305 -0.69386 D195 -2.74970 -0.00003 0.00009 0.00051 0.00060 -2.74910 D196 1.53668 -0.00017 -0.00025 -0.00018 -0.00043 1.53625 D197 2.47396 -0.00017 0.00055 -0.01453 -0.01398 2.45998 D198 -0.70515 0.00027 0.00231 0.01865 0.02095 -0.68420 D199 -1.73634 -0.00024 0.00003 -0.01333 -0.01330 -1.74964 D200 1.36773 0.00019 0.00179 0.01985 0.02163 1.38937 D201 0.24061 -0.00005 0.00081 -0.01304 -0.01223 0.22839 D202 -2.93850 0.00038 0.00257 0.02014 0.02270 -2.91579 D203 1.60079 0.00000 -0.00030 0.00186 0.00156 1.60235 D204 -0.49520 0.00005 -0.00011 0.00104 0.00093 -0.49426 D205 -2.56856 0.00009 -0.00032 0.00246 0.00214 -2.56643 D206 -0.46064 0.00006 -0.00008 0.00101 0.00093 -0.45970 D207 -2.55662 0.00011 0.00012 0.00019 0.00031 -2.55631 D208 1.65319 0.00015 -0.00010 0.00161 0.00151 1.65471 D209 -2.56290 -0.00025 -0.00069 -0.00053 -0.00122 -2.56412 D210 1.62430 -0.00020 -0.00049 -0.00135 -0.00184 1.62245 D211 -0.44907 -0.00016 -0.00071 0.00007 -0.00064 -0.44971 D212 1.18043 -0.00021 0.00019 -0.00369 -0.00349 1.17694 D213 -0.90608 -0.00013 0.00028 -0.00357 -0.00329 -0.90937 D214 -2.94650 -0.00011 0.00029 -0.00279 -0.00250 -2.94900 D215 0.54784 0.00026 -0.00051 0.01304 0.01253 0.56037 D216 2.68416 0.00008 -0.00071 0.01102 0.01031 2.69447 D217 -1.56520 0.00017 -0.00065 0.01161 0.01096 -1.55424 D218 -0.60348 -0.00004 0.00014 -0.00032 -0.00018 -0.60366 D219 1.43314 -0.00002 -0.00016 -0.00089 -0.00105 1.43209 D220 -2.84085 0.00015 -0.00021 -0.00007 -0.00028 -2.84112 D221 1.48409 -0.00006 0.00013 -0.00012 0.00001 1.48410 D222 -2.76248 -0.00004 -0.00017 -0.00069 -0.00086 -2.76334 D223 -0.75327 0.00013 -0.00022 0.00013 -0.00009 -0.75336 D224 -2.68388 -0.00008 0.00001 0.00006 0.00007 -2.68381 D225 -0.64727 -0.00006 -0.00030 -0.00050 -0.00080 -0.64807 D226 1.36194 0.00011 -0.00034 0.00031 -0.00003 1.36191 D227 -3.00830 0.00002 -0.00084 0.00672 0.00588 -3.00242 D228 -0.88386 0.00015 -0.00078 0.00733 0.00655 -0.87730 D229 1.22150 0.00008 -0.00108 0.00817 0.00709 1.22859 D230 -1.02154 -0.00013 0.00054 -0.00172 -0.00118 -1.02271 D231 1.06487 -0.00004 0.00020 -0.00052 -0.00033 1.06454 D232 -3.13243 -0.00002 0.00024 -0.00049 -0.00025 -3.13267 D233 -3.05352 -0.00002 0.00109 -0.00151 -0.00041 -3.05393 D234 -0.96711 0.00006 0.00075 -0.00031 0.00044 -0.96667 D235 1.11878 0.00009 0.00080 -0.00028 0.00052 1.11929 D236 1.18839 0.00008 0.00117 -0.00103 0.00014 1.18853 D237 -3.00838 0.00017 0.00082 0.00017 0.00099 -3.00739 D238 -0.92250 0.00019 0.00087 0.00020 0.00107 -0.92142 D239 1.09332 0.00025 0.00082 0.00747 0.00829 1.10161 D240 -1.11321 0.00021 0.00047 0.00709 0.00756 -1.10565 D241 3.11384 0.00029 0.00053 0.00807 0.00860 3.12244 D242 -0.02656 0.00033 0.00163 0.01735 0.01899 -0.00757 D243 -3.13113 -0.00008 -0.00009 -0.01536 -0.01548 3.13658 Item Value Threshold Converged? Maximum Force 0.004028 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.343035 0.001800 NO RMS Displacement 0.062106 0.001200 NO Predicted change in Energy=-5.113430D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 08:54:00 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 -7.543051 -0.048506 0.883013 2 6 0 -5.970613 -0.007920 -0.893018 3 6 0 -6.685561 1.237347 -1.442641 4 6 0 -8.195491 1.058472 -1.243545 5 6 0 -8.491760 0.528109 0.130490 6 1 0 -6.490109 1.272500 -2.525102 7 1 0 -8.663899 2.044841 -1.371448 8 1 0 -9.486787 0.626041 0.552300 9 1 0 -6.330686 -0.885549 -1.446973 10 8 0 -6.244949 -0.208631 0.491863 11 8 0 -4.569925 0.021035 -1.077583 12 8 0 -6.296110 2.426061 -0.794147 13 1 0 -5.403544 2.651083 -1.129827 14 8 0 -8.631117 0.159701 -2.278901 15 1 0 -9.509688 -0.169520 -2.032428 16 6 0 -7.839272 -0.547801 2.272614 17 8 0 -7.135048 -1.591775 2.758311 18 8 0 -8.680167 -0.015020 2.961625 19 6 0 -6.513082 -2.578516 1.910840 20 1 0 -6.557191 -3.510372 2.480293 21 1 0 -7.063557 -2.704337 0.973688 22 1 0 -5.476507 -2.318686 1.691586 23 6 0 -2.411899 -0.454307 -0.183137 24 6 0 -0.936064 1.311285 -0.715322 25 6 0 -1.833940 2.152296 0.229552 26 6 0 -3.309211 1.911984 -0.115860 27 6 0 -3.683408 0.396853 -0.014486 28 1 0 -1.873505 -0.482277 0.770871 29 1 0 -1.601402 3.215263 0.067556 30 1 0 -3.929803 2.487690 0.576484 31 1 0 -4.135843 0.184541 0.952060 32 1 0 -0.676084 1.872930 -1.618511 33 8 0 -1.579049 0.142699 -1.184856 34 8 0 0.240266 1.021039 0.015550 35 8 0 -1.666694 1.798602 1.593699 36 1 0 -0.720773 1.598465 1.705397 37 8 0 -3.572138 2.433781 -1.424608 38 1 0 -3.519297 1.681478 -2.039330 39 6 0 -2.746358 -1.900060 -0.516455 40 8 0 -2.074343 -2.376426 -1.574617 41 8 0 -3.514718 -2.555633 0.156078 42 6 0 -2.340795 -3.754466 -1.898238 43 1 0 -1.711852 -3.974245 -2.761555 44 1 0 -2.084505 -4.401055 -1.054744 45 1 0 -3.397572 -3.887510 -2.145058 46 6 0 2.630970 0.947830 -0.299703 47 6 0 3.617123 -1.038971 0.527630 48 6 0 2.679780 -1.765024 -0.481039 49 6 0 1.264148 -1.178734 -0.364696 50 6 0 1.271400 0.344121 -0.704513 51 1 0 3.328943 0.789131 -1.131502 52 1 0 2.641951 -2.824799 -0.193132 53 1 0 0.598265 -1.697262 -1.057244 54 1 0 1.126460 0.485358 -1.779259 55 1 0 3.650464 -1.569262 1.484061 56 8 0 3.129649 0.267278 0.863566 57 8 0 4.897457 -0.948243 -0.035951 58 8 0 3.110820 -1.617748 -1.817575 59 1 0 3.976278 -2.061058 -1.884161 60 8 0 0.746581 -1.437146 0.936406 61 1 0 1.151522 -0.793011 1.540388 62 6 0 2.546409 2.450115 -0.081430 63 8 0 3.162837 2.858106 1.039825 64 8 0 2.031232 3.188722 -0.891410 65 6 0 3.138797 4.282860 1.269885 66 1 0 3.644402 4.807896 0.455393 67 1 0 2.106721 4.635514 1.339862 68 1 0 3.663183 4.430992 2.214283 69 6 0 7.205473 -1.675776 -0.036958 70 6 0 7.475539 0.628921 -0.706221 71 6 0 6.807011 1.203824 0.560865 72 6 0 6.438426 0.091498 1.559204 73 6 0 6.015072 -1.187123 0.822864 74 1 0 7.789423 -2.386037 0.561348 75 1 0 5.892623 1.734579 0.258203 76 1 0 7.348696 -0.143751 2.124042 77 1 0 5.748528 -1.962209 1.551393 78 1 0 6.716871 0.425558 -1.472235 79 8 0 8.124782 -0.634514 -0.375010 80 8 0 8.418836 1.466049 -1.246858 81 1 0 8.822574 1.952807 -0.503755 82 8 0 7.728843 2.115127 1.146640 83 1 0 7.366840 2.381002 2.007151 84 8 0 5.498232 0.546660 2.513104 85 1 0 4.674590 0.783815 2.040425 86 6 0 6.765382 -2.426424 -1.314836 87 8 0 7.522553 -2.144018 -2.382394 88 8 0 5.832193 -3.197378 -1.356780 89 1 0 8.201009 -1.495247 -2.088586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1356575 0.0222168 0.0210764 Leave Link 202 at Sat Mar 29 08:54:00 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7754.1770421795 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 08:54:00 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 693 709 724 724 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 08:54:04 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 08:54:04 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.002663 0.005217 -0.004409 Rot= 0.999999 -0.001062 -0.000052 -0.000354 Ang= -0.13 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= -2856.86017779832 Leave Link 401 at Sat Mar 29 08:54:11 2014, MaxMem= 1048576000 cpu: 52.3 (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= -2856.95656600290 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95656600290 IErMin= 1 ErrMin= 1.69D-03 ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-03 BMatP= 6.53D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.358 Goal= None Shift= 0.000 GapD= 1.358 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.68D-04 MaxDP=9.11D-03 OVMax= 1.16D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.68D-04 CP: 1.00D+00 E= -2856.96787025001 Delta-E= -0.011304247108 Rises=F Damp=F DIIS: error= 5.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96787025001 IErMin= 2 ErrMin= 5.17D-04 ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 6.53D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 Coeff-Com: -0.402D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.399D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=4.78D-03 DE=-1.13D-02 OVMax= 6.72D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.71D-05 CP: 1.00D+00 1.05D+00 E= -2856.96764539185 Delta-E= 0.000224858160 Rises=F Damp=F DIIS: error= 9.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96787025001 IErMin= 2 ErrMin= 5.17D-04 ErrMax= 9.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-04 BMatP= 1.70D-04 IDIUse=3 WtCom= 2.41D-01 WtEn= 7.59D-01 Coeff-Com: -0.486D-01 0.701D+00 0.347D+00 Coeff-En: 0.000D+00 0.693D+00 0.307D+00 Coeff: -0.117D-01 0.695D+00 0.317D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=3.76D-03 DE= 2.25D-04 OVMax= 5.07D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.33D-06 CP: 1.00D+00 1.07D+00 4.30D-01 E= -2856.96805811145 Delta-E= -0.000412719601 Rises=F Damp=F DIIS: error= 9.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96805811145 IErMin= 4 ErrMin= 9.76D-05 ErrMax= 9.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-06 BMatP= 1.70D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.222D+00 0.134D+00 0.663D+00 Coeff: -0.191D-01 0.222D+00 0.134D+00 0.663D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=4.46D-04 DE=-4.13D-04 OVMax= 4.41D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96786482613 Delta-E= 0.000193285319 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96786482613 IErMin= 1 ErrMin= 7.12D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-06 BMatP= 8.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=4.46D-04 DE= 1.93D-04 OVMax= 4.26D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.96786767880 Delta-E= -0.000002852668 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96786767880 IErMin= 1 ErrMin= 7.12D-05 ErrMax= 7.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-06 BMatP= 8.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D+00 0.550D+00 Coeff: 0.450D+00 0.550D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=4.85D-04 DE=-2.85D-06 OVMax= 5.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.01D-06 CP: 1.00D+00 9.78D-01 E= -2856.96787071129 Delta-E= -0.000003032494 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96787071129 IErMin= 3 ErrMin= 5.56D-05 ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 6.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-01 0.375D+00 0.595D+00 Coeff: 0.301D-01 0.375D+00 0.595D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.80D-04 DE=-3.03D-06 OVMax= 3.27D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 1.00D+00 9.94D-01 6.33D-01 E= -2856.96787228542 Delta-E= -0.000001574132 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96787228542 IErMin= 4 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 2.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-02 0.226D+00 0.408D+00 0.371D+00 Coeff: -0.471D-02 0.226D+00 0.408D+00 0.371D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.23D-07 MaxDP=6.86D-05 DE=-1.57D-06 OVMax= 1.03D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 9.95D-01 6.47D-01 4.06D-01 E= -2856.96787255556 Delta-E= -0.000000270131 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96787255556 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 3.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.118D+00 0.214D+00 0.207D+00 0.465D+00 Coeff: -0.329D-02 0.118D+00 0.214D+00 0.207D+00 0.465D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.00D-08 MaxDP=5.58D-06 DE=-2.70D-07 OVMax= 5.99D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.81D-08 CP: 1.00D+00 9.95D-01 6.45D-01 4.00D-01 6.86D-01 E= -2856.96787255819 Delta-E= -0.000000002636 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96787255819 IErMin= 6 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 3.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-03 0.232D-01 0.428D-01 0.443D-01 0.186D+00 0.704D+00 Coeff: -0.789D-03 0.232D-01 0.428D-01 0.443D-01 0.186D+00 0.704D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=2.49D-06 DE=-2.64D-09 OVMax= 2.66D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 9.95D-01 6.46D-01 4.04D-01 7.26D-01 CP: 9.13D-01 E= -2856.96787255851 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96787255851 IErMin= 7 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-04-0.141D-03 0.943D-04 0.196D-02 0.635D-01 0.474D+00 Coeff-Com: 0.461D+00 Coeff: -0.908D-04-0.141D-03 0.943D-04 0.196D-02 0.635D-01 0.474D+00 Coeff: 0.461D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.45D-06 DE=-3.15D-10 OVMax= 1.66D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.65D-09 CP: 1.00D+00 9.95D-01 6.46D-01 4.05D-01 7.37D-01 CP: 9.48D-01 5.92D-01 E= -2856.96787255868 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 7.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96787255868 IErMin= 8 ErrMin= 7.05D-08 ErrMax= 7.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-12 BMatP= 6.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-04-0.336D-02-0.598D-02-0.518D-02 0.106D-01 0.175D+00 Coeff-Com: 0.269D+00 0.560D+00 Coeff: 0.554D-04-0.336D-02-0.598D-02-0.518D-02 0.106D-01 0.175D+00 Coeff: 0.269D+00 0.560D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=4.27D-07 DE=-1.73D-10 OVMax= 4.37D-07 SCF Done: E(RB3LYP) = -2856.96787256 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0087 KE= 2.832428477720D+03 PE=-2.220072553765D+04 EE= 8.757152145189D+03 Leave Link 502 at Sat Mar 29 08:58:30 2014, MaxMem= 1048576000 cpu: 2068.7 (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 08:58:31 2014, MaxMem= 1048576000 cpu: 6.1 (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 08:58:31 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 08:59:47 2014, MaxMem= 1048576000 cpu: 604.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.81170811D+00-1.36628888D-01-1.53939692D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387759 0.000196653 0.000082469 2 6 -0.000029860 0.000127068 0.000693535 3 6 -0.000078284 -0.000123360 -0.000209999 4 6 -0.000614563 -0.000087386 -0.000691047 5 6 -0.000089963 -0.000059051 0.000286445 6 1 -0.000081646 -0.000000983 0.000433934 7 1 0.000275240 -0.000310796 0.000048189 8 1 0.000290727 -0.000023012 -0.000014478 9 1 0.000341289 0.000488568 0.000324136 10 8 -0.000050691 -0.000462450 -0.000698658 11 8 0.000377337 -0.000459387 -0.000703971 12 8 0.000847272 -0.000030511 -0.000167174 13 1 -0.000001769 0.000243104 -0.000066066 14 8 0.000082885 0.000366807 0.000162302 15 1 -0.000031098 -0.000128174 0.000010497 16 6 0.000348338 -0.000430459 0.001245505 17 8 -0.001058233 0.000400109 -0.000346101 18 8 0.000352222 0.000026669 -0.000680810 19 6 0.000993987 -0.000098865 -0.000074544 20 1 0.000028240 0.000517203 -0.000190739 21 1 -0.000120682 -0.000027638 0.000211760 22 1 -0.000603297 -0.000160554 0.000064499 23 6 0.000477507 0.000159627 0.000082596 24 6 0.000048336 0.000160770 -0.000191028 25 6 -0.000517236 0.000545475 -0.000857756 26 6 -0.000333164 0.001466610 -0.000224704 27 6 -0.000113198 -0.000783369 0.001099000 28 1 -0.000344491 -0.000143329 -0.000451332 29 1 0.000087374 -0.000770625 0.000223823 30 1 0.000568879 -0.000662887 -0.000051391 31 1 -0.000070088 0.000132854 -0.000496447 32 1 -0.000437149 -0.000127966 0.000388101 33 8 0.000340715 0.000014677 0.001002128 34 8 -0.000300619 -0.000194415 0.000043738 35 8 0.001366160 -0.000156778 0.000101016 36 1 -0.000938355 0.000172441 0.000126035 37 8 0.000080093 0.000027503 0.000362284 38 1 -0.000616057 -0.000318343 -0.000232364 39 6 0.001098979 -0.001081875 -0.000793873 40 8 -0.000743842 0.000444277 0.000680911 41 8 0.000135747 0.000506968 -0.000289964 42 6 0.000018305 0.000180737 -0.000036130 43 1 -0.000322473 -0.000033271 0.000356060 44 1 -0.000058026 0.000147444 -0.000332313 45 1 0.000349215 -0.000091309 0.000074483 46 6 -0.000554930 -0.000534434 -0.000255531 47 6 -0.000721807 0.000142709 0.000508743 48 6 0.000035864 -0.000158274 0.000375688 49 6 -0.001326648 -0.001485623 0.000204301 50 6 -0.000254692 0.000347413 -0.000319191 51 1 -0.000087858 0.000323352 0.000587590 52 1 -0.000180478 0.000399545 -0.000059180 53 1 0.000281179 0.000508774 0.000036433 54 1 0.000229614 -0.000009533 0.000314872 55 1 0.000127222 0.000317213 -0.000380525 56 8 0.000484508 -0.000670227 0.000234594 57 8 0.000104647 0.000332920 0.000499345 58 8 -0.000203369 0.000339742 -0.000261014 59 1 0.000519572 -0.000087709 -0.000278919 60 8 0.000710970 0.000280236 -0.000256937 61 1 -0.000538177 0.000239407 -0.000095606 62 6 0.002394600 0.001386133 -0.002588488 63 8 -0.000474567 -0.000143745 0.000815410 64 8 -0.000576998 -0.000785349 0.001203825 65 6 -0.000068924 -0.000029666 0.000054934 66 1 -0.000196721 -0.000127754 0.000257273 67 1 0.000410154 0.000042231 -0.000016416 68 1 -0.000253940 0.000031101 -0.000408014 69 6 0.001044018 -0.001364911 0.000262417 70 6 -0.000278949 -0.000084487 -0.000101685 71 6 -0.000178487 0.000132701 -0.000357210 72 6 0.000398370 -0.000174815 0.000153847 73 6 -0.000377049 -0.000075353 0.000198242 74 1 -0.000287627 0.000496704 -0.000003844 75 1 0.000285136 -0.000221323 0.000187972 76 1 -0.000370273 0.000103265 -0.000314508 77 1 0.000205851 0.000274093 -0.000316439 78 1 0.000499625 0.000131936 0.000212694 79 8 0.000155189 0.000440050 0.000283347 80 8 -0.000312002 0.000069948 -0.000288704 81 1 0.000060174 -0.000153381 0.000109160 82 8 -0.000019043 0.000173623 0.000196132 83 1 0.000035895 -0.000055146 0.000114707 84 8 -0.000111014 0.000041790 -0.000022661 85 1 -0.000226427 0.000192102 -0.000017739 86 6 -0.002160656 0.002098066 -0.001693540 87 8 -0.000066844 -0.001129241 0.000287475 88 8 0.001507040 -0.000829279 0.000170069 89 1 -0.000228450 -0.000283576 0.000464521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588488 RMS 0.000545176 Leave Link 716 at Sat Mar 29 08:59:47 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001558320 RMS 0.000357263 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 = .35726D-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= -3.45D-04 DEPred=-5.11D-04 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.8541D+00 7.3722D-01 Trust test= 6.74D-01 RLast= 2.46D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00234 0.00308 0.00322 0.00430 0.00473 Eigenvalues --- 0.00500 0.00520 0.00540 0.00554 0.00630 Eigenvalues --- 0.00675 0.00992 0.01030 0.01050 0.01096 Eigenvalues --- 0.01150 0.01257 0.01273 0.01291 0.01315 Eigenvalues --- 0.01370 0.01379 0.01394 0.01445 0.01464 Eigenvalues --- 0.01472 0.01502 0.01505 0.01515 0.01519 Eigenvalues --- 0.01575 0.01602 0.01698 0.01872 0.01931 Eigenvalues --- 0.02100 0.02155 0.02203 0.02210 0.02276 Eigenvalues --- 0.02411 0.02478 0.03043 0.03060 0.03122 Eigenvalues --- 0.03640 0.03657 0.03743 0.04170 0.04362 Eigenvalues --- 0.04465 0.04500 0.04575 0.04652 0.04708 Eigenvalues --- 0.04734 0.04774 0.04825 0.04846 0.04892 Eigenvalues --- 0.04898 0.04979 0.05038 0.05136 0.05213 Eigenvalues --- 0.05232 0.05411 0.05499 0.05596 0.05654 Eigenvalues --- 0.05689 0.05877 0.05968 0.06034 0.06140 Eigenvalues --- 0.06373 0.06543 0.06561 0.06652 0.06694 Eigenvalues --- 0.06788 0.06807 0.06884 0.07013 0.07045 Eigenvalues --- 0.07128 0.07404 0.07426 0.07558 0.07701 Eigenvalues --- 0.08220 0.08297 0.08433 0.08653 0.09198 Eigenvalues --- 0.09429 0.09701 0.10080 0.10242 0.10253 Eigenvalues --- 0.10302 0.10685 0.10698 0.10700 0.10732 Eigenvalues --- 0.11393 0.11536 0.12136 0.12224 0.12376 Eigenvalues --- 0.13143 0.15243 0.15525 0.15633 0.15787 Eigenvalues --- 0.15837 0.15961 0.15981 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16025 Eigenvalues --- 0.16059 0.16131 0.16172 0.16289 0.16531 Eigenvalues --- 0.16759 0.17167 0.17389 0.17493 0.18175 Eigenvalues --- 0.18895 0.19171 0.19555 0.19624 0.20063 Eigenvalues --- 0.20194 0.20283 0.20664 0.20956 0.21500 Eigenvalues --- 0.21723 0.22420 0.23622 0.23764 0.24541 Eigenvalues --- 0.24870 0.24910 0.24989 0.24995 0.24998 Eigenvalues --- 0.25002 0.25027 0.25061 0.25295 0.25600 Eigenvalues --- 0.26046 0.26172 0.26248 0.26548 0.26795 Eigenvalues --- 0.27045 0.27366 0.27401 0.27587 0.27751 Eigenvalues --- 0.27801 0.27962 0.28429 0.28610 0.29194 Eigenvalues --- 0.30205 0.30328 0.30409 0.30422 0.30469 Eigenvalues --- 0.30599 0.30607 0.30640 0.30703 0.30756 Eigenvalues --- 0.30803 0.30845 0.30878 0.30909 0.30949 Eigenvalues --- 0.31091 0.31158 0.31198 0.31376 0.31552 Eigenvalues --- 0.31612 0.31667 0.31791 0.31810 0.31897 Eigenvalues --- 0.31934 0.31939 0.31950 0.32038 0.32079 Eigenvalues --- 0.32898 0.33537 0.33724 0.36826 0.37727 Eigenvalues --- 0.38664 0.38920 0.39899 0.40628 0.40702 Eigenvalues --- 0.40842 0.40964 0.41064 0.41183 0.41385 Eigenvalues --- 0.41502 0.41818 0.42349 0.42735 0.42941 Eigenvalues --- 0.43071 0.43288 0.43513 0.43609 0.44053 Eigenvalues --- 0.44534 0.45196 0.46657 0.47300 0.49369 Eigenvalues --- 0.49631 0.51793 0.52503 0.52664 0.53042 Eigenvalues --- 0.53218 0.53392 0.53431 0.53713 0.53746 Eigenvalues --- 0.53864 0.53967 0.54132 0.54458 0.54655 Eigenvalues --- 0.60307 0.62055 0.87489 0.89945 0.90165 Eigenvalues --- 0.90459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.69936968D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.45D-04 SmlDif= 1.00D-05 RMS Error= 0.1243980351D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.76525 0.23475 Iteration 1 RMS(Cart)= 0.05596583 RMS(Int)= 0.00040494 Iteration 2 RMS(Cart)= 0.00127382 RMS(Int)= 0.00007027 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00007027 ITry= 1 IFail=0 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53451 -0.00016 0.00001 -0.00034 -0.00032 2.53418 R2 2.57981 0.00047 0.00032 -0.00053 -0.00021 2.57960 R3 2.84593 0.00014 -0.00010 0.00075 0.00065 2.84658 R4 2.90546 -0.00025 0.00037 -0.00062 -0.00025 2.90521 R5 2.07591 -0.00067 -0.00041 -0.00116 -0.00157 2.07434 R6 2.69473 -0.00018 0.00066 -0.00318 -0.00253 2.69220 R7 2.67036 -0.00036 0.00049 -0.00149 -0.00100 2.66935 R8 2.89784 0.00021 -0.00007 0.00025 0.00019 2.89803 R9 2.07970 -0.00044 -0.00024 -0.00102 -0.00126 2.07844 R10 2.66261 0.00031 0.00002 0.00032 0.00034 2.66294 R11 2.83902 0.00014 0.00027 -0.00033 -0.00006 2.83896 R12 2.07757 -0.00040 -0.00028 -0.00089 -0.00116 2.07641 R13 2.71853 -0.00029 0.00021 -0.00091 -0.00070 2.71782 R14 2.05067 -0.00027 -0.00011 -0.00065 -0.00075 2.04992 R15 2.71051 -0.00025 0.00000 -0.00027 -0.00027 2.71024 R16 1.85154 0.00008 0.00017 0.00035 0.00052 1.85206 R17 1.83315 0.00007 0.00000 0.00029 0.00029 1.83344 R18 2.55058 -0.00099 0.00036 -0.00317 -0.00281 2.54777 R19 2.28781 -0.00062 -0.00022 -0.00045 -0.00067 2.28714 R20 2.72455 -0.00001 -0.00020 0.00102 0.00082 2.72537 R21 2.06541 -0.00054 -0.00009 -0.00187 -0.00196 2.06345 R22 2.06759 -0.00011 0.00002 -0.00094 -0.00093 2.06667 R23 2.06151 -0.00062 -0.00023 -0.00111 -0.00134 2.06017 R24 2.90898 0.00008 -0.00010 0.00038 0.00029 2.90927 R25 2.07076 -0.00056 0.00032 -0.00393 -0.00362 2.06715 R26 2.70798 -0.00069 -0.00005 -0.00073 -0.00080 2.70719 R27 2.87410 -0.00010 0.00070 -0.00266 -0.00196 2.87214 R28 2.93137 -0.00071 -0.00021 -0.00102 -0.00123 2.93015 R29 2.06904 -0.00049 -0.00065 0.00038 -0.00027 2.06877 R30 2.67213 -0.00061 0.00046 -0.00266 -0.00220 2.66993 R31 2.67393 -0.00090 -0.00029 -0.00062 -0.00092 2.67301 R32 2.89904 -0.00034 -0.00005 -0.00036 -0.00042 2.89863 R33 2.07888 -0.00076 -0.00003 -0.00299 -0.00302 2.07586 R34 2.68179 0.00027 0.00010 0.00032 0.00042 2.68221 R35 2.95543 0.00050 -0.00084 0.00577 0.00493 2.96036 R36 2.06656 -0.00070 -0.00036 -0.00186 -0.00222 2.06434 R37 2.70846 -0.00013 0.00043 -0.00101 -0.00059 2.70787 R38 2.05623 -0.00044 -0.00065 0.00042 -0.00022 2.05601 R39 2.69903 -0.00050 0.00055 -0.00332 -0.00276 2.69627 R40 1.83925 -0.00093 -0.00004 -0.00128 -0.00132 1.83793 R41 1.83861 0.00036 -0.00027 0.00184 0.00157 1.84019 R42 2.53409 -0.00118 -0.00014 -0.00167 -0.00181 2.53229 R43 2.29308 -0.00052 -0.00021 -0.00032 -0.00052 2.29256 R44 2.72194 -0.00021 0.00030 -0.00154 -0.00124 2.72071 R45 2.06074 -0.00046 -0.00015 -0.00130 -0.00145 2.05929 R46 2.06599 -0.00036 -0.00013 -0.00104 -0.00117 2.06481 R47 2.06612 -0.00034 -0.00013 -0.00098 -0.00111 2.06501 R48 2.91335 0.00044 0.00105 -0.00388 -0.00284 2.91051 R49 2.07375 -0.00055 -0.00017 -0.00164 -0.00181 2.07194 R50 2.71557 0.00025 -0.00042 0.00195 0.00153 2.71711 R51 2.87316 0.00020 0.00024 -0.00014 0.00010 2.87326 R52 2.94165 -0.00016 0.00075 -0.00335 -0.00259 2.93906 R53 2.06757 -0.00048 -0.00028 -0.00106 -0.00134 2.06623 R54 2.71014 -0.00084 0.00042 -0.00313 -0.00271 2.70743 R55 2.64906 -0.00029 -0.00018 0.00018 0.00000 2.64906 R56 2.90384 -0.00024 -0.00029 0.00049 0.00021 2.90405 R57 2.07650 -0.00040 -0.00015 -0.00132 -0.00146 2.07504 R58 2.66834 0.00064 -0.00044 0.00311 0.00267 2.67101 R59 2.94859 -0.00007 -0.00197 0.00930 0.00733 2.95592 R60 2.06309 -0.00044 -0.00013 -0.00163 -0.00176 2.06133 R61 2.69080 -0.00048 0.00091 -0.00422 -0.00330 2.68750 R62 2.06667 -0.00034 -0.00040 -0.00016 -0.00055 2.06611 R63 2.70151 -0.00058 -0.00010 -0.00061 -0.00071 2.70080 R64 1.84185 0.00052 0.00010 0.00039 0.00049 1.84234 R65 1.83574 -0.00013 -0.00004 0.00003 -0.00001 1.83573 R66 2.53790 0.00027 -0.00038 0.00169 0.00131 2.53921 R67 2.28884 -0.00104 -0.00012 -0.00109 -0.00122 2.28763 R68 2.72765 -0.00010 0.00013 -0.00052 -0.00039 2.72726 R69 2.06551 -0.00035 -0.00010 -0.00113 -0.00123 2.06428 R70 2.06529 -0.00037 -0.00012 -0.00114 -0.00126 2.06403 R71 2.06042 -0.00047 -0.00014 -0.00139 -0.00153 2.05889 R72 2.92458 0.00026 0.00020 -0.00005 0.00015 2.92473 R73 2.07306 -0.00048 -0.00018 -0.00149 -0.00167 2.07138 R74 2.70147 0.00051 -0.00007 0.00163 0.00156 2.70303 R75 2.92152 0.00098 0.00036 0.00162 0.00198 2.92350 R76 2.91713 0.00008 0.00024 -0.00057 -0.00034 2.91680 R77 2.07329 -0.00052 -0.00012 -0.00177 -0.00189 2.07140 R78 2.75634 0.00015 0.00010 -0.00010 0.00000 2.75634 R79 2.59305 -0.00015 -0.00018 0.00026 0.00008 2.59312 R80 2.90908 -0.00019 -0.00024 0.00085 0.00061 2.90969 R81 2.07819 -0.00040 -0.00004 -0.00171 -0.00175 2.07644 R82 2.68805 0.00022 -0.00001 0.00069 0.00068 2.68873 R83 2.90077 -0.00012 0.00033 -0.00165 -0.00132 2.89946 R84 2.07266 -0.00049 -0.00025 -0.00122 -0.00148 2.07118 R85 2.67319 0.00027 0.00016 0.00016 0.00032 2.67350 R86 2.07230 -0.00046 -0.00013 -0.00150 -0.00163 2.07066 R87 1.84395 0.00004 0.00006 -0.00005 0.00001 1.84396 R88 1.83431 0.00008 0.00005 0.00004 0.00008 1.83440 R89 1.84967 0.00024 -0.00003 0.00068 0.00065 1.85032 R90 2.53022 -0.00106 -0.00016 -0.00137 -0.00153 2.52869 R91 2.28881 -0.00064 -0.00013 -0.00076 -0.00089 2.28792 R92 1.85879 -0.00020 -0.00009 0.00022 0.00013 1.85892 A1 2.16792 -0.00014 -0.00041 0.00195 0.00150 2.16943 A2 2.11896 -0.00051 -0.00018 -0.00012 -0.00028 2.11868 A3 1.99601 0.00065 0.00058 -0.00182 -0.00122 1.99479 A4 1.89060 0.00010 0.00009 -0.00139 -0.00130 1.88930 A5 1.95165 0.00017 -0.00094 0.00376 0.00281 1.95446 A6 1.97974 -0.00150 -0.00056 0.00254 0.00199 1.98172 A7 1.89044 -0.00004 -0.00072 0.00042 -0.00030 1.89014 A8 1.84981 0.00048 -0.00040 -0.00134 -0.00173 1.84808 A9 1.89697 0.00085 0.00250 -0.00430 -0.00180 1.89518 A10 1.89334 -0.00002 0.00010 -0.00098 -0.00088 1.89246 A11 1.87014 0.00009 0.00029 -0.00156 -0.00127 1.86887 A12 1.97170 -0.00031 -0.00067 0.00322 0.00255 1.97425 A13 1.88210 -0.00015 0.00011 -0.00089 -0.00078 1.88132 A14 1.88685 0.00055 0.00049 -0.00191 -0.00143 1.88542 A15 1.95699 -0.00016 -0.00028 0.00189 0.00161 1.95859 A16 1.93275 -0.00013 0.00002 -0.00250 -0.00250 1.93025 A17 1.87523 -0.00004 0.00110 -0.00578 -0.00469 1.87055 A18 1.85209 0.00005 -0.00079 0.00477 0.00398 1.85608 A19 1.91677 0.00003 0.00023 -0.00103 -0.00082 1.91595 A20 1.95839 0.00009 -0.00016 0.00196 0.00180 1.96020 A21 1.92600 -0.00002 -0.00037 0.00240 0.00203 1.92803 A22 2.12403 0.00016 0.00009 -0.00011 -0.00004 2.12399 A23 2.05930 -0.00017 -0.00011 -0.00055 -0.00066 2.05864 A24 2.09957 0.00001 0.00005 0.00046 0.00051 2.10008 A25 2.03162 -0.00007 0.00012 0.00017 0.00024 2.03186 A26 2.11906 -0.00117 0.00101 -0.00476 -0.00376 2.11530 A27 1.86280 0.00030 0.00008 0.00618 0.00626 1.86906 A28 1.87908 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D137 -3.01474 0.00047 0.00419 0.02764 0.03184 -2.98291 D138 1.60397 -0.00003 -0.00206 -0.00026 -0.00232 1.60166 D139 -0.44547 0.00009 -0.00166 -0.00145 -0.00311 -0.44859 D140 -2.58333 -0.00006 -0.00207 -0.00161 -0.00367 -2.58700 D141 -0.42141 -0.00021 -0.00265 -0.00127 -0.00391 -0.42532 D142 -2.47086 -0.00010 -0.00224 -0.00246 -0.00470 -2.47556 D143 1.67447 -0.00025 -0.00265 -0.00261 -0.00526 1.66921 D144 -2.54865 -0.00005 -0.00169 -0.00305 -0.00474 -2.55339 D145 1.68509 0.00006 -0.00129 -0.00424 -0.00553 1.67955 D146 -0.45277 -0.00008 -0.00169 -0.00440 -0.00609 -0.45886 D147 -0.72833 -0.00001 0.00237 0.00021 0.00259 -0.72575 D148 -2.82383 -0.00031 0.00147 -0.00037 0.00112 -2.82272 D149 1.38297 -0.00020 0.00173 -0.00045 0.00128 1.38426 D150 -2.42631 -0.00019 -0.00278 0.00383 0.00105 -2.42526 D151 -0.29331 -0.00014 -0.00211 0.00205 -0.00005 -0.29337 D152 1.71257 -0.00036 -0.00249 0.00383 0.00134 1.71392 D153 1.06034 -0.00008 0.00179 -0.00797 -0.00619 1.05415 D154 -3.12351 -0.00017 0.00157 -0.00872 -0.00715 -3.13066 D155 -1.10696 0.00020 0.00224 -0.00738 -0.00515 -1.11211 D156 3.09938 -0.00005 0.00113 -0.00453 -0.00340 3.09598 D157 -1.08446 -0.00015 0.00091 -0.00528 -0.00436 -1.08883 D158 0.93208 0.00022 0.00158 -0.00394 -0.00236 0.92972 D159 -1.07950 0.00003 0.00198 -0.00715 -0.00517 -1.08467 D160 1.01985 -0.00006 0.00176 -0.00790 -0.00614 1.01371 D161 3.03639 0.00031 0.00242 -0.00656 -0.00414 3.03226 D162 1.11708 -0.00003 -0.00080 0.00107 0.00027 1.11734 D163 -3.06131 -0.00002 -0.00152 0.00356 0.00205 -3.05926 D164 -0.98548 -0.00012 -0.00083 -0.00015 -0.00098 -0.98646 D165 -2.62167 -0.00019 -0.00156 0.02170 0.02013 -2.60154 D166 -0.53859 0.00013 -0.00040 0.01612 0.01572 -0.52288 D167 1.54536 0.00008 -0.00016 0.01639 0.01622 1.56159 D168 1.55937 -0.00010 -0.00281 0.02787 0.02506 1.58443 D169 -2.64073 0.00022 -0.00165 0.02229 0.02064 -2.62010 D170 -0.55678 0.00017 -0.00141 0.02256 0.02115 -0.53563 D171 -0.48100 -0.00008 -0.00242 0.02439 0.02196 -0.45904 D172 1.60208 0.00024 -0.00126 0.01881 0.01755 1.61962 D173 -2.59715 0.00019 -0.00102 0.01908 0.01805 -2.57910 D174 1.36586 0.00010 -0.00412 0.03377 0.02964 1.39550 D175 -0.78490 0.00045 -0.00346 0.03346 0.03002 -0.75488 D176 -2.86045 0.00046 -0.00251 0.02963 0.02712 -2.83333 D177 2.69408 -0.00031 -0.00256 -0.00368 -0.00623 2.68785 D178 -1.50370 -0.00010 -0.00251 -0.00274 -0.00526 -1.50896 D179 0.61240 -0.00026 -0.00275 -0.00202 -0.00478 0.60762 D180 3.11407 0.00052 0.00637 0.01004 0.01640 3.13048 D181 0.03966 -0.00056 -0.00360 -0.02211 -0.02570 0.01396 D182 -1.06419 0.00000 -0.00011 0.00027 0.00016 -1.06402 D183 1.04228 -0.00002 -0.00008 -0.00008 -0.00016 1.04212 D184 3.12794 0.00002 -0.00016 0.00049 0.00033 3.12827 D185 -2.56013 -0.00032 -0.00043 -0.01113 -0.01157 -2.57169 D186 1.60654 -0.00010 -0.00038 -0.01025 -0.01063 1.59591 D187 -0.48222 -0.00016 -0.00005 -0.01214 -0.01219 -0.49441 D188 1.70004 -0.00006 0.00034 -0.00996 -0.00961 1.69042 D189 -0.41648 0.00016 0.00039 -0.00907 -0.00868 -0.42516 D190 -2.50524 0.00010 0.00072 -0.01096 -0.01023 -2.51548 D191 -0.50048 -0.00042 -0.00073 -0.01126 -0.01199 -0.51248 D192 -2.61700 -0.00020 -0.00069 -0.01037 -0.01106 -2.62806 D193 1.57742 -0.00025 -0.00036 -0.01226 -0.01261 1.56481 D194 -0.69386 -0.00010 -0.00072 0.01014 0.00942 -0.68444 D195 -2.74910 0.00019 -0.00014 0.01230 0.01216 -2.73694 D196 1.53625 0.00004 0.00010 0.01037 0.01047 1.54673 D197 2.45998 0.00059 0.00328 0.03010 0.03334 2.49332 D198 -0.68420 -0.00076 -0.00492 -0.03950 -0.04439 -0.72859 D199 -1.74964 0.00051 0.00312 0.02827 0.03136 -1.71828 D200 1.38937 -0.00084 -0.00508 -0.04132 -0.04637 1.34300 D201 0.22839 0.00075 0.00287 0.02944 0.03229 0.26067 D202 -2.91579 -0.00060 -0.00533 -0.04015 -0.04544 -2.96123 D203 1.60235 0.00008 -0.00037 -0.00527 -0.00564 1.59671 D204 -0.49426 0.00010 -0.00022 -0.00445 -0.00467 -0.49893 D205 -2.56643 -0.00003 -0.00050 -0.00435 -0.00485 -2.57127 D206 -0.45970 0.00005 -0.00022 -0.00660 -0.00682 -0.46652 D207 -2.55631 0.00006 -0.00007 -0.00578 -0.00585 -2.56217 D208 1.65471 -0.00007 -0.00036 -0.00568 -0.00603 1.64868 D209 -2.56412 -0.00003 0.00029 -0.00948 -0.00920 -2.57332 D210 1.62245 -0.00001 0.00043 -0.00866 -0.00823 1.61423 D211 -0.44971 -0.00014 0.00015 -0.00855 -0.00840 -0.45811 D212 1.17694 0.00007 0.00082 -0.00269 -0.00188 1.17506 D213 -0.90937 -0.00005 0.00077 -0.00363 -0.00286 -0.91224 D214 -2.94900 0.00013 0.00059 -0.00177 -0.00119 -2.95019 D215 0.56037 0.00009 -0.00294 0.01727 0.01433 0.57470 D216 2.69447 0.00014 -0.00242 0.01510 0.01268 2.70715 D217 -1.55424 0.00005 -0.00257 0.01594 0.01337 -1.54087 D218 -0.60366 0.00007 0.00004 0.00790 0.00794 -0.59571 D219 1.43209 0.00003 0.00025 0.00709 0.00734 1.43943 D220 -2.84112 0.00005 0.00006 0.00836 0.00843 -2.83269 D221 1.48410 0.00006 0.00000 0.00771 0.00771 1.49181 D222 -2.76334 0.00003 0.00020 0.00691 0.00710 -2.75623 D223 -0.75336 0.00004 0.00002 0.00817 0.00819 -0.74517 D224 -2.68381 -0.00007 -0.00002 0.00636 0.00634 -2.67747 D225 -0.64807 -0.00011 0.00019 0.00555 0.00574 -0.64233 D226 1.36191 -0.00009 0.00001 0.00682 0.00683 1.36873 D227 -3.00242 0.00012 -0.00138 0.00853 0.00715 -2.99527 D228 -0.87730 0.00011 -0.00154 0.01049 0.00895 -0.86835 D229 1.22859 -0.00003 -0.00167 0.00856 0.00689 1.23549 D230 -1.02271 -0.00015 0.00028 -0.00192 -0.00164 -1.02436 D231 1.06454 -0.00002 0.00008 -0.00037 -0.00030 1.06425 D232 -3.13267 -0.00008 0.00006 -0.00093 -0.00088 -3.13355 D233 -3.05393 -0.00010 0.00010 -0.00099 -0.00089 -3.05483 D234 -0.96667 0.00002 -0.00010 0.00056 0.00045 -0.96622 D235 1.11929 -0.00003 -0.00012 -0.00001 -0.00013 1.11917 D236 1.18853 -0.00020 -0.00003 -0.00174 -0.00177 1.18677 D237 -3.00739 -0.00008 -0.00023 -0.00019 -0.00042 -3.00782 D238 -0.92142 -0.00013 -0.00025 -0.00075 -0.00101 -0.92243 D239 1.10161 0.00002 -0.00195 0.00530 0.00335 1.10496 D240 -1.10565 -0.00010 -0.00177 0.00520 0.00343 -1.10222 D241 3.12244 -0.00010 -0.00202 0.00541 0.00339 3.12583 D242 -0.00757 -0.00051 -0.00446 -0.02778 -0.03227 -0.03984 D243 3.13658 0.00083 0.00363 0.04102 0.04469 -3.10192 Item Value Threshold Converged? Maximum Force 0.001558 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.253538 0.001800 NO RMS Displacement 0.056059 0.001200 NO Predicted change in Energy=-3.867429D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 08:59:47 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 -7.508998 -0.051228 0.912815 2 6 0 -5.954029 -0.037925 -0.877534 3 6 0 -6.681793 1.192828 -1.442439 4 6 0 -8.188968 1.004287 -1.230976 5 6 0 -8.469024 0.500663 0.156420 6 1 0 -6.494017 1.209992 -2.526016 7 1 0 -8.661782 1.985979 -1.372620 8 1 0 -9.459044 0.604702 0.587424 9 1 0 -6.311053 -0.925474 -1.415794 10 8 0 -6.215632 -0.221502 0.510807 11 8 0 -4.555251 -0.004697 -1.071557 12 8 0 -6.300821 2.396480 -0.816469 13 1 0 -5.412415 2.630111 -1.158054 14 8 0 -8.627913 0.083660 -2.244989 15 1 0 -9.499983 -0.251202 -1.982923 16 6 0 -7.785669 -0.509112 2.320959 17 8 0 -7.077826 -1.540684 2.823475 18 8 0 -8.630647 0.033737 2.996355 19 6 0 -6.457398 -2.544157 1.993978 20 1 0 -6.474956 -3.457137 2.592701 21 1 0 -7.025299 -2.708303 1.073881 22 1 0 -5.430608 -2.276477 1.743834 23 6 0 -2.391652 -0.451948 -0.190877 24 6 0 -0.942675 1.328074 -0.760701 25 6 0 -1.837934 2.175590 0.179769 26 6 0 -3.315777 1.912686 -0.135935 27 6 0 -3.668067 0.390941 -0.016431 28 1 0 -1.843167 -0.473186 0.755327 29 1 0 -1.611118 3.235063 -0.001265 30 1 0 -3.929576 2.484744 0.563597 31 1 0 -4.116592 0.180488 0.952208 32 1 0 -0.706195 1.878262 -1.677131 33 8 0 -1.573820 0.144522 -1.204614 34 8 0 0.247163 1.069196 -0.040932 35 8 0 -1.643433 1.858381 1.549495 36 1 0 -0.691564 1.694544 1.663668 37 8 0 -3.612324 2.413263 -1.445445 38 1 0 -3.589875 1.647670 -2.046793 39 6 0 -2.725865 -1.898135 -0.517762 40 8 0 -2.083622 -2.366448 -1.596595 41 8 0 -3.478484 -2.554245 0.171342 42 6 0 -2.355503 -3.743408 -1.917377 43 1 0 -1.756856 -3.957066 -2.802525 44 1 0 -2.067497 -4.393169 -1.087466 45 1 0 -3.418938 -3.880849 -2.127933 46 6 0 2.634254 0.981727 -0.336144 47 6 0 3.586496 -1.024452 0.480163 48 6 0 2.667501 -1.723699 -0.561666 49 6 0 1.251624 -1.133731 -0.467569 50 6 0 1.275446 0.400764 -0.770042 51 1 0 3.345076 0.827689 -1.156602 52 1 0 2.616780 -2.788388 -0.297834 53 1 0 0.606541 -1.633512 -1.191410 54 1 0 1.143025 0.570484 -1.841981 55 1 0 3.594802 -1.571560 1.426807 56 8 0 3.102918 0.278749 0.827270 57 8 0 4.879750 -0.937635 -0.053750 58 8 0 3.129039 -1.550057 -1.886294 59 1 0 3.993751 -1.996513 -1.944889 60 8 0 0.696851 -1.418235 0.810645 61 1 0 1.066217 -0.773571 1.436464 62 6 0 2.563038 2.481481 -0.096393 63 8 0 3.153706 2.861907 1.048990 64 8 0 2.043885 3.235672 -0.888311 65 6 0 3.123437 4.280619 1.311993 66 1 0 3.646861 4.824858 0.522625 67 1 0 2.090831 4.632392 1.366413 68 1 0 3.625585 4.407018 2.270595 69 6 0 7.177669 -1.698988 -0.012948 70 6 0 7.484464 0.611503 -0.653415 71 6 0 6.803772 1.179318 0.610169 72 6 0 6.397104 0.060101 1.586275 73 6 0 5.974725 -1.203561 0.825413 74 1 0 7.742481 -2.414992 0.595185 75 1 0 5.904662 1.729462 0.299825 76 1 0 7.290461 -0.193748 2.168283 77 1 0 5.681703 -1.984218 1.536313 78 1 0 6.736417 0.427741 -1.433271 79 8 0 8.113153 -0.663642 -0.327464 80 8 0 8.443786 1.445177 -1.170798 81 1 0 8.849277 1.908676 -0.413902 82 8 0 7.729971 2.066437 1.226266 83 1 0 7.359986 2.320500 2.087000 84 8 0 5.440076 0.516256 2.523054 85 1 0 4.629483 0.766921 2.034347 86 6 0 6.755631 -2.442923 -1.302058 87 8 0 7.560516 -2.193127 -2.341452 88 8 0 5.845051 -3.239279 -1.351969 89 1 0 8.230478 -1.543622 -2.030069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1350897 0.0222983 0.0211584 Leave Link 202 at Sat Mar 29 08:59:47 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7759.7427543811 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 08:59:47 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 682 695 706 711 718 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 08:59:51 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 08:59:51 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.004923 0.001347 -0.001121 Rot= 1.000000 0.000777 0.000011 0.000144 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= -2856.86147980727 Leave Link 401 at Sat Mar 29 08:59:58 2014, MaxMem= 1048576000 cpu: 52.5 (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= -2856.95621405314 DIIS: error= 1.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95621405314 IErMin= 1 ErrMin= 1.13D-03 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-03 BMatP= 6.36D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-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=1.73D-04 MaxDP=9.03D-03 OVMax= 1.18D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.73D-04 CP: 1.00D+00 E= -2856.96800755491 Delta-E= -0.011793501779 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96800755491 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 6.36D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.561D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=2.58D-03 DE=-1.18D-02 OVMax= 3.12D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.04D-05 CP: 1.00D+00 1.07D+00 E= -2856.96800628176 Delta-E= 0.000001273151 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96800755491 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 4.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-04 BMatP= 1.27D-04 IDIUse=3 WtCom= 3.19D-01 WtEn= 6.81D-01 Coeff-Com: -0.479D-01 0.646D+00 0.402D+00 Coeff-En: 0.000D+00 0.503D+00 0.497D+00 Coeff: -0.153D-01 0.548D+00 0.467D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=2.43D-03 DE= 1.27D-06 OVMax= 2.65D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 1.08D+00 3.73D-01 E= -2856.96815623068 Delta-E= -0.000149948917 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96815623068 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-05 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: -0.168D-01 0.187D+00 0.302D+00 0.528D+00 Coeff-En: 0.000D+00 0.000D+00 0.160D+00 0.840D+00 Coeff: -0.167D-01 0.186D+00 0.302D+00 0.528D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=1.05D-03 DE=-1.50D-04 OVMax= 1.13D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.80D-06 CP: 1.00D+00 1.08D+00 5.16D-01 6.64D-01 E= -2856.96818235657 Delta-E= -0.000026125888 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96818235657 IErMin= 5 ErrMin= 5.56D-05 ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 3.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-02 0.510D-01 0.153D+00 0.349D+00 0.452D+00 Coeff: -0.568D-02 0.510D-01 0.153D+00 0.349D+00 0.452D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.10D-04 DE=-2.61D-05 OVMax= 3.01D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96792974814 Delta-E= 0.000252608432 Rises=F Damp=F DIIS: error= 8.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96792974814 IErMin= 1 ErrMin= 8.42D-05 ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-06 BMatP= 6.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.10D-04 DE= 2.53D-04 OVMax= 2.52D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -2856.96793555325 Delta-E= -0.000005805108 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96793555325 IErMin= 2 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 6.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-01 0.926D+00 Coeff: 0.740D-01 0.926D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=1.66D-04 DE=-5.81D-06 OVMax= 2.36D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.01D+00 E= -2856.96793478550 Delta-E= 0.000000767748 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96793555325 IErMin= 2 ErrMin= 1.45D-05 ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-02 0.656D+00 0.351D+00 Coeff: -0.657D-02 0.656D+00 0.351D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.20D-04 DE= 7.68D-07 OVMax= 1.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 1.01D+00 3.54D-01 E= -2856.96793585809 Delta-E= -0.000001072591 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96793585809 IErMin= 4 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02 0.377D+00 0.211D+00 0.418D+00 Coeff: -0.526D-02 0.377D+00 0.211D+00 0.418D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.20D-05 DE=-1.07D-06 OVMax= 1.46D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.75D-08 CP: 1.00D+00 1.01D+00 3.64D-01 6.53D-01 E= -2856.96793586906 Delta-E= -0.000000010974 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96793586906 IErMin= 5 ErrMin= 5.12D-07 ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-10 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02 0.116D+00 0.669D-01 0.217D+00 0.602D+00 Coeff: -0.187D-02 0.116D+00 0.669D-01 0.217D+00 0.602D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=2.13D-06 DE=-1.10D-08 OVMax= 3.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 1.00D+00 1.01D+00 3.66D-01 6.84D-01 7.77D-01 E= -2856.96793586968 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96793586968 IErMin= 6 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 7.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-03 0.192D-01 0.115D-01 0.684D-01 0.328D+00 0.573D+00 Coeff: -0.408D-03 0.192D-01 0.115D-01 0.684D-01 0.328D+00 0.573D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.33D-06 DE=-6.20D-10 OVMax= 1.59D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.01D+00 3.65D-01 6.91D-01 8.28D-01 CP: 7.60D-01 E= -2856.96793586957 Delta-E= 0.000000000116 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96793586968 IErMin= 7 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-05-0.392D-02-0.196D-02 0.130D-01 0.124D+00 0.368D+00 Coeff-Com: 0.500D+00 Coeff: -0.244D-05-0.392D-02-0.196D-02 0.130D-01 0.124D+00 0.368D+00 Coeff: 0.500D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=6.99D-07 DE= 1.16D-10 OVMax= 8.76D-07 SCF Done: E(RB3LYP) = -2856.96793587 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0086 KE= 2.832477515448D+03 PE=-2.221186209591D+04 EE= 8.762673890215D+03 Leave Link 502 at Sat Mar 29 09:05:34 2014, MaxMem= 1048576000 cpu: 2677.1 (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 09:05:35 2014, MaxMem= 1048576000 cpu: 6.1 (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 09:05:35 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 09:07:23 2014, MaxMem= 1048576000 cpu: 865.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.70192432D+00-1.42079279D-01-1.20656503D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061433 0.000423929 0.000790241 2 6 -0.000354232 -0.000103285 0.000318851 3 6 0.000046662 0.000142513 0.000119642 4 6 -0.000432841 -0.000334109 -0.000294569 5 6 0.000019838 0.000188159 0.000204680 6 1 0.000116817 0.000124705 -0.000083720 7 1 -0.000254769 -0.000130883 -0.000061885 8 1 0.000112507 0.000153072 0.000126810 9 1 -0.000019784 0.000083335 0.000032121 10 8 -0.000502970 0.000442192 -0.000543436 11 8 0.000411438 0.000000286 -0.001152755 12 8 -0.000616238 -0.000257333 0.000222357 13 1 0.000033183 -0.000280735 0.000001738 14 8 0.000288555 0.000395918 -0.000014544 15 1 0.000164522 0.000046995 0.000109690 16 6 -0.001723088 -0.001719908 -0.001768070 17 8 -0.000185197 0.000016993 0.000854845 18 8 0.000911334 0.000538455 0.000696892 19 6 0.000859822 0.000301630 -0.000007267 20 1 -0.000047973 0.000082592 0.000248467 21 1 -0.000344192 0.000074860 -0.000078087 22 1 -0.000133243 -0.000214950 0.000100575 23 6 0.000494927 0.001936434 -0.000080711 24 6 -0.000979052 0.000382218 0.000161710 25 6 0.001285981 0.000591566 0.000045657 26 6 0.000040556 -0.000241356 -0.000314907 27 6 0.000186412 -0.000354334 0.000920052 28 1 0.000117639 -0.000078804 0.000541634 29 1 -0.000862733 0.000274999 -0.000972158 30 1 -0.000046573 -0.000244560 0.000260328 31 1 0.000496260 0.000290940 -0.000315937 32 1 0.000135662 -0.000002569 0.000312503 33 8 0.000206633 -0.000381862 0.000712745 34 8 -0.000388290 -0.000240010 -0.000622642 35 8 -0.000554465 -0.001494772 0.000849932 36 1 -0.000731838 0.000194566 -0.000946404 37 8 0.001668702 0.000291670 -0.000337234 38 1 -0.000363537 -0.000030792 0.000235060 39 6 0.000721376 -0.000011773 -0.000888259 40 8 -0.000586006 -0.000140189 0.000865307 41 8 0.000221315 -0.000465298 0.000016046 42 6 -0.000040254 0.000012811 -0.000201641 43 1 0.000039748 -0.000092602 -0.000066783 44 1 0.000082927 -0.000025904 0.000069455 45 1 -0.000063329 -0.000023004 0.000005934 46 6 0.000678769 0.000001221 0.000055660 47 6 -0.001112867 -0.000204193 0.000337150 48 6 -0.000024431 -0.000071817 0.000174713 49 6 -0.000147146 0.000071908 -0.000817336 50 6 0.000232848 -0.001191461 0.000139892 51 1 0.000084493 -0.000206350 0.000061223 52 1 0.000036377 -0.000050595 -0.000050150 53 1 -0.000344974 0.000475733 -0.000156606 54 1 -0.000011943 0.000214718 0.000024595 55 1 -0.000022692 0.000093813 -0.000001695 56 8 0.000668407 -0.000119275 -0.000361753 57 8 0.000548092 -0.000168633 -0.000524528 58 8 -0.000013904 -0.000104164 -0.000197325 59 1 -0.000341965 0.000090048 0.000168345 60 8 0.000909784 -0.000185404 0.000505275 61 1 -0.000551899 0.000054284 -0.000204547 62 6 -0.001978216 0.000307681 0.000762832 63 8 0.000651918 0.000237200 -0.000410588 64 8 0.001343117 0.000026138 -0.000129643 65 6 -0.000044979 -0.000165290 -0.000025789 66 1 0.000059687 0.000073864 -0.000080204 67 1 -0.000105152 0.000023035 -0.000007053 68 1 0.000054410 0.000046158 0.000068184 69 6 -0.001624742 0.001882291 -0.000453451 70 6 -0.000137536 -0.000241858 -0.000032432 71 6 0.000082112 -0.000105942 0.000074743 72 6 -0.000022713 -0.000034630 -0.000071016 73 6 0.000477353 0.000165220 0.000303118 74 1 -0.000051084 -0.000282344 -0.000439012 75 1 -0.000133279 0.000145274 -0.000070057 76 1 0.000011803 0.000041831 0.000108982 77 1 0.000090297 -0.000033258 0.000109103 78 1 -0.000059260 -0.000143445 -0.000077449 79 8 0.000124315 0.000220167 0.000210455 80 8 0.000052436 -0.000126082 0.000195529 81 1 0.000158328 0.000066425 -0.000028663 82 8 0.000017709 0.000022781 -0.000042961 83 1 -0.000030755 -0.000042702 0.000004284 84 8 -0.000083041 0.000090136 -0.000068761 85 1 0.000050157 0.000130464 0.000171704 86 6 0.004341416 -0.005005557 0.001965585 87 8 -0.000955375 0.001189101 -0.000553975 88 8 -0.001896126 0.002305458 -0.000576155 89 1 -0.000350527 0.000386246 -0.000132489 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005557 RMS 0.000676982 Leave Link 716 at Sat Mar 29 09:07:23 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002234236 RMS 0.000400096 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 = .40010D-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= -6.33D-05 DEPred=-3.87D-04 R= 1.64D-01 Trust test= 1.64D-01 RLast= 2.33D-01 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00216 0.00263 0.00321 0.00432 0.00475 Eigenvalues --- 0.00500 0.00516 0.00521 0.00548 0.00575 Eigenvalues --- 0.00667 0.00871 0.01026 0.01047 0.01085 Eigenvalues --- 0.01124 0.01273 0.01291 0.01294 0.01369 Eigenvalues --- 0.01374 0.01386 0.01443 0.01457 0.01472 Eigenvalues --- 0.01484 0.01503 0.01514 0.01519 0.01574 Eigenvalues --- 0.01598 0.01654 0.01708 0.01884 0.02075 Eigenvalues --- 0.02149 0.02180 0.02209 0.02248 0.02362 Eigenvalues --- 0.02473 0.02838 0.03055 0.03118 0.03187 Eigenvalues --- 0.03636 0.03740 0.03836 0.04307 0.04367 Eigenvalues --- 0.04479 0.04500 0.04637 0.04716 0.04730 Eigenvalues --- 0.04770 0.04798 0.04833 0.04852 0.04884 Eigenvalues --- 0.04910 0.04972 0.05085 0.05134 0.05229 Eigenvalues --- 0.05256 0.05452 0.05528 0.05652 0.05682 Eigenvalues --- 0.05827 0.05909 0.05970 0.06092 0.06146 Eigenvalues --- 0.06405 0.06549 0.06627 0.06685 0.06729 Eigenvalues --- 0.06790 0.06820 0.06890 0.07012 0.07075 Eigenvalues --- 0.07134 0.07391 0.07433 0.07584 0.07708 Eigenvalues --- 0.08211 0.08283 0.08483 0.08709 0.09195 Eigenvalues --- 0.09442 0.09695 0.10075 0.10232 0.10246 Eigenvalues --- 0.10314 0.10682 0.10691 0.10693 0.10742 Eigenvalues --- 0.11400 0.11543 0.12162 0.12294 0.12562 Eigenvalues --- 0.13175 0.15350 0.15542 0.15699 0.15823 Eigenvalues --- 0.15864 0.15959 0.15986 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16023 0.16050 Eigenvalues --- 0.16116 0.16166 0.16223 0.16400 0.16545 Eigenvalues --- 0.16852 0.17257 0.17451 0.17586 0.18168 Eigenvalues --- 0.18913 0.19185 0.19594 0.19651 0.20085 Eigenvalues --- 0.20242 0.20291 0.20786 0.20988 0.21496 Eigenvalues --- 0.21849 0.22666 0.23615 0.23900 0.24466 Eigenvalues --- 0.24885 0.24942 0.24988 0.24994 0.24997 Eigenvalues --- 0.25000 0.25049 0.25158 0.25355 0.25615 Eigenvalues --- 0.26021 0.26190 0.26300 0.26589 0.26921 Eigenvalues --- 0.27197 0.27324 0.27420 0.27594 0.27761 Eigenvalues --- 0.27818 0.27962 0.28430 0.28578 0.29390 Eigenvalues --- 0.30138 0.30332 0.30410 0.30457 0.30491 Eigenvalues --- 0.30598 0.30613 0.30632 0.30701 0.30760 Eigenvalues --- 0.30823 0.30863 0.30878 0.30908 0.30985 Eigenvalues --- 0.31114 0.31158 0.31200 0.31385 0.31575 Eigenvalues --- 0.31620 0.31706 0.31791 0.31838 0.31886 Eigenvalues --- 0.31934 0.31939 0.31949 0.32032 0.32339 Eigenvalues --- 0.32876 0.33537 0.33728 0.36823 0.37757 Eigenvalues --- 0.38713 0.38920 0.39942 0.40534 0.40706 Eigenvalues --- 0.40834 0.40961 0.41076 0.41101 0.41471 Eigenvalues --- 0.41561 0.41950 0.42372 0.42742 0.42940 Eigenvalues --- 0.43068 0.43345 0.43535 0.43593 0.44035 Eigenvalues --- 0.44531 0.45125 0.46662 0.47297 0.49620 Eigenvalues --- 0.50022 0.51818 0.52503 0.52757 0.53043 Eigenvalues --- 0.53286 0.53404 0.53434 0.53700 0.53763 Eigenvalues --- 0.53867 0.54126 0.54144 0.54478 0.54652 Eigenvalues --- 0.61629 0.62490 0.87448 0.89942 0.90165 Eigenvalues --- 0.90459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.95360408D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 3.45D-04 SmlDif= 1.00D-05 RMS Error= 0.1213728047D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.56366 0.53660 -0.10025 Iteration 1 RMS(Cart)= 0.06257652 RMS(Int)= 0.00046713 Iteration 2 RMS(Cart)= 0.00150610 RMS(Int)= 0.00003683 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00003683 ITry= 1 IFail=0 DXMaxC= 2.79D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53418 -0.00013 0.00014 -0.00030 -0.00016 2.53402 R2 2.57960 0.00074 -0.00004 0.00072 0.00067 2.58027 R3 2.84658 0.00043 -0.00024 0.00107 0.00083 2.84741 R4 2.90521 0.00023 -0.00005 -0.00022 -0.00026 2.90495 R5 2.07434 -0.00008 0.00086 -0.00133 -0.00047 2.07387 R6 2.69220 0.00053 0.00082 -0.00150 -0.00068 2.69152 R7 2.66935 0.00223 0.00023 0.00130 0.00153 2.67089 R8 2.89803 0.00021 -0.00006 0.00048 0.00042 2.89845 R9 2.07844 0.00010 0.00065 -0.00077 -0.00012 2.07832 R10 2.66294 -0.00051 -0.00015 -0.00002 -0.00017 2.66277 R11 2.83896 0.00015 -0.00009 -0.00003 -0.00012 2.83884 R12 2.07641 0.00000 0.00063 -0.00077 -0.00014 2.07626 R13 2.71782 -0.00049 0.00022 -0.00132 -0.00110 2.71672 R14 2.04992 -0.00004 0.00037 -0.00063 -0.00025 2.04967 R15 2.71024 0.00122 0.00012 0.00126 0.00137 2.71161 R16 1.85206 -0.00004 -0.00030 0.00031 0.00001 1.85206 R17 1.83344 -0.00014 -0.00012 0.00011 -0.00002 1.83342 R18 2.54777 0.00030 0.00107 -0.00230 -0.00122 2.54655 R19 2.28714 -0.00001 0.00039 -0.00041 -0.00002 2.28712 R20 2.72537 -0.00016 -0.00027 0.00061 0.00034 2.72571 R21 2.06345 0.00007 0.00090 -0.00148 -0.00059 2.06286 R22 2.06667 0.00024 0.00040 -0.00031 0.00008 2.06675 R23 2.06017 -0.00020 0.00068 -0.00136 -0.00068 2.05949 R24 2.90927 0.00046 -0.00008 0.00031 0.00023 2.90950 R25 2.06715 0.00053 0.00144 -0.00244 -0.00099 2.06615 R26 2.70719 -0.00057 0.00037 -0.00134 -0.00097 2.70622 R27 2.87214 0.00067 0.00056 -0.00119 -0.00063 2.87151 R28 2.93015 -0.00065 0.00062 -0.00223 -0.00160 2.92854 R29 2.06877 -0.00023 0.00040 -0.00010 0.00029 2.06907 R30 2.66993 -0.00082 0.00076 -0.00319 -0.00243 2.66750 R31 2.67301 -0.00008 0.00053 -0.00077 -0.00025 2.67276 R32 2.89863 -0.00108 0.00020 -0.00193 -0.00172 2.89690 R33 2.07586 0.00025 0.00133 -0.00204 -0.00071 2.07516 R34 2.68221 0.00003 -0.00023 0.00041 0.00019 2.68240 R35 2.96036 0.00001 -0.00179 0.00437 0.00258 2.96294 R36 2.06434 0.00007 0.00112 -0.00163 -0.00051 2.06383 R37 2.70787 -0.00009 0.00007 -0.00081 -0.00074 2.70713 R38 2.05601 -0.00054 0.00037 -0.00084 -0.00047 2.05554 R39 2.69627 0.00052 0.00097 -0.00209 -0.00112 2.69515 R40 1.83793 -0.00086 0.00060 -0.00200 -0.00141 1.83652 R41 1.84019 -0.00013 -0.00057 0.00133 0.00076 1.84094 R42 2.53229 -0.00070 0.00085 -0.00209 -0.00124 2.53105 R43 2.29256 0.00012 0.00032 -0.00022 0.00010 2.29266 R44 2.72071 0.00016 0.00041 -0.00105 -0.00064 2.72007 R45 2.05929 0.00010 0.00070 -0.00099 -0.00029 2.05900 R46 2.06481 0.00008 0.00057 -0.00079 -0.00022 2.06459 R47 2.06501 0.00006 0.00054 -0.00075 -0.00022 2.06480 R48 2.91051 0.00095 0.00079 -0.00177 -0.00099 2.90953 R49 2.07194 0.00004 0.00086 -0.00140 -0.00054 2.07140 R50 2.71711 -0.00012 -0.00049 0.00087 0.00039 2.71750 R51 2.87326 0.00057 -0.00015 0.00060 0.00045 2.87372 R52 2.93906 0.00018 0.00081 -0.00145 -0.00063 2.93843 R53 2.06623 -0.00005 0.00070 -0.00105 -0.00034 2.06589 R54 2.70743 -0.00054 0.00100 -0.00296 -0.00196 2.70548 R55 2.64906 0.00056 0.00008 0.00055 0.00063 2.64969 R56 2.90405 -0.00021 0.00003 -0.00001 0.00003 2.90408 R57 2.07504 0.00003 0.00070 -0.00100 -0.00030 2.07474 R58 2.67101 -0.00009 -0.00098 0.00230 0.00132 2.67233 R59 2.95592 -0.00045 -0.00236 0.00607 0.00371 2.95962 R60 2.06133 0.00009 0.00082 -0.00124 -0.00042 2.06091 R61 2.68750 0.00015 0.00105 -0.00300 -0.00195 2.68555 R62 2.06611 0.00001 0.00041 -0.00018 0.00023 2.06635 R63 2.70080 0.00030 0.00035 -0.00046 -0.00011 2.70069 R64 1.84234 -0.00036 -0.00026 0.00022 -0.00004 1.84231 R65 1.83573 -0.00031 0.00002 -0.00032 -0.00030 1.83543 R66 2.53921 -0.00003 -0.00041 0.00136 0.00095 2.54016 R67 2.28763 -0.00048 0.00058 -0.00120 -0.00062 2.28701 R68 2.72726 -0.00003 0.00012 -0.00051 -0.00040 2.72686 R69 2.06428 0.00012 0.00058 -0.00079 -0.00021 2.06407 R70 2.06403 0.00011 0.00060 -0.00083 -0.00023 2.06380 R71 2.05889 0.00010 0.00073 -0.00106 -0.00033 2.05856 R72 2.92473 -0.00044 -0.00015 -0.00029 -0.00044 2.92428 R73 2.07138 -0.00009 0.00081 -0.00138 -0.00057 2.07081 R74 2.70303 -0.00009 -0.00065 0.00117 0.00052 2.70355 R75 2.92350 -0.00035 -0.00102 0.00137 0.00035 2.92385 R76 2.91680 0.00000 0.00005 -0.00036 -0.00031 2.91648 R77 2.07140 0.00012 0.00088 -0.00129 -0.00041 2.07099 R78 2.75634 -0.00036 -0.00004 -0.00046 -0.00050 2.75583 R79 2.59312 0.00005 0.00004 0.00021 0.00025 2.59338 R80 2.90969 -0.00003 -0.00017 0.00043 0.00026 2.90995 R81 2.07644 0.00020 0.00078 -0.00105 -0.00026 2.07617 R82 2.68873 -0.00004 -0.00029 0.00049 0.00020 2.68893 R83 2.89946 0.00020 0.00043 -0.00079 -0.00036 2.89909 R84 2.07118 0.00006 0.00075 -0.00099 -0.00024 2.07094 R85 2.67350 0.00016 -0.00020 0.00041 0.00020 2.67371 R86 2.07066 0.00007 0.00077 -0.00116 -0.00039 2.07027 R87 1.84396 0.00008 -0.00003 0.00003 0.00000 1.84396 R88 1.83440 0.00001 -0.00006 0.00006 0.00001 1.83440 R89 1.85032 -0.00009 -0.00027 0.00050 0.00023 1.85055 R90 2.52869 0.00005 0.00073 -0.00129 -0.00055 2.52814 R91 2.28792 -0.00007 0.00044 -0.00062 -0.00018 2.28774 R92 1.85892 -0.00002 -0.00002 0.00000 -0.00002 1.85891 A1 2.16943 -0.00044 -0.00048 0.00064 0.00015 2.16958 A2 2.11868 -0.00057 0.00020 -0.00130 -0.00111 2.11757 A3 1.99479 0.00100 0.00028 0.00062 0.00090 1.99569 A4 1.88930 0.00013 0.00053 -0.00213 -0.00161 1.88770 A5 1.95446 -0.00075 -0.00083 0.00149 0.00066 1.95512 A6 1.98172 0.00032 -0.00063 0.00173 0.00110 1.98283 A7 1.89014 -0.00006 0.00044 -0.00110 -0.00066 1.88948 A8 1.84808 -0.00050 0.00093 -0.00243 -0.00151 1.84657 A9 1.89518 0.00084 -0.00028 0.00204 0.00176 1.89693 A10 1.89246 0.00045 0.00034 -0.00056 -0.00023 1.89223 A11 1.86887 -0.00014 0.00043 -0.00077 -0.00033 1.86854 A12 1.97425 -0.00011 -0.00083 0.00192 0.00109 1.97534 A13 1.88132 -0.00006 0.00029 -0.00033 -0.00003 1.88129 A14 1.88542 -0.00032 0.00041 -0.00098 -0.00057 1.88485 A15 1.95859 0.00020 -0.00058 0.00060 0.00002 1.95861 A16 1.93025 0.00001 0.00108 -0.00281 -0.00173 1.92853 A17 1.87055 0.00023 0.00157 -0.00286 -0.00128 1.86926 A18 1.85608 -0.00036 -0.00140 0.00261 0.00121 1.85729 A19 1.91595 -0.00024 0.00026 -0.00085 -0.00059 1.91536 A20 1.96020 0.00041 -0.00072 0.00260 0.00188 1.96208 A21 1.92803 -0.00006 -0.00073 0.00112 0.00039 1.92842 A22 2.12399 0.00014 -0.00002 -0.00003 -0.00006 2.12393 A23 2.05864 -0.00015 0.00034 -0.00071 -0.00037 2.05827 A24 2.10008 0.00001 -0.00024 0.00053 0.00029 2.10037 A25 2.03186 0.00070 -0.00016 0.00149 0.00133 2.03319 A26 2.11530 0.00123 0.00121 -0.00153 -0.00032 2.11498 A27 1.86906 -0.00042 -0.00277 0.00398 0.00121 1.87027 A28 1.88054 -0.00022 -0.00055 0.00071 0.00016 1.88071 A29 2.07667 0.00160 0.00060 0.00156 0.00216 2.07883 A30 2.11012 -0.00036 0.00103 -0.00305 -0.00202 2.10809 A31 2.09639 -0.00123 -0.00166 0.00150 -0.00017 2.09622 A32 2.14582 0.00070 -0.00019 0.00167 0.00148 2.14730 A33 1.83328 -0.00041 0.00016 -0.00152 -0.00136 1.83192 A34 1.94436 -0.00034 0.00018 -0.00112 -0.00093 1.94343 A35 1.94583 0.00036 -0.00055 0.00209 0.00154 1.94737 A36 1.90442 0.00018 0.00020 -0.00009 0.00010 1.90452 A37 1.92437 -0.00001 -0.00002 0.00008 0.00006 1.92442 A38 1.91016 0.00020 0.00005 0.00046 0.00051 1.91067 A39 1.90534 -0.00008 -0.00142 0.00303 0.00161 1.90694 A40 1.90238 0.00048 0.00021 -0.00045 -0.00025 1.90213 A41 1.94230 0.00033 0.00175 -0.00255 -0.00079 1.94151 A42 1.91127 0.00008 -0.00025 0.00029 0.00004 1.91131 A43 1.85232 -0.00016 -0.00097 0.00252 0.00155 1.85387 A44 1.94929 -0.00066 0.00057 -0.00261 -0.00203 1.94725 A45 1.93667 0.00002 0.00127 -0.00254 -0.00127 1.93540 A46 1.97199 -0.00021 -0.00113 0.00206 0.00093 1.97292 A47 1.85154 0.00085 0.00010 0.00039 0.00048 1.85203 A48 1.82811 0.00041 0.00113 -0.00121 -0.00008 1.82802 A49 1.91372 -0.00007 -0.00139 0.00308 0.00169 1.91541 A50 1.96311 -0.00104 0.00002 -0.00176 -0.00174 1.96137 A51 1.91533 0.00056 -0.00109 0.00206 0.00096 1.91630 A52 1.88388 -0.00004 0.00124 -0.00217 -0.00093 1.88295 A53 1.96497 -0.00026 -0.00059 -0.00016 -0.00075 1.96422 A54 1.90744 -0.00044 -0.00302 0.00698 0.00396 1.91140 A55 1.86747 -0.00075 -0.00070 -0.00243 -0.00313 1.86435 A56 1.92441 0.00093 0.00400 -0.00391 0.00009 1.92450 A57 1.94707 -0.00006 -0.00029 -0.00099 -0.00129 1.94578 A58 1.89631 0.00007 0.00060 -0.00160 -0.00100 1.89531 A59 1.90456 -0.00086 -0.00102 0.00129 0.00027 1.90484 A60 1.91079 -0.00037 0.00000 -0.00076 -0.00075 1.91004 A61 1.94176 0.00091 0.00214 -0.00329 -0.00115 1.94061 A62 1.86083 0.00032 -0.00151 0.00567 0.00415 1.86498 A63 1.85301 0.00079 0.00240 -0.00289 -0.00049 1.85252 A64 1.92939 0.00007 0.00103 -0.00312 -0.00208 1.92731 A65 1.92475 -0.00025 0.00123 -0.00211 -0.00088 1.92387 A66 1.91426 -0.00082 -0.00199 0.00284 0.00084 1.91510 A67 1.91428 0.00001 -0.00180 0.00376 0.00197 1.91625 A68 1.92679 0.00021 -0.00082 0.00145 0.00064 1.92743 A69 1.96218 -0.00034 -0.00196 0.00354 0.00157 1.96376 A70 2.01744 0.00057 0.00204 -0.00445 -0.00241 2.01503 A71 1.85985 -0.00155 -0.00320 0.00388 0.00068 1.86053 A72 1.85972 -0.00022 -0.00002 -0.00107 -0.00109 1.85863 A73 1.98264 0.00042 0.00001 0.00058 0.00060 1.98324 A74 2.12805 0.00023 0.00119 -0.00183 -0.00063 2.12742 A75 2.17199 -0.00066 -0.00143 0.00128 -0.00014 2.17185 A76 2.00767 0.00033 0.00057 -0.00065 -0.00009 2.00759 A77 1.83874 0.00011 -0.00041 0.00088 0.00047 1.83921 A78 1.92808 -0.00009 -0.00026 0.00031 0.00006 1.92814 A79 1.92516 0.00003 -0.00047 0.00109 0.00062 1.92578 A80 1.93430 -0.00005 0.00041 -0.00097 -0.00056 1.93374 A81 1.93205 -0.00002 0.00036 -0.00069 -0.00034 1.93171 A82 1.90505 0.00002 0.00033 -0.00056 -0.00022 1.90483 A83 1.88405 -0.00006 -0.00118 0.00244 0.00125 1.88531 A84 1.90827 -0.00040 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1.90508 A103 1.91520 -0.00034 -0.00107 0.00068 -0.00037 1.91484 A104 1.90727 -0.00026 -0.00052 0.00075 0.00025 1.90752 A105 1.95626 0.00010 0.00082 -0.00166 -0.00084 1.95542 A106 1.84841 0.00012 -0.00109 0.00269 0.00159 1.85001 A107 1.89141 0.00041 0.00092 -0.00229 -0.00136 1.89005 A108 1.92815 -0.00050 0.00054 -0.00049 0.00007 1.92821 A109 1.91877 0.00006 -0.00113 0.00256 0.00141 1.92019 A110 1.90604 0.00009 -0.00004 -0.00027 -0.00035 1.90569 A111 1.90129 0.00002 -0.00022 -0.00010 -0.00030 1.90099 A112 1.91774 -0.00008 -0.00006 0.00053 0.00048 1.91822 A113 1.93767 0.00020 0.00056 -0.00234 -0.00179 1.93588 A114 2.04991 -0.00020 0.00015 -0.00146 -0.00131 2.04860 A115 1.86470 -0.00029 -0.00077 0.00056 -0.00021 1.86449 A116 1.87333 0.00021 -0.00062 0.00236 0.00174 1.87506 A117 1.97478 0.00014 0.00044 -0.00135 -0.00088 1.97390 A118 2.13112 0.00020 -0.00048 0.00089 0.00043 2.13155 A119 2.17701 -0.00036 -0.00089 0.00035 -0.00052 2.17649 A120 2.00914 -0.00014 0.00046 -0.00112 -0.00066 2.00848 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0.00375 -2.51173 D191 -0.51248 0.00016 0.00555 -0.00219 0.00336 -0.50912 D192 -2.62806 -0.00006 0.00512 -0.00198 0.00314 -2.62492 D193 1.56481 -0.00007 0.00566 -0.00341 0.00224 1.56705 D194 -0.68444 0.00001 -0.00381 0.00144 -0.00237 -0.68680 D195 -2.73694 -0.00028 -0.00525 0.00280 -0.00244 -2.73939 D196 1.54673 -0.00021 -0.00461 0.00259 -0.00202 1.54470 D197 2.49332 -0.00127 -0.01595 -0.02425 -0.04019 2.45314 D198 -0.72859 0.00137 0.02147 0.01671 0.03816 -0.69042 D199 -1.71828 -0.00128 -0.01502 -0.02646 -0.04146 -1.75974 D200 1.34300 0.00136 0.02240 0.01449 0.03689 1.37988 D201 0.26067 -0.00135 -0.01531 -0.02602 -0.04132 0.21936 D202 -2.96123 0.00129 0.02210 0.01494 0.03703 -2.92420 D203 1.59671 0.00000 0.00262 -0.00036 0.00226 1.59897 D204 -0.49893 -0.00004 0.00213 -0.00017 0.00196 -0.49697 D205 -2.57127 -0.00003 0.00233 0.00004 0.00237 -2.56891 D206 -0.46652 -0.00001 0.00307 -0.00152 0.00155 -0.46497 D207 -2.56217 -0.00004 0.00258 -0.00133 0.00125 -2.56091 D208 1.64868 -0.00004 0.00278 -0.00112 0.00166 1.65034 D209 -2.57332 0.00012 0.00389 -0.00267 0.00122 -2.57210 D210 1.61423 0.00008 0.00340 -0.00248 0.00092 1.61515 D211 -0.45811 0.00009 0.00360 -0.00227 0.00133 -0.45678 D212 1.17506 -0.00005 0.00047 -0.00192 -0.00144 1.17362 D213 -0.91224 -0.00007 0.00092 -0.00316 -0.00224 -0.91447 D214 -2.95019 -0.00003 0.00027 -0.00149 -0.00122 -2.95141 D215 0.57470 0.00005 -0.00500 0.01339 0.00839 0.58309 D216 2.70715 0.00010 -0.00450 0.01262 0.00812 2.71527 D217 -1.54087 -0.00005 -0.00473 0.01259 0.00786 -1.53302 D218 -0.59571 0.00011 -0.00348 0.00455 0.00107 -0.59465 D219 1.43943 0.00004 -0.00331 0.00434 0.00103 1.44046 D220 -2.83269 -0.00009 -0.00371 0.00429 0.00058 -2.83211 D221 1.49181 0.00011 -0.00336 0.00498 0.00162 1.49343 D222 -2.75623 0.00004 -0.00319 0.00477 0.00158 -2.75465 D223 -0.74517 -0.00009 -0.00358 0.00471 0.00113 -0.74404 D224 -2.67747 0.00010 -0.00276 0.00319 0.00043 -2.67704 D225 -0.64233 0.00003 -0.00258 0.00298 0.00040 -0.64193 D226 1.36873 -0.00010 -0.00298 0.00293 -0.00005 1.36868 D227 -2.99527 0.00003 -0.00253 0.00765 0.00512 -2.99015 D228 -0.86835 -0.00001 -0.00325 0.00941 0.00616 -0.86219 D229 1.23549 0.00003 -0.00230 0.00740 0.00511 1.24059 D230 -1.02436 0.00016 0.00060 -0.00530 -0.00470 -1.02905 D231 1.06425 -0.00017 0.00010 -0.00466 -0.00456 1.05969 D232 -3.13355 -0.00004 0.00036 -0.00473 -0.00437 -3.13792 D233 -3.05483 0.00017 0.00035 -0.00497 -0.00463 -3.05945 D234 -0.96622 -0.00016 -0.00015 -0.00434 -0.00449 -0.97071 D235 1.11917 -0.00002 0.00011 -0.00441 -0.00430 1.11486 D236 1.18677 0.00014 0.00079 -0.00508 -0.00429 1.18248 D237 -3.00782 -0.00018 0.00028 -0.00444 -0.00415 -3.01197 D238 -0.92243 -0.00005 0.00055 -0.00451 -0.00396 -0.92639 D239 1.10496 -0.00006 -0.00063 0.00266 0.00203 1.10699 D240 -1.10222 -0.00005 -0.00074 0.00164 0.00090 -1.10132 D241 3.12583 -0.00010 -0.00062 0.00200 0.00138 3.12721 D242 -0.03984 0.00082 0.01599 0.01685 0.03288 -0.00696 D243 -3.10192 -0.00178 -0.02105 -0.02360 -0.04469 3.13658 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.279077 0.001800 NO RMS Displacement 0.062986 0.001200 NO Predicted change in Energy=-3.680117D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:07:23 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.487336 -0.071428 0.941637 2 6 0 -5.943889 -0.063113 -0.859958 3 6 0 -6.687197 1.155905 -1.429669 4 6 0 -8.191425 0.952697 -1.209387 5 6 0 -8.457344 0.463277 0.185785 6 1 0 -6.504905 1.167066 -2.514197 7 1 0 -8.674525 1.928108 -1.358910 8 1 0 -9.443853 0.567675 0.624352 9 1 0 -6.296182 -0.957020 -1.390246 10 8 0 -6.196324 -0.240614 0.530501 11 8 0 -4.546063 -0.020157 -1.064546 12 8 0 -6.317078 2.368432 -0.814612 13 1 0 -5.434925 2.612799 -1.164794 14 8 0 -8.625922 0.017146 -2.210749 15 1 0 -9.489621 -0.329645 -1.936779 16 6 0 -7.749478 -0.506291 2.360288 17 8 0 -7.026528 -1.517780 2.880090 18 8 0 -8.589960 0.047250 3.032590 19 6 0 -6.400667 -2.534108 2.070249 20 1 0 -6.393078 -3.428293 2.696354 21 1 0 -6.980855 -2.735355 1.165258 22 1 0 -5.383071 -2.257204 1.795358 23 6 0 -2.369546 -0.434931 -0.199309 24 6 0 -0.952605 1.358275 -0.806123 25 6 0 -1.845382 2.202268 0.138468 26 6 0 -3.323393 1.920215 -0.154694 27 6 0 -3.654611 0.393692 -0.019058 28 1 0 -1.809898 -0.441433 0.739942 29 1 0 -1.629533 3.262130 -0.051223 30 1 0 -3.933013 2.488490 0.551125 31 1 0 -4.093744 0.185384 0.954061 32 1 0 -0.739569 1.902794 -1.731827 33 8 0 -1.571079 0.161474 -1.227693 34 8 0 0.251394 1.123224 -0.102156 35 8 0 -1.632230 1.894498 1.507674 36 1 0 -0.674693 1.770845 1.618660 37 8 0 -3.643340 2.405112 -1.464167 38 1 0 -3.647833 1.629032 -2.052994 39 6 0 -2.690146 -1.886893 -0.512384 40 8 0 -2.065434 -2.351732 -1.602143 41 8 0 -3.414334 -2.551196 0.199070 42 6 0 -2.321270 -3.734981 -1.907164 43 1 0 -1.743587 -3.944091 -2.807017 44 1 0 -1.998817 -4.374254 -1.081944 45 1 0 -3.387240 -3.893253 -2.087519 46 6 0 2.637016 1.010101 -0.383266 47 6 0 3.541923 -1.018324 0.425687 48 6 0 2.639723 -1.685517 -0.650768 49 6 0 1.227564 -1.083691 -0.578088 50 6 0 1.274297 0.459403 -0.841813 51 1 0 3.357872 0.848684 -1.193102 52 1 0 2.571738 -2.754944 -0.411822 53 1 0 0.596946 -1.558876 -1.330347 54 1 0 1.152818 0.658364 -1.910139 55 1 0 3.518159 -1.579797 1.363405 56 8 0 3.071936 0.286531 0.780884 57 8 0 4.850179 -0.942368 -0.073050 58 8 0 3.132382 -1.488378 -1.961574 59 1 0 3.993254 -1.943249 -2.010899 60 8 0 0.639025 -1.392374 0.678076 61 1 0 0.981700 -0.753813 1.324744 62 6 0 2.593190 2.509050 -0.130721 63 8 0 3.183973 2.866989 1.022412 64 8 0 2.118830 3.283005 -0.931122 65 6 0 3.197332 4.285215 1.288273 66 1 0 3.746117 4.813787 0.505666 67 1 0 2.176559 4.670891 1.332942 68 1 0 3.693564 4.393520 2.251962 69 6 0 7.137317 -1.728832 0.021868 70 6 0 7.494808 0.587206 -0.571735 71 6 0 6.780620 1.144140 0.677925 72 6 0 6.328793 0.016293 1.623995 73 6 0 5.916751 -1.231979 0.833041 74 1 0 7.674098 -2.462832 0.633378 75 1 0 5.898851 1.710241 0.347658 76 1 0 7.199528 -0.256233 2.231064 77 1 0 5.595699 -2.019835 1.523272 78 1 0 6.770957 0.426640 -1.378764 79 8 0 8.095742 -0.701229 -0.246892 80 8 0 8.481274 1.416095 -1.044164 81 1 0 8.872747 1.856213 -0.266221 82 8 0 7.696711 2.010523 1.337363 83 1 0 7.303937 2.252089 2.191576 84 8 0 5.347121 0.471488 2.535564 85 1 0 4.554836 0.737710 2.025293 86 6 0 6.742667 -2.446134 -1.291015 87 8 0 7.550443 -2.152537 -2.316242 88 8 0 5.800791 -3.200337 -1.389238 89 1 0 8.222130 -1.521404 -1.972502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1348879 0.0224009 0.0212791 Leave Link 202 at Sat Mar 29 09:07:23 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 7769.4309901293 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 09:07:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 720 732 743 748 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:07:27 2014, MaxMem= 1048576000 cpu: 29.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:07:27 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000795 0.002474 -0.001319 Rot= 1.000000 -0.000261 0.000069 -0.000023 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= -2856.86139623477 Leave Link 401 at Sat Mar 29 09:07:34 2014, MaxMem= 1048576000 cpu: 52.4 (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= -2856.95381565986 DIIS: error= 1.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95381565986 IErMin= 1 ErrMin= 1.48D-03 ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-03 BMatP= 7.95D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.361 Goal= None Shift= 0.000 GapD= 1.361 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.85D-04 MaxDP=1.45D-02 OVMax= 1.38D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.85D-04 CP: 1.00D+00 E= -2856.96815890058 Delta-E= -0.014343240728 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96815890058 IErMin= 2 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 7.95D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.605D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.604D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=2.02D-03 DE=-1.43D-02 OVMax= 2.96D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.91D-05 CP: 1.00D+00 1.07D+00 E= -2856.96818405630 Delta-E= -0.000025155719 Rises=F Damp=F DIIS: error= 4.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96818405630 IErMin= 2 ErrMin= 2.26D-04 ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-04 BMatP= 1.46D-04 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: -0.473D-01 0.636D+00 0.412D+00 Coeff-En: 0.000D+00 0.448D+00 0.552D+00 Coeff: -0.155D-01 0.510D+00 0.506D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=2.22D-03 DE=-2.52D-05 OVMax= 3.39D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 1.08D+00 3.31D-01 E= -2856.96831134121 Delta-E= -0.000127284908 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96831134121 IErMin= 4 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-05 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: -0.156D-01 0.176D+00 0.348D+00 0.491D+00 Coeff-En: 0.000D+00 0.000D+00 0.261D+00 0.739D+00 Coeff: -0.156D-01 0.176D+00 0.348D+00 0.492D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.46D-06 MaxDP=1.05D-03 DE=-1.27D-04 OVMax= 1.55D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.01D-06 CP: 1.00D+00 1.08D+00 5.23D-01 5.94D-01 E= -2856.96835877391 Delta-E= -0.000047432704 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96835877391 IErMin= 5 ErrMin= 4.68D-05 ErrMax= 4.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-06 BMatP= 6.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-02 0.523D-01 0.187D+00 0.323D+00 0.443D+00 Coeff: -0.555D-02 0.523D-01 0.187D+00 0.323D+00 0.443D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.51D-04 DE=-4.74D-05 OVMax= 2.83D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96815684586 Delta-E= 0.000201928056 Rises=F Damp=F DIIS: error= 7.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96815684586 IErMin= 1 ErrMin= 7.36D-05 ErrMax= 7.36D-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= 0.201 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.51D-04 DE= 2.02D-04 OVMax= 2.49D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.96816275398 Delta-E= -0.000005908127 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96816275398 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 6.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-01 0.918D+00 Coeff: 0.820D-01 0.918D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.79D-04 DE=-5.91D-06 OVMax= 2.74D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 1.01D+00 E= -2856.96816195237 Delta-E= 0.000000801616 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96816275398 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 4.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.649D+00 0.356D+00 Coeff: -0.576D-02 0.649D+00 0.356D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.03D-04 DE= 8.02D-07 OVMax= 2.00D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.01D+00 3.70D-01 E= -2856.96816309441 Delta-E= -0.000001142042 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96816309441 IErMin= 4 ErrMin= 3.27D-06 ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 4.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-02 0.375D+00 0.216D+00 0.414D+00 Coeff: -0.513D-02 0.375D+00 0.216D+00 0.414D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=2.13D-05 DE=-1.14D-06 OVMax= 1.97D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.01D+00 3.74D-01 6.04D-01 E= -2856.96816310844 Delta-E= -0.000000014032 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96816310844 IErMin= 5 ErrMin= 5.69D-07 ErrMax= 5.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-10 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.120D+00 0.709D-01 0.212D+00 0.599D+00 Coeff: -0.193D-02 0.120D+00 0.709D-01 0.212D+00 0.599D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=3.37D-06 DE=-1.40D-08 OVMax= 3.12D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 1.01D+00 3.76D-01 6.32D-01 7.90D-01 E= -2856.96816310891 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96816310891 IErMin= 6 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-11 BMatP= 8.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-03 0.170D-01 0.106D-01 0.562D-01 0.278D+00 0.639D+00 Coeff: -0.374D-03 0.170D-01 0.106D-01 0.562D-01 0.278D+00 0.639D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.21D-06 DE=-4.64D-10 OVMax= 1.10D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.72D-09 CP: 1.00D+00 1.01D+00 3.75D-01 6.43D-01 8.32D-01 CP: 7.87D-01 E= -2856.96816310927 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96816310927 IErMin= 7 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 6.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-05-0.396D-02-0.208D-02 0.772D-02 0.912D-01 0.376D+00 Coeff-Com: 0.531D+00 Coeff: 0.397D-05-0.396D-02-0.208D-02 0.772D-02 0.912D-01 0.376D+00 Coeff: 0.531D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.20D-09 MaxDP=7.63D-07 DE=-3.66D-10 OVMax= 8.67D-07 SCF Done: E(RB3LYP) = -2856.96816311 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0086 KE= 2.832497575742D+03 PE=-2.223129155324D+04 EE= 8.772394824262D+03 Leave Link 502 at Sat Mar 29 09:13:19 2014, MaxMem= 1048576000 cpu: 2749.2 (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 09:13:20 2014, MaxMem= 1048576000 cpu: 6.2 (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 09:13:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 09:14:51 2014, MaxMem= 1048576000 cpu: 725.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.61542155D+00-2.07856829D-01-8.06677640D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089831 -0.000033523 0.000624710 2 6 -0.000638433 -0.000403776 -0.000069387 3 6 0.000028029 0.000297862 0.000058552 4 6 -0.000145947 -0.000114374 -0.000091182 5 6 -0.000031142 0.000217658 0.000120072 6 1 0.000121849 0.000100631 -0.000176206 7 1 -0.000341314 -0.000125162 -0.000075579 8 1 0.000045691 0.000187430 0.000145831 9 1 -0.000037646 -0.000046612 -0.000047515 10 8 -0.000277507 0.000586536 -0.000148593 11 8 0.000153813 0.000008283 -0.000813331 12 8 -0.000954922 -0.000221537 0.000369408 13 1 0.000098901 -0.000268792 0.000174223 14 8 0.000256633 0.000213403 -0.000114770 15 1 0.000162511 0.000064777 0.000096757 16 6 -0.000878117 -0.000541243 -0.001620983 17 8 0.000003773 -0.000431101 0.000822528 18 8 0.000460286 0.000134055 0.000625782 19 6 0.000332515 0.000380950 -0.000044102 20 1 0.000005969 -0.000097040 0.000252288 21 1 -0.000283693 0.000068635 -0.000145129 22 1 0.000170871 -0.000073705 0.000068400 23 6 -0.000190187 0.002237621 -0.000464749 24 6 -0.001257810 0.000029386 0.000153453 25 6 0.001636004 0.000328050 0.000316891 26 6 -0.000081220 -0.000888689 -0.000262338 27 6 0.000252429 0.000171153 0.000464348 28 1 -0.000177700 -0.000238460 0.000476226 29 1 -0.001163920 0.000572425 -0.000996319 30 1 -0.000329523 -0.000044139 0.000226454 31 1 0.000521186 0.000245939 -0.000140264 32 1 0.000380121 -0.000005178 0.000313358 33 8 -0.000259384 -0.000300709 0.000267241 34 8 0.000307096 0.000860718 -0.000518687 35 8 -0.000934686 -0.001098755 0.001036106 36 1 -0.000198735 0.000016720 -0.000913493 37 8 0.001813935 0.000361422 -0.000633623 38 1 -0.000104944 -0.000024937 0.000341269 39 6 0.001447447 -0.000310187 0.000183808 40 8 -0.000651517 -0.000173161 0.000335627 41 8 -0.000335469 -0.000326395 -0.000064897 42 6 -0.000077060 -0.000080431 -0.000212552 43 1 0.000120141 -0.000069749 -0.000177714 44 1 0.000109718 -0.000033822 0.000175221 45 1 -0.000148927 -0.000005519 0.000002185 46 6 -0.000678423 0.000101988 0.000991714 47 6 -0.000633655 -0.000268270 0.000237583 48 6 0.000026314 -0.000080263 -0.000196964 49 6 0.000593267 0.000674897 -0.001324119 50 6 0.000794677 -0.002086628 -0.000021359 51 1 -0.000008861 0.000025896 -0.000091764 52 1 0.000173682 -0.000115241 0.000021784 53 1 -0.000331888 0.000335690 -0.000012305 54 1 -0.000159397 0.000413155 -0.000032088 55 1 -0.000152155 -0.000156403 -0.000011891 56 8 -0.000176581 0.000311391 -0.000591230 57 8 0.000286590 -0.000078735 -0.000198795 58 8 -0.000055941 -0.000268040 0.000154119 59 1 -0.000106288 0.000064542 0.000176185 60 8 0.000985622 -0.000595337 0.001122385 61 1 -0.000501508 0.000084883 -0.000246501 62 6 0.001116891 0.000280219 -0.000635804 63 8 -0.000275490 0.000162788 0.000024726 64 8 -0.000187629 -0.000112305 0.000363531 65 6 -0.000031691 -0.000090769 -0.000015702 66 1 0.000126371 0.000040391 -0.000166756 67 1 -0.000188469 0.000062515 0.000033562 68 1 0.000085052 0.000035996 0.000196027 69 6 0.000646644 -0.000732773 0.000160874 70 6 -0.000451961 0.000081173 0.000146921 71 6 -0.000062035 -0.000044342 0.000153022 72 6 0.000037701 0.000160247 0.000010034 73 6 -0.000167129 0.000182184 -0.000390234 74 1 0.000171594 -0.000009828 0.000296144 75 1 -0.000107831 0.000172030 -0.000111240 76 1 0.000109484 0.000010368 0.000182341 77 1 0.000041546 -0.000098283 0.000282854 78 1 -0.000194286 -0.000056682 -0.000067201 79 8 0.000014494 -0.000174468 -0.000177250 80 8 0.000170284 -0.000285770 0.000235520 81 1 0.000093833 0.000141976 -0.000066032 82 8 0.000146893 0.000017692 -0.000055752 83 1 -0.000091853 -0.000089233 -0.000013543 84 8 0.000315760 -0.000062092 0.000096598 85 1 0.000123018 0.000144543 0.000058705 86 6 -0.002076247 0.002753822 -0.000530860 87 8 0.000427267 -0.000708744 -0.000019293 88 8 0.000976618 -0.001087161 0.000201545 89 1 0.000336435 -0.000183675 -0.000088820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753822 RMS 0.000512586 Leave Link 716 at Sat Mar 29 09:14:51 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 0.002089629 RMS 0.000381663 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 = .38166D-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 19 DE= -2.27D-04 DEPred=-3.68D-04 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.8541D+00 6.2272D-01 Trust test= 6.17D-01 RLast= 2.08D-01 DXMaxT set to 1.70D+00 ITU= 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00190 0.00258 0.00321 0.00429 0.00464 Eigenvalues --- 0.00486 0.00519 0.00534 0.00546 0.00574 Eigenvalues --- 0.00675 0.00853 0.01026 0.01049 0.01121 Eigenvalues --- 0.01150 0.01273 0.01291 0.01298 0.01372 Eigenvalues --- 0.01374 0.01384 0.01442 0.01454 0.01472 Eigenvalues --- 0.01495 0.01506 0.01519 0.01527 0.01575 Eigenvalues --- 0.01603 0.01663 0.01772 0.01886 0.02080 Eigenvalues --- 0.02157 0.02197 0.02210 0.02249 0.02415 Eigenvalues --- 0.02485 0.03047 0.03065 0.03119 0.03624 Eigenvalues --- 0.03740 0.03758 0.04296 0.04311 0.04473 Eigenvalues --- 0.04494 0.04579 0.04675 0.04720 0.04731 Eigenvalues --- 0.04768 0.04808 0.04830 0.04867 0.04897 Eigenvalues --- 0.04925 0.04973 0.05110 0.05213 0.05244 Eigenvalues --- 0.05281 0.05452 0.05517 0.05655 0.05696 Eigenvalues --- 0.05842 0.05911 0.05972 0.06144 0.06167 Eigenvalues --- 0.06402 0.06562 0.06648 0.06689 0.06772 Eigenvalues --- 0.06787 0.06841 0.06893 0.07006 0.07076 Eigenvalues --- 0.07140 0.07381 0.07442 0.07574 0.07772 Eigenvalues --- 0.08231 0.08281 0.08549 0.08806 0.09198 Eigenvalues --- 0.09463 0.09694 0.10067 0.10229 0.10243 Eigenvalues --- 0.10379 0.10684 0.10688 0.10694 0.10761 Eigenvalues --- 0.11423 0.11541 0.12221 0.12305 0.12855 Eigenvalues --- 0.13212 0.15419 0.15532 0.15669 0.15827 Eigenvalues --- 0.15871 0.15964 0.15988 0.15994 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16005 0.16017 0.16026 0.16051 Eigenvalues --- 0.16104 0.16156 0.16217 0.16530 0.16750 Eigenvalues --- 0.16846 0.17378 0.17470 0.17976 0.18169 Eigenvalues --- 0.18970 0.19233 0.19598 0.19708 0.20108 Eigenvalues --- 0.20236 0.20362 0.20816 0.20911 0.21573 Eigenvalues --- 0.21891 0.23046 0.23650 0.24167 0.24552 Eigenvalues --- 0.24892 0.24938 0.24973 0.24993 0.24999 Eigenvalues --- 0.25001 0.25049 0.25163 0.25549 0.25765 Eigenvalues --- 0.26011 0.26200 0.26468 0.26891 0.27108 Eigenvalues --- 0.27271 0.27397 0.27555 0.27683 0.27801 Eigenvalues --- 0.27913 0.28115 0.28434 0.28544 0.29203 Eigenvalues --- 0.30157 0.30328 0.30410 0.30447 0.30472 Eigenvalues --- 0.30598 0.30608 0.30631 0.30699 0.30781 Eigenvalues --- 0.30840 0.30876 0.30886 0.30910 0.31000 Eigenvalues --- 0.31120 0.31158 0.31207 0.31446 0.31573 Eigenvalues --- 0.31626 0.31718 0.31791 0.31869 0.31898 Eigenvalues --- 0.31934 0.31939 0.31949 0.32023 0.32745 Eigenvalues --- 0.32974 0.33538 0.33776 0.36900 0.37776 Eigenvalues --- 0.38692 0.38882 0.39933 0.40507 0.40711 Eigenvalues --- 0.40829 0.40953 0.41066 0.41109 0.41449 Eigenvalues --- 0.41734 0.41984 0.42353 0.42812 0.42939 Eigenvalues --- 0.43088 0.43425 0.43522 0.43720 0.44024 Eigenvalues --- 0.44541 0.45393 0.46673 0.47294 0.49753 Eigenvalues --- 0.49800 0.51821 0.52465 0.52679 0.53046 Eigenvalues --- 0.53306 0.53405 0.53434 0.53696 0.53784 Eigenvalues --- 0.53888 0.54018 0.54136 0.54466 0.54672 Eigenvalues --- 0.61458 0.66931 0.87501 0.89956 0.90160 Eigenvalues --- 0.90443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.31156039D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 3.45D-04 SmlDif= 1.00D-05 RMS Error= 0.7789737966D-03 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61201 0.21580 0.16156 0.01063 Iteration 1 RMS(Cart)= 0.01655769 RMS(Int)= 0.00004884 Iteration 2 RMS(Cart)= 0.00013913 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000757 ITry= 1 IFail=0 DXMaxC= 8.24D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53402 0.00001 0.00012 -0.00013 -0.00001 2.53401 R2 2.58027 0.00024 -0.00021 0.00041 0.00021 2.58048 R3 2.84741 0.00014 -0.00044 0.00077 0.00033 2.84774 R4 2.90495 0.00042 0.00016 -0.00004 0.00012 2.90507 R5 2.07387 0.00007 0.00043 -0.00063 -0.00020 2.07367 R6 2.69152 0.00037 0.00073 -0.00062 0.00012 2.69164 R7 2.67089 0.00209 -0.00040 0.00162 0.00122 2.67211 R8 2.89845 0.00012 -0.00020 0.00079 0.00059 2.89904 R9 2.07832 0.00019 0.00025 -0.00012 0.00013 2.07845 R10 2.66277 -0.00041 0.00001 -0.00012 -0.00011 2.66266 R11 2.83884 0.00025 0.00007 0.00040 0.00047 2.83930 R12 2.07626 0.00005 0.00024 -0.00023 0.00001 2.07628 R13 2.71672 -0.00030 0.00056 -0.00131 -0.00075 2.71597 R14 2.04967 0.00004 0.00022 -0.00029 -0.00007 2.04960 R15 2.71161 0.00119 -0.00049 0.00193 0.00144 2.71305 R16 1.85206 -0.00004 -0.00008 -0.00025 -0.00033 1.85173 R17 1.83342 -0.00014 -0.00004 -0.00009 -0.00013 1.83329 R18 2.54655 0.00061 0.00097 -0.00071 0.00026 2.54681 R19 2.28712 0.00009 0.00011 -0.00004 0.00007 2.28719 R20 2.72571 -0.00015 -0.00028 0.00036 0.00008 2.72579 R21 2.06286 0.00023 0.00056 -0.00047 0.00009 2.06295 R22 2.06675 0.00026 0.00013 0.00024 0.00037 2.06712 R23 2.05949 0.00012 0.00048 -0.00056 -0.00008 2.05941 R24 2.90950 0.00008 -0.00014 -0.00017 -0.00031 2.90919 R25 2.06615 0.00032 0.00102 -0.00102 0.00000 2.06616 R26 2.70622 -0.00027 0.00051 -0.00109 -0.00057 2.70565 R27 2.87151 0.00080 0.00061 0.00030 0.00091 2.87242 R28 2.92854 -0.00016 0.00082 -0.00086 -0.00004 2.92850 R29 2.06907 -0.00019 -0.00010 -0.00020 -0.00029 2.06877 R30 2.66750 -0.00015 0.00134 -0.00184 -0.00050 2.66700 R31 2.67276 0.00109 0.00024 0.00099 0.00123 2.67399 R32 2.89690 -0.00063 0.00074 -0.00187 -0.00113 2.89577 R33 2.07516 0.00049 0.00079 -0.00033 0.00046 2.07562 R34 2.68240 0.00019 -0.00014 0.00054 0.00040 2.68280 R35 2.96294 -0.00037 -0.00189 0.00106 -0.00083 2.96211 R36 2.06383 0.00031 0.00056 -0.00028 0.00028 2.06411 R37 2.70713 0.00000 0.00041 -0.00095 -0.00054 2.70660 R38 2.05554 -0.00038 0.00019 -0.00079 -0.00060 2.05494 R39 2.69515 0.00129 0.00093 0.00032 0.00125 2.69640 R40 1.83652 -0.00030 0.00077 -0.00155 -0.00078 1.83575 R41 1.84094 -0.00019 -0.00058 0.00057 0.00000 1.84094 R42 2.53105 -0.00025 0.00079 -0.00140 -0.00061 2.53043 R43 2.29266 0.00034 0.00004 0.00019 0.00023 2.29289 R44 2.72007 0.00022 0.00047 -0.00043 0.00005 2.72011 R45 2.05900 0.00023 0.00036 -0.00018 0.00017 2.05918 R46 2.06459 0.00018 0.00028 -0.00015 0.00013 2.06472 R47 2.06480 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-0.00017 -0.00116 -0.00027 -0.00143 1.36726 D227 -2.99015 0.00004 -0.00328 0.00611 0.00283 -2.98732 D228 -0.86219 -0.00003 -0.00400 0.00564 0.00164 -0.86055 D229 1.24059 0.00003 -0.00324 0.00548 0.00224 1.24283 D230 -1.02905 0.00027 0.00212 0.00243 0.00455 -1.02451 D231 1.05969 0.00010 0.00182 0.00169 0.00351 1.06320 D232 -3.13792 -0.00004 0.00185 0.00059 0.00244 -3.13548 D233 -3.05945 0.00020 0.00195 0.00345 0.00541 -3.05405 D234 -0.97071 0.00003 0.00166 0.00271 0.00437 -0.96634 D235 1.11486 -0.00012 0.00169 0.00162 0.00330 1.11817 D236 1.18248 0.00024 0.00197 0.00416 0.00613 1.18860 D237 -3.01197 0.00007 0.00167 0.00342 0.00509 -3.00688 D238 -0.92639 -0.00007 0.00170 0.00232 0.00402 -0.92237 D239 1.10699 -0.00008 -0.00145 0.00149 0.00004 1.10702 D240 -1.10132 -0.00011 -0.00102 -0.00004 -0.00106 -1.10238 D241 3.12721 -0.00012 -0.00121 0.00055 -0.00066 3.12655 D242 -0.00696 -0.00036 -0.00740 -0.00346 -0.01086 -0.01782 D243 3.13658 0.00092 0.00981 0.00950 0.01931 -3.12729 Item Value Threshold Converged? Maximum Force 0.002090 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.082397 0.001800 NO RMS Displacement 0.016589 0.001200 NO Predicted change in Energy=-1.509661D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:14:51 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 -7.487909 -0.088631 0.938959 2 6 0 -5.949363 -0.056146 -0.868218 3 6 0 -6.696280 1.168821 -1.420347 4 6 0 -8.199814 0.961256 -1.197231 5 6 0 -8.460481 0.455918 0.193516 6 1 0 -6.517656 1.194170 -2.505316 7 1 0 -8.686100 1.936887 -1.334547 8 1 0 -9.444758 0.556592 0.637840 9 1 0 -6.300560 -0.944014 -1.409058 10 8 0 -6.198240 -0.251122 0.520603 11 8 0 -4.551175 -0.008020 -1.073659 12 8 0 -6.324312 2.373956 -0.792156 13 1 0 -5.446446 2.623879 -1.148643 14 8 0 -8.634689 0.036914 -2.208222 15 1 0 -9.494850 -0.317926 -1.933674 16 6 0 -7.745008 -0.541057 2.353221 17 8 0 -7.015864 -1.553110 2.863549 18 8 0 -8.582259 0.005540 3.035233 19 6 0 -6.384879 -2.559668 2.045450 20 1 0 -6.370298 -3.457439 2.666364 21 1 0 -6.966799 -2.758762 1.140858 22 1 0 -5.369568 -2.275256 1.769942 23 6 0 -2.377316 -0.426002 -0.192438 24 6 0 -0.955014 1.358426 -0.810076 25 6 0 -1.846387 2.205444 0.133094 26 6 0 -3.324096 1.929753 -0.164478 27 6 0 -3.662056 0.405506 -0.025015 28 1 0 -1.822531 -0.424478 0.749717 29 1 0 -1.629530 3.265318 -0.056795 30 1 0 -3.933137 2.501401 0.539346 31 1 0 -4.105993 0.203439 0.946886 32 1 0 -0.745963 1.898786 -1.738935 33 8 0 -1.573542 0.158909 -1.222870 34 8 0 0.254216 1.130044 -0.111598 35 8 0 -1.640895 1.890828 1.502133 36 1 0 -0.683333 1.772275 1.614850 37 8 0 -3.635169 2.413630 -1.476152 38 1 0 -3.655054 1.633762 -2.059628 39 6 0 -2.696951 -1.881645 -0.491429 40 8 0 -2.080827 -2.355218 -1.581920 41 8 0 -3.418441 -2.540373 0.228107 42 6 0 -2.339269 -3.740582 -1.875020 43 1 0 -1.770137 -3.956126 -2.778905 44 1 0 -2.008515 -4.373829 -1.048349 45 1 0 -3.406922 -3.900460 -2.043916 46 6 0 2.639260 1.013859 -0.390240 47 6 0 3.540474 -1.016010 0.419313 48 6 0 2.643907 -1.680024 -0.663689 49 6 0 1.231148 -1.079577 -0.593785 50 6 0 1.276872 0.465012 -0.851786 51 1 0 3.360961 0.850230 -1.198777 52 1 0 2.576462 -2.750395 -0.428792 53 1 0 0.601484 -1.552127 -1.348353 54 1 0 1.156996 0.669512 -1.919356 55 1 0 3.510675 -1.579603 1.355541 56 8 0 3.070543 0.288916 0.774194 57 8 0 4.851930 -0.940264 -0.072278 58 8 0 3.141567 -1.478384 -1.971883 59 1 0 4.003052 -1.932257 -2.018141 60 8 0 0.643906 -1.393901 0.661760 61 1 0 0.974011 -0.748720 1.308116 62 6 0 2.599973 2.513375 -0.139047 63 8 0 3.191782 2.870885 1.013877 64 8 0 2.134381 3.288446 -0.943237 65 6 0 3.213515 4.289696 1.275757 66 1 0 3.766277 4.812688 0.492075 67 1 0 2.195034 4.681851 1.318407 68 1 0 3.709589 4.397835 2.239638 69 6 0 7.137238 -1.729527 0.029715 70 6 0 7.492461 0.586516 -0.565458 71 6 0 6.780177 1.144324 0.684767 72 6 0 6.328457 0.016120 1.630133 73 6 0 5.915058 -1.231126 0.837817 74 1 0 7.673907 -2.461308 0.644105 75 1 0 5.898778 1.711898 0.355574 76 1 0 7.200007 -0.257901 2.235475 77 1 0 5.591663 -2.018581 1.527562 78 1 0 6.767522 0.425301 -1.371470 79 8 0 8.094591 -0.701353 -0.240424 80 8 0 8.478849 1.414563 -1.039676 81 1 0 8.872557 1.854633 -0.262819 82 8 0 7.697965 2.008927 1.344168 83 1 0 7.306547 2.248326 2.199627 84 8 0 5.349756 0.471160 2.544908 85 1 0 4.556257 0.739713 2.037773 86 6 0 6.744744 -2.450569 -1.281876 87 8 0 7.566392 -2.177448 -2.301788 88 8 0 5.810584 -3.214720 -1.376100 89 1 0 8.238646 -1.546067 -1.959635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1347484 0.0223857 0.0212595 Leave Link 202 at Sat Mar 29 09:14:51 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7766.9778011665 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 09:14:51 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= 708 713 730 741 747 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:14:55 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:14:55 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000875 -0.001805 0.000429 Rot= 1.000000 -0.000130 0.000044 -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= -2856.86160517174 Leave Link 401 at Sat Mar 29 09:15:01 2014, MaxMem= 1048576000 cpu: 52.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96728156150 DIIS: error= 4.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96728156150 IErMin= 1 ErrMin= 4.37D-04 ErrMax= 4.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-04 BMatP= 7.13D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.361 Goal= None Shift= 0.000 RMSDP=6.54D-05 MaxDP=3.82D-03 OVMax= 4.36D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.54D-05 CP: 1.00D+00 E= -2856.96852595962 Delta-E= -0.001244398121 Rises=F Damp=F DIIS: error= 9.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96852595962 IErMin= 2 ErrMin= 9.16D-05 ErrMax= 9.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 7.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-01 0.104D+01 Coeff: -0.432D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.07D-03 DE=-1.24D-03 OVMax= 1.72D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 1.06D+00 E= -2856.96851291218 Delta-E= 0.000013047440 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96852595962 IErMin= 2 ErrMin= 9.16D-05 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 1.85D-05 IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01 Coeff-Com: -0.480D-01 0.668D+00 0.380D+00 Coeff-En: 0.000D+00 0.634D+00 0.366D+00 Coeff: -0.201D-01 0.648D+00 0.372D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=8.80D-04 DE= 1.30D-05 OVMax= 1.27D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96832497768 Delta-E= 0.000187934500 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96832497768 IErMin= 1 ErrMin= 6.01D-05 ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-06 BMatP= 7.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=8.80D-04 DE= 1.88D-04 OVMax= 7.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -2856.96832671339 Delta-E= -0.000001735712 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96832671339 IErMin= 1 ErrMin= 6.01D-05 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 7.96D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.479D+00 0.521D+00 Coeff-En: 0.387D+00 0.613D+00 Coeff: 0.479D+00 0.521D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=6.89D-04 DE=-1.74D-06 OVMax= 8.65D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.25D-06 CP: 1.00D+00 9.75D-01 E= -2856.96832938791 Delta-E= -0.000002674520 Rises=F Damp=F DIIS: error= 8.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96832938791 IErMin= 1 ErrMin= 6.01D-05 ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 7.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.417D+00 0.585D+00 Coeff: -0.185D-02 0.417D+00 0.585D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.06D-04 DE=-2.67D-06 OVMax= 3.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.20D-07 CP: 1.00D+00 9.95D-01 5.96D-01 E= -2856.96833212100 Delta-E= -0.000002733092 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96833212100 IErMin= 4 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-02 0.238D+00 0.340D+00 0.427D+00 Coeff: -0.447D-02 0.238D+00 0.340D+00 0.427D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=3.29D-05 DE=-2.73D-06 OVMax= 8.35D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 9.95D-01 5.94D-01 5.00D-01 E= -2856.96833214642 Delta-E= -0.000000025413 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96833214642 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-02 0.939D-01 0.135D+00 0.265D+00 0.509D+00 Coeff: -0.247D-02 0.939D-01 0.135D+00 0.265D+00 0.509D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=1.20D-05 DE=-2.54D-08 OVMax= 2.57D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 1.00D+00 9.95D-01 5.95D-01 5.57D-01 6.80D-01 E= -2856.96833214889 Delta-E= -0.000000002470 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96833214889 IErMin= 6 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-03 0.264D-01 0.382D-01 0.988D-01 0.269D+00 0.569D+00 Coeff: -0.864D-03 0.264D-01 0.382D-01 0.988D-01 0.269D+00 0.569D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=1.64D-06 DE=-2.47D-09 OVMax= 3.55D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 9.95D-01 5.95D-01 5.64D-01 7.27D-01 CP: 7.95D-01 E= -2856.96833214921 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96833214921 IErMin= 7 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 2.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.721D-03 0.120D-02 0.155D-01 0.752D-01 0.322D+00 Coeff-Com: 0.586D+00 Coeff: -0.110D-03 0.721D-03 0.120D-02 0.155D-01 0.752D-01 0.322D+00 Coeff: 0.586D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.40D-09 MaxDP=9.85D-07 DE=-3.20D-10 OVMax= 9.98D-07 SCF Done: E(RB3LYP) = -2856.96833215 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0086 KE= 2.832486229780D+03 PE=-2.222637505735D+04 EE= 8.769942694250D+03 Leave Link 502 at Sat Mar 29 09:20:38 2014, MaxMem= 1048576000 cpu: 2684.3 (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 09:20:39 2014, MaxMem= 1048576000 cpu: 6.1 (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 09:20:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 09:22:29 2014, MaxMem= 1048576000 cpu: 876.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.55806702D+00-1.78516733D-01-9.14013569D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056478 -0.000242654 0.000362864 2 6 -0.000427463 -0.000196454 0.000200514 3 6 -0.000167596 0.000022738 -0.000195948 4 6 0.000084563 0.000090215 0.000055977 5 6 -0.000076909 0.000154811 0.000001272 6 1 0.000045747 0.000061180 -0.000077061 7 1 -0.000200741 -0.000060176 -0.000042556 8 1 -0.000009257 0.000115527 0.000083913 9 1 0.000000066 -0.000034028 -0.000083966 10 8 -0.000420799 0.000195841 -0.000040855 11 8 0.000243967 -0.000241184 -0.000466073 12 8 0.000044403 0.000009126 0.000174179 13 1 0.000029175 -0.000063899 0.000149340 14 8 0.000124250 -0.000008003 -0.000098594 15 1 0.000078283 -0.000006456 0.000041192 16 6 -0.000022289 -0.000034890 -0.000706149 17 8 -0.000187780 -0.000243374 0.000351574 18 8 0.000016413 0.000034731 0.000322155 19 6 0.000169643 0.000245600 -0.000100786 20 1 -0.000001845 -0.000150678 0.000151763 21 1 -0.000178585 0.000043212 -0.000092999 22 1 0.000037570 0.000073156 0.000145742 23 6 -0.000052111 0.001049594 -0.000724470 24 6 -0.000897868 0.000192217 -0.000210042 25 6 0.001039624 -0.000077097 0.000006117 26 6 -0.000125280 -0.000833142 -0.000283925 27 6 0.000458970 0.000380932 0.000326774 28 1 -0.000326582 -0.000108771 0.000415098 29 1 -0.000639555 0.000387801 -0.000442551 30 1 -0.000259448 0.000041022 0.000170972 31 1 0.000334064 0.000114692 -0.000070303 32 1 0.000233930 0.000098272 0.000176581 33 8 -0.000244500 -0.000291066 0.000414269 34 8 0.000031241 0.000362367 0.000182559 35 8 -0.000357974 -0.000203844 0.000563941 36 1 0.000304356 -0.000092904 -0.000343343 37 8 0.000612046 0.000225755 -0.000343943 38 1 -0.000181251 -0.000009077 0.000210859 39 6 0.000930610 -0.000175231 -0.000359530 40 8 -0.000328693 0.000002695 0.000238557 41 8 -0.000167617 -0.000247490 0.000076628 42 6 -0.000055474 -0.000081565 -0.000120120 43 1 0.000098556 -0.000015977 -0.000124316 44 1 0.000081459 -0.000037073 0.000127982 45 1 -0.000116606 0.000007897 0.000007066 46 6 -0.000741246 -0.000068551 0.001107440 47 6 -0.000358015 0.000074790 0.000223901 48 6 -0.000051653 -0.000067185 -0.000295251 49 6 0.000504541 0.001020063 -0.000858111 50 6 0.000676872 -0.001530082 -0.000129570 51 1 0.000033858 0.000133462 -0.000145969 52 1 0.000084254 -0.000066121 0.000027105 53 1 -0.000359474 0.000180689 -0.000010871 54 1 -0.000204807 0.000203735 -0.000075958 55 1 -0.000115623 -0.000159855 -0.000015114 56 8 -0.000049610 0.000275675 -0.000304293 57 8 0.000278893 -0.000277648 -0.000222053 58 8 0.000215339 -0.000297123 0.000118664 59 1 -0.000185276 0.000078059 0.000105551 60 8 0.000369867 -0.000505604 0.001021530 61 1 -0.000353653 0.000172605 -0.000280609 62 6 0.001849545 0.000095557 -0.000816670 63 8 -0.000489467 0.000049271 0.000176090 64 8 -0.000645566 -0.000027841 0.000329645 65 6 -0.000025389 -0.000035623 -0.000036582 66 1 0.000095438 0.000015009 -0.000123543 67 1 -0.000134938 0.000048216 0.000032417 68 1 0.000058703 0.000021144 0.000153096 69 6 -0.000230977 0.000408560 -0.000188976 70 6 -0.000050652 -0.000067802 -0.000041727 71 6 -0.000105625 -0.000069738 0.000103190 72 6 -0.000055878 0.000076282 -0.000064373 73 6 -0.000061669 0.000109325 -0.000218878 74 1 0.000123229 -0.000138815 0.000029383 75 1 -0.000046025 0.000099376 -0.000087806 76 1 0.000082132 -0.000019261 0.000134509 77 1 -0.000076416 -0.000063993 0.000186098 78 1 -0.000124262 -0.000060701 -0.000044691 79 8 -0.000022153 -0.000278544 -0.000066437 80 8 0.000134905 -0.000104666 0.000168207 81 1 0.000005375 0.000077913 -0.000050266 82 8 0.000122399 0.000050247 -0.000062212 83 1 -0.000051133 -0.000051131 -0.000003746 84 8 -0.000082245 0.000007562 0.000029697 85 1 0.000258326 0.000045369 -0.000086482 86 6 0.000164340 -0.000445877 0.000556992 87 8 0.000203880 0.000243702 -0.000011927 88 8 -0.000128653 0.000201456 -0.000077080 89 1 -0.000007728 0.000193743 -0.000214682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849545 RMS 0.000322528 Leave Link 716 at Sat Mar 29 09:22:29 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 0.001191784 RMS 0.000200937 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 = .20094D-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 19 20 DE= -1.69D-04 DEPred=-1.51D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.69D-02 DXNew= 2.8541D+00 2.9080D-01 Trust test= 1.12D+00 RLast= 9.69D-02 DXMaxT set to 1.70D+00 ITU= 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00223 0.00246 0.00321 0.00394 0.00443 Eigenvalues --- 0.00484 0.00520 0.00531 0.00558 0.00581 Eigenvalues --- 0.00675 0.00822 0.01034 0.01048 0.01118 Eigenvalues --- 0.01273 0.01280 0.01291 0.01331 0.01372 Eigenvalues --- 0.01377 0.01421 0.01440 0.01471 0.01477 Eigenvalues --- 0.01491 0.01513 0.01519 0.01574 0.01597 Eigenvalues --- 0.01641 0.01719 0.01791 0.01880 0.02083 Eigenvalues --- 0.02158 0.02198 0.02210 0.02270 0.02469 Eigenvalues --- 0.02584 0.03044 0.03063 0.03092 0.03631 Eigenvalues --- 0.03727 0.03896 0.04286 0.04310 0.04475 Eigenvalues --- 0.04500 0.04567 0.04659 0.04717 0.04728 Eigenvalues --- 0.04762 0.04794 0.04835 0.04873 0.04897 Eigenvalues --- 0.04914 0.04995 0.05113 0.05218 0.05238 Eigenvalues --- 0.05307 0.05461 0.05522 0.05655 0.05683 Eigenvalues --- 0.05763 0.05893 0.05975 0.06044 0.06150 Eigenvalues --- 0.06409 0.06564 0.06593 0.06677 0.06735 Eigenvalues --- 0.06793 0.06823 0.06901 0.07011 0.07050 Eigenvalues --- 0.07137 0.07384 0.07429 0.07578 0.07781 Eigenvalues --- 0.08257 0.08304 0.08554 0.08838 0.09198 Eigenvalues --- 0.09478 0.09699 0.10066 0.10230 0.10243 Eigenvalues --- 0.10353 0.10685 0.10687 0.10711 0.10771 Eigenvalues --- 0.11410 0.11564 0.12260 0.12308 0.12943 Eigenvalues --- 0.13193 0.15335 0.15530 0.15726 0.15818 Eigenvalues --- 0.15868 0.15956 0.15983 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16020 0.16029 0.16061 Eigenvalues --- 0.16145 0.16182 0.16293 0.16449 0.16551 Eigenvalues --- 0.16853 0.17322 0.17402 0.17527 0.18249 Eigenvalues --- 0.18987 0.19222 0.19608 0.19754 0.20103 Eigenvalues --- 0.20266 0.20669 0.20825 0.21281 0.21608 Eigenvalues --- 0.21930 0.22903 0.23532 0.23897 0.24586 Eigenvalues --- 0.24895 0.24911 0.24950 0.24994 0.24998 Eigenvalues --- 0.25014 0.25065 0.25141 0.25413 0.25667 Eigenvalues --- 0.26064 0.26203 0.26353 0.26891 0.27043 Eigenvalues --- 0.27211 0.27320 0.27538 0.27747 0.27799 Eigenvalues --- 0.27965 0.28255 0.28433 0.28858 0.29194 Eigenvalues --- 0.30219 0.30351 0.30410 0.30476 0.30515 Eigenvalues --- 0.30599 0.30613 0.30634 0.30705 0.30778 Eigenvalues --- 0.30818 0.30853 0.30881 0.30908 0.31097 Eigenvalues --- 0.31157 0.31198 0.31237 0.31400 0.31581 Eigenvalues --- 0.31624 0.31705 0.31791 0.31856 0.31934 Eigenvalues --- 0.31938 0.31945 0.31950 0.32077 0.32373 Eigenvalues --- 0.32978 0.33539 0.33736 0.36882 0.37760 Eigenvalues --- 0.38593 0.38886 0.40016 0.40681 0.40762 Eigenvalues --- 0.40866 0.40964 0.41098 0.41256 0.41536 Eigenvalues --- 0.41712 0.41883 0.42391 0.42808 0.42939 Eigenvalues --- 0.43101 0.43439 0.43539 0.43698 0.44026 Eigenvalues --- 0.44566 0.46207 0.46706 0.47381 0.49598 Eigenvalues --- 0.50237 0.51829 0.52360 0.52638 0.53094 Eigenvalues --- 0.53340 0.53403 0.53433 0.53696 0.53775 Eigenvalues --- 0.53881 0.54133 0.54241 0.54465 0.54686 Eigenvalues --- 0.61084 0.65431 0.87522 0.89928 0.90160 Eigenvalues --- 0.90410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.90100612D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.45D-04 SmlDif= 1.00D-05 RMS Error= 0.6669052569D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.09175 -0.04412 -0.09789 -0.07794 0.12821 Iteration 1 RMS(Cart)= 0.04340514 RMS(Int)= 0.00024909 Iteration 2 RMS(Cart)= 0.00060655 RMS(Int)= 0.00001385 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001385 ITry= 1 IFail=0 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53401 0.00007 0.00002 0.00016 0.00018 2.53418 R2 2.58048 0.00035 0.00024 0.00043 0.00068 2.58115 R3 2.84774 0.00009 -0.00002 0.00093 0.00091 2.84865 R4 2.90507 0.00012 0.00021 0.00002 0.00023 2.90529 R5 2.07367 0.00007 -0.00018 0.00006 -0.00012 2.07355 R6 2.69164 0.00049 0.00047 -0.00073 -0.00026 2.69138 R7 2.67211 0.00119 0.00050 0.00203 0.00253 2.67464 R8 2.89904 -0.00004 0.00003 0.00041 0.00044 2.89947 R9 2.07845 0.00008 -0.00006 0.00037 0.00031 2.07876 R10 2.66266 0.00012 -0.00003 0.00006 0.00003 2.66270 R11 2.83930 0.00003 0.00019 0.00037 0.00055 2.83985 R12 2.07628 0.00004 -0.00010 0.00022 0.00012 2.07640 R13 2.71597 -0.00001 0.00003 -0.00155 -0.00153 2.71444 R14 2.04960 0.00005 -0.00004 0.00006 0.00002 2.04962 R15 2.71305 0.00054 0.00021 0.00228 0.00249 2.71554 R16 1.85173 -0.00005 0.00004 -0.00043 -0.00039 1.85134 R17 1.83329 -0.00006 -0.00003 -0.00020 -0.00022 1.83307 R18 2.54681 0.00012 0.00030 -0.00087 -0.00057 2.54625 R19 2.28719 0.00018 -0.00008 0.00029 0.00021 2.28740 R20 2.72579 -0.00017 -0.00013 -0.00003 -0.00016 2.72562 R21 2.06295 0.00021 0.00003 0.00028 0.00030 2.06326 R22 2.06712 0.00017 0.00009 0.00069 0.00079 2.06791 R23 2.05941 0.00002 -0.00010 0.00005 -0.00005 2.05936 R24 2.90919 0.00002 -0.00009 -0.00039 -0.00049 2.90871 R25 2.06616 0.00019 0.00031 -0.00087 -0.00056 2.06560 R26 2.70565 -0.00041 -0.00009 -0.00158 -0.00167 2.70398 R27 2.87242 0.00046 0.00053 0.00101 0.00154 2.87396 R28 2.92850 -0.00047 -0.00013 -0.00137 -0.00150 2.92700 R29 2.06877 -0.00006 -0.00036 0.00034 -0.00002 2.06876 R30 2.66700 0.00006 0.00020 -0.00104 -0.00084 2.66616 R31 2.67399 0.00056 -0.00001 0.00198 0.00197 2.67596 R32 2.89577 0.00002 -0.00019 -0.00032 -0.00051 2.89526 R33 2.07562 0.00032 0.00014 0.00039 0.00054 2.07616 R34 2.68280 0.00028 0.00008 0.00094 0.00102 2.68381 R35 2.96211 -0.00027 -0.00066 -0.00018 -0.00084 2.96127 R36 2.06411 0.00028 -0.00008 0.00095 0.00087 2.06499 R37 2.70660 0.00010 0.00018 -0.00125 -0.00107 2.70552 R38 2.05494 -0.00022 -0.00042 -0.00020 -0.00062 2.05432 R39 2.69640 0.00056 0.00050 0.00104 0.00154 2.69794 R40 1.83575 0.00027 -0.00010 -0.00097 -0.00107 1.83468 R41 1.84094 -0.00012 -0.00019 0.00057 0.00038 1.84132 R42 2.53043 -0.00019 -0.00010 -0.00155 -0.00165 2.52879 R43 2.29289 0.00028 -0.00006 0.00068 0.00062 2.29350 R44 2.72011 0.00014 0.00020 -0.00036 -0.00017 2.71995 R45 2.05918 0.00016 -0.00001 0.00050 0.00049 2.05967 R46 2.06472 0.00014 -0.00001 0.00043 0.00042 2.06515 R47 2.06488 0.00011 -0.00002 0.00033 0.00031 2.06519 R48 2.90942 0.00021 0.00066 -0.00223 -0.00157 2.90785 R49 2.07126 0.00011 -0.00004 -0.00003 -0.00007 2.07119 R50 2.71717 -0.00035 -0.00032 -0.00019 -0.00050 2.71667 R51 2.87412 0.00010 0.00019 0.00046 0.00065 2.87477 R52 2.93829 -0.00008 0.00050 -0.00215 -0.00166 2.93663 R53 2.06582 0.00007 -0.00011 0.00012 0.00001 2.06583 R54 2.70542 0.00016 0.00027 -0.00127 -0.00100 2.70442 R55 2.65055 0.00039 0.00001 0.00173 0.00174 2.65229 R56 2.90386 0.00003 -0.00019 0.00007 -0.00012 2.90374 R57 2.07476 0.00006 -0.00002 -0.00001 -0.00002 2.07474 R58 2.67227 -0.00022 -0.00032 0.00089 0.00057 2.67284 R59 2.96055 -0.00056 -0.00118 0.00362 0.00243 2.96298 R60 2.06071 0.00014 -0.00002 -0.00005 -0.00007 2.06064 R61 2.68584 0.00072 0.00060 -0.00029 0.00031 2.68614 R62 2.06655 0.00013 -0.00016 0.00099 0.00083 2.06738 R63 2.70113 -0.00001 0.00001 0.00012 0.00013 2.70126 R64 1.84217 -0.00021 0.00001 -0.00057 -0.00056 1.84161 R65 1.83508 -0.00019 -0.00007 -0.00072 -0.00079 1.83429 R66 2.54046 0.00000 -0.00020 0.00122 0.00102 2.54148 R67 2.28667 0.00001 -0.00007 -0.00051 -0.00058 2.28610 R68 2.72676 0.00005 0.00006 -0.00029 -0.00023 2.72653 R69 2.06424 0.00014 0.00001 0.00044 0.00045 2.06469 R70 2.06397 0.00014 0.00000 0.00044 0.00044 2.06441 R71 2.05872 0.00017 0.00000 0.00047 0.00047 2.05919 R72 2.92459 0.00002 0.00011 0.00016 0.00027 2.92487 R73 2.07095 0.00017 -0.00003 0.00037 0.00034 2.07129 R74 2.70346 -0.00035 -0.00010 -0.00040 -0.00050 2.70296 R75 2.92403 -0.00036 0.00013 -0.00064 -0.00051 2.92352 R76 2.91628 -0.00002 0.00011 -0.00097 -0.00085 2.91543 R77 2.07111 0.00012 0.00002 0.00018 0.00020 2.07131 R78 2.75590 -0.00014 0.00003 -0.00075 -0.00071 2.75519 R79 2.59348 0.00004 -0.00008 0.00035 0.00026 2.59374 R80 2.90957 0.00002 -0.00018 0.00021 0.00003 2.90960 R81 2.07644 0.00011 0.00008 0.00027 0.00035 2.07679 R82 2.68892 0.00002 -0.00003 0.00029 0.00026 2.68918 R83 2.89954 0.00015 0.00027 0.00026 0.00053 2.90007 R84 2.07106 0.00015 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1.70881 D103 1.75337 -0.00021 -0.00347 -0.00424 -0.00771 1.74566 D104 -2.49033 0.00008 -0.00281 0.00024 -0.00258 -2.49290 D105 -0.37900 -0.00006 -0.00431 -0.00048 -0.00479 -0.38380 D106 -0.30591 -0.00035 -0.00386 -0.00685 -0.01071 -0.31662 D107 1.73358 -0.00007 -0.00321 -0.00237 -0.00558 1.72800 D108 -2.43828 -0.00021 -0.00471 -0.00309 -0.00780 -2.44608 D109 1.77941 0.00028 -0.00181 0.03991 0.03811 1.81752 D110 -0.37347 0.00002 -0.00225 0.03863 0.03638 -0.33710 D111 -2.45748 0.00009 -0.00237 0.03968 0.03730 -2.42017 D112 2.55106 0.00003 -0.00256 0.03260 0.03005 2.58111 D113 -1.64556 0.00000 -0.00233 0.03134 0.02901 -1.61655 D114 0.47858 -0.00002 -0.00303 0.03775 0.03470 0.51329 D115 3.11805 0.00006 0.00088 0.00475 0.00563 3.12368 D116 0.00973 -0.00006 -0.00031 -0.00559 -0.00591 0.00382 D117 3.14068 0.00000 0.00032 -0.00643 -0.00611 3.13457 D118 -1.05328 -0.00003 0.00030 -0.00705 -0.00675 -1.06003 D119 1.05454 -0.00003 0.00024 -0.00702 -0.00677 1.04776 D120 -2.72900 0.00000 -0.00172 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1.59109 -0.00007 -0.00165 -0.00107 -0.00273 1.58836 D139 -0.45958 -0.00001 -0.00141 -0.00029 -0.00170 -0.46128 D140 -2.59788 0.00011 -0.00157 0.00206 0.00049 -2.59739 D141 -0.43817 -0.00002 -0.00204 -0.00118 -0.00322 -0.44139 D142 -2.48885 0.00004 -0.00179 -0.00039 -0.00218 -2.49103 D143 1.65604 0.00016 -0.00195 0.00196 0.00000 1.65604 D144 -2.56331 -0.00014 -0.00130 -0.00317 -0.00446 -2.56777 D145 1.66920 -0.00008 -0.00105 -0.00238 -0.00343 1.66577 D146 -0.46909 0.00003 -0.00121 -0.00003 -0.00124 -0.47034 D147 -0.71434 0.00014 0.00186 0.00284 0.00470 -0.70964 D148 -2.81373 0.00018 0.00132 0.00436 0.00568 -2.80806 D149 1.39458 0.00007 0.00150 0.00370 0.00520 1.39978 D150 -2.43307 -0.00011 -0.00199 -0.00660 -0.00859 -2.44167 D151 -0.29963 -0.00022 -0.00151 -0.00989 -0.01139 -0.31102 D152 1.70669 -0.00015 -0.00181 -0.00874 -0.01055 1.69614 D153 1.05007 -0.00006 0.00113 -0.00411 -0.00299 1.04708 D154 -3.13349 0.00003 0.00117 -0.00031 0.00086 -3.13263 D155 -1.11281 -0.00002 0.00156 0.00000 0.00156 -1.11125 D156 3.09280 -0.00012 0.00063 -0.00555 -0.00492 3.08789 D157 -1.09076 -0.00002 0.00068 -0.00175 -0.00107 -1.09183 D158 0.92992 -0.00007 0.00107 -0.00143 -0.00037 0.92955 D159 -1.08974 -0.00007 0.00109 -0.00663 -0.00555 -1.09528 D160 1.00988 0.00003 0.00113 -0.00283 -0.00170 1.00819 D161 3.03057 -0.00003 0.00152 -0.00252 -0.00100 3.02957 D162 1.11786 0.00005 -0.00045 0.00024 -0.00021 1.11765 D163 -3.05790 -0.00013 -0.00090 0.00170 0.00080 -3.05710 D164 -0.98666 0.00005 -0.00042 0.00199 0.00157 -0.98509 D165 -2.57829 0.00006 -0.00062 0.01056 0.00994 -2.56835 D166 -0.50151 0.00000 0.00014 0.00678 0.00692 -0.49459 D167 1.58154 0.00017 0.00013 0.00825 0.00838 1.58992 D168 1.60533 -0.00018 -0.00179 0.00647 0.00468 1.61001 D169 -2.60108 -0.00023 -0.00102 0.00268 0.00166 -2.59942 D170 -0.51804 -0.00006 -0.00103 0.00416 0.00312 -0.51491 D171 -0.44144 -0.00017 -0.00165 0.00378 0.00214 -0.43930 D172 1.63534 -0.00023 -0.00088 0.00000 -0.00088 1.63446 D173 -2.56480 -0.00005 -0.00090 0.00148 0.00058 -2.56422 D174 1.43365 0.00036 -0.00125 0.05037 0.04912 1.48277 D175 -0.71363 0.00012 -0.00068 0.05234 0.05165 -0.66198 D176 -2.79361 0.00028 -0.00012 0.05041 0.05029 -2.74332 D177 2.68994 -0.00005 -0.00106 -0.00379 -0.00486 2.68509 D178 -1.50666 -0.00019 -0.00112 -0.00302 -0.00414 -1.51080 D179 0.61121 -0.00015 -0.00116 -0.00291 -0.00408 0.60713 D180 3.11119 0.00034 0.00157 0.01215 0.01371 3.12489 D181 0.02957 -0.00035 0.00022 -0.01892 -0.01869 0.01088 D182 -1.06319 -0.00001 -0.00002 -0.00049 -0.00051 -1.06370 D183 1.04272 0.00001 0.00000 -0.00044 -0.00045 1.04227 D184 3.12925 0.00000 -0.00005 -0.00023 -0.00028 3.12897 D185 -2.57071 0.00004 0.00021 0.00537 0.00558 -2.56512 D186 1.59619 0.00003 0.00014 0.00387 0.00401 1.60020 D187 -0.49384 0.00003 0.00046 0.00466 0.00512 -0.48871 D188 1.69118 0.00000 0.00053 0.00444 0.00496 1.69615 D189 -0.42511 -0.00002 0.00045 0.00294 0.00339 -0.42172 D190 -2.51513 -0.00002 0.00077 0.00373 0.00450 -2.51063 D191 -0.51273 0.00014 0.00003 0.00647 0.00650 -0.50623 D192 -2.62902 0.00012 -0.00005 0.00497 0.00493 -2.62410 D193 1.56414 0.00012 0.00028 0.00576 0.00604 1.57018 D194 -0.68352 0.00001 -0.00068 -0.00113 -0.00181 -0.68532 D195 -2.73608 -0.00008 -0.00050 -0.00226 -0.00276 -2.73884 D196 1.54739 0.00007 -0.00032 -0.00234 -0.00267 1.54472 D197 2.47152 -0.00020 -0.00011 -0.01460 -0.01471 2.45681 D198 -0.70250 0.00006 0.00025 -0.00151 -0.00126 -0.70376 D199 -1.74103 -0.00010 -0.00013 -0.01376 -0.01389 -1.75491 D200 1.36813 0.00016 0.00024 -0.00068 -0.00044 1.36770 D201 0.23866 -0.00031 -0.00025 -0.01429 -0.01454 0.22412 D202 -2.93537 -0.00005 0.00011 -0.00120 -0.00109 -2.93646 D203 1.59742 0.00000 0.00005 0.00080 0.00085 1.59826 D204 -0.49877 -0.00005 0.00004 -0.00054 -0.00050 -0.49927 D205 -2.57113 -0.00002 -0.00012 0.00014 0.00002 -2.57110 D206 -0.46711 -0.00003 0.00010 -0.00014 -0.00004 -0.46715 D207 -2.56330 -0.00007 0.00010 -0.00148 -0.00138 -2.56468 D208 1.64753 -0.00005 -0.00007 -0.00079 -0.00086 1.64667 D209 -2.57302 0.00008 0.00059 0.00074 0.00133 -2.57169 D210 1.61398 0.00003 0.00059 -0.00060 -0.00001 1.61397 D211 -0.45838 0.00006 0.00042 0.00009 0.00051 -0.45787 D212 1.17460 0.00003 0.00056 -0.00042 0.00014 1.17474 D213 -0.91396 0.00002 0.00051 -0.00113 -0.00062 -0.91458 D214 -2.95086 -0.00003 0.00037 -0.00074 -0.00037 -2.95123 D215 0.58390 -0.00006 -0.00185 0.00661 0.00476 0.58867 D216 2.71664 -0.00003 -0.00145 0.00665 0.00520 2.72184 D217 -1.53164 -0.00001 -0.00158 0.00657 0.00499 -1.52665 D218 -0.59442 -0.00004 -0.00030 0.00115 0.00084 -0.59358 D219 1.43976 -0.00003 -0.00025 0.00067 0.00042 1.44018 D220 -2.83395 -0.00007 -0.00053 -0.00060 -0.00112 -2.83507 D221 1.49375 -0.00001 -0.00028 0.00193 0.00165 1.49540 D222 -2.75526 -0.00001 -0.00023 0.00146 0.00123 -2.75402 D223 -0.74577 -0.00004 -0.00051 0.00019 -0.00032 -0.74609 D224 -2.67640 0.00003 -0.00025 0.00168 0.00143 -2.67497 D225 -0.64223 0.00003 -0.00019 0.00120 0.00101 -0.64122 D226 1.36726 -0.00001 -0.00047 -0.00007 -0.00054 1.36672 D227 -2.98732 0.00002 -0.00061 0.00659 0.00598 -2.98134 D228 -0.86055 -0.00003 -0.00085 0.00646 0.00562 -0.85493 D229 1.24283 0.00004 -0.00081 0.00702 0.00621 1.24904 D230 -1.02451 -0.00005 0.00043 -0.00416 -0.00373 -1.02824 D231 1.06320 -0.00002 0.00016 -0.00325 -0.00309 1.06011 D232 -3.13548 0.00000 0.00009 -0.00424 -0.00415 -3.13963 D233 -3.05405 -0.00008 0.00037 -0.00388 -0.00350 -3.05755 D234 -0.96634 -0.00004 0.00011 -0.00297 -0.00286 -0.96920 D235 1.11817 -0.00002 0.00004 -0.00396 -0.00392 1.11424 D236 1.18860 -0.00012 0.00043 -0.00302 -0.00259 1.18601 D237 -3.00688 -0.00009 0.00016 -0.00211 -0.00195 -3.00883 D238 -0.92237 -0.00007 0.00009 -0.00311 -0.00301 -0.92538 D239 1.10702 -0.00009 -0.00113 0.00127 0.00014 1.10716 D240 -1.10238 -0.00005 -0.00120 -0.00060 -0.00179 -1.10417 D241 3.12655 -0.00010 -0.00127 0.00023 -0.00104 3.12552 D242 -0.01782 -0.00006 -0.00024 0.00375 0.00351 -0.01431 D243 -3.12729 -0.00032 -0.00062 -0.00920 -0.00982 -3.13711 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.162366 0.001800 NO RMS Displacement 0.043537 0.001200 NO Predicted change in Energy=-1.105375D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:22:29 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 -7.458680 -0.109954 0.977339 2 6 0 -5.953764 -0.065766 -0.860040 3 6 0 -6.710427 1.164496 -1.386881 4 6 0 -8.209776 0.953109 -1.138983 5 6 0 -8.444256 0.442069 0.254651 6 1 0 -6.550948 1.201450 -2.474664 7 1 0 -8.701821 1.927606 -1.263776 8 1 0 -9.418155 0.545873 0.720620 9 1 0 -6.312449 -0.948665 -1.403958 10 8 0 -6.178228 -0.273665 0.530924 11 8 0 -4.557851 -0.014168 -1.088088 12 8 0 -6.327269 2.363261 -0.753208 13 1 0 -5.460434 2.620376 -1.130405 14 8 0 -8.657493 0.032595 -2.146709 15 1 0 -9.508061 -0.332012 -1.855970 16 6 0 -7.689557 -0.568804 2.394565 17 8 0 -6.953491 -1.581918 2.891893 18 8 0 -8.519355 -0.029028 3.091157 19 6 0 -6.317837 -2.576160 2.062576 20 1 0 -6.284378 -3.475308 2.681045 21 1 0 -6.909082 -2.779375 1.164465 22 1 0 -5.309464 -2.277581 1.776867 23 6 0 -2.368937 -0.417852 -0.223172 24 6 0 -0.956127 1.372406 -0.854277 25 6 0 -1.850410 2.222532 0.082017 26 6 0 -3.326826 1.933007 -0.207330 27 6 0 -3.656044 0.408807 -0.052321 28 1 0 -1.815752 -0.415267 0.719576 29 1 0 -1.648253 3.282709 -0.123405 30 1 0 -3.936413 2.505423 0.496113 31 1 0 -4.088729 0.214299 0.925810 32 1 0 -0.753997 1.906342 -1.788359 33 8 0 -1.567323 0.165555 -1.254912 34 8 0 0.260122 1.162364 -0.160130 35 8 0 -1.636615 1.925097 1.454180 36 1 0 -0.677604 1.818206 1.561219 37 8 0 -3.643660 2.403130 -1.522004 38 1 0 -3.693406 1.612394 -2.089181 39 6 0 -2.682837 -1.876189 -0.519249 40 8 0 -2.103014 -2.339159 -1.632883 41 8 0 -3.380031 -2.542998 0.217148 42 6 0 -2.363086 -3.723878 -1.927161 43 1 0 -1.829502 -3.928099 -2.855346 44 1 0 -1.993653 -4.360950 -1.119736 45 1 0 -3.435674 -3.890941 -2.053543 46 6 0 2.643232 1.029630 -0.416333 47 6 0 3.518448 -1.008805 0.401694 48 6 0 2.637897 -1.664027 -0.698410 49 6 0 1.227802 -1.055474 -0.649293 50 6 0 1.283566 0.491946 -0.895927 51 1 0 3.372660 0.860321 -1.216676 52 1 0 2.560808 -2.734487 -0.466969 53 1 0 0.605252 -1.520217 -1.414483 54 1 0 1.174553 0.709135 -1.962607 55 1 0 3.466194 -1.575275 1.335206 56 8 0 3.053564 0.298691 0.751589 57 8 0 4.840225 -0.943858 -0.065841 58 8 0 3.159909 -1.464908 -1.997797 59 1 0 4.018216 -1.925516 -2.027294 60 8 0 0.626810 -1.374205 0.598796 61 1 0 0.916434 -0.707307 1.241882 62 6 0 2.617758 2.529805 -0.165218 63 8 0 3.189290 2.880298 1.000649 64 8 0 2.150836 3.308926 -0.964247 65 6 0 3.207206 4.297456 1.270960 66 1 0 3.774883 4.824222 0.500240 67 1 0 2.188330 4.690677 1.297239 68 1 0 3.685811 4.399977 2.244518 69 6 0 7.116285 -1.751816 0.085731 70 6 0 7.510626 0.553889 -0.521114 71 6 0 6.779518 1.131108 0.708709 72 6 0 6.295157 0.016982 1.654636 73 6 0 5.884222 -1.234041 0.866457 74 1 0 7.632557 -2.485991 0.714887 75 1 0 5.912428 1.707035 0.356232 76 1 0 7.151033 -0.261006 2.280612 77 1 0 5.541643 -2.011869 1.558278 78 1 0 6.800848 0.394397 -1.340989 79 8 0 8.091015 -0.737524 -0.173100 80 8 0 8.517410 1.365429 -0.981203 81 1 0 8.903678 1.804180 -0.199858 82 8 0 7.694222 1.990237 1.379745 83 1 0 7.289388 2.236820 2.226874 84 8 0 5.304478 0.492671 2.545351 85 1 0 4.525083 0.766156 2.019455 86 6 0 6.741037 -2.475357 -1.229210 87 8 0 7.575667 -2.204220 -2.239324 88 8 0 5.800463 -3.229462 -1.337502 89 1 0 8.245889 -1.574483 -1.890052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1341009 0.0224417 0.0213156 Leave Link 202 at Sat Mar 29 09:22:29 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 7769.0177554598 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 09:22:29 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= 1.03D-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= 685 695 706 712 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:22:33 2014, MaxMem= 1048576000 cpu: 29.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:22:33 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.005002 -0.003144 0.002427 Rot= 1.000000 0.000390 0.000045 -0.000021 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86121574579 Leave Link 401 at Sat Mar 29 09:22:40 2014, MaxMem= 1048576000 cpu: 52.4 (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= -2856.96220480289 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96220480289 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 3.47D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.360 Goal= None Shift= 0.000 GapD= 1.360 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.19D-04 MaxDP=7.74D-03 OVMax= 7.67D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.19D-04 CP: 1.00D+00 E= -2856.96842560948 Delta-E= -0.006220806586 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96842560948 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 3.47D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: -0.621D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.620D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=1.03D-03 DE=-6.22D-03 OVMax= 1.68D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.84D-05 CP: 1.00D+00 1.08D+00 E= -2856.96844922333 Delta-E= -0.000023613857 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96844922333 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-05 BMatP= 5.65D-05 IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01 Coeff-Com: -0.460D-01 0.619D+00 0.427D+00 Coeff-En: 0.000D+00 0.355D+00 0.645D+00 Coeff: -0.191D-01 0.465D+00 0.554D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.30D-03 DE=-2.36D-05 OVMax= 1.48D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.23D-06 CP: 1.00D+00 1.09D+00 3.45D-01 E= -2856.96848312000 Delta-E= -0.000033896667 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96848312000 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 5.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.161D-01 0.187D+00 0.382D+00 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.331D+00 0.669D+00 Coeff: -0.161D-01 0.187D+00 0.382D+00 0.447D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=7.40D-04 DE=-3.39D-05 OVMax= 8.23D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96836994881 Delta-E= 0.000113171194 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96836994881 IErMin= 1 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-06 BMatP= 7.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=7.40D-04 DE= 1.13D-04 OVMax= 5.00D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 E= -2856.96837233485 Delta-E= -0.000002386039 Rises=F Damp=F DIIS: error= 8.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96837233485 IErMin= 1 ErrMin= 6.18D-05 ErrMax= 8.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 7.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D+00 0.547D+00 Coeff: 0.453D+00 0.547D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=5.88D-04 DE=-2.39D-06 OVMax= 6.21D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.17D-06 CP: 1.00D+00 9.77D-01 E= -2856.96837418817 Delta-E= -0.000001853323 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96837418817 IErMin= 1 ErrMin= 6.18D-05 ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-06 BMatP= 5.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-02 0.433D+00 0.557D+00 Coeff: 0.988D-02 0.433D+00 0.557D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.93D-04 DE=-1.85D-06 OVMax= 3.10D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.83D-07 CP: 1.00D+00 9.96D-01 5.74D-01 E= -2856.96837679031 Delta-E= -0.000002602141 Rises=F Damp=F DIIS: error= 8.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96837679031 IErMin= 4 ErrMin= 8.25D-06 ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 3.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-02 0.258D+00 0.350D+00 0.397D+00 Coeff: -0.547D-02 0.258D+00 0.350D+00 0.397D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=2.94D-05 DE=-2.60D-06 OVMax= 3.49D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 9.97D-01 5.82D-01 4.56D-01 E= -2856.96837688988 Delta-E= -0.000000099566 Rises=F Damp=F DIIS: error= 6.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96837688988 IErMin= 5 ErrMin= 6.80D-07 ErrMax= 6.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.125D+00 0.171D+00 0.209D+00 0.498D+00 Coeff: -0.307D-02 0.125D+00 0.171D+00 0.209D+00 0.498D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=4.34D-06 DE=-9.96D-08 OVMax= 8.32D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.10D-08 CP: 1.00D+00 9.97D-01 5.81D-01 4.58D-01 7.72D-01 E= -2856.96837689121 Delta-E= -0.000000001335 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96837689121 IErMin= 6 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-03 0.342D-01 0.469D-01 0.620D-01 0.296D+00 0.562D+00 Coeff: -0.955D-03 0.342D-01 0.469D-01 0.620D-01 0.296D+00 0.562D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.35D-06 DE=-1.34D-09 OVMax= 4.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 9.97D-01 5.82D-01 4.57D-01 8.23D-01 CP: 7.61D-01 E= -2856.96837689111 Delta-E= 0.000000000106 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96837689121 IErMin= 7 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-04 0.182D-03 0.453D-03 0.379D-02 0.106D+00 0.371D+00 Coeff-Com: 0.518D+00 Coeff: -0.850D-04 0.182D-03 0.453D-03 0.379D-02 0.106D+00 0.371D+00 Coeff: 0.518D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.19D-09 MaxDP=8.52D-07 DE= 1.06D-10 OVMax= 1.21D-06 SCF Done: E(RB3LYP) = -2856.96837689 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0086 KE= 2.832479899449D+03 PE=-2.223041947035D+04 EE= 8.771953438550D+03 Leave Link 502 at Sat Mar 29 09:28:32 2014, MaxMem= 1048576000 cpu: 2806.3 (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 09:28:33 2014, MaxMem= 1048576000 cpu: 6.1 (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 09:28:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 09:30:16 2014, MaxMem= 1048576000 cpu: 822.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.42906582D+00-1.44043987D-01-1.22232393D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297779 -0.000186660 0.000286195 2 6 0.000056290 0.000197207 0.000160768 3 6 -0.000449895 -0.000261004 -0.000439940 4 6 0.000471644 0.000475330 0.000347782 5 6 -0.000184759 0.000061788 0.000019507 6 1 0.000006143 0.000031786 0.000112966 7 1 -0.000083317 -0.000052346 -0.000013327 8 1 -0.000006717 0.000027610 0.000003747 9 1 0.000061691 0.000036986 -0.000058497 10 8 -0.000435446 0.000022873 0.000049164 11 8 0.000166611 -0.000561144 0.000089467 12 8 0.000668125 0.000220917 0.000000200 13 1 -0.000211919 0.000070726 -0.000169982 14 8 -0.000129923 -0.000311787 -0.000169161 15 1 -0.000066859 -0.000103524 -0.000035069 16 6 -0.000663892 -0.000342891 -0.000365515 17 8 0.000285719 0.000040589 -0.000087940 18 8 0.000005171 0.000455432 0.000145114 19 6 -0.000147005 -0.000050688 -0.000060546 20 1 0.000026876 -0.000124215 -0.000028209 21 1 0.000167795 -0.000053011 0.000100348 22 1 -0.000043000 0.000043758 0.000077257 23 6 0.000169705 0.000177591 -0.000608310 24 6 -0.000570234 0.000533579 -0.000935815 25 6 0.000495569 -0.000136797 0.000296464 26 6 0.000114421 -0.000897572 0.000600942 27 6 0.000181272 0.000980797 -0.000164245 28 1 -0.000082161 0.000213309 0.000367200 29 1 -0.000115402 0.000168975 -0.000052753 30 1 -0.000035886 -0.000001458 0.000085040 31 1 0.000213598 -0.000043322 0.000042502 32 1 0.000142883 -0.000022544 0.000037018 33 8 -0.000049287 -0.000212501 0.000413220 34 8 -0.000546072 -0.000880147 0.000718469 35 8 -0.000665262 -0.000026218 -0.000176858 36 1 0.000852996 -0.000110708 0.000077538 37 8 -0.000296544 -0.000053039 -0.000227352 38 1 -0.000243442 0.000216953 -0.000079048 39 6 -0.000501531 -0.000170335 -0.000293992 40 8 0.000400902 0.000228327 -0.000093384 41 8 0.000222241 0.000033955 0.000205001 42 6 -0.000061722 -0.000197543 -0.000024678 43 1 0.000031787 0.000076780 0.000026528 44 1 -0.000017810 -0.000004424 0.000017164 45 1 0.000009403 0.000035119 0.000028960 46 6 0.001078156 -0.000238848 0.000415536 47 6 0.000362906 -0.000032039 0.000424140 48 6 -0.000075420 0.000035733 -0.000918121 49 6 0.000535447 0.001464638 -0.000518719 50 6 0.000277432 -0.000583770 -0.000340722 51 1 0.000145022 -0.000179612 -0.000306559 52 1 -0.000117721 0.000003222 0.000084303 53 1 -0.000259352 0.000074985 -0.000126119 54 1 -0.000163607 -0.000236510 0.000027316 55 1 -0.000069915 -0.000004158 -0.000008249 56 8 -0.000022612 0.000904561 -0.000433717 57 8 -0.000037838 -0.000003934 0.000089884 58 8 -0.000004281 -0.000058253 0.000378494 59 1 0.000055770 0.000040247 -0.000090262 60 8 -0.000271417 -0.000525571 0.001039380 61 1 -0.000074188 0.000190939 -0.000143448 62 6 -0.002103952 -0.000342857 0.001583532 63 8 0.000530030 -0.000177582 -0.000640597 64 8 0.000858844 0.000239169 -0.000670932 65 6 0.000042163 0.000136963 -0.000001298 66 1 0.000006637 0.000015168 0.000022145 67 1 -0.000015454 -0.000075277 -0.000017559 68 1 0.000015151 -0.000025064 -0.000007615 69 6 0.000383794 -0.000304208 -0.000141531 70 6 0.000193336 0.000130106 0.000017800 71 6 -0.000005192 -0.000028130 0.000127680 72 6 0.000084895 0.000057317 0.000140691 73 6 -0.000332747 -0.000006962 -0.000178813 74 1 0.000021253 -0.000009357 0.000033794 75 1 -0.000051354 -0.000026005 -0.000033000 76 1 0.000050167 -0.000037510 -0.000073970 77 1 -0.000075171 0.000067897 0.000102693 78 1 -0.000080950 0.000040554 -0.000026165 79 8 -0.000144804 -0.000058787 0.000087475 80 8 0.000093528 -0.000019380 -0.000073669 81 1 -0.000163526 0.000039220 -0.000039661 82 8 -0.000021382 0.000026672 -0.000034143 83 1 -0.000007371 0.000020738 0.000063305 84 8 0.000073121 0.000036338 -0.000060729 85 1 -0.000060721 -0.000138916 0.000075351 86 6 -0.000679476 0.000844677 0.000000698 87 8 0.000261780 -0.000077192 -0.000111485 88 8 0.000208844 -0.000492540 0.000052494 89 1 0.000119636 -0.000233191 0.000006428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103952 RMS 0.000349984 Leave Link 716 at Sat Mar 29 09:30:16 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 0.001532214 RMS 0.000221412 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 = .22141D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -4.47D-05 DEPred=-1.11D-04 R= 4.05D-01 Trust test= 4.05D-01 RLast= 1.81D-01 DXMaxT set to 1.70D+00 ITU= 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00189 0.00244 0.00321 0.00367 0.00440 Eigenvalues --- 0.00488 0.00519 0.00535 0.00565 0.00584 Eigenvalues --- 0.00680 0.00805 0.01036 0.01047 0.01116 Eigenvalues --- 0.01266 0.01273 0.01291 0.01342 0.01371 Eigenvalues --- 0.01377 0.01429 0.01440 0.01471 0.01474 Eigenvalues --- 0.01486 0.01519 0.01520 0.01574 0.01601 Eigenvalues --- 0.01633 0.01731 0.01874 0.02057 0.02137 Eigenvalues --- 0.02160 0.02203 0.02211 0.02436 0.02519 Eigenvalues --- 0.03016 0.03035 0.03067 0.03373 0.03627 Eigenvalues --- 0.03716 0.03918 0.04283 0.04311 0.04481 Eigenvalues --- 0.04516 0.04549 0.04615 0.04711 0.04724 Eigenvalues --- 0.04759 0.04799 0.04842 0.04883 0.04890 Eigenvalues --- 0.04908 0.05018 0.05112 0.05221 0.05232 Eigenvalues --- 0.05309 0.05454 0.05481 0.05627 0.05669 Eigenvalues --- 0.05728 0.05891 0.05978 0.06045 0.06151 Eigenvalues --- 0.06449 0.06558 0.06569 0.06669 0.06736 Eigenvalues --- 0.06794 0.06858 0.06904 0.07009 0.07052 Eigenvalues --- 0.07145 0.07380 0.07446 0.07576 0.07740 Eigenvalues --- 0.08264 0.08290 0.08550 0.08900 0.09203 Eigenvalues --- 0.09472 0.09701 0.10064 0.10232 0.10242 Eigenvalues --- 0.10345 0.10684 0.10686 0.10734 0.10777 Eigenvalues --- 0.11468 0.11589 0.12288 0.12316 0.13121 Eigenvalues --- 0.13299 0.15242 0.15537 0.15690 0.15790 Eigenvalues --- 0.15872 0.15975 0.15984 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16018 0.16026 0.16036 0.16051 Eigenvalues --- 0.16170 0.16189 0.16281 0.16488 0.16584 Eigenvalues --- 0.16852 0.17229 0.17368 0.17566 0.18271 Eigenvalues --- 0.18993 0.19238 0.19612 0.19756 0.20107 Eigenvalues --- 0.20286 0.20666 0.20710 0.21282 0.21601 Eigenvalues --- 0.21910 0.22922 0.23715 0.24142 0.24604 Eigenvalues --- 0.24870 0.24926 0.24953 0.24999 0.25009 Eigenvalues --- 0.25030 0.25065 0.25225 0.25435 0.25669 Eigenvalues --- 0.26194 0.26322 0.26651 0.26852 0.26979 Eigenvalues --- 0.27174 0.27405 0.27541 0.27744 0.27826 Eigenvalues --- 0.28003 0.28264 0.28449 0.28991 0.29500 Eigenvalues --- 0.30237 0.30369 0.30417 0.30476 0.30589 Eigenvalues --- 0.30608 0.30623 0.30677 0.30762 0.30774 Eigenvalues --- 0.30820 0.30866 0.30904 0.30978 0.31095 Eigenvalues --- 0.31158 0.31199 0.31375 0.31410 0.31573 Eigenvalues --- 0.31623 0.31711 0.31791 0.31851 0.31934 Eigenvalues --- 0.31939 0.31949 0.31975 0.32144 0.32355 Eigenvalues --- 0.33148 0.33551 0.33796 0.36942 0.37748 Eigenvalues --- 0.38522 0.38929 0.39975 0.40692 0.40753 Eigenvalues --- 0.40864 0.40998 0.41095 0.41268 0.41455 Eigenvalues --- 0.41836 0.42002 0.42391 0.42826 0.42937 Eigenvalues --- 0.43185 0.43459 0.43575 0.43737 0.44079 Eigenvalues --- 0.44572 0.46189 0.46756 0.47437 0.49330 Eigenvalues --- 0.49991 0.51834 0.52404 0.52641 0.53086 Eigenvalues --- 0.53343 0.53406 0.53434 0.53706 0.53754 Eigenvalues --- 0.53877 0.54133 0.54444 0.54651 0.54973 Eigenvalues --- 0.60853 0.66312 0.87583 0.89932 0.90200 Eigenvalues --- 0.90405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.58493564D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.33D-05 SmlDif= 1.00D-05 RMS Error= 0.6217606511D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.59906 0.70198 -0.17308 -0.10906 -0.01890 Iteration 1 RMS(Cart)= 0.01963517 RMS(Int)= 0.00005683 Iteration 2 RMS(Cart)= 0.00014901 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000839 ITry= 1 IFail=0 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53418 0.00003 -0.00010 0.00021 0.00011 2.53429 R2 2.58115 0.00021 -0.00013 0.00066 0.00053 2.58168 R3 2.84865 -0.00016 -0.00015 -0.00012 -0.00026 2.84839 R4 2.90529 0.00014 -0.00009 0.00047 0.00037 2.90567 R5 2.07355 -0.00002 -0.00010 0.00004 -0.00006 2.07349 R6 2.69138 0.00037 0.00000 0.00042 0.00042 2.69180 R7 2.67464 0.00034 -0.00047 0.00179 0.00132 2.67596 R8 2.89947 -0.00009 0.00006 -0.00022 -0.00016 2.89931 R9 2.07876 -0.00011 -0.00013 0.00010 -0.00002 2.07874 R10 2.66270 0.00030 -0.00006 0.00018 0.00011 2.66281 R11 2.83985 -0.00011 -0.00010 0.00011 0.00002 2.83987 R12 2.07640 -0.00001 -0.00008 0.00009 0.00000 2.07640 R13 2.71444 0.00047 0.00023 -0.00003 0.00020 2.71465 R14 2.04962 0.00001 -0.00007 0.00010 0.00003 2.04965 R15 2.71554 0.00029 -0.00040 0.00113 0.00074 2.71628 R16 1.85134 -0.00010 0.00007 -0.00010 -0.00004 1.85131 R17 1.83307 0.00009 0.00005 -0.00003 0.00002 1.83309 R18 2.54625 0.00027 0.00010 0.00014 0.00024 2.54648 R19 2.28740 0.00028 -0.00008 0.00025 0.00017 2.28757 R20 2.72562 0.00010 0.00015 -0.00018 -0.00004 2.72559 R21 2.06326 0.00009 -0.00021 0.00040 0.00019 2.06345 R22 2.06791 -0.00016 -0.00021 0.00020 -0.00001 2.06789 R23 2.05936 -0.00005 -0.00012 0.00010 -0.00002 2.05934 R24 2.90871 -0.00001 0.00014 -0.00065 -0.00051 2.90820 R25 2.06560 0.00027 0.00003 0.00034 0.00037 2.06597 R26 2.70398 -0.00036 0.00036 -0.00126 -0.00090 2.70308 R27 2.87396 0.00000 -0.00046 0.00089 0.00043 2.87440 R28 2.92700 -0.00021 0.00036 -0.00127 -0.00091 2.92609 R29 2.06876 -0.00002 -0.00005 -0.00004 -0.00009 2.06867 R30 2.66616 -0.00020 -0.00017 -0.00003 -0.00019 2.66597 R31 2.67596 0.00034 -0.00047 0.00107 0.00061 2.67657 R32 2.89526 0.00027 -0.00037 0.00093 0.00056 2.89583 R33 2.07616 0.00015 -0.00022 0.00056 0.00034 2.07650 R34 2.68381 -0.00003 -0.00026 0.00048 0.00022 2.68403 R35 2.96127 -0.00070 0.00051 -0.00167 -0.00116 2.96011 R36 2.06499 0.00008 -0.00037 0.00067 0.00029 2.06528 R37 2.70552 0.00045 0.00016 0.00028 0.00044 2.70596 R38 2.05432 -0.00004 0.00001 -0.00021 -0.00020 2.05412 R39 2.69794 0.00028 -0.00044 0.00134 0.00091 2.69885 R40 1.83468 0.00086 -0.00001 0.00041 0.00039 1.83507 R41 1.84132 -0.00012 -0.00003 0.00000 -0.00003 1.84130 R42 2.52879 0.00017 0.00028 -0.00061 -0.00033 2.52846 R43 2.29350 -0.00002 -0.00018 0.00029 0.00011 2.29362 R44 2.71995 0.00008 -0.00003 0.00012 0.00009 2.72004 R45 2.05967 -0.00002 -0.00021 0.00030 0.00009 2.05975 R46 2.06515 0.00000 -0.00018 0.00028 0.00010 2.06525 R47 2.06519 -0.00002 -0.00015 0.00019 0.00005 2.06524 R48 2.90785 0.00051 0.00042 0.00041 0.00083 2.90868 R49 2.07119 0.00035 -0.00012 0.00063 0.00051 2.07170 R50 2.71667 -0.00061 0.00018 -0.00101 -0.00082 2.71585 R51 2.87477 -0.00017 -0.00008 -0.00005 -0.00013 2.87464 R52 2.93663 0.00030 0.00049 -0.00007 0.00042 2.93705 R53 2.06583 0.00000 -0.00010 0.00009 -0.00001 2.06582 R54 2.70442 0.00013 0.00008 0.00019 0.00028 2.70469 R55 2.65229 -0.00018 -0.00036 0.00047 0.00011 2.65240 R56 2.90374 0.00001 -0.00001 -0.00031 -0.00032 2.90342 R57 2.07474 0.00002 -0.00005 0.00010 0.00006 2.07479 R58 2.67284 -0.00024 -0.00003 -0.00017 -0.00019 2.67265 R59 2.96298 -0.00120 -0.00008 -0.00229 -0.00238 2.96060 R60 2.06064 0.00020 -0.00012 0.00045 0.00033 2.06097 R61 2.68614 0.00101 -0.00035 0.00166 0.00132 2.68746 R62 2.06738 -0.00006 -0.00026 0.00031 0.00005 2.06744 R63 2.70126 -0.00009 0.00005 -0.00019 -0.00014 2.70112 R64 1.84161 0.00003 0.00019 -0.00023 -0.00004 1.84156 R65 1.83429 0.00001 0.00017 -0.00037 -0.00020 1.83410 R66 2.54148 -0.00032 -0.00017 0.00003 -0.00015 2.54133 R67 2.28610 0.00026 0.00003 -0.00001 0.00002 2.28611 R68 2.72653 0.00005 0.00000 0.00003 0.00004 2.72657 R69 2.06469 -0.00001 -0.00018 0.00028 0.00010 2.06479 R70 2.06441 -0.00001 -0.00018 0.00027 0.00009 2.06450 R71 2.05919 0.00000 -0.00021 0.00032 0.00011 2.05930 R72 2.92487 0.00026 -0.00007 0.00045 0.00038 2.92524 R73 2.07129 0.00003 -0.00020 0.00035 0.00015 2.07144 R74 2.70296 0.00003 0.00027 -0.00032 -0.00005 2.70290 R75 2.92352 0.00005 0.00034 -0.00042 -0.00008 2.92344 R76 2.91543 0.00008 0.00023 -0.00019 0.00005 2.91548 R77 2.07131 0.00006 -0.00013 0.00032 0.00018 2.07150 R78 2.75519 0.00018 0.00024 0.00002 0.00026 2.75545 R79 2.59374 0.00000 -0.00004 0.00003 -0.00002 2.59373 R80 2.90960 -0.00008 -0.00008 -0.00023 -0.00031 2.90929 R81 2.07679 0.00004 -0.00013 0.00029 0.00016 2.07695 R82 2.68918 0.00002 -0.00007 0.00016 0.00009 2.68927 R83 2.90007 -0.00002 -0.00015 0.00017 0.00002 2.90009 R84 2.07151 0.00001 -0.00020 0.00031 0.00011 2.07162 R85 2.67321 -0.00003 0.00018 -0.00034 -0.00016 2.67305 R86 2.07095 0.00004 -0.00023 0.00043 0.00021 2.07116 R87 1.84401 -0.00008 0.00000 -0.00005 -0.00005 1.84396 R88 1.83442 0.00007 0.00001 0.00004 0.00005 1.83447 R89 1.85041 -0.00003 0.00009 -0.00016 -0.00007 1.85034 R90 2.52860 0.00026 -0.00022 0.00048 0.00026 2.52886 R91 2.28733 0.00014 0.00005 -0.00002 0.00002 2.28736 R92 1.85901 -0.00006 -0.00005 -0.00001 -0.00006 1.85895 A1 2.16781 -0.00006 0.00022 -0.00047 -0.00025 2.16756 A2 2.11693 -0.00052 0.00008 -0.00108 -0.00100 2.11593 A3 1.99804 0.00058 -0.00031 0.00156 0.00125 1.99930 A4 1.88928 -0.00004 -0.00043 -0.00032 -0.00075 1.88853 A5 1.95403 0.00008 0.00016 -0.00053 -0.00038 1.95365 A6 1.98342 -0.00089 0.00044 -0.00013 0.00031 1.98373 A7 1.89141 -0.00010 -0.00044 -0.00013 -0.00057 1.89084 A8 1.84612 0.00018 0.00003 -0.00154 -0.00151 1.84461 A9 1.89455 0.00080 0.00019 0.00256 0.00275 1.89730 A10 1.89160 -0.00011 0.00036 -0.00145 -0.00110 1.89050 A11 1.86962 0.00009 -0.00021 0.00070 0.00049 1.87011 A12 1.97453 -0.00008 0.00016 -0.00006 0.00011 1.97464 A13 1.88186 -0.00004 -0.00008 0.00033 0.00025 1.88211 A14 1.88628 0.00032 -0.00016 0.00035 0.00019 1.88647 A15 1.95704 -0.00018 -0.00006 0.00008 0.00002 1.95706 A16 1.92747 0.00024 0.00016 -0.00057 -0.00041 1.92706 A17 1.87241 -0.00002 -0.00049 0.00169 0.00121 1.87361 A18 1.85409 -0.00004 0.00054 -0.00106 -0.00052 1.85357 A19 1.91458 0.00000 0.00005 0.00005 0.00010 1.91468 A20 1.96496 -0.00023 -0.00017 -0.00015 -0.00032 1.96465 A21 1.92740 0.00005 -0.00010 0.00009 0.00000 1.92740 A22 2.12360 0.00003 0.00009 -0.00034 -0.00025 2.12335 A23 2.05759 0.00000 0.00003 0.00001 0.00004 2.05763 A24 2.10130 -0.00003 -0.00012 0.00038 0.00026 2.10156 A25 2.03695 -0.00008 -0.00026 0.00032 0.00006 2.03701 A26 2.11010 0.00153 0.00048 0.00179 0.00227 2.11236 A27 1.86579 -0.00008 0.00019 0.00032 0.00051 1.86630 A28 1.87959 0.00017 0.00011 0.00035 0.00046 1.88005 A29 2.08542 0.00012 -0.00074 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-0.00614 1.58222 D139 -0.46128 0.00004 -0.00131 -0.00346 -0.00477 -0.46605 D140 -2.59739 0.00002 -0.00209 -0.00285 -0.00495 -2.60234 D141 -0.44139 -0.00010 -0.00111 -0.00597 -0.00708 -0.44847 D142 -2.49103 0.00001 -0.00157 -0.00415 -0.00572 -2.49675 D143 1.65604 -0.00001 -0.00235 -0.00354 -0.00589 1.65015 D144 -2.56777 -0.00006 -0.00011 -0.00619 -0.00630 -2.57407 D145 1.66577 0.00005 -0.00057 -0.00436 -0.00493 1.66084 D146 -0.47034 0.00003 -0.00135 -0.00376 -0.00511 -0.47545 D147 -0.70964 0.00021 0.00024 0.00647 0.00672 -0.70292 D148 -2.80806 0.00019 -0.00053 0.00677 0.00624 -2.80181 D149 1.39978 0.00008 -0.00023 0.00575 0.00552 1.40530 D150 -2.44167 0.00004 0.00227 -0.00212 0.00014 -2.44152 D151 -0.31102 0.00007 0.00353 -0.00378 -0.00026 -0.31128 D152 1.69614 0.00023 0.00317 -0.00250 0.00068 1.69683 D153 1.04708 0.00009 0.00068 0.00199 0.00266 1.04973 D154 -3.13263 -0.00001 -0.00050 0.00414 0.00363 -3.12901 D155 -1.11125 0.00001 -0.00037 0.00509 0.00471 -1.10655 D156 3.08789 0.00005 0.00148 -0.00017 0.00130 3.08919 D157 -1.09183 -0.00005 0.00030 0.00197 0.00227 -1.08956 D158 0.92955 -0.00003 0.00043 0.00292 0.00335 0.93291 D159 -1.09528 0.00012 0.00145 0.00074 0.00218 -1.09310 D160 1.00819 0.00001 0.00026 0.00289 0.00315 1.01134 D161 3.02957 0.00004 0.00040 0.00384 0.00424 3.03380 D162 1.11765 -0.00005 0.00006 -0.00113 -0.00107 1.11658 D163 -3.05710 0.00002 -0.00023 -0.00117 -0.00141 -3.05851 D164 -0.98509 -0.00003 -0.00069 -0.00021 -0.00090 -0.98599 D165 -2.56835 -0.00027 -0.00010 0.00317 0.00307 -2.56528 D166 -0.49459 -0.00003 0.00078 0.00239 0.00316 -0.49143 D167 1.58992 0.00000 -0.00018 0.00418 0.00400 1.59391 D168 1.61001 -0.00025 0.00133 -0.00079 0.00055 1.61055 D169 -2.59942 -0.00001 0.00221 -0.00157 0.00064 -2.59878 D170 -0.51491 0.00002 0.00126 0.00022 0.00148 -0.51344 D171 -0.43930 -0.00024 0.00158 -0.00147 0.00011 -0.43920 D172 1.63446 0.00000 0.00246 -0.00226 0.00020 1.63466 D173 -2.56422 0.00003 0.00150 -0.00046 0.00103 -2.56319 D174 1.48277 0.00015 -0.01163 0.02667 0.01503 1.49780 D175 -0.66198 0.00004 -0.01191 0.02866 0.01676 -0.64522 D176 -2.74332 0.00016 -0.01173 0.02877 0.01704 -2.72628 D177 2.68509 0.00017 0.00180 0.00219 0.00399 2.68907 D178 -1.51080 0.00020 0.00137 0.00148 0.00285 -1.50795 D179 0.60713 0.00007 0.00172 0.00113 0.00286 0.60999 D180 3.12489 -0.00045 -0.00830 -0.00594 -0.01423 3.11066 D181 0.01088 0.00052 0.00959 0.00562 0.01520 0.02608 D182 -1.06370 0.00000 0.00034 -0.00056 -0.00022 -1.06392 D183 1.04227 0.00001 0.00028 -0.00037 -0.00010 1.04218 D184 3.12897 -0.00002 0.00028 -0.00050 -0.00022 3.12875 D185 -2.56512 -0.00007 -0.00303 0.00011 -0.00292 -2.56805 D186 1.60020 -0.00007 -0.00256 -0.00008 -0.00264 1.59756 D187 -0.48871 0.00004 -0.00279 0.00086 -0.00193 -0.49065 D188 1.69615 -0.00005 -0.00279 -0.00013 -0.00292 1.69323 D189 -0.42172 -0.00004 -0.00231 -0.00032 -0.00263 -0.42435 D190 -2.51063 0.00007 -0.00254 0.00062 -0.00193 -2.51256 D191 -0.50623 -0.00011 -0.00349 0.00074 -0.00275 -0.50897 D192 -2.62410 -0.00010 -0.00302 0.00055 -0.00246 -2.62656 D193 1.57018 0.00001 -0.00325 0.00149 -0.00176 1.56842 D194 -0.68532 -0.00002 0.00159 -0.00052 0.00107 -0.68425 D195 -2.73884 0.00006 0.00202 -0.00096 0.00106 -2.73778 D196 1.54472 0.00010 0.00182 -0.00066 0.00116 1.54588 D197 2.45681 0.00026 0.00692 0.00274 0.00967 2.46648 D198 -0.70376 -0.00020 0.00091 -0.00645 -0.00554 -0.70930 D199 -1.75491 0.00026 0.00649 0.00358 0.01007 -1.74484 D200 1.36770 -0.00020 0.00048 -0.00561 -0.00513 1.36256 D201 0.22412 0.00032 0.00697 0.00327 0.01023 0.23435 D202 -2.93646 -0.00014 0.00096 -0.00592 -0.00497 -2.94142 D203 1.59826 -0.00001 -0.00062 0.00087 0.00024 1.59851 D204 -0.49927 0.00002 -0.00018 0.00050 0.00032 -0.49894 D205 -2.57110 0.00001 -0.00047 0.00051 0.00004 -2.57106 D206 -0.46715 0.00003 -0.00056 0.00098 0.00042 -0.46673 D207 -2.56468 0.00005 -0.00011 0.00061 0.00050 -2.56418 D208 1.64667 0.00004 -0.00040 0.00062 0.00022 1.64688 D209 -2.57169 -0.00006 -0.00083 0.00119 0.00036 -2.57133 D210 1.61397 -0.00003 -0.00039 0.00082 0.00044 1.61441 D211 -0.45787 -0.00004 -0.00067 0.00083 0.00016 -0.45771 D212 1.17474 0.00006 0.00002 0.00053 0.00055 1.17529 D213 -0.91458 0.00008 0.00006 0.00075 0.00081 -0.91377 D214 -2.95123 0.00006 0.00013 0.00058 0.00071 -2.95051 D215 0.58867 -0.00008 -0.00032 -0.00212 -0.00244 0.58623 D216 2.72184 -0.00010 -0.00039 -0.00208 -0.00247 2.71936 D217 -1.52665 -0.00007 -0.00033 -0.00211 -0.00244 -1.52908 D218 -0.59358 -0.00005 0.00002 -0.00224 -0.00223 -0.59580 D219 1.44018 0.00000 -0.00011 -0.00257 -0.00268 1.43751 D220 -2.83507 0.00004 0.00013 -0.00256 -0.00242 -2.83749 D221 1.49540 -0.00006 -0.00021 -0.00215 -0.00236 1.49304 D222 -2.75402 -0.00002 -0.00034 -0.00247 -0.00281 -2.75683 D223 -0.74609 0.00002 -0.00010 -0.00246 -0.00256 -0.74865 D224 -2.67497 -0.00008 -0.00021 -0.00190 -0.00211 -2.67708 D225 -0.64122 -0.00003 -0.00033 -0.00223 -0.00256 -0.64378 D226 1.36672 0.00001 -0.00009 -0.00222 -0.00231 1.36441 D227 -2.98134 0.00000 -0.00075 0.00241 0.00166 -2.97968 D228 -0.85493 0.00002 -0.00080 0.00171 0.00091 -0.85402 D229 1.24904 0.00000 -0.00103 0.00232 0.00128 1.25033 D230 -1.02824 0.00008 0.00223 0.00209 0.00432 -1.02392 D231 1.06011 0.00011 0.00171 0.00196 0.00366 1.06378 D232 -3.13963 0.00010 0.00182 0.00190 0.00372 -3.13591 D233 -3.05755 0.00005 0.00242 0.00231 0.00473 -3.05282 D234 -0.96920 0.00008 0.00190 0.00218 0.00407 -0.96512 D235 1.11424 0.00007 0.00201 0.00212 0.00413 1.11838 D236 1.18601 0.00009 0.00230 0.00223 0.00453 1.19054 D237 -3.00883 0.00012 0.00178 0.00210 0.00388 -3.00495 D238 -0.92538 0.00011 0.00189 0.00204 0.00394 -0.92145 D239 1.10716 0.00007 0.00028 0.00121 0.00149 1.10865 D240 -1.10417 0.00009 0.00058 0.00131 0.00189 -1.10229 D241 3.12552 0.00012 0.00046 0.00128 0.00173 3.12725 D242 -0.01431 0.00000 -0.00108 -0.00346 -0.00453 -0.01884 D243 -3.13711 0.00045 0.00487 0.00564 0.01051 -3.12660 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.103248 0.001800 NO RMS Displacement 0.019633 0.001200 NO Predicted change in Energy=-9.395727D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:30:16 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 -7.465278 -0.116604 0.984074 2 6 0 -5.956610 -0.071585 -0.850814 3 6 0 -6.712591 1.159221 -1.377941 4 6 0 -8.212146 0.944868 -1.134405 5 6 0 -8.449275 0.436028 0.259595 6 1 0 -6.550053 1.198621 -2.465174 7 1 0 -8.707289 1.917295 -1.263037 8 1 0 -9.423910 0.540649 0.723873 9 1 0 -6.315846 -0.953751 -1.395498 10 8 0 -6.183775 -0.280307 0.539816 11 8 0 -4.560177 -0.022160 -1.080498 12 8 0 -6.332749 2.357194 -0.740651 13 1 0 -5.466194 2.617738 -1.116084 14 8 0 -8.653601 0.020250 -2.141289 15 1 0 -9.503012 -0.348089 -1.851827 16 6 0 -7.700565 -0.575462 2.400423 17 8 0 -6.961725 -1.584075 2.903100 18 8 0 -8.527070 -0.030069 3.096713 19 6 0 -6.318289 -2.577756 2.079162 20 1 0 -6.281141 -3.474451 2.701154 21 1 0 -6.905899 -2.787801 1.180246 22 1 0 -5.310841 -2.274304 1.795376 23 6 0 -2.363345 -0.418601 -0.231632 24 6 0 -0.961501 1.383200 -0.854652 25 6 0 -1.856048 2.221623 0.091096 26 6 0 -3.332313 1.925460 -0.193852 27 6 0 -3.653842 0.399388 -0.047564 28 1 0 -1.807733 -0.420509 0.709921 29 1 0 -1.663223 3.284816 -0.108597 30 1 0 -3.941843 2.489930 0.516270 31 1 0 -4.078387 0.196595 0.932329 32 1 0 -0.762999 1.924898 -1.784980 33 8 0 -1.568888 0.176623 -1.261495 34 8 0 0.256868 1.171576 -0.164061 35 8 0 -1.632875 1.915496 1.459970 36 1 0 -0.672725 1.809619 1.559428 37 8 0 -3.656158 2.403106 -1.504354 38 1 0 -3.712962 1.615656 -2.075403 39 6 0 -2.668700 -1.876773 -0.538438 40 8 0 -2.093240 -2.325416 -1.659962 41 8 0 -3.350939 -2.556453 0.200294 42 6 0 -2.342508 -3.710136 -1.963680 43 1 0 -1.814624 -3.901175 -2.897964 44 1 0 -1.960069 -4.350241 -1.164680 45 1 0 -3.414514 -3.886414 -2.082466 46 6 0 2.641179 1.036975 -0.426792 47 6 0 3.508941 -1.001140 0.398716 48 6 0 2.630933 -1.653898 -0.705191 49 6 0 1.221569 -1.043991 -0.657137 50 6 0 1.278922 0.502123 -0.903593 51 1 0 3.369311 0.860744 -1.227189 52 1 0 2.551958 -2.724524 -0.475022 53 1 0 0.596875 -1.507539 -1.421553 54 1 0 1.166854 0.720187 -1.969807 55 1 0 3.449169 -1.566041 1.332722 56 8 0 3.049235 0.309660 0.743654 57 8 0 4.833151 -0.943789 -0.063068 58 8 0 3.156946 -1.453775 -2.002697 59 1 0 4.015255 -1.914454 -2.030194 60 8 0 0.622484 -1.361350 0.593009 61 1 0 0.902589 -0.685746 1.231046 62 6 0 2.623410 2.538313 -0.182458 63 8 0 3.209912 2.891507 0.975038 64 8 0 2.175773 3.317441 -0.992455 65 6 0 3.252460 4.310861 1.230784 66 1 0 3.822243 4.820856 0.450326 67 1 0 2.240046 4.720273 1.261134 68 1 0 3.740447 4.415404 2.199525 69 6 0 7.106292 -1.757815 0.098651 70 6 0 7.504127 0.547797 -0.506494 71 6 0 6.769960 1.125530 0.721297 72 6 0 6.283136 0.011039 1.665258 73 6 0 5.871556 -1.237910 0.874114 74 1 0 7.619441 -2.492083 0.730389 75 1 0 5.903894 1.701772 0.366556 76 1 0 7.138141 -0.269258 2.291499 77 1 0 5.523514 -2.015036 1.564170 78 1 0 6.796321 0.388744 -1.328286 79 8 0 8.082567 -0.744171 -0.156717 80 8 0 8.512807 1.358469 -0.963925 81 1 0 8.895689 1.798613 -0.181730 82 8 0 7.683066 1.984292 1.395077 83 1 0 7.276295 2.229695 2.241651 84 8 0 5.292407 0.486507 2.555902 85 1 0 4.513262 0.760504 2.029971 86 6 0 6.736199 -2.482001 -1.217347 87 8 0 7.582397 -2.221667 -2.220841 88 8 0 5.798684 -3.239589 -1.327956 89 1 0 8.252977 -1.593730 -1.869113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1338770 0.0224427 0.0213188 Leave Link 202 at Sat Mar 29 09:30:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7768.2253890816 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 09:30:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 694 699 710 713 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:30:20 2014, MaxMem= 1048576000 cpu: 29.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:30:20 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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.001095 -0.000801 0.001222 Rot= 1.000000 0.000043 0.000071 -0.000029 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= -2856.86113642760 Leave Link 401 at Sat Mar 29 09:30:27 2014, MaxMem= 1048576000 cpu: 52.4 (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= -2856.96716022613 DIIS: error= 6.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96716022613 IErMin= 1 ErrMin= 6.80D-04 ErrMax= 6.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-04 BMatP= 7.40D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.359 Goal= None Shift= 0.000 RMSDP=6.41D-05 MaxDP=4.79D-03 OVMax= 4.99D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.41D-05 CP: 1.00D+00 E= -2856.96849160583 Delta-E= -0.001331379703 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96849160583 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 7.40D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.478D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.477D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.58D-03 DE=-1.33D-03 OVMax= 1.97D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 1.06D+00 E= -2856.96847570969 Delta-E= 0.000015896148 Rises=F Damp=F DIIS: error= 3.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96849160583 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 3.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 1.91D-05 IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01 Coeff-Com: -0.504D-01 0.686D+00 0.364D+00 Coeff-En: 0.000D+00 0.650D+00 0.350D+00 Coeff: -0.181D-01 0.663D+00 0.355D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=1.41D-03 DE= 1.59D-05 OVMax= 1.72D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.59D-06 CP: 1.00D+00 1.07D+00 4.10D-01 E= -2856.96851116636 Delta-E= -0.000035456669 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96851116636 IErMin= 4 ErrMin= 6.58D-05 ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.194D+00 0.192D+00 0.632D+00 Coeff: -0.179D-01 0.194D+00 0.192D+00 0.632D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=2.21D-04 DE=-3.55D-05 OVMax= 3.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96842141477 Delta-E= 0.000089751587 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96842141477 IErMin= 1 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-06 BMatP= 6.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=2.21D-04 DE= 8.98D-05 OVMax= 2.61D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 E= -2856.96842694040 Delta-E= -0.000005525631 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96842694040 IErMin= 2 ErrMin= 2.53D-05 ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 6.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D+00 0.850D+00 Coeff: 0.150D+00 0.850D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=2.23D-04 DE=-5.53D-06 OVMax= 3.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 1.00D+00 E= -2856.96842621297 Delta-E= 0.000000727425 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96842694040 IErMin= 2 ErrMin= 2.53D-05 ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 8.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.595D+00 0.407D+00 Coeff: -0.228D-02 0.595D+00 0.407D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=1.65D-04 DE= 7.27D-07 OVMax= 2.46D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 1.01D+00 4.34D-01 E= -2856.96842757068 Delta-E= -0.000001357705 Rises=F Damp=F DIIS: error= 8.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96842757068 IErMin= 4 ErrMin= 8.51D-06 ErrMax= 8.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-08 BMatP= 8.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02 0.367D+00 0.267D+00 0.371D+00 Coeff: -0.549D-02 0.367D+00 0.267D+00 0.371D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=3.69D-05 DE=-1.36D-06 OVMax= 4.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.01D+00 4.33D-01 4.62D-01 E= -2856.96842761594 Delta-E= -0.000000045258 Rises=F Damp=F DIIS: error= 7.79D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96842761594 IErMin= 5 ErrMin= 7.79D-07 ErrMax= 7.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-10 BMatP= 5.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.161D+00 0.118D+00 0.189D+00 0.534D+00 Coeff: -0.267D-02 0.161D+00 0.118D+00 0.189D+00 0.534D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=3.70D-06 DE=-4.53D-08 OVMax= 3.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 1.01D+00 4.32D-01 4.64D-01 8.41D-01 E= -2856.96842761628 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96842761628 IErMin= 6 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 9.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-03 0.187D-01 0.144D-01 0.317D-01 0.277D+00 0.659D+00 Coeff: -0.411D-03 0.187D-01 0.144D-01 0.317D-01 0.277D+00 0.659D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.41D-06 DE=-3.42D-10 OVMax= 1.70D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.01D+00 4.32D-01 4.69D-01 8.87D-01 CP: 7.97D-01 E= -2856.96842761650 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96842761650 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-04-0.259D-02-0.153D-02 0.252D-02 0.117D+00 0.388D+00 Coeff-Com: 0.496D+00 Coeff: -0.227D-04-0.259D-02-0.153D-02 0.252D-02 0.117D+00 0.388D+00 Coeff: 0.496D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=7.54D-07 DE=-2.26D-10 OVMax= 9.32D-07 SCF Done: E(RB3LYP) = -2856.96842762 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0086 KE= 2.832472590551D+03 PE=-2.222879384694D+04 EE= 8.771127439687D+03 Leave Link 502 at Sat Mar 29 09:34:41 2014, MaxMem= 1048576000 cpu: 2024.5 (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 09:34:41 2014, MaxMem= 1048576000 cpu: 6.1 (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 09:34:41 2014, MaxMem= 1048576000 cpu: 0.2 (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 09:36:22 2014, MaxMem= 1048576000 cpu: 803.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.39071822D+00-1.31583760D-01-1.34259887D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045574 -0.000415929 -0.000152921 2 6 0.000008859 0.000101421 -0.000159516 3 6 -0.000284845 -0.000111361 -0.000229380 4 6 0.000389864 0.000497955 0.000365051 5 6 -0.000140129 -0.000033370 -0.000022500 6 1 0.000011310 -0.000030106 0.000098495 7 1 -0.000006310 -0.000049082 -0.000039603 8 1 -0.000001420 0.000002894 -0.000026514 9 1 0.000071591 0.000043719 -0.000057355 10 8 0.000045614 0.000052243 0.000173995 11 8 -0.000034269 -0.000369268 0.000420407 12 8 0.000283096 0.000129569 0.000040716 13 1 -0.000126152 0.000090657 -0.000095491 14 8 -0.000177436 -0.000288138 -0.000195075 15 1 -0.000054384 -0.000065450 -0.000011613 16 6 0.000619159 0.000935432 0.000433815 17 8 0.000065405 -0.000261108 -0.000347554 18 8 -0.000384099 -0.000169674 -0.000186961 19 6 -0.000362915 -0.000147560 0.000044739 20 1 0.000048602 -0.000060081 -0.000089570 21 1 0.000226761 -0.000045812 0.000091016 22 1 0.000074567 0.000027856 -0.000025394 23 6 -0.000107841 -0.000111923 -0.000391330 24 6 -0.000486107 0.000181940 -0.000807168 25 6 0.000178312 -0.000039781 0.000373633 26 6 -0.000086578 -0.000589612 0.000716140 27 6 -0.000023537 0.000880358 -0.000440967 28 1 -0.000025876 0.000131922 0.000101787 29 1 0.000023717 0.000061942 0.000082251 30 1 -0.000033600 0.000027623 -0.000040565 31 1 -0.000030118 -0.000135849 0.000126953 32 1 0.000100128 -0.000116981 0.000000474 33 8 0.000087221 0.000091690 0.000139657 34 8 0.000108420 -0.000306497 0.000562777 35 8 -0.000700782 0.000136630 -0.000294742 36 1 0.000658124 -0.000026043 0.000102696 37 8 -0.000158076 -0.000026394 -0.000260524 38 1 -0.000052416 0.000060939 -0.000039127 39 6 -0.000177155 -0.000341113 0.000638612 40 8 0.000273399 0.000193160 -0.000395393 41 8 -0.000142443 0.000261025 -0.000046919 42 6 -0.000037793 -0.000187463 0.000002215 43 1 -0.000008633 0.000049879 0.000048020 44 1 -0.000049329 0.000014752 -0.000003645 45 1 0.000041507 0.000024834 0.000026743 46 6 -0.000073057 -0.000165543 0.000612158 47 6 0.000300155 -0.000036581 0.000232162 48 6 -0.000107899 -0.000145185 -0.000532090 49 6 0.000421708 0.001096667 -0.000492087 50 6 0.000405784 -0.000388513 -0.000336686 51 1 0.000013898 0.000109458 -0.000154906 52 1 -0.000044745 0.000012780 0.000049272 53 1 -0.000075440 -0.000030799 -0.000039877 54 1 -0.000101568 -0.000189552 0.000085789 55 1 -0.000059636 -0.000001855 -0.000053078 56 8 -0.000077996 0.000467028 -0.000259970 57 8 -0.000048961 -0.000172707 0.000017645 58 8 0.000007052 -0.000082591 0.000290698 59 1 -0.000021734 0.000037427 -0.000032438 60 8 -0.000170105 -0.000631546 0.000742608 61 1 -0.000057753 0.000149518 -0.000075773 62 6 0.001181749 -0.000138627 -0.000072618 63 8 -0.000405556 -0.000175421 -0.000032537 64 8 -0.000664824 0.000056488 -0.000049120 65 6 0.000004265 0.000144330 0.000001493 66 1 -0.000014427 -0.000045759 0.000026229 67 1 0.000043708 -0.000023099 0.000007026 68 1 -0.000026801 -0.000018029 -0.000034789 69 6 -0.000123433 0.000267006 -0.000272958 70 6 0.000218674 0.000004959 -0.000136621 71 6 -0.000074510 0.000026271 0.000060221 72 6 0.000115405 0.000005026 0.000068439 73 6 -0.000068263 -0.000054599 -0.000024813 74 1 -0.000020904 -0.000031267 -0.000072459 75 1 0.000032612 -0.000081598 0.000015988 76 1 -0.000008462 -0.000016771 -0.000060913 77 1 -0.000063791 0.000049364 -0.000008099 78 1 -0.000014964 0.000014071 0.000015146 79 8 -0.000089645 -0.000064348 0.000147928 80 8 0.000072143 0.000028209 -0.000026398 81 1 -0.000111254 0.000035029 -0.000021637 82 8 -0.000013949 0.000030595 -0.000022331 83 1 0.000011649 0.000014338 0.000044153 84 8 -0.000145434 0.000043783 -0.000008719 85 1 0.000063207 0.000033239 -0.000046795 86 6 0.000365079 -0.000735575 0.000490466 87 8 0.000106018 0.000282071 -0.000154299 88 8 -0.000257667 0.000251132 -0.000073364 89 1 -0.000089317 0.000001330 -0.000042410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181749 RMS 0.000256525 Leave Link 716 at Sat Mar 29 09:36:22 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 0.000788081 RMS 0.000135680 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 = .13568D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -5.07D-05 DEPred=-9.40D-05 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-02 DXNew= 2.8541D+00 2.4636D-01 Trust test= 5.40D-01 RLast= 8.21D-02 DXMaxT set to 1.70D+00 ITU= 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00181 0.00261 0.00321 0.00408 0.00439 Eigenvalues --- 0.00490 0.00520 0.00549 0.00564 0.00653 Eigenvalues --- 0.00679 0.00789 0.01038 0.01063 0.01118 Eigenvalues --- 0.01235 0.01273 0.01291 0.01329 0.01372 Eigenvalues --- 0.01376 0.01405 0.01463 0.01471 0.01481 Eigenvalues --- 0.01488 0.01519 0.01524 0.01574 0.01601 Eigenvalues --- 0.01676 0.01868 0.01894 0.02060 0.02156 Eigenvalues --- 0.02198 0.02210 0.02223 0.02450 0.02480 Eigenvalues --- 0.03003 0.03058 0.03080 0.03621 0.03713 Eigenvalues --- 0.03725 0.04042 0.04278 0.04313 0.04484 Eigenvalues --- 0.04512 0.04558 0.04632 0.04720 0.04729 Eigenvalues --- 0.04755 0.04807 0.04848 0.04893 0.04904 Eigenvalues --- 0.05005 0.05054 0.05142 0.05231 0.05266 Eigenvalues --- 0.05366 0.05466 0.05570 0.05635 0.05681 Eigenvalues --- 0.05889 0.05965 0.05998 0.06070 0.06183 Eigenvalues --- 0.06455 0.06543 0.06581 0.06661 0.06740 Eigenvalues --- 0.06799 0.06872 0.06899 0.07007 0.07048 Eigenvalues --- 0.07140 0.07377 0.07441 0.07585 0.07807 Eigenvalues --- 0.08266 0.08348 0.08556 0.08912 0.09214 Eigenvalues --- 0.09458 0.09700 0.10066 0.10233 0.10243 Eigenvalues --- 0.10341 0.10687 0.10687 0.10725 0.10749 Eigenvalues --- 0.11466 0.11549 0.12281 0.12289 0.13125 Eigenvalues --- 0.13320 0.15163 0.15523 0.15636 0.15765 Eigenvalues --- 0.15865 0.15972 0.15991 0.15994 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16016 0.16019 0.16041 0.16071 Eigenvalues --- 0.16161 0.16184 0.16320 0.16498 0.16588 Eigenvalues --- 0.16879 0.17302 0.17466 0.17590 0.18370 Eigenvalues --- 0.18974 0.19248 0.19620 0.19726 0.20100 Eigenvalues --- 0.20274 0.20656 0.20812 0.21343 0.21596 Eigenvalues --- 0.21894 0.23029 0.23746 0.24163 0.24549 Eigenvalues --- 0.24922 0.24941 0.24973 0.24997 0.25020 Eigenvalues --- 0.25024 0.25070 0.25272 0.25431 0.25679 Eigenvalues --- 0.26206 0.26265 0.26695 0.26917 0.27095 Eigenvalues --- 0.27195 0.27486 0.27572 0.27743 0.27821 Eigenvalues --- 0.27990 0.28308 0.28446 0.29045 0.29668 Eigenvalues --- 0.30253 0.30369 0.30442 0.30480 0.30592 Eigenvalues --- 0.30617 0.30634 0.30710 0.30751 0.30779 Eigenvalues --- 0.30823 0.30866 0.30903 0.30999 0.31094 Eigenvalues --- 0.31158 0.31199 0.31313 0.31392 0.31586 Eigenvalues --- 0.31625 0.31706 0.31791 0.31854 0.31934 Eigenvalues --- 0.31939 0.31947 0.31954 0.32171 0.32510 Eigenvalues --- 0.33170 0.33546 0.33860 0.36885 0.37703 Eigenvalues --- 0.38436 0.38994 0.40019 0.40681 0.40747 Eigenvalues --- 0.40857 0.40998 0.41114 0.41216 0.41354 Eigenvalues --- 0.41937 0.42137 0.42447 0.42895 0.42939 Eigenvalues --- 0.43138 0.43523 0.43589 0.43936 0.44207 Eigenvalues --- 0.44580 0.46051 0.46724 0.47373 0.49886 Eigenvalues --- 0.50485 0.51835 0.52570 0.52636 0.53090 Eigenvalues --- 0.53342 0.53416 0.53436 0.53706 0.53753 Eigenvalues --- 0.53895 0.54133 0.54426 0.54706 0.54898 Eigenvalues --- 0.60942 0.66761 0.87499 0.89940 0.90199 Eigenvalues --- 0.90457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.12147424D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.27D-04 SmlDif= 1.00D-05 RMS Error= 0.3922087775D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.63679 0.23692 0.16404 -0.05470 0.01696 Iteration 1 RMS(Cart)= 0.02606587 RMS(Int)= 0.00006049 Iteration 2 RMS(Cart)= 0.00018646 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000154 ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53429 0.00010 -0.00006 0.00013 0.00007 2.53436 R2 2.58168 -0.00033 -0.00028 -0.00005 -0.00034 2.58135 R3 2.84839 -0.00022 -0.00002 -0.00053 -0.00055 2.84784 R4 2.90567 0.00011 -0.00016 0.00062 0.00046 2.90613 R5 2.07349 -0.00003 0.00004 -0.00044 -0.00041 2.07309 R6 2.69180 -0.00014 -0.00010 0.00025 0.00015 2.69194 R7 2.67596 -0.00042 -0.00078 0.00031 -0.00047 2.67549 R8 2.89931 -0.00009 0.00002 -0.00017 -0.00015 2.89916 R9 2.07874 -0.00010 -0.00002 -0.00041 -0.00043 2.07831 R10 2.66281 0.00021 -0.00005 0.00030 0.00025 2.66306 R11 2.83987 0.00001 -0.00006 0.00024 0.00019 2.84005 R12 2.07640 -0.00004 -0.00001 -0.00035 -0.00036 2.07604 R13 2.71465 0.00044 0.00011 0.00081 0.00092 2.71556 R14 2.04965 -0.00001 -0.00001 -0.00012 -0.00013 2.04952 R15 2.71628 -0.00014 -0.00055 0.00020 -0.00035 2.71593 R16 1.85131 -0.00005 0.00005 -0.00005 0.00000 1.85131 R17 1.83309 0.00007 0.00001 0.00009 0.00011 1.83320 R18 2.54648 0.00028 0.00002 0.00052 0.00053 2.54701 R19 2.28757 0.00008 -0.00009 -0.00004 -0.00013 2.28745 R20 2.72559 0.00016 0.00003 0.00012 0.00015 2.72574 R21 2.06345 0.00000 -0.00010 -0.00002 -0.00012 2.06333 R22 2.06789 -0.00018 -0.00008 -0.00040 -0.00048 2.06741 R23 2.05934 0.00008 0.00002 -0.00008 -0.00006 2.05928 R24 2.90820 -0.00018 0.00023 -0.00082 -0.00059 2.90761 R25 2.06597 0.00007 -0.00005 0.00035 0.00031 2.06628 R26 2.70308 0.00001 0.00053 -0.00072 -0.00018 2.70290 R27 2.87440 -0.00005 -0.00031 0.00060 0.00030 2.87469 R28 2.92609 0.00034 0.00055 -0.00007 0.00048 2.92657 R29 2.06867 -0.00004 0.00002 -0.00064 -0.00062 2.06805 R30 2.66597 -0.00015 0.00020 -0.00024 -0.00004 2.66592 R31 2.67657 0.00062 -0.00042 0.00109 0.00067 2.67723 R32 2.89583 0.00024 -0.00015 0.00058 0.00043 2.89626 R33 2.07650 0.00005 -0.00016 0.00020 0.00004 2.07654 R34 2.68403 -0.00021 -0.00020 0.00003 -0.00016 2.68387 R35 2.96011 -0.00062 0.00045 -0.00201 -0.00156 2.95855 R36 2.06528 0.00001 -0.00020 -0.00007 -0.00026 2.06502 R37 2.70596 0.00033 -0.00003 0.00087 0.00084 2.70680 R38 2.05412 0.00015 0.00014 -0.00021 -0.00007 2.05405 R39 2.69885 0.00036 -0.00046 0.00133 0.00087 2.69972 R40 1.83507 0.00066 -0.00001 0.00089 0.00087 1.83594 R41 1.84130 -0.00003 -0.00005 -0.00014 -0.00019 1.84111 R42 2.52846 0.00035 0.00033 -0.00001 0.00032 2.52878 R43 2.29362 -0.00010 -0.00011 -0.00015 -0.00027 2.29335 R44 2.72004 0.00008 0.00000 0.00031 0.00031 2.72035 R45 2.05975 -0.00005 -0.00008 -0.00020 -0.00029 2.05947 R46 2.06525 -0.00003 -0.00008 -0.00014 -0.00022 2.06503 R47 2.06524 -0.00005 -0.00005 -0.00020 -0.00025 2.06499 R48 2.90868 -0.00002 -0.00009 0.00141 0.00132 2.91000 R49 2.07170 0.00010 -0.00017 0.00026 0.00009 2.07179 R50 2.71585 -0.00043 0.00034 -0.00117 -0.00083 2.71501 R51 2.87464 -0.00022 -0.00003 -0.00018 -0.00021 2.87443 R52 2.93705 0.00019 0.00006 0.00083 0.00089 2.93795 R53 2.06582 -0.00004 0.00000 -0.00033 -0.00033 2.06549 R54 2.70469 0.00016 0.00006 0.00066 0.00072 2.70541 R55 2.65240 -0.00011 -0.00024 -0.00020 -0.00044 2.65196 R56 2.90342 0.00001 0.00012 -0.00046 -0.00034 2.90308 R57 2.07479 0.00000 -0.00001 -0.00017 -0.00018 2.07461 R58 2.67265 -0.00024 -0.00003 -0.00057 -0.00060 2.67205 R59 2.96060 -0.00047 0.00053 -0.00353 -0.00300 2.95761 R60 2.06097 0.00008 -0.00011 0.00008 -0.00003 2.06094 R61 2.68746 0.00079 -0.00047 0.00219 0.00172 2.68918 R62 2.06744 -0.00011 -0.00012 -0.00043 -0.00055 2.06689 R63 2.70112 -0.00017 0.00005 -0.00032 -0.00027 2.70085 R64 1.84156 -0.00004 0.00008 -0.00003 0.00005 1.84162 R65 1.83410 0.00004 0.00016 -0.00010 0.00006 1.83416 R66 2.54133 -0.00021 -0.00008 -0.00055 -0.00063 2.54071 R67 2.28611 0.00031 0.00006 0.00000 0.00007 2.28618 R68 2.72657 0.00006 0.00002 0.00018 0.00020 2.72677 R69 2.06479 -0.00005 -0.00008 -0.00016 -0.00024 2.06455 R70 2.06450 -0.00005 -0.00008 -0.00016 -0.00024 2.06426 R71 2.05930 -0.00004 -0.00009 -0.00017 -0.00026 2.05904 R72 2.92524 0.00002 -0.00015 0.00035 0.00020 2.92544 R73 2.07144 -0.00003 -0.00008 -0.00018 -0.00026 2.07118 R74 2.70290 0.00003 0.00007 -0.00004 0.00003 2.70293 R75 2.92344 -0.00012 0.00009 -0.00011 -0.00001 2.92343 R76 2.91548 0.00008 0.00009 0.00031 0.00039 2.91587 R77 2.07150 -0.00001 -0.00008 -0.00008 -0.00016 2.07134 R78 2.75545 0.00005 0.00001 0.00024 0.00025 2.75570 R79 2.59373 0.00002 -0.00003 -0.00015 -0.00018 2.59354 R80 2.90929 -0.00003 0.00009 -0.00031 -0.00022 2.90907 R81 2.07695 -0.00007 -0.00009 -0.00012 -0.00021 2.07674 R82 2.68927 0.00004 -0.00007 0.00009 0.00002 2.68929 R83 2.90009 0.00003 -0.00005 0.00024 0.00019 2.90027 R84 2.07162 -0.00004 -0.00009 -0.00026 -0.00035 2.07127 R85 2.67305 0.00005 0.00010 0.00007 0.00017 2.67322 R86 2.07116 -0.00002 -0.00013 -0.00008 -0.00020 2.07096 R87 1.84396 -0.00004 0.00002 -0.00003 -0.00001 1.84395 R88 1.83447 0.00004 -0.00002 0.00011 0.00009 1.83456 R89 1.85034 -0.00002 0.00004 -0.00006 -0.00002 1.85031 R90 2.52886 0.00022 -0.00013 0.00023 0.00010 2.52896 R91 2.28736 0.00005 0.00003 -0.00015 -0.00012 2.28723 R92 1.85895 -0.00007 0.00001 -0.00014 -0.00013 1.85882 A1 2.16756 0.00010 0.00019 -0.00024 -0.00005 2.16750 A2 2.11593 0.00013 0.00046 -0.00047 -0.00001 2.11592 A3 1.99930 -0.00023 -0.00064 0.00069 0.00005 1.99935 A4 1.88853 -0.00008 0.00020 -0.00014 0.00006 1.88859 A5 1.95365 0.00020 0.00017 -0.00020 -0.00004 1.95361 A6 1.98373 0.00032 -0.00009 0.00129 0.00120 1.98493 A7 1.89084 0.00001 0.00007 -0.00013 -0.00006 1.89079 A8 1.84461 -0.00003 0.00065 -0.00132 -0.00068 1.84393 A9 1.89730 -0.00043 -0.00095 0.00038 -0.00057 1.89673 A10 1.89050 -0.00015 0.00052 -0.00086 -0.00034 1.89016 A11 1.87011 0.00004 -0.00024 0.00037 0.00013 1.87023 A12 1.97464 0.00008 -0.00004 -0.00009 -0.00013 1.97451 A13 1.88211 0.00008 -0.00012 0.00020 0.00008 1.88219 A14 1.88647 0.00005 -0.00012 0.00050 0.00038 1.88685 A15 1.95706 -0.00009 0.00002 -0.00015 -0.00013 1.95693 A16 1.92706 0.00005 0.00031 0.00027 0.00059 1.92764 A17 1.87361 -0.00003 -0.00057 0.00144 0.00087 1.87448 A18 1.85357 0.00010 0.00034 -0.00070 -0.00036 1.85322 A19 1.91468 0.00007 0.00003 0.00037 0.00040 1.91508 A20 1.96465 -0.00018 -0.00011 -0.00093 -0.00105 1.96360 A21 1.92740 0.00000 -0.00002 -0.00037 -0.00038 1.92702 A22 2.12335 -0.00006 0.00013 -0.00024 -0.00011 2.12324 A23 2.05763 0.00005 0.00003 0.00000 0.00003 2.05766 A24 2.10156 0.00001 -0.00017 0.00032 0.00015 2.10171 A25 2.03701 -0.00011 -0.00027 -0.00009 -0.00036 2.03665 A26 2.11236 -0.00004 -0.00052 0.00063 0.00010 2.11247 A27 1.86630 0.00003 -0.00008 0.00004 -0.00004 1.86626 A28 1.88005 0.00009 -0.00012 0.00048 0.00036 1.88040 A29 2.08609 -0.00031 -0.00073 -0.00011 -0.00083 2.08526 A30 2.10587 0.00002 0.00032 -0.00021 0.00011 2.10599 A31 2.09094 0.00030 0.00047 0.00036 0.00084 2.09178 A32 2.14977 0.00031 -0.00027 0.00070 0.00043 2.15020 A33 1.82920 0.00017 0.00018 0.00050 0.00067 1.82987 A34 1.94116 0.00023 0.00013 0.00079 0.00092 1.94209 A35 1.94909 -0.00009 0.00003 -0.00053 -0.00050 1.94860 A36 1.90558 -0.00011 -0.00011 -0.00024 -0.00035 1.90523 A37 1.92363 -0.00007 0.00010 -0.00043 -0.00033 1.92330 A38 1.91341 -0.00012 -0.00031 -0.00008 -0.00039 1.91303 A39 1.90084 -0.00008 0.00112 -0.00258 -0.00146 1.89938 A40 1.90781 0.00003 -0.00086 0.00047 -0.00040 1.90742 A41 1.94478 -0.00022 -0.00058 0.00108 0.00050 1.94529 A42 1.91615 0.00002 -0.00076 0.00127 0.00051 1.91666 A43 1.84841 0.00007 0.00050 -0.00067 -0.00017 1.84825 A44 1.94463 0.00018 0.00064 0.00033 0.00097 1.94561 A45 1.93467 0.00010 -0.00021 0.00191 0.00170 1.93636 A46 1.97198 -0.00008 0.00007 -0.00078 -0.00072 1.97127 A47 1.85464 -0.00002 0.00020 -0.00087 -0.00067 1.85398 A48 1.82989 0.00000 -0.00045 0.00172 0.00127 1.83116 A49 1.90956 -0.00015 0.00019 -0.00051 -0.00031 1.90925 A50 1.96402 0.00013 0.00019 -0.00139 -0.00120 1.96282 A51 1.91594 -0.00006 -0.00002 -0.00039 -0.00041 1.91553 A52 1.88760 0.00004 -0.00060 0.00147 0.00088 1.88848 A53 1.96186 0.00006 0.00042 -0.00102 -0.00060 1.96126 A54 1.89891 -0.00001 0.00140 -0.00272 -0.00131 1.89760 A55 1.86390 0.00003 -0.00054 0.00001 -0.00053 1.86338 A56 1.93490 -0.00006 -0.00060 0.00250 0.00189 1.93680 A57 1.94837 -0.00002 -0.00070 0.00056 -0.00015 1.94822 A58 1.89299 0.00005 0.00033 0.00020 0.00053 1.89351 A59 1.90031 0.00006 0.00059 -0.00135 -0.00075 1.89956 A60 1.90501 0.00004 0.00056 -0.00017 0.00039 1.90540 A61 1.94338 -0.00008 -0.00010 0.00041 0.00031 1.94369 A62 1.87155 -0.00005 -0.00066 0.00034 -0.00032 1.87123 A63 1.86180 -0.00026 -0.00057 0.00015 -0.00042 1.86138 A64 1.92627 0.00020 -0.00020 0.00193 0.00173 1.92800 A65 1.92498 0.00007 -0.00019 0.00085 0.00065 1.92564 A66 1.91191 0.00015 0.00035 -0.00167 -0.00132 1.91059 A67 1.91365 -0.00008 0.00021 -0.00109 -0.00088 1.91277 A68 1.92422 -0.00008 0.00038 -0.00019 0.00018 1.92440 A69 1.96859 0.00000 -0.00084 -0.00041 -0.00125 1.96734 A70 2.01879 -0.00012 -0.00021 0.00089 0.00068 2.01947 A71 1.85206 0.00005 0.00053 -0.00163 -0.00110 1.85096 A72 1.85457 0.00014 0.00013 0.00091 0.00105 1.85562 A73 1.98687 -0.00015 -0.00020 -0.00030 -0.00050 1.98637 A74 2.12576 -0.00014 0.00032 -0.00054 -0.00022 2.12554 A75 2.17021 0.00029 -0.00010 0.00093 0.00083 2.17104 A76 2.00971 -0.00016 -0.00023 -0.00009 -0.00033 2.00939 A77 1.83963 -0.00006 0.00007 -0.00025 -0.00018 1.83945 A78 1.92687 0.00003 0.00012 -0.00002 0.00009 1.92696 A79 1.92621 -0.00004 -0.00002 -0.00016 -0.00018 1.92603 A80 1.93321 0.00004 0.00003 0.00016 0.00019 1.93340 A81 1.93224 0.00004 -0.00012 0.00026 0.00014 1.93238 A82 1.90524 -0.00001 -0.00007 0.00001 -0.00006 1.90518 A83 1.88157 0.00000 0.00044 -0.00085 -0.00041 1.88117 A84 1.90468 0.00010 0.00014 0.00058 0.00072 1.90540 A85 1.96315 -0.00026 -0.00083 0.00071 -0.00012 1.96303 A86 1.90145 0.00004 0.00000 0.00050 0.00050 1.90195 A87 1.85842 0.00009 0.00037 -0.00083 -0.00046 1.85796 A88 1.95193 0.00005 -0.00007 -0.00017 -0.00024 1.95169 A89 1.93791 0.00003 0.00020 -0.00004 0.00016 1.93808 A90 1.95451 -0.00008 -0.00027 0.00032 0.00005 1.95457 A91 1.89278 -0.00003 0.00042 -0.00065 -0.00024 1.89255 A92 1.82325 0.00000 -0.00029 0.00018 -0.00012 1.82314 A93 1.93242 0.00000 -0.00011 0.00029 0.00018 1.93261 A94 1.92292 0.00008 0.00002 -0.00005 -0.00003 1.92289 A95 1.90632 -0.00004 0.00053 -0.00159 -0.00106 1.90526 A96 1.87683 0.00005 0.00025 -0.00046 -0.00021 1.87662 A97 1.96283 -0.00007 -0.00023 0.00010 -0.00013 1.96270 A98 1.89078 -0.00004 0.00016 -0.00036 -0.00020 1.89058 A99 1.88987 0.00009 -0.00080 0.00160 0.00080 1.89067 A100 1.93591 0.00001 0.00013 0.00063 0.00076 1.93668 A101 1.93184 0.00002 -0.00031 -0.00017 -0.00047 1.93137 A102 1.91216 -0.00001 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1.64908 D209 -2.57133 -0.00004 -0.00035 0.00173 0.00137 -2.56996 D210 1.61441 -0.00002 -0.00022 0.00206 0.00184 1.61625 D211 -0.45771 -0.00003 -0.00020 0.00175 0.00155 -0.45616 D212 1.17529 0.00000 -0.00015 0.00023 0.00007 1.17536 D213 -0.91377 0.00003 -0.00016 0.00076 0.00060 -0.91317 D214 -2.95051 -0.00003 -0.00017 0.00050 0.00033 -2.95018 D215 0.58623 -0.00007 0.00017 -0.00462 -0.00445 0.58178 D216 2.71936 -0.00008 0.00016 -0.00471 -0.00455 2.71482 D217 -1.52908 -0.00003 0.00017 -0.00478 -0.00461 -1.53369 D218 -0.59580 -0.00003 0.00069 -0.00275 -0.00206 -0.59786 D219 1.43751 -0.00002 0.00087 -0.00281 -0.00194 1.43557 D220 -2.83749 0.00002 0.00094 -0.00245 -0.00150 -2.83900 D221 1.49304 -0.00003 0.00063 -0.00301 -0.00237 1.49067 D222 -2.75683 -0.00002 0.00082 -0.00306 -0.00225 -2.75908 D223 -0.74865 0.00002 0.00088 -0.00270 -0.00181 -0.75046 D224 -2.67708 -0.00003 0.00060 -0.00299 -0.00239 -2.67947 D225 -0.64378 -0.00003 0.00078 -0.00305 -0.00226 -0.64604 D226 1.36441 0.00001 0.00085 -0.00268 -0.00183 1.36258 D227 -2.97968 0.00001 -0.00134 0.00091 -0.00043 -2.98011 D228 -0.85402 0.00002 -0.00108 0.00080 -0.00028 -0.85430 D229 1.25033 0.00000 -0.00125 0.00067 -0.00059 1.24974 D230 -1.02392 -0.00007 -0.00085 0.00110 0.00026 -1.02366 D231 1.06378 -0.00001 -0.00073 0.00112 0.00039 1.06417 D232 -3.13591 0.00004 -0.00066 0.00142 0.00076 -3.13515 D233 -3.05282 -0.00007 -0.00099 0.00110 0.00011 -3.05271 D234 -0.96512 -0.00001 -0.00088 0.00112 0.00025 -0.96488 D235 1.11838 0.00003 -0.00081 0.00142 0.00061 1.11899 D236 1.19054 -0.00013 -0.00101 0.00052 -0.00049 1.19005 D237 -3.00495 -0.00007 -0.00090 0.00054 -0.00036 -3.00530 D238 -0.92145 -0.00003 -0.00083 0.00084 0.00001 -0.92144 D239 1.10865 -0.00003 -0.00059 -0.00111 -0.00170 1.10695 D240 -1.10229 -0.00003 -0.00051 -0.00056 -0.00108 -1.10336 D241 3.12725 -0.00004 -0.00055 -0.00092 -0.00147 3.12579 D242 -0.01884 0.00010 0.00024 0.00315 0.00339 -0.01546 D243 -3.12660 -0.00022 -0.00109 -0.00161 -0.00271 -3.12931 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.100796 0.001800 NO RMS Displacement 0.026038 0.001200 NO Predicted change in Energy=-3.832983D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:36:23 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.481330 -0.114544 0.962725 2 6 0 -5.957398 -0.058812 -0.858760 3 6 0 -6.705788 1.177771 -1.383906 4 6 0 -8.207656 0.965729 -1.153443 5 6 0 -8.457692 0.447106 0.234791 6 1 0 -6.534647 1.223858 -2.469322 7 1 0 -8.700122 1.939603 -1.279743 8 1 0 -9.436064 0.549777 0.691424 9 1 0 -6.314747 -0.936257 -1.411814 10 8 0 -6.196205 -0.275859 0.528721 11 8 0 -4.559155 -0.013555 -1.076450 12 8 0 -6.327297 2.370527 -0.735823 13 1 0 -5.457867 2.631757 -1.104064 14 8 0 -8.643223 0.048308 -2.170119 15 1 0 -9.495577 -0.320524 -1.889898 16 6 0 -7.730317 -0.586741 2.372021 17 8 0 -7.001187 -1.605754 2.868618 18 8 0 -8.563007 -0.047607 3.065697 19 6 0 -6.356620 -2.593664 2.038506 20 1 0 -6.334204 -3.499433 2.647815 21 1 0 -6.934317 -2.786453 1.129664 22 1 0 -5.343319 -2.294854 1.771239 23 6 0 -2.371621 -0.421646 -0.211418 24 6 0 -0.960057 1.372819 -0.829525 25 6 0 -1.851770 2.210221 0.120210 26 6 0 -3.329216 1.924751 -0.170692 27 6 0 -3.660053 0.400582 -0.034496 28 1 0 -1.820750 -0.421957 0.733105 29 1 0 -1.653552 3.273857 -0.071808 30 1 0 -3.937728 2.488974 0.540286 31 1 0 -4.092531 0.195024 0.941302 32 1 0 -0.758467 1.916564 -1.757607 33 8 0 -1.571478 0.169276 -1.239222 34 8 0 0.257325 1.153702 -0.138804 35 8 0 -1.634339 1.891333 1.487003 36 1 0 -0.674379 1.780698 1.587630 37 8 0 -3.645425 2.412416 -1.479853 38 1 0 -3.703674 1.629587 -2.056909 39 6 0 -2.679525 -1.880186 -0.514677 40 8 0 -2.093882 -2.335723 -1.628324 41 8 0 -3.375894 -2.552149 0.217671 42 6 0 -2.348802 -3.719863 -1.930774 43 1 0 -1.810203 -3.917438 -2.857375 44 1 0 -1.981411 -4.359908 -1.124853 45 1 0 -3.420277 -3.888940 -2.062874 46 6 0 2.643021 1.028501 -0.416624 47 6 0 3.525445 -1.003236 0.409696 48 6 0 2.640047 -1.663329 -0.684570 49 6 0 1.229251 -1.058263 -0.624533 50 6 0 1.278941 0.484965 -0.880476 51 1 0 3.364945 0.853479 -1.222951 52 1 0 2.566978 -2.733245 -0.449653 53 1 0 0.597314 -1.527609 -1.379374 54 1 0 1.158551 0.694922 -1.947112 55 1 0 3.474766 -1.563948 1.346555 56 8 0 3.065023 0.308236 0.752695 57 8 0 4.845395 -0.944455 -0.063260 58 8 0 3.153724 -1.465288 -1.986982 59 1 0 4.014251 -1.921441 -2.020881 60 8 0 0.644902 -1.371406 0.634654 61 1 0 0.930549 -0.691443 1.265616 62 6 0 2.619684 2.530531 -0.177773 63 8 0 3.206433 2.890424 0.977146 64 8 0 2.156730 3.303580 -0.985035 65 6 0 3.235822 4.310432 1.231708 66 1 0 3.797881 4.825360 0.449070 67 1 0 2.219597 4.709695 1.265206 68 1 0 3.725865 4.420512 2.198643 69 6 0 7.122578 -1.749985 0.085723 70 6 0 7.509561 0.552905 -0.537210 71 6 0 6.780851 1.136453 0.691342 72 6 0 6.305800 0.026860 1.646813 73 6 0 5.892141 -1.228877 0.867394 74 1 0 7.642207 -2.479022 0.717980 75 1 0 5.909493 1.705429 0.338180 76 1 0 7.166659 -0.246137 2.267913 77 1 0 5.551893 -2.001948 1.565674 78 1 0 6.797159 0.385660 -1.353275 79 8 0 8.094127 -0.735009 -0.182156 80 8 0 8.512298 1.364038 -1.006452 81 1 0 8.895500 1.813888 -0.229964 82 8 0 7.694037 2.004838 1.352585 83 1 0 7.291612 2.255000 2.199900 84 8 0 5.320226 0.505340 2.541696 85 1 0 4.536685 0.774147 2.019653 86 6 0 6.745219 -2.483892 -1.222796 87 8 0 7.582707 -2.226344 -2.234352 88 8 0 5.806357 -3.241144 -1.323095 89 1 0 8.255008 -1.596035 -1.890431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1343087 0.0223934 0.0212574 Leave Link 202 at Sat Mar 29 09:36:23 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7765.6353148704 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 09:36:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 708 713 726 735 747 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:36:26 2014, MaxMem= 1048576000 cpu: 29.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:36:26 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom3d-213001/Gau-59529.chk" B after Tr= -0.000351 -0.001040 0.000216 Rot= 1.000000 -0.000091 -0.000013 -0.000022 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= -2856.86128037445 Leave Link 401 at Sat Mar 29 09:36:33 2014, MaxMem= 1048576000 cpu: 55.8 (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= -2856.96676587259 DIIS: error= 4.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96676587259 IErMin= 1 ErrMin= 4.24D-04 ErrMax= 4.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-04 BMatP= 9.87D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.359 Goal= None Shift= 0.000 RMSDP=6.45D-05 MaxDP=4.15D-03 OVMax= 4.14D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.45D-05 CP: 1.00D+00 E= -2856.96855543863 Delta-E= -0.001789566044 Rises=F Damp=F DIIS: error= 6.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96855543863 IErMin= 2 ErrMin= 6.53D-05 ErrMax= 6.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 9.87D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-01 0.106D+01 Coeff: -0.633D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=6.48D-04 DE=-1.79D-03 OVMax= 1.01D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.50D-06 CP: 1.00D+00 1.08D+00 E= -2856.96856066919 Delta-E= -0.000005230559 Rises=F Damp=F DIIS: error= 9.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96856066919 IErMin= 2 ErrMin= 6.53D-05 ErrMax= 9.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-01 0.631D+00 0.417D+00 Coeff: -0.474D-01 0.631D+00 0.417D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=5.13D-04 DE=-5.23D-06 OVMax= 6.47D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96845579699 Delta-E= 0.000104872199 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96845579699 IErMin= 1 ErrMin= 5.56D-05 ErrMax= 5.56D-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= 0.201 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=5.13D-04 DE= 1.05D-04 OVMax= 5.59D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 E= -2856.96845664610 Delta-E= -0.000000849106 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96845664610 IErMin= 1 ErrMin= 5.56D-05 ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-06 BMatP= 8.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D+00 0.495D+00 Coeff: 0.505D+00 0.495D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=4.75D-04 DE=-8.49D-07 OVMax= 6.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.46D-06 CP: 1.00D+00 9.71D-01 E= -2856.96846054536 Delta-E= -0.000003899260 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96846054536 IErMin= 3 ErrMin= 5.47D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 8.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02 0.386D+00 0.612D+00 Coeff: 0.187D-02 0.386D+00 0.612D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.10D-04 DE=-3.90D-06 OVMax= 2.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 9.92D-01 6.22D-01 E= -2856.96846308647 Delta-E= -0.000002541114 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96846308647 IErMin= 4 ErrMin= 4.69D-06 ErrMax= 4.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-08 BMatP= 3.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-02 0.226D+00 0.367D+00 0.412D+00 Coeff: -0.433D-02 0.226D+00 0.367D+00 0.412D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=2.49D-05 DE=-2.54D-06 OVMax= 2.81D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 9.92D-01 6.26D-01 4.83D-01 E= -2856.96846312641 Delta-E= -0.000000039940 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96846312641 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 5.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.821D-01 0.135D+00 0.211D+00 0.575D+00 Coeff: -0.227D-02 0.821D-01 0.135D+00 0.211D+00 0.575D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.15D-08 MaxDP=6.69D-06 DE=-3.99D-08 OVMax= 8.29D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.94D-08 CP: 1.00D+00 9.92D-01 6.25D-01 5.22D-01 7.70D-01 E= -2856.96846312781 Delta-E= -0.000000001399 Rises=F Damp=F DIIS: error= 5.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96846312781 IErMin= 6 ErrMin= 5.78D-07 ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.319D-01 0.527D-01 0.975D-01 0.367D+00 0.452D+00 Coeff: -0.104D-02 0.319D-01 0.527D-01 0.975D-01 0.367D+00 0.452D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=3.05D-06 DE=-1.40D-09 OVMax= 3.38D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 9.92D-01 6.26D-01 5.28D-01 8.04D-01 CP: 6.59D-01 E= -2856.96846312820 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96846312820 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 4.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.292D-02 0.509D-02 0.162D-01 0.102D+00 0.259D+00 Coeff-Com: 0.615D+00 Coeff: -0.174D-03 0.292D-02 0.509D-02 0.162D-01 0.102D+00 0.259D+00 Coeff: 0.615D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.24D-09 MaxDP=6.22D-07 DE=-3.97D-10 OVMax= 1.00D-06 SCF Done: E(RB3LYP) = -2856.96846313 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0086 KE= 2.832474275590D+03 PE=-2.222362409107D+04 EE= 8.768546037483D+03 Leave Link 502 at Sat Mar 29 09:41:35 2014, MaxMem= 1048576000 cpu: 2406.3 (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 09:41:36 2014, MaxMem= 1048576000 cpu: 6.1 (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 09:41:36 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 09:43:31 2014, MaxMem= 1048576000 cpu: 914.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.41468676D+00-1.10666064D-01-1.45526797D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131977 -0.000071832 -0.000136789 2 6 0.000038516 0.000118127 -0.000022130 3 6 -0.000122417 -0.000105068 0.000013907 4 6 0.000202471 0.000174551 0.000315780 5 6 -0.000040730 -0.000053017 -0.000103594 6 1 0.000019611 -0.000036567 -0.000039684 7 1 0.000004449 0.000063218 -0.000044688 8 1 -0.000051678 -0.000002887 -0.000035721 9 1 -0.000037643 -0.000030912 -0.000139337 10 8 0.000042062 -0.000078483 0.000122447 11 8 0.000006248 -0.000154632 0.000306298 12 8 0.000199131 0.000066328 0.000022006 13 1 -0.000083578 0.000070871 -0.000004670 14 8 -0.000123640 -0.000164374 -0.000148573 15 1 0.000004446 -0.000008560 0.000023211 16 6 0.000284843 0.000201918 0.000134849 17 8 -0.000058373 -0.000051108 -0.000207389 18 8 -0.000161335 -0.000008736 0.000054375 19 6 -0.000143257 0.000004989 0.000065147 20 1 -0.000000590 -0.000065748 0.000013721 21 1 0.000043759 0.000009938 -0.000010966 22 1 0.000070713 0.000084934 -0.000004261 23 6 0.000146806 -0.000644831 -0.000224822 24 6 -0.000174362 0.000005133 -0.000315402 25 6 -0.000174255 -0.000131940 0.000024901 26 6 -0.000135264 -0.000296549 0.000177705 27 6 0.000153151 0.000395415 -0.000292695 28 1 0.000057154 0.000112548 0.000072530 29 1 0.000218248 0.000020053 0.000210515 30 1 -0.000060053 0.000120577 -0.000009411 31 1 -0.000159420 -0.000156854 0.000115166 32 1 0.000013139 0.000022470 -0.000118216 33 8 0.000091916 0.000074086 0.000101586 34 8 0.000273886 -0.000117270 0.000478254 35 8 -0.000063787 0.000509738 -0.000250345 36 1 0.000275683 -0.000035926 0.000155916 37 8 -0.000176611 0.000118851 -0.000091214 38 1 0.000009798 -0.000134198 0.000053294 39 6 -0.000582927 0.000356460 -0.000041115 40 8 0.000254601 -0.000010490 -0.000112405 41 8 0.000096740 -0.000099439 0.000048000 42 6 0.000019517 -0.000080643 0.000040599 43 1 0.000028883 0.000008705 -0.000030176 44 1 -0.000001245 -0.000029251 0.000034882 45 1 -0.000046153 0.000020764 0.000005289 46 6 0.000124542 0.000045114 0.000199196 47 6 0.000201776 0.000005707 -0.000003090 48 6 -0.000046500 -0.000090042 -0.000085868 49 6 0.000248656 0.000660822 -0.000154972 50 6 0.000169746 0.000097277 -0.000078168 51 1 -0.000007694 -0.000036556 -0.000142011 52 1 0.000024532 -0.000060046 0.000023809 53 1 -0.000096536 -0.000094316 -0.000047805 54 1 -0.000032814 -0.000091728 -0.000034197 55 1 -0.000072080 -0.000056219 0.000023973 56 8 -0.000097305 0.000242744 -0.000233212 57 8 -0.000069609 -0.000072985 -0.000049011 58 8 0.000043441 -0.000081001 0.000110432 59 1 -0.000082717 0.000011234 0.000055903 60 8 -0.000134279 -0.000413127 0.000275250 61 1 -0.000126324 0.000098254 -0.000076459 62 6 -0.000296062 -0.000409898 0.000441943 63 8 0.000017577 0.000023729 -0.000133052 64 8 -0.000114031 0.000231241 -0.000253155 65 6 0.000012922 0.000034466 -0.000016023 66 1 0.000022749 0.000003622 -0.000026638 67 1 -0.000039907 -0.000010132 -0.000011959 68 1 0.000028929 -0.000012334 0.000040146 69 6 -0.000057347 0.000105860 -0.000091916 70 6 0.000054808 -0.000037038 -0.000046346 71 6 0.000007815 -0.000025786 0.000057918 72 6 -0.000010605 0.000060321 -0.000022826 73 6 -0.000043567 -0.000014581 -0.000040591 74 1 0.000052789 -0.000043580 0.000054315 75 1 -0.000000677 -0.000015348 -0.000012341 76 1 0.000054079 -0.000038234 0.000029038 77 1 -0.000052263 -0.000032028 0.000012375 78 1 -0.000059688 -0.000017078 -0.000030909 79 8 -0.000012616 -0.000073657 0.000009048 80 8 0.000083532 0.000019955 0.000037715 81 1 -0.000018329 0.000030985 -0.000017618 82 8 -0.000038318 0.000023925 -0.000047734 83 1 0.000016582 -0.000015663 0.000003931 84 8 0.000027058 0.000022749 0.000012357 85 1 0.000003707 -0.000025867 -0.000016519 86 6 -0.000108608 -0.000015930 0.000263491 87 8 0.000220690 0.000080500 -0.000098505 88 8 -0.000046994 -0.000054498 -0.000023343 89 1 -0.000041494 0.000048810 -0.000063348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660822 RMS 0.000144834 Leave Link 716 at Sat Mar 29 09:43:31 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 0.000479615 RMS 0.000089332 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 = .89332D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -3.55D-05 DEPred=-3.83D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 2.8541D+00 1.8819D-01 Trust test= 9.26D-01 RLast= 6.27D-02 DXMaxT set to 1.70D+00 ITU= 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00204 0.00264 0.00320 0.00422 0.00440 Eigenvalues --- 0.00494 0.00521 0.00548 0.00582 0.00672 Eigenvalues --- 0.00699 0.00739 0.01031 0.01050 0.01116 Eigenvalues --- 0.01199 0.01273 0.01292 0.01310 0.01375 Eigenvalues --- 0.01380 0.01395 0.01465 0.01472 0.01480 Eigenvalues --- 0.01517 0.01522 0.01574 0.01595 0.01621 Eigenvalues --- 0.01657 0.01771 0.01878 0.02066 0.02158 Eigenvalues --- 0.02199 0.02211 0.02289 0.02444 0.02451 Eigenvalues --- 0.03051 0.03056 0.03094 0.03620 0.03727 Eigenvalues --- 0.03810 0.04222 0.04266 0.04339 0.04496 Eigenvalues --- 0.04527 0.04566 0.04688 0.04727 0.04733 Eigenvalues --- 0.04796 0.04851 0.04897 0.04901 0.04959 Eigenvalues --- 0.05045 0.05068 0.05156 0.05236 0.05294 Eigenvalues --- 0.05366 0.05470 0.05633 0.05679 0.05803 Eigenvalues --- 0.05890 0.05978 0.06057 0.06156 0.06180 Eigenvalues --- 0.06447 0.06535 0.06612 0.06665 0.06764 Eigenvalues --- 0.06809 0.06869 0.06913 0.07019 0.07073 Eigenvalues --- 0.07139 0.07380 0.07439 0.07585 0.07826 Eigenvalues --- 0.08271 0.08379 0.08700 0.08898 0.09189 Eigenvalues --- 0.09481 0.09706 0.10071 0.10233 0.10242 Eigenvalues --- 0.10353 0.10644 0.10688 0.10689 0.10745 Eigenvalues --- 0.11465 0.11603 0.12248 0.12280 0.13121 Eigenvalues --- 0.13381 0.15312 0.15522 0.15668 0.15755 Eigenvalues --- 0.15919 0.15979 0.15988 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16010 0.16017 0.16041 0.16059 0.16081 Eigenvalues --- 0.16182 0.16247 0.16341 0.16514 0.16801 Eigenvalues --- 0.16883 0.17373 0.17573 0.17753 0.18411 Eigenvalues --- 0.19112 0.19328 0.19621 0.19917 0.20167 Eigenvalues --- 0.20314 0.20703 0.20967 0.21517 0.21730 Eigenvalues --- 0.21923 0.23157 0.23754 0.24155 0.24686 Eigenvalues --- 0.24927 0.24948 0.24980 0.25008 0.25017 Eigenvalues --- 0.25063 0.25152 0.25308 0.25520 0.25527 Eigenvalues --- 0.26206 0.26474 0.26794 0.26942 0.27227 Eigenvalues --- 0.27306 0.27382 0.27749 0.27775 0.27823 Eigenvalues --- 0.28107 0.28371 0.28445 0.29213 0.30089 Eigenvalues --- 0.30298 0.30367 0.30418 0.30503 0.30597 Eigenvalues --- 0.30607 0.30645 0.30707 0.30777 0.30782 Eigenvalues --- 0.30849 0.30890 0.30901 0.30947 0.31096 Eigenvalues --- 0.31157 0.31195 0.31269 0.31416 0.31614 Eigenvalues --- 0.31633 0.31734 0.31791 0.31861 0.31934 Eigenvalues --- 0.31939 0.31944 0.31951 0.32121 0.32638 Eigenvalues --- 0.33170 0.33543 0.33865 0.36745 0.37573 Eigenvalues --- 0.38306 0.38919 0.40069 0.40625 0.40765 Eigenvalues --- 0.40799 0.40899 0.41078 0.41221 0.41493 Eigenvalues --- 0.41948 0.42136 0.42486 0.42654 0.42942 Eigenvalues --- 0.42978 0.43401 0.43623 0.43732 0.44041 Eigenvalues --- 0.44562 0.46118 0.46730 0.47327 0.50039 Eigenvalues --- 0.50491 0.51839 0.52508 0.52656 0.53095 Eigenvalues --- 0.53381 0.53417 0.53438 0.53735 0.53788 Eigenvalues --- 0.54054 0.54115 0.54146 0.54473 0.54756 Eigenvalues --- 0.61348 0.66947 0.87548 0.89941 0.90166 Eigenvalues --- 0.90486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.99619689D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.69D-04 SmlDif= 1.00D-05 RMS Error= 0.2609544301D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.96930 0.07959 -0.02160 -0.07846 0.05117 Iteration 1 RMS(Cart)= 0.01146436 RMS(Int)= 0.00002776 Iteration 2 RMS(Cart)= 0.00004785 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 ITry= 1 IFail=0 DXMaxC= 6.35D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53436 0.00006 0.00001 0.00008 0.00009 2.53445 R2 2.58135 -0.00009 0.00004 -0.00009 -0.00005 2.58130 R3 2.84784 -0.00003 0.00001 -0.00025 -0.00024 2.84760 R4 2.90613 -0.00003 0.00000 0.00039 0.00039 2.90652 R5 2.07309 0.00011 0.00002 0.00010 0.00011 2.07320 R6 2.69194 -0.00001 0.00000 0.00012 0.00013 2.69207 R7 2.67549 -0.00024 0.00009 0.00031 0.00039 2.67589 R8 2.89916 -0.00010 -0.00002 -0.00014 -0.00016 2.89900 R9 2.07831 0.00004 0.00001 -0.00003 -0.00001 2.07829 R10 2.66306 0.00016 0.00000 0.00031 0.00032 2.66338 R11 2.84005 -0.00012 -0.00001 -0.00019 -0.00020 2.83985 R12 2.07604 0.00006 0.00001 0.00006 0.00007 2.07611 R13 2.71556 0.00023 -0.00002 0.00071 0.00069 2.71625 R14 2.04952 0.00003 0.00001 0.00002 0.00003 2.04955 R15 2.71593 -0.00023 0.00004 0.00015 0.00019 2.71611 R16 1.85131 -0.00005 0.00000 -0.00021 -0.00021 1.85110 R17 1.83320 0.00000 0.00000 0.00002 0.00002 1.83322 R18 2.54701 -0.00008 -0.00003 0.00026 0.00022 2.54724 R19 2.28745 0.00014 0.00001 0.00020 0.00022 2.28766 R20 2.72574 -0.00005 -0.00001 0.00000 -0.00001 2.72573 R21 2.06333 0.00006 0.00002 0.00020 0.00021 2.06355 R22 2.06741 -0.00001 0.00002 -0.00016 -0.00014 2.06727 R23 2.05928 0.00009 0.00000 0.00017 0.00017 2.05945 R24 2.90761 0.00006 0.00000 -0.00016 -0.00016 2.90745 R25 2.06628 0.00009 -0.00001 0.00064 0.00063 2.06691 R26 2.70290 -0.00004 -0.00006 -0.00071 -0.00076 2.70214 R27 2.87469 -0.00011 0.00001 0.00012 0.00013 2.87482 R28 2.92657 0.00013 -0.00010 0.00029 0.00019 2.92676 R29 2.06805 0.00011 0.00003 0.00000 0.00003 2.06808 R30 2.66592 0.00000 -0.00001 -0.00066 -0.00067 2.66526 R31 2.67723 0.00015 0.00000 0.00114 0.00114 2.67837 R32 2.89626 0.00026 0.00006 0.00059 0.00065 2.89691 R33 2.07654 0.00002 0.00001 0.00030 0.00030 2.07684 R34 2.68387 -0.00016 0.00002 -0.00038 -0.00036 2.68351 R35 2.95855 -0.00002 0.00001 -0.00121 -0.00120 2.95735 R36 2.06502 0.00009 0.00003 0.00032 0.00035 2.06537 R37 2.70680 0.00006 -0.00001 0.00046 0.00045 2.70726 R38 2.05405 0.00020 0.00001 0.00037 0.00038 2.05443 R39 2.69972 -0.00013 0.00000 0.00067 0.00067 2.70039 R40 1.83594 0.00029 0.00000 0.00072 0.00073 1.83667 R41 1.84111 0.00007 0.00002 0.00007 0.00009 1.84120 R42 2.52878 0.00021 -0.00004 0.00023 0.00019 2.52897 R43 2.29335 0.00003 0.00002 0.00004 0.00006 2.29341 R44 2.72035 0.00006 -0.00001 0.00026 0.00025 2.72060 R45 2.05947 0.00004 0.00002 0.00008 0.00009 2.05956 R46 2.06503 0.00004 0.00002 0.00009 0.00011 2.06514 R47 2.06499 0.00004 0.00001 0.00005 0.00007 2.06506 R48 2.91000 -0.00035 -0.00004 -0.00008 -0.00011 2.90989 R49 2.07179 0.00010 0.00003 0.00050 0.00053 2.07232 R50 2.71501 -0.00020 -0.00001 -0.00117 -0.00118 2.71383 R51 2.87443 -0.00012 0.00000 -0.00033 -0.00034 2.87409 R52 2.93795 0.00002 -0.00005 0.00052 0.00048 2.93842 R53 2.06549 0.00005 0.00001 0.00000 0.00001 2.06550 R54 2.70541 0.00020 -0.00003 0.00046 0.00042 2.70583 R55 2.65196 -0.00002 0.00002 0.00008 0.00010 2.65206 R56 2.90308 0.00006 0.00000 -0.00017 -0.00017 2.90292 R57 2.07461 0.00006 0.00001 0.00015 0.00016 2.07477 R58 2.67205 -0.00017 0.00003 -0.00060 -0.00057 2.67148 R59 2.95761 -0.00012 -0.00001 -0.00202 -0.00202 2.95558 R60 2.06094 0.00013 0.00002 0.00051 0.00053 2.06147 R61 2.68918 0.00035 0.00001 0.00180 0.00181 2.69099 R62 2.06689 0.00002 0.00003 -0.00010 -0.00007 2.06682 R63 2.70085 0.00001 -0.00002 -0.00009 -0.00011 2.70074 R64 1.84162 -0.00008 -0.00001 -0.00014 -0.00015 1.84147 R65 1.83416 -0.00002 -0.00001 -0.00017 -0.00019 1.83398 R66 2.54071 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-3.05455 D86 -0.96574 0.00006 -0.00061 0.00347 0.00286 -0.96288 D87 1.06159 -0.00002 -0.00058 0.00299 0.00240 1.06400 D88 0.99564 -0.00015 -0.00025 -0.00395 -0.00421 0.99143 D89 3.09587 0.00004 -0.00025 -0.00248 -0.00272 3.09315 D90 -1.15670 0.00006 -0.00026 -0.00273 -0.00299 -1.15969 D91 3.05816 -0.00013 -0.00025 -0.00401 -0.00426 3.05389 D92 -1.12479 0.00006 -0.00025 -0.00253 -0.00278 -1.12757 D93 0.90582 0.00007 -0.00026 -0.00279 -0.00305 0.90278 D94 -1.13438 -0.00028 -0.00041 -0.00490 -0.00531 -1.13969 D95 0.96586 -0.00009 -0.00041 -0.00342 -0.00383 0.96204 D96 2.99648 -0.00007 -0.00042 -0.00368 -0.00410 2.99238 D97 0.71294 0.00004 -0.00089 0.00187 0.00098 0.71392 D98 2.81388 -0.00008 -0.00069 0.00275 0.00206 2.81593 D99 -1.40413 0.00008 -0.00074 0.00169 0.00096 -1.40317 D100 -2.44044 0.00003 -0.00060 0.00338 0.00277 -2.43767 D101 -0.39582 -0.00003 -0.00061 0.00359 0.00298 -0.39284 D102 1.70972 0.00008 -0.00053 0.00341 0.00288 1.71260 D103 1.74949 -0.00004 -0.00061 0.00208 0.00147 1.75096 D104 -2.48908 -0.00011 -0.00062 0.00230 0.00168 -2.48740 D105 -0.38354 0.00000 -0.00053 0.00211 0.00157 -0.38196 D106 -0.31337 0.00007 -0.00056 0.00198 0.00142 -0.31195 D107 1.73125 0.00001 -0.00057 0.00219 0.00163 1.73288 D108 -2.44639 0.00012 -0.00048 0.00200 0.00152 -2.44487 D109 1.82565 0.00002 0.00078 0.00871 0.00949 1.83514 D110 -0.32939 -0.00001 0.00064 0.00851 0.00915 -0.32024 D111 -2.41268 0.00001 0.00073 0.00832 0.00905 -2.40364 D112 2.56605 -0.00008 0.00083 -0.00383 -0.00300 2.56306 D113 -1.63185 -0.00001 0.00070 -0.00216 -0.00146 -1.63331 D114 0.49518 -0.00002 0.00073 -0.00385 -0.00311 0.49207 D115 3.12477 -0.00010 -0.00020 -0.00257 -0.00278 3.12200 D116 0.00631 0.00008 0.00023 0.00366 0.00389 0.01019 D117 3.13525 0.00000 -0.00014 0.00019 0.00006 3.13531 D118 -1.05934 0.00002 -0.00015 0.00030 0.00015 -1.05920 D119 1.04837 0.00001 -0.00014 0.00020 0.00006 1.04843 D120 -2.73840 0.00005 -0.00052 -0.00047 -0.00099 -2.73939 D121 1.44145 0.00004 -0.00032 -0.00082 -0.00114 1.44032 D122 -0.65797 0.00003 -0.00046 -0.00079 -0.00125 -0.65923 D123 1.48129 0.00005 -0.00050 -0.00200 -0.00251 1.47878 D124 -0.62205 0.00005 -0.00030 -0.00235 -0.00265 -0.62470 D125 -2.72148 0.00003 -0.00045 -0.00232 -0.00277 -2.72425 D126 -0.69571 0.00007 -0.00051 -0.00075 -0.00127 -0.69698 D127 -2.79905 0.00006 -0.00031 -0.00110 -0.00141 -2.80046 D128 1.38471 0.00005 -0.00046 -0.00107 -0.00153 1.38318 D129 1.30873 -0.00004 0.00005 -0.00336 -0.00332 1.30541 D130 -0.74171 -0.00003 0.00008 -0.00374 -0.00366 -0.74537 D131 -2.79085 -0.00033 0.00010 -0.00525 -0.00515 -2.79599 D132 2.33774 0.00006 0.00041 0.00182 0.00223 2.33997 D133 -0.84752 -0.00001 -0.00014 0.00154 0.00141 -0.84611 D134 -1.88899 -0.00003 0.00042 0.00090 0.00131 -1.88768 D135 1.20894 -0.00010 -0.00013 0.00062 0.00049 1.20942 D136 0.18640 0.00015 0.00041 0.00282 0.00323 0.18964 D137 -2.99885 0.00009 -0.00014 0.00255 0.00241 -2.99645 D138 1.57998 0.00000 -0.00014 -0.00230 -0.00244 1.57754 D139 -0.46736 -0.00003 -0.00008 -0.00182 -0.00190 -0.46926 D140 -2.60437 0.00002 -0.00004 -0.00127 -0.00130 -2.60568 D141 -0.45070 0.00004 -0.00016 -0.00235 -0.00251 -0.45321 D142 -2.49805 0.00001 -0.00011 -0.00186 -0.00197 -2.50002 D143 1.64812 0.00006 -0.00006 -0.00132 -0.00137 1.64675 D144 -2.57613 -0.00001 -0.00021 -0.00271 -0.00292 -2.57905 D145 1.65971 -0.00004 -0.00015 -0.00223 -0.00238 1.65733 D146 -0.47731 0.00001 -0.00010 -0.00168 -0.00178 -0.47909 D147 -0.70077 0.00002 0.00021 0.00489 0.00510 -0.69567 D148 -2.79981 0.00009 0.00023 0.00520 0.00543 -2.79439 D149 1.40717 -0.00003 0.00020 0.00483 0.00503 1.41220 D150 -2.44390 0.00003 -0.00010 -0.00103 -0.00113 -2.44503 D151 -0.31349 -0.00002 -0.00018 -0.00203 -0.00222 -0.31571 D152 1.69456 0.00010 -0.00014 -0.00195 -0.00208 1.69248 D153 1.05304 -0.00007 -0.00009 -0.00300 -0.00309 1.04995 D154 -3.12626 -0.00002 0.00002 -0.00328 -0.00327 -3.12953 D155 -1.10376 -0.00017 0.00006 -0.00514 -0.00509 -1.10884 D156 3.09155 -0.00001 -0.00014 -0.00355 -0.00368 3.08786 D157 -1.08775 0.00003 -0.00003 -0.00383 -0.00386 -1.09161 D158 0.93474 -0.00011 0.00001 -0.00569 -0.00568 0.92907 D159 -1.08948 -0.00001 -0.00015 -0.00344 -0.00359 -1.09307 D160 1.01441 0.00004 -0.00004 -0.00372 -0.00376 1.01064 D161 3.03690 -0.00011 0.00000 -0.00558 -0.00558 3.03132 D162 1.11535 0.00001 0.00001 -0.00124 -0.00123 1.11412 D163 -3.06060 -0.00001 0.00005 -0.00048 -0.00042 -3.06102 D164 -0.98739 0.00002 0.00005 -0.00049 -0.00044 -0.98783 D165 -2.57099 0.00009 0.00044 0.00386 0.00431 -2.56668 D166 -0.49528 -0.00002 0.00031 0.00444 0.00475 -0.49053 D167 1.58989 0.00004 0.00045 0.00517 0.00562 1.59551 D168 1.60451 0.00007 0.00032 0.00361 0.00393 1.60844 D169 -2.60297 -0.00003 0.00019 0.00419 0.00438 -2.59859 D170 -0.51780 0.00002 0.00033 0.00491 0.00525 -0.51255 D171 -0.44509 0.00011 0.00031 0.00435 0.00466 -0.44042 D172 1.63062 0.00001 0.00018 0.00493 0.00511 1.63573 D173 -2.56739 0.00006 0.00032 0.00566 0.00598 -2.56141 D174 1.49700 0.00014 0.00132 0.01770 0.01902 1.51602 D175 -0.64575 0.00011 0.00137 0.01596 0.01734 -0.62842 D176 -2.72638 0.00006 0.00137 0.01663 0.01800 -2.70837 D177 2.68897 0.00008 0.00015 0.00109 0.00124 2.69021 D178 -1.50807 0.00001 0.00017 0.00042 0.00059 -1.50747 D179 0.60922 0.00003 0.00013 0.00042 0.00056 0.60978 D180 3.11749 -0.00004 -0.00034 -0.00020 -0.00054 3.11695 D181 0.02086 0.00002 0.00022 0.00009 0.00031 0.02117 D182 -1.06400 -0.00001 -0.00003 -0.00045 -0.00048 -1.06448 D183 1.04220 0.00000 -0.00003 -0.00032 -0.00034 1.04186 D184 3.12863 0.00000 -0.00003 -0.00040 -0.00043 3.12820 D185 -2.56691 -0.00001 0.00018 0.00034 0.00052 -2.56639 D186 1.59876 -0.00001 0.00018 0.00014 0.00031 1.59907 D187 -0.48925 -0.00001 0.00017 0.00067 0.00084 -0.48841 D188 1.69478 -0.00001 0.00016 0.00117 0.00133 1.69611 D189 -0.42274 -0.00001 0.00015 0.00097 0.00112 -0.42162 D190 -2.51074 0.00000 0.00015 0.00150 0.00165 -2.50910 D191 -0.50860 0.00003 0.00022 0.00018 0.00040 -0.50820 D192 -2.62612 0.00002 0.00021 -0.00002 0.00019 -2.62593 D193 1.56906 0.00003 0.00021 0.00051 0.00072 1.56978 D194 -0.68622 -0.00002 -0.00010 -0.00157 -0.00168 -0.68789 D195 -2.73926 -0.00002 -0.00015 -0.00098 -0.00113 -2.74039 D196 1.54486 0.00003 -0.00012 -0.00045 -0.00057 1.54429 D197 2.46566 -0.00004 -0.00084 -0.00175 -0.00259 2.46306 D198 -0.70396 -0.00002 0.00015 -0.00435 -0.00420 -0.70817 D199 -1.74617 -0.00001 -0.00080 -0.00181 -0.00262 -1.74879 D200 1.36739 0.00000 0.00019 -0.00441 -0.00422 1.36317 D201 0.23297 -0.00008 -0.00084 -0.00247 -0.00332 0.22966 D202 -2.93665 -0.00007 0.00015 -0.00507 -0.00492 -2.94157 D203 1.59983 -0.00001 0.00007 0.00245 0.00253 1.60236 D204 -0.49715 -0.00001 0.00004 0.00272 0.00276 -0.49439 D205 -2.56956 0.00000 0.00007 0.00254 0.00261 -2.56695 D206 -0.46472 0.00000 0.00007 0.00283 0.00290 -0.46182 D207 -2.56170 0.00000 0.00003 0.00310 0.00313 -2.55857 D208 1.64908 0.00002 0.00006 0.00292 0.00298 1.65206 D209 -2.56996 0.00001 0.00006 0.00274 0.00279 -2.56716 D210 1.61625 0.00001 0.00002 0.00300 0.00303 1.61927 D211 -0.45616 0.00002 0.00006 0.00282 0.00288 -0.45328 D212 1.17536 0.00001 -0.00002 -0.00036 -0.00038 1.17498 D213 -0.91317 0.00002 -0.00002 -0.00005 -0.00007 -0.91324 D214 -2.95018 -0.00003 -0.00001 -0.00036 -0.00038 -2.95056 D215 0.58178 -0.00005 0.00011 -0.00261 -0.00250 0.57928 D216 2.71482 -0.00003 0.00009 -0.00251 -0.00242 2.71240 D217 -1.53369 0.00001 0.00009 -0.00246 -0.00237 -1.53606 D218 -0.59786 -0.00004 -0.00003 -0.00344 -0.00348 -0.60134 D219 1.43557 -0.00003 -0.00002 -0.00372 -0.00375 1.43182 D220 -2.83900 -0.00002 -0.00001 -0.00360 -0.00361 -2.84260 D221 1.49067 -0.00002 -0.00001 -0.00357 -0.00359 1.48708 D222 -2.75908 -0.00001 0.00000 -0.00386 -0.00386 -2.76294 D223 -0.75046 0.00000 0.00001 -0.00373 -0.00372 -0.75418 D224 -2.67947 -0.00002 -0.00002 -0.00364 -0.00367 -2.68314 D225 -0.64604 -0.00001 -0.00001 -0.00392 -0.00394 -0.64998 D226 1.36258 0.00000 0.00000 -0.00380 -0.00380 1.35878 D227 -2.98011 0.00001 0.00011 0.00212 0.00223 -2.97788 D228 -0.85430 0.00002 0.00012 0.00209 0.00221 -0.85209 D229 1.24974 0.00001 0.00014 0.00190 0.00204 1.25178 D230 -1.02366 -0.00001 -0.00013 0.00147 0.00134 -1.02232 D231 1.06417 0.00001 -0.00010 0.00150 0.00140 1.06557 D232 -3.13515 0.00001 -0.00008 0.00139 0.00131 -3.13384 D233 -3.05271 -0.00002 -0.00014 0.00153 0.00139 -3.05132 D234 -0.96488 0.00000 -0.00011 0.00156 0.00145 -0.96342 D235 1.11899 0.00000 -0.00009 0.00145 0.00136 1.12035 D236 1.19005 -0.00002 -0.00015 0.00122 0.00107 1.19112 D237 -3.00530 0.00001 -0.00011 0.00125 0.00113 -3.00417 D238 -0.92144 0.00001 -0.00010 0.00113 0.00104 -0.92040 D239 1.10695 0.00001 0.00013 -0.00076 -0.00063 1.10632 D240 -1.10336 0.00001 0.00013 -0.00053 -0.00040 -1.10376 D241 3.12579 0.00002 0.00014 -0.00063 -0.00049 3.12529 D242 -0.01546 -0.00007 0.00033 -0.00224 -0.00191 -0.01737 D243 -3.12931 -0.00008 -0.00066 0.00033 -0.00033 -3.12964 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.063505 0.001800 NO RMS Displacement 0.011462 0.001200 NO Predicted change in Energy=-1.699560D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:43:31 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 -7.480818 -0.124296 0.965303 2 6 0 -5.957562 -0.054244 -0.856484 3 6 0 -6.705153 1.187400 -1.371338 4 6 0 -8.206921 0.975403 -1.140744 5 6 0 -8.456687 0.445945 0.243325 6 1 0 -6.535294 1.241407 -2.456583 7 1 0 -8.699164 1.950360 -1.259678 8 1 0 -9.434636 0.546280 0.701415 9 1 0 -6.315694 -0.926415 -1.417434 10 8 0 -6.196128 -0.283176 0.529196 11 8 0 -4.559070 -0.009722 -1.074074 12 8 0 -6.324321 2.375139 -0.715100 13 1 0 -5.458018 2.641278 -1.086891 14 8 0 -8.644331 0.065551 -2.163924 15 1 0 -9.495478 -0.306614 -1.884405 16 6 0 -7.730934 -0.610373 2.369537 17 8 0 -7.005092 -1.636882 2.855718 18 8 0 -8.563621 -0.077338 3.068112 19 6 0 -6.356017 -2.614268 2.016718 20 1 0 -6.337415 -3.528097 2.614209 21 1 0 -6.927801 -2.795056 1.101781 22 1 0 -5.340917 -2.312152 1.759823 23 6 0 -2.371183 -0.418701 -0.210799 24 6 0 -0.960479 1.375725 -0.831257 25 6 0 -1.850552 2.214935 0.118587 26 6 0 -3.328967 1.927525 -0.167247 27 6 0 -3.659166 0.403751 -0.032412 28 1 0 -1.820747 -0.418234 0.734364 29 1 0 -1.654500 3.278438 -0.077272 30 1 0 -3.935876 2.491175 0.545839 31 1 0 -4.091028 0.196352 0.943492 32 1 0 -0.758137 1.918162 -1.759959 33 8 0 -1.571602 0.171703 -1.238776 34 8 0 0.257312 1.155215 -0.140463 35 8 0 -1.628559 1.901639 1.485744 36 1 0 -0.667600 1.793943 1.583706 37 8 0 -3.648637 2.415605 -1.475675 38 1 0 -3.716095 1.631791 -2.050463 39 6 0 -2.679403 -1.877267 -0.513953 40 8 0 -2.088046 -2.334641 -1.623945 41 8 0 -3.375304 -2.549344 0.218790 42 6 0 -2.340131 -3.719872 -1.924392 43 1 0 -1.796910 -3.918808 -2.848058 44 1 0 -1.975920 -4.357749 -1.115239 45 1 0 -3.410888 -3.890112 -2.061044 46 6 0 2.642551 1.032107 -0.423754 47 6 0 3.523211 -0.998922 0.408866 48 6 0 2.638773 -1.661325 -0.685140 49 6 0 1.228336 -1.055262 -0.629142 50 6 0 1.278090 0.486989 -0.884424 51 1 0 3.362944 0.856369 -1.231671 52 1 0 2.564313 -2.730466 -0.446760 53 1 0 0.598022 -1.523973 -1.386139 54 1 0 1.154737 0.696515 -1.950770 55 1 0 3.468291 -1.556186 1.347548 56 8 0 3.066332 0.315455 0.746374 57 8 0 4.844378 -0.946372 -0.061579 58 8 0 3.155403 -1.468334 -1.986814 59 1 0 4.015697 -1.925027 -2.016826 60 8 0 0.640172 -1.371454 0.628587 61 1 0 0.910471 -0.683328 1.257307 62 6 0 2.616628 2.534349 -0.187652 63 8 0 3.206765 2.897776 0.964280 64 8 0 2.149571 3.304986 -0.995124 65 6 0 3.234568 4.318350 1.215997 66 1 0 3.793352 4.832657 0.430557 67 1 0 2.217683 4.715830 1.252000 68 1 0 3.727529 4.430979 2.181233 69 6 0 7.119906 -1.755766 0.097101 70 6 0 7.515077 0.543300 -0.535116 71 6 0 6.781895 1.133981 0.687449 72 6 0 6.303547 0.029892 1.647431 73 6 0 5.888186 -1.228543 0.872967 74 1 0 7.635997 -2.483272 0.734200 75 1 0 5.911648 1.700674 0.327918 76 1 0 7.163202 -0.242346 2.270680 77 1 0 5.544282 -1.997279 1.574379 78 1 0 6.805931 0.373699 -1.353682 79 8 0 8.094911 -0.744309 -0.171306 80 8 0 8.521836 1.350162 -1.003344 81 1 0 8.900913 1.804431 -0.227427 82 8 0 7.692435 2.006389 1.347064 83 1 0 7.287614 2.259695 2.192329 84 8 0 5.318149 0.514960 2.538929 85 1 0 4.536070 0.783613 2.014654 86 6 0 6.745798 -2.494720 -1.209368 87 8 0 7.585638 -2.240652 -2.220260 88 8 0 5.808453 -3.254016 -1.308810 89 1 0 8.255975 -1.607450 -1.878028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342176 0.0223978 0.0212496 Leave Link 202 at Sat Mar 29 09:43:31 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 7765.1737169530 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 09:43:31 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= 709 720 735 744 748 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:43:35 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:43:35 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000338 -0.001930 0.001164 Rot= 1.000000 -0.000057 0.000002 -0.000022 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= -2856.86116088353 Leave Link 401 at Sat Mar 29 09:43:42 2014, MaxMem= 1048576000 cpu: 52.3 (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= -2856.96801221316 DIIS: error= 2.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96801221316 IErMin= 1 ErrMin= 2.58D-04 ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-04 BMatP= 3.17D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.358 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=2.87D-03 OVMax= 2.96D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.20D-05 CP: 1.00D+00 E= -2856.96856405108 Delta-E= -0.000551837924 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96856405108 IErMin= 2 ErrMin= 3.81D-05 ErrMax= 3.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 3.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.106D+01 Coeff: -0.553D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.38D-06 MaxDP=4.71D-04 DE=-5.52D-04 OVMax= 9.43D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96846811124 Delta-E= 0.000095939848 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96846811124 IErMin= 1 ErrMin= 7.13D-05 ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.38D-06 MaxDP=4.71D-04 DE= 9.59D-05 OVMax= 1.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 E= -2856.96845500546 Delta-E= 0.000013105773 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96846811124 IErMin= 1 ErrMin= 7.13D-05 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 1.73D-05 IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 Coeff-Com: 0.599D+00 0.401D+00 Coeff-En: 0.655D+00 0.345D+00 Coeff: 0.629D+00 0.371D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=6.05D-04 DE= 1.31D-05 OVMax= 1.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.17D-06 CP: 1.00D+00 8.93D-01 E= -2856.96848200806 Delta-E= -0.000027002598 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96848200806 IErMin= 3 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D-01 0.119D+00 0.783D+00 Coeff: 0.979D-01 0.119D+00 0.783D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.76D-04 DE=-2.70D-05 OVMax= 3.80D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 9.03D-01 9.27D-01 E= -2856.96848187766 Delta-E= 0.000000130403 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.96848200806 IErMin= 4 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-07 BMatP= 6.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.365D-01 0.557D+00 0.409D+00 Coeff: -0.208D-02 0.365D-01 0.557D+00 0.409D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.48D-07 MaxDP=1.05D-04 DE= 1.30D-07 OVMax= 1.64D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 9.06D-01 9.45D-01 4.34D-01 E= -2856.96848252198 Delta-E= -0.000000644326 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96848252198 IErMin= 5 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 6.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.185D-01 0.297D+00 0.229D+00 0.459D+00 Coeff: -0.289D-02 0.185D-01 0.297D+00 0.229D+00 0.459D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.45D-05 DE=-6.44D-07 OVMax= 2.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.70D-08 CP: 1.00D+00 9.06D-01 9.45D-01 4.30D-01 5.96D-01 E= -2856.96848252825 Delta-E= -0.000000006266 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96848252825 IErMin= 6 ErrMin= 5.74D-07 ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-10 BMatP= 8.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.762D-02 0.124D+00 0.977D-01 0.274D+00 0.499D+00 Coeff: -0.152D-02 0.762D-02 0.124D+00 0.977D-01 0.274D+00 0.499D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=4.48D-06 DE=-6.27D-09 OVMax= 1.02D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 9.06D-01 9.44D-01 4.32D-01 6.29D-01 CP: 7.07D-01 E= -2856.96848252881 Delta-E= -0.000000000557 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96848252881 IErMin= 7 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-11 BMatP= 7.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-03 0.201D-02 0.330D-01 0.268D-01 0.995D-01 0.297D+00 Coeff-Com: 0.543D+00 Coeff: -0.500D-03 0.201D-02 0.330D-01 0.268D-01 0.995D-01 0.297D+00 Coeff: 0.543D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.13D-06 DE=-5.57D-10 OVMax= 2.76D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.20D-09 CP: 1.00D+00 9.06D-01 9.44D-01 4.32D-01 6.37D-01 CP: 7.64D-01 7.43D-01 E= -2856.96848252883 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 5.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96848252883 IErMin= 8 ErrMin= 5.40D-08 ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-12 BMatP= 9.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-04-0.105D-03-0.155D-02-0.789D-03 0.969D-02 0.742D-01 Coeff-Com: 0.275D+00 0.643D+00 Coeff: -0.287D-04-0.105D-03-0.155D-02-0.789D-03 0.969D-02 0.742D-01 Coeff: 0.275D+00 0.643D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=2.92D-07 DE=-2.73D-11 OVMax= 4.59D-07 SCF Done: E(RB3LYP) = -2856.96848253 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0087 KE= 2.832467009986D+03 PE=-2.222267634318D+04 EE= 8.768067133712D+03 Leave Link 502 at Sat Mar 29 09:49:01 2014, MaxMem= 1048576000 cpu: 2543.7 (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 09:49:02 2014, MaxMem= 1048576000 cpu: 6.2 (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 09:49:02 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 09:50:57 2014, MaxMem= 1048576000 cpu: 922.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.38596409D+00-7.88149102D-02-1.59561914D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093393 0.000045906 -0.000167696 2 6 0.000117908 0.000148138 -0.000056963 3 6 -0.000014688 -0.000019642 0.000071729 4 6 -0.000000893 0.000037295 0.000187809 5 6 0.000024420 -0.000049853 -0.000100256 6 1 0.000013515 -0.000042758 -0.000022452 7 1 0.000081288 0.000046258 -0.000025300 8 1 -0.000031017 -0.000030131 -0.000041624 9 1 -0.000031138 0.000002939 -0.000082327 10 8 0.000151791 -0.000083172 0.000051998 11 8 -0.000154030 -0.000183506 0.000184506 12 8 0.000050625 0.000031131 0.000070245 13 1 -0.000060103 -0.000005507 -0.000075650 14 8 -0.000067824 -0.000084234 -0.000103459 15 1 0.000009552 0.000008802 0.000031144 16 6 0.000183399 -0.000021028 0.000274443 17 8 -0.000127687 0.000090580 -0.000196793 18 8 0.000002819 -0.000050977 -0.000014054 19 6 -0.000031101 0.000005759 0.000073224 20 1 -0.000029275 0.000014047 0.000014000 21 1 0.000000488 0.000021348 -0.000012996 22 1 -0.000021111 0.000071409 -0.000004754 23 6 -0.000063954 -0.000371734 -0.000024730 24 6 0.000065164 -0.000185983 -0.000015686 25 6 -0.000390596 0.000019500 -0.000013639 26 6 -0.000003367 0.000099272 0.000007594 27 6 -0.000043235 0.000100261 -0.000042645 28 1 0.000093874 -0.000007857 -0.000149985 29 1 0.000196027 -0.000094453 0.000143011 30 1 0.000065070 0.000028419 -0.000022156 31 1 -0.000167810 -0.000091630 0.000038748 32 1 -0.000032926 0.000008378 -0.000058143 33 8 -0.000069945 0.000134692 -0.000124039 34 8 0.000303312 0.000049116 0.000284236 35 8 0.000298717 0.000240496 -0.000184806 36 1 -0.000105869 0.000003770 0.000173005 37 8 -0.000130070 0.000172926 -0.000014501 38 1 0.000002700 -0.000138517 -0.000002247 39 6 0.000175109 0.000068827 0.000417896 40 8 -0.000059220 0.000034577 -0.000149623 41 8 -0.000071637 0.000020521 -0.000212393 42 6 0.000032159 -0.000031390 0.000054855 43 1 -0.000008520 -0.000005775 -0.000000837 44 1 -0.000002307 0.000011182 0.000006598 45 1 -0.000014247 -0.000003353 -0.000012443 46 6 0.000047289 -0.000103257 -0.000020765 47 6 0.000036398 0.000050368 -0.000063715 48 6 -0.000002256 -0.000049283 0.000260656 49 6 -0.000154725 -0.000157583 -0.000060659 50 6 0.000015772 0.000393516 -0.000002395 51 1 -0.000007512 -0.000023596 0.000017333 52 1 0.000014051 -0.000002061 0.000023433 53 1 0.000098484 -0.000080571 0.000003983 54 1 0.000009972 -0.000029944 -0.000026994 55 1 -0.000028954 -0.000026241 0.000022294 56 8 -0.000060730 -0.000051953 -0.000178112 57 8 -0.000022497 -0.000092782 -0.000092567 58 8 0.000018596 0.000043529 -0.000050728 59 1 -0.000057063 0.000023942 0.000031017 60 8 0.000248857 -0.000033554 -0.000048712 61 1 -0.000128214 0.000085969 0.000014099 62 6 -0.000177657 -0.000141168 0.000184089 63 8 0.000010118 0.000021127 -0.000075880 64 8 -0.000064502 0.000113493 -0.000094311 65 6 0.000008536 0.000011129 0.000005573 66 1 -0.000000710 -0.000003589 -0.000006969 67 1 -0.000000712 0.000002041 -0.000016387 68 1 0.000005145 -0.000001074 -0.000005378 69 6 -0.000018625 0.000030062 0.000024519 70 6 -0.000012227 -0.000003733 0.000012160 71 6 -0.000008840 0.000029581 0.000038785 72 6 0.000000347 0.000022096 -0.000041536 73 6 0.000025657 0.000003813 0.000039796 74 1 -0.000019431 -0.000018789 0.000004716 75 1 0.000001674 -0.000010022 0.000000596 76 1 -0.000010398 -0.000006671 0.000014733 77 1 -0.000002341 -0.000021153 -0.000040431 78 1 -0.000012303 0.000008047 -0.000000364 79 8 0.000006533 0.000024289 -0.000111497 80 8 0.000003415 -0.000051798 0.000011001 81 1 -0.000003731 0.000017534 0.000007556 82 8 -0.000044820 0.000006962 -0.000041744 83 1 0.000013265 -0.000035370 0.000001651 84 8 0.000037972 0.000037849 0.000023314 85 1 -0.000027386 -0.000040403 -0.000032498 86 6 -0.000004910 -0.000178078 0.000068292 87 8 0.000016824 0.000112493 -0.000045987 88 8 -0.000025019 0.000162313 0.000071918 89 1 0.000047892 -0.000051528 0.000023274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417896 RMS 0.000097483 Leave Link 716 at Sat Mar 29 09:50:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338190 RMS 0.000067604 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 = .67604D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -1.94D-05 DEPred=-1.70D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 2.8541D+00 1.7296D-01 Trust test= 1.14D+00 RLast= 5.77D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00157 0.00262 0.00312 0.00407 0.00441 Eigenvalues --- 0.00467 0.00510 0.00534 0.00576 0.00636 Eigenvalues --- 0.00675 0.00740 0.00995 0.01113 0.01115 Eigenvalues --- 0.01246 0.01273 0.01292 0.01310 0.01374 Eigenvalues --- 0.01378 0.01383 0.01464 0.01473 0.01485 Eigenvalues --- 0.01521 0.01523 0.01566 0.01577 0.01604 Eigenvalues --- 0.01734 0.01780 0.01891 0.02090 0.02161 Eigenvalues --- 0.02211 0.02237 0.02302 0.02446 0.02567 Eigenvalues --- 0.03049 0.03066 0.03128 0.03622 0.03720 Eigenvalues --- 0.03826 0.04229 0.04340 0.04355 0.04525 Eigenvalues --- 0.04543 0.04567 0.04701 0.04727 0.04770 Eigenvalues --- 0.04793 0.04870 0.04897 0.04923 0.04951 Eigenvalues --- 0.05067 0.05070 0.05188 0.05256 0.05304 Eigenvalues --- 0.05364 0.05473 0.05628 0.05678 0.05825 Eigenvalues --- 0.05895 0.05977 0.06054 0.06061 0.06223 Eigenvalues --- 0.06463 0.06576 0.06617 0.06671 0.06779 Eigenvalues --- 0.06843 0.06864 0.06931 0.07021 0.07136 Eigenvalues --- 0.07177 0.07432 0.07466 0.07596 0.07853 Eigenvalues --- 0.08272 0.08598 0.08659 0.08952 0.09206 Eigenvalues --- 0.09474 0.09706 0.10066 0.10235 0.10245 Eigenvalues --- 0.10373 0.10689 0.10689 0.10725 0.10856 Eigenvalues --- 0.11464 0.11630 0.12292 0.12452 0.13139 Eigenvalues --- 0.13394 0.15369 0.15502 0.15703 0.15790 Eigenvalues --- 0.15934 0.15985 0.15988 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16013 0.16024 0.16041 0.16064 0.16179 Eigenvalues --- 0.16185 0.16270 0.16475 0.16591 0.16809 Eigenvalues --- 0.16865 0.17374 0.17568 0.17683 0.18363 Eigenvalues --- 0.19148 0.19325 0.19609 0.19930 0.20227 Eigenvalues --- 0.20299 0.20692 0.20979 0.21486 0.21651 Eigenvalues --- 0.21898 0.23255 0.23737 0.24297 0.24710 Eigenvalues --- 0.24814 0.24948 0.24996 0.25012 0.25035 Eigenvalues --- 0.25080 0.25164 0.25318 0.25435 0.26134 Eigenvalues --- 0.26216 0.26432 0.26869 0.26948 0.27188 Eigenvalues --- 0.27333 0.27401 0.27743 0.27773 0.27828 Eigenvalues --- 0.28280 0.28318 0.28541 0.28996 0.30001 Eigenvalues --- 0.30316 0.30365 0.30425 0.30507 0.30597 Eigenvalues --- 0.30624 0.30648 0.30705 0.30780 0.30804 Eigenvalues --- 0.30837 0.30873 0.30904 0.31090 0.31140 Eigenvalues --- 0.31162 0.31196 0.31332 0.31583 0.31612 Eigenvalues --- 0.31659 0.31791 0.31797 0.31876 0.31934 Eigenvalues --- 0.31939 0.31950 0.32023 0.32236 0.32981 Eigenvalues --- 0.33179 0.33553 0.34014 0.36703 0.37536 Eigenvalues --- 0.38446 0.38875 0.40095 0.40607 0.40751 Eigenvalues --- 0.40799 0.40925 0.41086 0.41218 0.41657 Eigenvalues --- 0.41815 0.42158 0.42483 0.42820 0.42946 Eigenvalues --- 0.43070 0.43373 0.43687 0.43756 0.44167 Eigenvalues --- 0.44564 0.46468 0.46933 0.47522 0.50126 Eigenvalues --- 0.50425 0.51837 0.52362 0.52643 0.53096 Eigenvalues --- 0.53353 0.53418 0.53439 0.53730 0.53808 Eigenvalues --- 0.53929 0.54134 0.54451 0.54682 0.54760 Eigenvalues --- 0.61746 0.66346 0.87715 0.89941 0.90113 Eigenvalues --- 0.90451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.60844825D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.47D-05 SmlDif= 1.00D-05 RMS Error= 0.2463195217D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.15021 0.05832 -0.11111 -0.05947 -0.03795 Iteration 1 RMS(Cart)= 0.01626165 RMS(Int)= 0.00005253 Iteration 2 RMS(Cart)= 0.00011455 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000206 ITry= 1 IFail=0 DXMaxC= 7.45D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53445 0.00002 0.00005 0.00010 0.00014 2.53459 R2 2.58130 -0.00002 0.00000 0.00006 0.00006 2.58136 R3 2.84760 0.00007 -0.00014 0.00006 -0.00008 2.84752 R4 2.90652 -0.00006 0.00020 0.00012 0.00032 2.90685 R5 2.07320 0.00005 -0.00008 0.00021 0.00013 2.07333 R6 2.69207 -0.00004 0.00008 -0.00005 0.00004 2.69210 R7 2.67589 -0.00034 0.00019 0.00012 0.00030 2.67619 R8 2.89900 -0.00008 -0.00005 -0.00032 -0.00037 2.89863 R9 2.07829 0.00002 -0.00008 0.00008 0.00000 2.07829 R10 2.66338 0.00002 0.00011 0.00012 0.00024 2.66361 R11 2.83985 -0.00013 0.00003 -0.00047 -0.00044 2.83941 R12 2.07611 0.00001 -0.00006 0.00008 0.00002 2.07613 R13 2.71625 0.00012 0.00026 0.00056 0.00082 2.71707 R14 2.04955 0.00001 -0.00002 0.00003 0.00001 2.04956 R15 2.71611 -0.00010 0.00012 0.00026 0.00038 2.71649 R16 1.85110 -0.00003 -0.00005 -0.00018 -0.00023 1.85087 R17 1.83322 0.00000 0.00002 -0.00001 0.00001 1.83323 R18 2.54724 -0.00031 0.00015 -0.00052 -0.00037 2.54686 R19 2.28766 -0.00004 0.00003 0.00014 0.00017 2.28783 R20 2.72573 -0.00013 0.00002 -0.00035 -0.00033 2.72540 R21 2.06355 0.00000 0.00004 0.00013 0.00016 2.06371 R22 2.06727 0.00001 -0.00009 -0.00001 -0.00010 2.06717 R23 2.05945 0.00000 0.00001 0.00012 0.00013 2.05958 R24 2.90745 0.00016 -0.00022 0.00065 0.00043 2.90788 R25 2.06691 -0.00008 0.00017 0.00026 0.00043 2.06734 R26 2.70214 0.00004 -0.00030 -0.00064 -0.00094 2.70120 R27 2.87482 -0.00013 0.00018 -0.00014 0.00004 2.87486 R28 2.92676 0.00011 -0.00002 0.00018 0.00016 2.92692 R29 2.06808 0.00005 -0.00013 0.00013 0.00000 2.06807 R30 2.66526 0.00007 -0.00016 -0.00063 -0.00079 2.66447 R31 2.67837 0.00014 0.00044 0.00109 0.00153 2.67991 R32 2.89691 0.00005 0.00022 0.00026 0.00048 2.89738 R33 2.07684 -0.00008 0.00011 -0.00001 0.00009 2.07693 R34 2.68351 -0.00003 -0.00003 -0.00032 -0.00035 2.68316 R35 2.95735 0.00018 -0.00065 -0.00018 -0.00084 2.95651 R36 2.06537 -0.00003 0.00006 0.00017 0.00023 2.06560 R37 2.70726 0.00005 0.00025 0.00038 0.00063 2.70788 R38 2.05443 0.00012 0.00000 0.00048 0.00048 2.05490 R39 2.70039 -0.00010 0.00043 0.00035 0.00078 2.70116 R40 1.83667 -0.00009 0.00029 0.00022 0.00051 1.83718 R41 1.84120 0.00011 -0.00001 0.00027 0.00026 1.84146 R42 2.52897 0.00008 0.00000 0.00008 0.00008 2.52905 R43 2.29341 -0.00010 -0.00001 -0.00001 -0.00002 2.29339 R44 2.72060 0.00001 0.00011 0.00017 0.00027 2.72087 R45 2.05956 0.00000 -0.00002 0.00009 0.00007 2.05963 R46 2.06514 -0.00001 0.00000 0.00008 0.00007 2.06521 R47 2.06506 0.00002 -0.00002 0.00010 0.00008 2.06514 R48 2.90989 -0.00031 0.00028 -0.00077 -0.00049 2.90940 R49 2.07232 -0.00002 0.00014 0.00035 0.00049 2.07281 R50 2.71383 -0.00012 -0.00045 -0.00108 -0.00152 2.71231 R51 2.87409 0.00001 -0.00008 -0.00008 -0.00016 2.87393 R52 2.93842 -0.00015 0.00024 -0.00027 -0.00004 2.93839 R53 2.06550 0.00003 -0.00007 0.00010 0.00004 2.06554 R54 2.70583 -0.00004 0.00020 -0.00017 0.00003 2.70586 R55 2.65206 -0.00004 0.00000 0.00007 0.00007 2.65213 R56 2.90292 -0.00005 -0.00013 -0.00030 -0.00043 2.90248 R57 2.07477 0.00000 -0.00001 0.00012 0.00012 2.07489 R58 2.67148 0.00002 -0.00021 -0.00026 -0.00046 2.67101 R59 2.95558 0.00022 -0.00107 -0.00047 -0.00154 2.95404 R60 2.06147 -0.00002 0.00010 0.00034 0.00045 2.06192 R61 2.69099 -0.00009 0.00077 0.00095 0.00172 2.69271 R62 2.06682 0.00002 -0.00009 0.00005 -0.00004 2.06678 R63 2.70074 -0.00001 -0.00008 -0.00010 -0.00018 2.70056 R64 1.84147 -0.00006 -0.00004 -0.00020 -0.00024 1.84123 R65 1.83398 0.00003 -0.00006 -0.00012 -0.00019 1.83379 R66 2.54046 -0.00005 -0.00014 -0.00017 -0.00032 2.54015 R67 2.28652 0.00016 0.00004 0.00033 0.00038 2.28690 R68 2.72682 0.00000 0.00004 0.00002 0.00007 2.72689 R69 2.06462 0.00000 -0.00001 0.00007 0.00006 2.06468 R70 2.06434 0.00000 -0.00001 0.00008 0.00007 2.06441 R71 2.05917 0.00000 -0.00001 0.00011 0.00011 2.05928 R72 2.92576 -0.00009 0.00014 -0.00004 0.00010 2.92586 R73 2.07139 0.00001 0.00001 0.00016 0.00016 2.07156 R74 2.70285 0.00001 -0.00003 0.00001 -0.00002 2.70283 R75 2.92320 -0.00013 -0.00006 -0.00035 -0.00041 2.92279 R76 2.91602 0.00001 0.00008 0.00008 0.00016 2.91618 R77 2.07156 0.00001 0.00003 0.00017 0.00019 2.07175 R78 2.75570 0.00000 0.00005 0.00003 0.00008 2.75578 R79 2.59370 -0.00003 -0.00001 0.00007 0.00006 2.59376 R80 2.90882 -0.00004 -0.00011 -0.00035 -0.00046 2.90836 R81 2.07675 -0.00001 -0.00001 0.00001 0.00000 2.07675 R82 2.68931 -0.00006 0.00003 -0.00006 -0.00003 2.68928 R83 2.90058 -0.00004 0.00011 0.00010 0.00021 2.90079 R84 2.07144 0.00000 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-0.00259 -0.00271 3.08515 D157 -1.09161 0.00003 -0.00002 -0.00185 -0.00188 -1.09349 D158 0.92907 0.00002 -0.00016 -0.00276 -0.00292 0.92614 D159 -1.09307 -0.00003 0.00022 -0.00241 -0.00220 -1.09526 D160 1.01064 0.00004 0.00032 -0.00167 -0.00136 1.00929 D161 3.03132 0.00003 0.00018 -0.00259 -0.00240 3.02892 D162 1.11412 0.00000 -0.00055 -0.00074 -0.00129 1.11283 D163 -3.06102 -0.00001 -0.00061 -0.00042 -0.00103 -3.06205 D164 -0.98783 0.00000 -0.00039 -0.00048 -0.00087 -0.98870 D165 -2.56668 0.00013 0.00013 0.00660 0.00673 -2.55995 D166 -0.49053 0.00002 0.00048 0.00564 0.00612 -0.48441 D167 1.59551 0.00001 0.00071 0.00641 0.00712 1.60263 D168 1.60844 0.00014 -0.00044 0.00657 0.00613 1.61458 D169 -2.59859 0.00003 -0.00009 0.00561 0.00552 -2.59307 D170 -0.51255 0.00002 0.00014 0.00638 0.00653 -0.50603 D171 -0.44042 0.00007 -0.00044 0.00551 0.00508 -0.43534 D172 1.63573 -0.00005 -0.00009 0.00455 0.00446 1.64019 D173 -2.56141 -0.00006 0.00014 0.00533 0.00547 -2.55594 D174 1.51602 0.00008 0.00602 0.02168 0.02769 1.54371 D175 -0.62842 0.00015 0.00609 0.02153 0.02762 -0.60079 D176 -2.70837 0.00003 0.00625 0.02031 0.02656 -2.68181 D177 2.69021 0.00004 0.00037 0.00341 0.00378 2.69398 D178 -1.50747 0.00005 0.00019 0.00305 0.00323 -1.50424 D179 0.60978 0.00007 0.00005 0.00326 0.00330 0.61308 D180 3.11695 -0.00003 0.00048 -0.00193 -0.00146 3.11549 D181 0.02117 0.00000 -0.00027 0.00034 0.00007 0.02123 D182 -1.06448 0.00000 -0.00013 -0.00065 -0.00078 -1.06525 D183 1.04186 -0.00001 -0.00007 -0.00061 -0.00069 1.04117 D184 3.12820 0.00000 -0.00012 -0.00057 -0.00069 3.12751 D185 -2.56639 0.00003 0.00024 0.00073 0.00098 -2.56541 D186 1.59907 0.00004 0.00019 0.00062 0.00081 1.59988 D187 -0.48841 0.00001 0.00042 0.00065 0.00107 -0.48734 D188 1.69611 -0.00002 0.00043 0.00029 0.00072 1.69683 D189 -0.42162 -0.00001 0.00038 0.00018 0.00055 -0.42107 D190 -2.50910 -0.00004 0.00061 0.00021 0.00081 -2.50828 D191 -0.50820 0.00003 0.00012 0.00052 0.00064 -0.50756 D192 -2.62593 0.00003 0.00007 0.00041 0.00047 -2.62546 D193 1.56978 0.00001 0.00030 0.00044 0.00074 1.57051 D194 -0.68789 0.00004 -0.00063 -0.00028 -0.00091 -0.68880 D195 -2.74039 0.00001 -0.00048 -0.00034 -0.00082 -2.74121 D196 1.54429 -0.00006 -0.00029 -0.00069 -0.00098 1.54331 D197 2.46306 0.00001 -0.00018 0.00498 0.00480 2.46786 D198 -0.70817 0.00009 -0.00011 0.00650 0.00639 -0.70177 D199 -1.74879 -0.00003 -0.00022 0.00460 0.00439 -1.74440 D200 1.36317 0.00005 -0.00014 0.00612 0.00597 1.36915 D201 0.22966 0.00003 -0.00034 0.00517 0.00483 0.23448 D202 -2.94157 0.00011 -0.00027 0.00668 0.00642 -2.93515 D203 1.60236 0.00000 0.00071 0.00169 0.00240 1.60477 D204 -0.49439 0.00001 0.00080 0.00190 0.00270 -0.49169 D205 -2.56695 0.00000 0.00071 0.00166 0.00237 -2.56458 D206 -0.46182 -0.00001 0.00089 0.00170 0.00259 -0.45923 D207 -2.55857 0.00000 0.00098 0.00191 0.00289 -2.55568 D208 1.65206 -0.00001 0.00089 0.00166 0.00256 1.65461 D209 -2.56716 0.00000 0.00079 0.00174 0.00253 -2.56463 D210 1.61927 0.00001 0.00088 0.00195 0.00283 1.62211 D211 -0.45328 0.00000 0.00079 0.00171 0.00250 -0.45079 D212 1.17498 -0.00004 0.00002 -0.00065 -0.00064 1.17434 D213 -0.91324 -0.00003 0.00017 -0.00057 -0.00040 -0.91364 D214 -2.95056 -0.00003 0.00007 -0.00062 -0.00056 -2.95112 D215 0.57928 0.00001 -0.00136 -0.00137 -0.00273 0.57655 D216 2.71240 -0.00001 -0.00136 -0.00147 -0.00282 2.70958 D217 -1.53606 -0.00002 -0.00136 -0.00151 -0.00287 -1.53893 D218 -0.60134 0.00000 -0.00114 -0.00199 -0.00313 -0.60447 D219 1.43182 0.00001 -0.00121 -0.00205 -0.00326 1.42856 D220 -2.84260 0.00002 -0.00113 -0.00194 -0.00308 -2.84568 D221 1.48708 0.00000 -0.00120 -0.00202 -0.00322 1.48386 D222 -2.76294 0.00001 -0.00128 -0.00208 -0.00336 -2.76630 D223 -0.75418 0.00001 -0.00120 -0.00197 -0.00317 -0.75735 D224 -2.68314 0.00000 -0.00120 -0.00211 -0.00331 -2.68645 D225 -0.64998 0.00000 -0.00127 -0.00217 -0.00345 -0.65343 D226 1.35878 0.00001 -0.00120 -0.00206 -0.00326 1.35552 D227 -2.97788 0.00002 0.00063 0.00335 0.00399 -2.97390 D228 -0.85209 0.00002 0.00057 0.00328 0.00385 -0.84824 D229 1.25178 0.00002 0.00054 0.00305 0.00359 1.25537 D230 -1.02232 0.00002 0.00053 0.00122 0.00176 -1.02057 D231 1.06557 0.00001 0.00053 0.00105 0.00158 1.06716 D232 -3.13384 0.00002 0.00056 0.00113 0.00169 -3.13215 D233 -3.05132 0.00001 0.00056 0.00111 0.00166 -3.04966 D234 -0.96342 -0.00001 0.00056 0.00094 0.00149 -0.96193 D235 1.12035 0.00000 0.00059 0.00101 0.00160 1.12194 D236 1.19112 0.00001 0.00040 0.00083 0.00123 1.19235 D237 -3.00417 -0.00001 0.00040 0.00066 0.00106 -3.00311 D238 -0.92040 0.00001 0.00043 0.00074 0.00117 -0.91923 D239 1.10632 0.00001 -0.00030 0.00080 0.00050 1.10682 D240 -1.10376 0.00004 -0.00017 0.00116 0.00099 -1.10277 D241 3.12529 0.00003 -0.00025 0.00099 0.00074 3.12603 D242 -0.01737 0.00010 0.00011 0.00332 0.00343 -0.01394 D243 -3.12964 0.00003 0.00004 0.00183 0.00186 -3.12778 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.074536 0.001800 NO RMS Displacement 0.016271 0.001200 NO Predicted change in Energy=-1.479225D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:50:58 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.483858 -0.125652 0.968609 2 6 0 -5.959340 -0.047926 -0.851794 3 6 0 -6.700310 1.202144 -1.356238 4 6 0 -8.203014 0.995540 -1.128169 5 6 0 -8.456233 0.456537 0.251328 6 1 0 -6.529644 1.264393 -2.440913 7 1 0 -8.690913 1.973450 -1.240695 8 1 0 -9.433885 0.558557 0.709698 9 1 0 -6.321849 -0.912551 -1.421681 10 8 0 -6.199930 -0.288417 0.531595 11 8 0 -4.560285 -0.010801 -1.068185 12 8 0 -6.314157 2.382654 -0.689874 13 1 0 -5.449939 2.651434 -1.064282 14 8 0 -8.643965 0.094631 -2.158326 15 1 0 -9.495414 -0.278017 -1.880355 16 6 0 -7.738713 -0.623117 2.367946 17 8 0 -7.023562 -1.661756 2.843549 18 8 0 -8.568848 -0.091355 3.070674 19 6 0 -6.374232 -2.630729 1.995336 20 1 0 -6.364153 -3.552999 2.580085 21 1 0 -6.940478 -2.795643 1.074043 22 1 0 -5.355964 -2.329679 1.749681 23 6 0 -2.372143 -0.427469 -0.209274 24 6 0 -0.958747 1.366887 -0.824140 25 6 0 -1.845961 2.205719 0.128844 26 6 0 -3.325544 1.920456 -0.154443 27 6 0 -3.658307 0.397152 -0.025865 28 1 0 -1.821739 -0.431826 0.736162 29 1 0 -1.649444 3.269330 -0.066236 30 1 0 -3.930039 2.482651 0.562018 31 1 0 -4.090071 0.185381 0.949424 32 1 0 -0.755363 1.911394 -1.751400 33 8 0 -1.571846 0.165360 -1.234602 34 8 0 0.259915 1.141671 -0.134738 35 8 0 -1.620758 1.892421 1.495283 36 1 0 -0.659496 1.783240 1.591296 37 8 0 -3.645890 2.413544 -1.461188 38 1 0 -3.726105 1.630150 -2.035144 39 6 0 -2.682977 -1.884085 -0.519167 40 8 0 -2.095751 -2.335820 -1.633703 41 8 0 -3.385352 -2.556850 0.206716 42 6 0 -2.355266 -3.717641 -1.944050 43 1 0 -1.814654 -3.912180 -2.870223 44 1 0 -1.992752 -4.363293 -1.140267 45 1 0 -3.427173 -3.881392 -2.079945 46 6 0 2.643225 1.027056 -0.432299 47 6 0 3.529606 -0.997569 0.411492 48 6 0 2.647142 -1.667138 -0.679714 49 6 0 1.234931 -1.065593 -0.626050 50 6 0 1.278668 0.475548 -0.884129 51 1 0 3.360616 0.849537 -1.242846 52 1 0 2.576023 -2.735471 -0.436461 53 1 0 0.606427 -1.538603 -1.382218 54 1 0 1.147925 0.682620 -1.950052 55 1 0 3.472537 -1.549023 1.353493 56 8 0 3.073127 0.319247 0.739987 57 8 0 4.851422 -0.948766 -0.057644 58 8 0 3.163417 -1.477968 -1.981823 59 1 0 4.025447 -1.931280 -2.009058 60 8 0 0.648982 -1.383164 0.633397 61 1 0 0.896268 -0.679906 1.254647 62 6 0 2.611195 2.530318 -0.204106 63 8 0 3.209125 2.903120 0.940594 64 8 0 2.134405 3.294448 -1.012372 65 6 0 3.233220 4.325284 1.183775 66 1 0 3.784177 4.837013 0.391115 67 1 0 2.215006 4.718926 1.225089 68 1 0 3.733001 4.445401 2.144656 69 6 0 7.128830 -1.750417 0.112062 70 6 0 7.519819 0.545442 -0.534394 71 6 0 6.780021 1.142100 0.681371 72 6 0 6.304426 0.043149 1.648197 73 6 0 5.893618 -1.221554 0.881333 74 1 0 7.644740 -2.472875 0.755172 75 1 0 5.907879 1.701437 0.314983 76 1 0 7.164365 -0.222592 2.273971 77 1 0 5.549858 -1.986245 1.587334 78 1 0 6.814189 0.368269 -1.354529 79 8 0 8.101947 -0.738111 -0.159904 80 8 0 8.526114 1.352129 -1.004012 81 1 0 8.899128 1.814561 -0.229986 82 8 0 7.683970 2.024180 1.337143 83 1 0 7.276519 2.278924 2.180737 84 8 0 5.316874 0.531615 2.535398 85 1 0 4.534437 0.793878 2.008420 86 6 0 6.760036 -2.498330 -1.190557 87 8 0 7.605310 -2.253054 -2.199518 88 8 0 5.821080 -3.255667 -1.289306 89 1 0 8.276885 -1.620864 -1.858013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342729 0.0223782 0.0212214 Leave Link 202 at Sat Mar 29 09:50:58 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7763.7493191984 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 09:50:58 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 708 713 725 735 747 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:51:01 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:51:02 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom3d-213001/Gau-59529.chk" B after Tr= 0.001400 -0.001971 0.002176 Rot= 1.000000 0.000096 0.000018 -0.000092 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= -2856.86099089416 Leave Link 401 at Sat Mar 29 09:51:08 2014, MaxMem= 1048576000 cpu: 52.5 (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= -2856.96742526189 DIIS: error= 3.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96742526189 IErMin= 1 ErrMin= 3.43D-04 ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-04 BMatP= 6.16D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.360 Goal= None Shift= 0.000 RMSDP=5.47D-05 MaxDP=4.30D-03 OVMax= 4.01D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.47D-05 CP: 1.00D+00 E= -2856.96853286896 Delta-E= -0.001107607073 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96853286896 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 5.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 6.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-01 0.106D+01 Coeff: -0.584D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=6.02D-04 DE=-1.11D-03 OVMax= 8.96D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 9.62D-06 CP: 1.00D+00 1.07D+00 E= -2856.96853441279 Delta-E= -0.000001543825 Rises=F Damp=F DIIS: error= 9.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96853441279 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 9.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-01 0.636D+00 0.411D+00 Coeff: -0.475D-01 0.636D+00 0.411D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=4.99D-04 DE=-1.54D-06 OVMax= 6.65D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96848135945 Delta-E= 0.000053053336 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96848135945 IErMin= 1 ErrMin= 6.36D-05 ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-06 BMatP= 7.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=4.99D-04 DE= 5.31D-05 OVMax= 5.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -2856.96848476890 Delta-E= -0.000003409448 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96848476890 IErMin= 1 ErrMin= 6.36D-05 ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 7.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D+00 0.603D+00 Coeff: 0.397D+00 0.603D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=5.69D-04 DE=-3.41D-06 OVMax= 7.52D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.87D-06 CP: 1.00D+00 9.86D-01 E= -2856.96848490737 Delta-E= -0.000000138467 Rises=F Damp=F DIIS: error= 6.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96848490737 IErMin= 1 ErrMin= 6.36D-05 ErrMax= 6.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-06 BMatP= 4.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.687D-03 0.494D+00 0.505D+00 Coeff: 0.687D-03 0.494D+00 0.505D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=3.01D-04 DE=-1.38D-07 OVMax= 3.95D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.55D-07 CP: 1.00D+00 1.00D+00 5.10D-01 E= -2856.96848803876 Delta-E= -0.000003131398 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96848803876 IErMin= 4 ErrMin= 4.86D-06 ErrMax= 4.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 4.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-02 0.297D+00 0.313D+00 0.394D+00 Coeff: -0.478D-02 0.297D+00 0.313D+00 0.394D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=2.89D-05 DE=-3.13D-06 OVMax= 2.49D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.00D+00 5.15D-01 4.78D-01 E= -2856.96848808259 Delta-E= -0.000000043825 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96848808259 IErMin= 5 ErrMin= 7.36D-07 ErrMax= 7.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.101D+00 0.108D+00 0.187D+00 0.606D+00 Coeff: -0.222D-02 0.101D+00 0.108D+00 0.187D+00 0.606D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.79D-08 MaxDP=5.06D-06 DE=-4.38D-08 OVMax= 9.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 1.00D+00 5.16D-01 5.13D-01 7.63D-01 E= -2856.96848808368 Delta-E= -0.000000001088 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96848808368 IErMin= 6 ErrMin= 3.90D-07 ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-03 0.364D-01 0.394D-01 0.788D-01 0.351D+00 0.496D+00 Coeff: -0.929D-03 0.364D-01 0.394D-01 0.788D-01 0.351D+00 0.496D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.89D-06 DE=-1.09D-09 OVMax= 4.83D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.00D+00 5.16D-01 5.15D-01 8.02D-01 CP: 7.46D-01 E= -2856.96848808403 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96848808403 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.122D-02 0.158D-02 0.892D-02 0.873D-01 0.309D+00 Coeff-Com: 0.592D+00 Coeff: -0.107D-03 0.122D-02 0.158D-02 0.892D-02 0.873D-01 0.309D+00 Coeff: 0.592D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.34D-09 MaxDP=1.01D-06 DE=-3.53D-10 OVMax= 1.40D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.15D-09 CP: 1.00D+00 1.00D+00 5.16D-01 5.17D-01 8.19D-01 CP: 7.93D-01 6.57D-01 E= -2856.96848808407 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96848808407 IErMin= 8 ErrMin= 5.27D-08 ErrMax= 5.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-12 BMatP= 3.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-04-0.327D-02-0.339D-02-0.316D-02 0.152D-01 0.136D+00 Coeff-Com: 0.360D+00 0.499D+00 Coeff: 0.361D-04-0.327D-02-0.339D-02-0.316D-02 0.152D-01 0.136D+00 Coeff: 0.360D+00 0.499D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=3.02D-07 DE=-3.64D-11 OVMax= 3.13D-07 SCF Done: E(RB3LYP) = -2856.96848808 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0087 KE= 2.832463913964D+03 PE=-2.221981503621D+04 EE= 8.766633314963D+03 Leave Link 502 at Sat Mar 29 09:56:29 2014, MaxMem= 1048576000 cpu: 2557.8 (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 09:56:30 2014, MaxMem= 1048576000 cpu: 6.1 (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 09:56:30 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 09:58:22 2014, MaxMem= 1048576000 cpu: 894.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.35023895D+00-5.35726627D-02-1.80565730D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005656 0.000198435 -0.000159542 2 6 0.000213452 0.000125850 -0.000148336 3 6 0.000095597 0.000036405 0.000138811 4 6 -0.000169602 -0.000143863 -0.000020461 5 6 0.000087102 -0.000043465 -0.000036588 6 1 0.000013124 -0.000030701 -0.000008615 7 1 0.000095643 0.000013993 -0.000002116 8 1 -0.000000600 -0.000032000 -0.000020355 9 1 -0.000019811 0.000012449 0.000016201 10 8 0.000177973 0.000013873 0.000027426 11 8 -0.000199629 -0.000004590 0.000041815 12 8 -0.000156096 -0.000022834 0.000066137 13 1 0.000017078 -0.000020247 -0.000069428 14 8 -0.000019500 0.000053889 -0.000024306 15 1 0.000008504 0.000014971 0.000023368 16 6 -0.000120627 -0.000210935 0.000206537 17 8 -0.000049366 0.000117224 -0.000048764 18 8 0.000189425 -0.000022135 -0.000062901 19 6 0.000076810 -0.000034235 0.000082508 20 1 -0.000025241 0.000081025 -0.000001284 21 1 -0.000016976 0.000001028 0.000004212 22 1 -0.000045297 -0.000016331 -0.000036038 23 6 0.000250959 -0.000340052 0.000446340 24 6 0.000269960 -0.000080992 0.000130359 25 6 -0.000383341 0.000112475 -0.000069173 26 6 0.000172019 0.000420960 -0.000080664 27 6 -0.000301003 -0.000318512 0.000131119 28 1 0.000105661 0.000009406 -0.000175990 29 1 0.000154607 -0.000144768 0.000024310 30 1 0.000087748 -0.000064989 -0.000049208 31 1 -0.000086421 0.000000260 -0.000044252 32 1 -0.000059271 0.000013757 0.000026893 33 8 0.000012656 0.000109037 -0.000262975 34 8 0.000067812 -0.000001734 0.000035101 35 8 0.000454431 -0.000124563 -0.000056713 36 1 -0.000397993 0.000109754 0.000093659 37 8 -0.000056041 0.000092715 0.000066089 38 1 0.000051826 -0.000097206 -0.000056226 39 6 -0.000962757 0.000315738 -0.000300719 40 8 0.000239110 -0.000107605 0.000127897 41 8 0.000405108 -0.000072775 0.000106423 42 6 0.000031733 0.000036529 0.000052682 43 1 -0.000017829 -0.000017267 0.000034326 44 1 -0.000010717 0.000014904 -0.000031854 45 1 0.000019321 -0.000003893 -0.000008232 46 6 -0.000010678 -0.000074496 -0.000270265 47 6 -0.000057483 0.000026940 -0.000142221 48 6 0.000042726 0.000021768 0.000495867 49 6 -0.000446890 -0.000739805 0.000256929 50 6 -0.000022873 0.000614433 -0.000008160 51 1 -0.000016235 0.000010178 0.000165477 52 1 0.000027052 0.000037332 -0.000018115 53 1 0.000163902 -0.000006852 -0.000008590 54 1 0.000015240 -0.000007920 0.000030518 55 1 0.000016015 0.000003325 -0.000006599 56 8 -0.000060451 -0.000236659 0.000001068 57 8 -0.000079580 0.000022729 -0.000003365 58 8 -0.000004560 0.000070046 -0.000196424 59 1 0.000058546 -0.000019254 0.000010332 60 8 0.000314956 0.000249206 -0.000337328 61 1 -0.000118969 0.000040518 0.000018780 62 6 0.000001998 0.000090337 -0.000084867 63 8 -0.000005863 0.000028735 0.000003691 64 8 -0.000053142 -0.000018648 0.000046244 65 6 -0.000000560 -0.000011505 0.000021214 66 1 -0.000020110 -0.000008614 0.000011619 67 1 0.000033196 0.000008634 -0.000017035 68 1 -0.000016990 0.000004965 -0.000043688 69 6 -0.000047272 -0.000003029 0.000065314 70 6 -0.000044628 -0.000044537 -0.000099010 71 6 0.000015260 0.000033602 -0.000026139 72 6 -0.000023353 -0.000023114 -0.000029351 73 6 0.000032228 0.000022195 0.000076298 74 1 0.000009520 0.000045035 -0.000004888 75 1 0.000035903 -0.000004755 0.000013462 76 1 -0.000053155 0.000008721 0.000004009 77 1 0.000035691 -0.000017602 -0.000068226 78 1 0.000056691 -0.000017205 0.000030929 79 8 0.000060861 -0.000048460 -0.000036816 80 8 -0.000026576 -0.000044326 0.000013332 81 1 0.000008772 -0.000005658 0.000021401 82 8 -0.000028522 0.000020222 -0.000022213 83 1 0.000008516 -0.000035191 -0.000003724 84 8 0.000064945 0.000000065 0.000099305 85 1 -0.000022515 0.000026769 -0.000054702 86 6 -0.000114844 -0.000076569 -0.000098503 87 8 0.000031154 -0.000053110 0.000134621 88 8 0.000130832 0.000029946 -0.000020916 89 1 -0.000093957 0.000132620 -0.000026737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962757 RMS 0.000148050 Leave Link 716 at Sat Mar 29 09:58:22 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428329 RMS 0.000079253 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 = .79253D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 DE= -5.56D-06 DEPred=-1.48D-05 R= 3.76D-01 Trust test= 3.76D-01 RLast= 7.55D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00101 0.00264 0.00316 0.00402 0.00441 Eigenvalues --- 0.00469 0.00510 0.00541 0.00590 0.00626 Eigenvalues --- 0.00677 0.00739 0.00973 0.01098 0.01124 Eigenvalues --- 0.01273 0.01291 0.01303 0.01367 0.01376 Eigenvalues --- 0.01381 0.01455 0.01466 0.01480 0.01518 Eigenvalues --- 0.01522 0.01545 0.01575 0.01601 0.01657 Eigenvalues --- 0.01761 0.01871 0.01893 0.02128 0.02161 Eigenvalues --- 0.02211 0.02237 0.02444 0.02531 0.02885 Eigenvalues --- 0.03063 0.03097 0.03358 0.03653 0.03714 Eigenvalues --- 0.03830 0.04265 0.04323 0.04357 0.04520 Eigenvalues --- 0.04547 0.04601 0.04676 0.04717 0.04741 Eigenvalues --- 0.04792 0.04867 0.04889 0.04927 0.04958 Eigenvalues --- 0.05052 0.05069 0.05194 0.05264 0.05335 Eigenvalues --- 0.05422 0.05479 0.05612 0.05675 0.05772 Eigenvalues --- 0.05881 0.05902 0.05998 0.06072 0.06234 Eigenvalues --- 0.06471 0.06575 0.06617 0.06664 0.06781 Eigenvalues --- 0.06852 0.06876 0.06939 0.07045 0.07121 Eigenvalues --- 0.07142 0.07427 0.07449 0.07633 0.07859 Eigenvalues --- 0.08322 0.08591 0.08647 0.09004 0.09229 Eigenvalues --- 0.09471 0.09707 0.10069 0.10236 0.10247 Eigenvalues --- 0.10373 0.10690 0.10691 0.10735 0.10835 Eigenvalues --- 0.11468 0.11615 0.12303 0.12439 0.13140 Eigenvalues --- 0.13421 0.15299 0.15611 0.15715 0.15831 Eigenvalues --- 0.15928 0.15981 0.15992 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16010 Eigenvalues --- 0.16019 0.16032 0.16044 0.16064 0.16157 Eigenvalues --- 0.16208 0.16248 0.16340 0.16513 0.16807 Eigenvalues --- 0.16892 0.17384 0.17560 0.17769 0.18502 Eigenvalues --- 0.19130 0.19327 0.19601 0.19910 0.20251 Eigenvalues --- 0.20410 0.20679 0.20912 0.21519 0.21672 Eigenvalues --- 0.21987 0.23246 0.23742 0.24222 0.24706 Eigenvalues --- 0.24749 0.24973 0.24999 0.25011 0.25032 Eigenvalues --- 0.25074 0.25260 0.25336 0.25634 0.26166 Eigenvalues --- 0.26242 0.26327 0.26938 0.26941 0.27161 Eigenvalues --- 0.27380 0.27450 0.27755 0.27803 0.27939 Eigenvalues --- 0.28283 0.28305 0.28559 0.29190 0.29881 Eigenvalues --- 0.30297 0.30369 0.30431 0.30505 0.30595 Eigenvalues --- 0.30625 0.30645 0.30707 0.30783 0.30797 Eigenvalues --- 0.30816 0.30870 0.30906 0.31090 0.31157 Eigenvalues --- 0.31188 0.31237 0.31325 0.31579 0.31616 Eigenvalues --- 0.31653 0.31750 0.31791 0.31862 0.31934 Eigenvalues --- 0.31939 0.31950 0.32011 0.32260 0.32663 Eigenvalues --- 0.33211 0.33555 0.33981 0.36738 0.37508 Eigenvalues --- 0.38534 0.38835 0.40124 0.40653 0.40726 Eigenvalues --- 0.40864 0.40928 0.41087 0.41262 0.41670 Eigenvalues --- 0.41750 0.42227 0.42547 0.42841 0.42949 Eigenvalues --- 0.43158 0.43382 0.43692 0.43800 0.44281 Eigenvalues --- 0.44561 0.46465 0.47111 0.48113 0.50219 Eigenvalues --- 0.50603 0.51840 0.52342 0.52646 0.53102 Eigenvalues --- 0.53383 0.53419 0.53440 0.53724 0.53764 Eigenvalues --- 0.54017 0.54134 0.54457 0.54767 0.55696 Eigenvalues --- 0.60950 0.67052 0.87887 0.89940 0.90088 Eigenvalues --- 0.90408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.65898440D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.07D-05 SmlDif= 1.00D-05 RMS Error= 0.2089950743D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61039 0.61449 -0.20506 -0.03900 0.01917 Iteration 1 RMS(Cart)= 0.00624188 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 ITry= 1 IFail=0 DXMaxC= 2.63D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53459 -0.00004 -0.00004 0.00004 0.00001 2.53460 R2 2.58136 -0.00006 -0.00005 -0.00004 -0.00009 2.58127 R3 2.84752 0.00015 -0.00003 0.00022 0.00019 2.84771 R4 2.90685 -0.00006 -0.00004 -0.00007 -0.00011 2.90674 R5 2.07333 -0.00001 -0.00003 -0.00006 -0.00010 2.07324 R6 2.69210 -0.00009 0.00001 -0.00012 -0.00011 2.69199 R7 2.67619 -0.00037 -0.00006 -0.00038 -0.00044 2.67575 R8 2.89863 0.00002 0.00011 -0.00020 -0.00009 2.89854 R9 2.07829 0.00001 -0.00001 -0.00009 -0.00010 2.07819 R10 2.66361 -0.00007 -0.00002 0.00002 0.00000 2.66361 R11 2.83941 -0.00003 0.00013 -0.00026 -0.00013 2.83928 R12 2.07613 -0.00003 0.00000 -0.00015 -0.00015 2.07598 R13 2.71707 -0.00004 -0.00015 0.00037 0.00022 2.71729 R14 2.04956 -0.00001 0.00000 -0.00006 -0.00006 2.04950 R15 2.71649 -0.00008 -0.00013 0.00009 -0.00004 2.71645 R16 1.85087 0.00004 0.00005 -0.00005 0.00000 1.85087 R17 1.83323 -0.00001 0.00000 0.00002 0.00002 1.83325 R18 2.54686 -0.00014 0.00020 -0.00057 -0.00037 2.54649 R19 2.28783 -0.00018 -0.00002 -0.00011 -0.00013 2.28770 R20 2.72540 -0.00004 0.00013 -0.00025 -0.00012 2.72528 R21 2.06371 -0.00007 -0.00002 -0.00014 -0.00016 2.06355 R22 2.06717 0.00001 0.00000 -0.00009 -0.00009 2.06708 R23 2.05958 -0.00004 -0.00001 -0.00010 -0.00011 2.05947 R24 2.90788 0.00009 -0.00021 0.00059 0.00038 2.90826 R25 2.06734 -0.00010 -0.00003 -0.00017 -0.00020 2.06714 R26 2.70120 0.00018 0.00021 -0.00019 0.00001 2.70121 R27 2.87486 -0.00010 0.00001 -0.00017 -0.00016 2.87470 R28 2.92692 0.00002 0.00001 0.00010 0.00011 2.92703 R29 2.06807 -0.00003 0.00000 -0.00016 -0.00016 2.06791 R30 2.66447 0.00004 0.00016 -0.00031 -0.00015 2.66433 R31 2.67991 -0.00014 -0.00034 0.00051 0.00017 2.68008 R32 2.89738 -0.00012 -0.00004 -0.00012 -0.00016 2.89723 R33 2.07693 -0.00012 0.00003 -0.00031 -0.00029 2.07665 R34 2.68316 0.00005 0.00005 -0.00005 0.00000 2.68316 R35 2.95651 0.00032 0.00005 0.00045 0.00049 2.95700 R36 2.06560 -0.00011 -0.00002 -0.00026 -0.00028 2.06532 R37 2.70788 -0.00001 -0.00013 0.00034 0.00021 2.70809 R38 2.05490 -0.00001 -0.00010 0.00010 0.00000 2.05490 R39 2.70116 -0.00014 -0.00015 0.00011 -0.00005 2.70112 R40 1.83718 -0.00040 -0.00003 -0.00017 -0.00019 1.83699 R41 1.84146 0.00010 -0.00008 0.00025 0.00016 1.84162 R42 2.52905 0.00001 0.00003 -0.00002 0.00001 2.52906 R43 2.29339 -0.00013 0.00002 -0.00017 -0.00016 2.29323 R44 2.72087 -0.00005 -0.00005 0.00007 0.00002 2.72089 R45 2.05963 -0.00003 -0.00001 -0.00012 -0.00013 2.05950 R46 2.06521 -0.00004 -0.00001 -0.00012 -0.00013 2.06508 R47 2.06514 -0.00002 -0.00002 -0.00007 -0.00009 2.06505 R48 2.90940 -0.00019 0.00018 -0.00049 -0.00032 2.90908 R49 2.07281 -0.00014 -0.00008 -0.00013 -0.00021 2.07260 R50 2.71231 0.00009 0.00033 -0.00057 -0.00024 2.71207 R51 2.87393 0.00009 -0.00002 0.00016 0.00015 2.87408 R52 2.93839 -0.00023 0.00013 -0.00059 -0.00046 2.93793 R53 2.06554 -0.00001 -0.00002 -0.00008 -0.00010 2.06544 R54 2.70586 -0.00006 0.00009 -0.00026 -0.00016 2.70570 R55 2.65213 -0.00003 -0.00002 -0.00009 -0.00011 2.65203 R56 2.90248 -0.00001 0.00013 -0.00022 -0.00009 2.90240 R57 2.07489 -0.00004 -0.00001 -0.00013 -0.00014 2.07475 R58 2.67101 0.00020 0.00004 0.00009 0.00013 2.67114 R59 2.95404 0.00041 0.00013 0.00039 0.00052 2.95457 R60 2.06192 -0.00009 -0.00006 -0.00010 -0.00016 2.06176 R61 2.69271 -0.00043 -0.00025 0.00014 -0.00012 2.69259 R62 2.06678 -0.00003 -0.00001 -0.00015 -0.00016 2.06662 R63 2.70056 0.00002 0.00004 -0.00008 -0.00004 2.70053 R64 1.84123 0.00006 0.00006 -0.00005 0.00001 1.84124 R65 1.83379 0.00001 0.00004 -0.00003 0.00001 1.83380 R66 2.54015 0.00000 0.00006 -0.00019 -0.00014 2.54001 R67 2.28690 -0.00002 -0.00007 0.00009 0.00001 2.28691 R68 2.72689 -0.00001 -0.00001 0.00005 0.00003 2.72692 R69 2.06468 -0.00003 -0.00001 -0.00010 -0.00011 2.06456 R70 2.06441 -0.00003 -0.00001 -0.00010 -0.00011 2.06430 R71 2.05928 -0.00004 -0.00002 -0.00012 -0.00014 2.05915 R72 2.92586 0.00000 0.00003 -0.00003 0.00000 2.92586 R73 2.07156 -0.00003 -0.00002 -0.00011 -0.00013 2.07143 R74 2.70283 -0.00006 -0.00001 0.00000 -0.00001 2.70282 R75 2.92279 0.00001 0.00011 -0.00015 -0.00004 2.92275 R76 2.91618 0.00002 -0.00002 0.00012 0.00010 2.91628 R77 2.07175 -0.00006 -0.00003 -0.00012 -0.00016 2.07159 R78 2.75578 -0.00008 -0.00003 0.00000 -0.00003 2.75575 R79 2.59376 -0.00005 0.00001 -0.00011 -0.00010 2.59366 R80 2.90836 0.00004 0.00013 -0.00016 -0.00003 2.90833 R81 2.07675 -0.00004 0.00000 -0.00014 -0.00015 2.07660 R82 2.68928 -0.00003 0.00001 -0.00005 -0.00004 2.68924 R83 2.90079 -0.00001 -0.00001 -0.00003 -0.00004 2.90075 R84 2.07156 -0.00004 -0.00002 -0.00014 -0.00016 2.07140 R85 2.67313 0.00001 0.00002 0.00002 0.00004 2.67317 R86 2.07127 -0.00004 -0.00002 -0.00012 -0.00015 2.07112 R87 1.84391 0.00002 0.00000 0.00004 0.00003 1.84394 R88 1.83465 -0.00001 -0.00001 0.00002 0.00001 1.83466 R89 1.85029 0.00005 -0.00001 0.00008 0.00007 1.85036 R90 2.53015 -0.00010 -0.00011 0.00009 -0.00003 2.53013 R91 2.28723 -0.00012 0.00004 -0.00019 -0.00015 2.28708 R92 1.85858 0.00001 0.00001 0.00000 0.00001 1.85859 A1 2.16766 0.00003 -0.00006 0.00019 0.00013 2.16779 A2 2.11451 0.00009 0.00021 -0.00021 0.00000 2.11451 A3 2.00064 -0.00012 -0.00016 0.00003 -0.00013 2.00051 A4 1.88697 -0.00008 0.00031 -0.00064 -0.00033 1.88664 A5 1.95442 0.00002 -0.00005 -0.00002 -0.00006 1.95436 A6 1.98719 0.00035 -0.00031 0.00106 0.00075 1.98794 A7 1.89184 0.00007 -0.00017 0.00042 0.00026 1.89210 A8 1.84181 -0.00004 0.00025 -0.00029 -0.00004 1.84177 A9 1.89615 -0.00033 -0.00002 -0.00056 -0.00058 1.89557 A10 1.88987 0.00001 0.00012 -0.00027 -0.00015 1.88972 A11 1.86992 -0.00003 0.00006 -0.00023 -0.00018 1.86974 A12 1.97537 0.00007 -0.00015 0.00038 0.00023 1.97560 A13 1.88209 0.00002 -0.00002 0.00004 0.00003 1.88212 A14 1.88694 -0.00008 0.00008 -0.00023 -0.00016 1.88679 A15 1.95664 0.00001 -0.00007 0.00027 0.00021 1.95685 A16 1.92829 -0.00008 0.00010 -0.00034 -0.00025 1.92804 A17 1.87543 -0.00005 0.00005 -0.00058 -0.00053 1.87490 A18 1.85283 0.00007 -0.00004 0.00039 0.00035 1.85318 A19 1.91612 0.00003 -0.00016 0.00035 0.00020 1.91631 A20 1.96205 0.00004 0.00008 0.00004 0.00012 1.96217 A21 1.92639 -0.00002 -0.00003 0.00011 0.00008 1.92647 A22 2.12295 0.00002 0.00004 -0.00004 -0.00001 2.12294 A23 2.05818 -0.00001 -0.00007 0.00008 0.00001 2.05819 A24 2.10155 -0.00001 0.00003 -0.00004 -0.00002 2.10153 A25 2.03677 -0.00003 0.00006 -0.00030 -0.00024 2.03653 A26 2.11358 -0.00041 -0.00014 -0.00031 -0.00045 2.11313 A27 1.86591 -0.00010 0.00014 -0.00049 -0.00035 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0.00000 -0.00023 -0.00035 -0.00057 -3.13144 D155 -1.11123 0.00009 -0.00025 0.00005 -0.00020 -1.11143 D156 3.08515 -0.00005 0.00025 -0.00096 -0.00071 3.08444 D157 -1.09349 0.00000 -0.00015 -0.00018 -0.00033 -1.09382 D158 0.92614 0.00010 -0.00017 0.00021 0.00005 0.92619 D159 -1.09526 -0.00006 0.00008 -0.00077 -0.00069 -1.09595 D160 1.00929 0.00000 -0.00032 0.00000 -0.00032 1.00897 D161 3.02892 0.00009 -0.00034 0.00040 0.00006 3.02898 D162 1.11283 -0.00003 0.00022 -0.00087 -0.00065 1.11218 D163 -3.06205 0.00001 0.00029 -0.00076 -0.00047 -3.06252 D164 -0.98870 0.00000 0.00023 -0.00075 -0.00052 -0.98922 D165 -2.55995 0.00007 -0.00183 0.00440 0.00257 -2.55738 D166 -0.48441 0.00004 -0.00145 0.00327 0.00182 -0.48260 D167 1.60263 0.00001 -0.00167 0.00392 0.00225 1.60488 D168 1.61458 0.00010 -0.00164 0.00456 0.00292 1.61750 D169 -2.59307 0.00007 -0.00126 0.00343 0.00217 -2.59090 D170 -0.50603 0.00004 -0.00148 0.00408 0.00260 -0.50342 D171 -0.43534 0.00006 -0.00105 0.00306 0.00201 -0.43334 D172 1.64019 0.00003 -0.00067 0.00192 0.00125 1.64145 D173 -2.55594 0.00001 -0.00089 0.00257 0.00169 -2.55426 D174 1.54371 0.00002 -0.00682 0.01346 0.00664 1.55036 D175 -0.60079 0.00012 -0.00720 0.01432 0.00713 -0.59367 D176 -2.68181 0.00005 -0.00663 0.01285 0.00622 -2.67559 D177 2.69398 -0.00002 -0.00127 0.00217 0.00090 2.69489 D178 -1.50424 -0.00005 -0.00118 0.00192 0.00074 -1.50350 D179 0.61308 0.00001 -0.00123 0.00223 0.00100 0.61408 D180 3.11549 0.00001 0.00085 -0.00015 0.00071 3.11620 D181 0.02123 -0.00003 -0.00035 -0.00111 -0.00146 0.01978 D182 -1.06525 0.00000 0.00020 -0.00037 -0.00018 -1.06543 D183 1.04117 -0.00001 0.00019 -0.00043 -0.00024 1.04093 D184 3.12751 0.00000 0.00017 -0.00034 -0.00017 3.12734 D185 -2.56541 -0.00003 -0.00018 0.00005 -0.00013 -2.56554 D186 1.59988 -0.00002 -0.00017 0.00019 0.00002 1.59990 D187 -0.48734 -0.00004 -0.00016 -0.00004 -0.00020 -0.48754 D188 1.69683 -0.00002 0.00011 -0.00013 -0.00003 1.69680 D189 -0.42107 -0.00001 0.00012 0.00000 0.00012 -0.42095 D190 -2.50828 -0.00003 0.00013 -0.00023 -0.00010 -2.50838 D191 -0.50756 0.00003 -0.00010 0.00019 0.00009 -0.50747 D192 -2.62546 0.00004 -0.00009 0.00033 0.00024 -2.62522 D193 1.57051 0.00002 -0.00008 0.00010 0.00002 1.57053 D194 -0.68880 -0.00003 -0.00008 -0.00011 -0.00019 -0.68899 D195 -2.74121 -0.00004 0.00002 -0.00025 -0.00023 -2.74144 D196 1.54331 0.00004 0.00021 -0.00030 -0.00009 1.54322 D197 2.46786 -0.00008 -0.00266 -0.00105 -0.00370 2.46416 D198 -0.70177 -0.00008 -0.00322 -0.00014 -0.00336 -0.70513 D199 -1.74440 -0.00002 -0.00252 -0.00096 -0.00347 -1.74787 D200 1.36915 -0.00002 -0.00308 -0.00005 -0.00313 1.36602 D201 0.23448 -0.00012 -0.00285 -0.00092 -0.00377 0.23071 D202 -2.93515 -0.00012 -0.00342 -0.00001 -0.00343 -2.93858 D203 1.60477 0.00000 -0.00035 0.00067 0.00032 1.60509 D204 -0.49169 -0.00001 -0.00040 0.00077 0.00037 -0.49132 D205 -2.56458 -0.00001 -0.00031 0.00061 0.00030 -2.56428 D206 -0.45923 -0.00002 -0.00033 0.00068 0.00035 -0.45888 D207 -2.55568 -0.00003 -0.00038 0.00078 0.00040 -2.55528 D208 1.65461 -0.00003 -0.00029 0.00062 0.00033 1.65495 D209 -2.56463 0.00002 -0.00034 0.00078 0.00044 -2.56419 D210 1.62211 0.00001 -0.00039 0.00089 0.00049 1.62260 D211 -0.45079 0.00002 -0.00030 0.00072 0.00042 -0.45036 D212 1.17434 0.00002 0.00015 -0.00030 -0.00014 1.17420 D213 -0.91364 -0.00002 0.00014 -0.00036 -0.00022 -0.91387 D214 -2.95112 -0.00002 0.00012 -0.00043 -0.00030 -2.95142 D215 0.57655 -0.00002 0.00046 -0.00119 -0.00073 0.57582 D216 2.70958 0.00002 0.00051 -0.00110 -0.00059 2.70899 D217 -1.53893 0.00002 0.00054 -0.00114 -0.00060 -1.53953 D218 -0.60447 0.00000 0.00044 -0.00085 -0.00041 -0.60488 D219 1.42856 -0.00001 0.00044 -0.00088 -0.00044 1.42812 D220 -2.84568 -0.00004 0.00040 -0.00090 -0.00050 -2.84618 D221 1.48386 0.00002 0.00045 -0.00080 -0.00036 1.48350 D222 -2.76630 0.00001 0.00045 -0.00084 -0.00039 -2.76669 D223 -0.75735 -0.00002 0.00041 -0.00086 -0.00045 -0.75780 D224 -2.68645 0.00001 0.00046 -0.00094 -0.00048 -2.68693 D225 -0.65343 0.00000 0.00046 -0.00097 -0.00051 -0.65394 D226 1.35552 -0.00003 0.00042 -0.00100 -0.00057 1.35495 D227 -2.97390 0.00002 -0.00109 0.00257 0.00148 -2.97242 D228 -0.84824 0.00002 -0.00103 0.00258 0.00156 -0.84669 D229 1.25537 0.00001 -0.00098 0.00234 0.00137 1.25674 D230 -1.02057 0.00000 -0.00046 0.00066 0.00020 -1.02037 D231 1.06716 -0.00002 -0.00036 0.00048 0.00011 1.06727 D232 -3.13215 -0.00003 -0.00042 0.00054 0.00012 -3.13204 D233 -3.04966 0.00000 -0.00042 0.00058 0.00016 -3.04950 D234 -0.96193 -0.00002 -0.00033 0.00040 0.00007 -0.96186 D235 1.12194 -0.00003 -0.00039 0.00046 0.00007 1.12202 D236 1.19235 0.00001 -0.00034 0.00046 0.00013 1.19248 D237 -3.00311 -0.00001 -0.00024 0.00028 0.00004 -3.00307 D238 -0.91923 -0.00002 -0.00030 0.00034 0.00004 -0.91919 D239 1.10682 -0.00002 -0.00040 0.00047 0.00007 1.10689 D240 -1.10277 0.00000 -0.00053 0.00067 0.00014 -1.10263 D241 3.12603 -0.00001 -0.00046 0.00056 0.00010 3.12613 D242 -0.01394 -0.00015 -0.00161 0.00016 -0.00145 -0.01539 D243 -3.12778 -0.00015 -0.00106 -0.00073 -0.00178 -3.12956 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.026256 0.001800 NO RMS Displacement 0.006244 0.001200 NO Predicted change in Energy=-1.062654D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:58:22 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.485305 -0.124870 0.965346 2 6 0 -5.959410 -0.043272 -0.853383 3 6 0 -6.698650 1.209170 -1.354293 4 6 0 -8.201728 1.002826 -1.128804 5 6 0 -8.456691 0.459755 0.248701 6 1 0 -6.526558 1.274900 -2.438484 7 1 0 -8.688281 1.981604 -1.238806 8 1 0 -9.434700 0.561063 0.706388 9 1 0 -6.322645 -0.905401 -1.426482 10 8 0 -6.201222 -0.287841 0.529017 11 8 0 -4.560268 -0.007820 -1.067961 12 8 0 -6.312709 2.387111 -0.683278 13 1 0 -5.448482 2.657179 -1.056734 14 8 0 -8.642481 0.105569 -2.162389 15 1 0 -9.494202 -0.267662 -1.886008 16 6 0 -7.741580 -0.625324 2.363467 17 8 0 -7.029246 -1.667096 2.835881 18 8 0 -8.569835 -0.092857 3.067759 19 6 0 -6.383170 -2.635630 1.984796 20 1 0 -6.374734 -3.559177 2.567389 21 1 0 -6.950745 -2.797038 1.063755 22 1 0 -5.364577 -2.336299 1.738644 23 6 0 -2.373861 -0.429282 -0.207489 24 6 0 -0.958474 1.364479 -0.818145 25 6 0 -1.844590 2.201978 0.137127 26 6 0 -3.324446 1.919881 -0.147452 27 6 0 -3.659440 0.396437 -0.023237 28 1 0 -1.823078 -0.435530 0.737593 29 1 0 -1.645549 3.265562 -0.054660 30 1 0 -3.928079 2.480909 0.570426 31 1 0 -4.093228 0.182259 0.950627 32 1 0 -0.754912 1.911145 -1.743992 33 8 0 -1.573021 0.164831 -1.231660 34 8 0 0.260321 1.136534 -0.129685 35 8 0 -1.620420 1.884501 1.502770 36 1 0 -0.659307 1.776319 1.600357 37 8 0 -3.643587 2.416967 -1.453097 38 1 0 -3.725915 1.634864 -2.028658 39 6 0 -2.685867 -1.885024 -0.519890 40 8 0 -2.092487 -2.337112 -1.631024 41 8 0 -3.384829 -2.559922 0.207168 42 6 0 -2.346100 -3.720509 -1.939274 43 1 0 -1.800760 -3.915511 -2.862493 44 1 0 -1.985136 -4.363068 -1.132413 45 1 0 -3.416793 -3.888095 -2.079622 46 6 0 2.642371 1.024130 -0.433272 47 6 0 3.531346 -0.997912 0.413995 48 6 0 2.648487 -1.670315 -0.674801 49 6 0 1.235635 -1.070374 -0.621393 50 6 0 1.277542 0.470771 -0.881427 51 1 0 3.358732 0.845704 -1.244382 52 1 0 2.578863 -2.738208 -0.429525 53 1 0 0.607874 -1.545647 -1.376634 54 1 0 1.143942 0.676634 -1.947144 55 1 0 3.475402 -1.547348 1.357184 56 8 0 3.074403 0.319298 0.739870 57 8 0 4.852575 -0.949681 -0.056683 58 8 0 3.163346 -1.482720 -1.977773 59 1 0 4.026129 -1.934617 -2.004829 60 8 0 0.651067 -1.386319 0.639033 61 1 0 0.892753 -0.678583 1.257404 62 6 0 2.608474 2.527894 -0.208155 63 8 0 3.208228 2.904080 0.934398 64 8 0 2.126826 3.289376 -1.016052 65 6 0 3.229762 4.326758 1.174904 66 1 0 3.777867 4.838155 0.380140 67 1 0 2.210869 4.718321 1.217640 68 1 0 3.731324 4.449800 2.134404 69 6 0 7.130870 -1.749047 0.111978 70 6 0 7.519283 0.546056 -0.538486 71 6 0 6.779796 1.143854 0.676976 72 6 0 6.306376 0.046027 1.646119 73 6 0 5.895901 -1.220214 0.881660 74 1 0 7.648132 -2.469997 0.755575 75 1 0 5.906655 1.701432 0.310520 76 1 0 7.167184 -0.217965 2.271290 77 1 0 5.553534 -1.984245 1.588932 78 1 0 6.813359 0.366908 -1.357827 79 8 0 8.102888 -0.736350 -0.162427 80 8 0 8.524456 1.353020 -1.009876 81 1 0 8.897018 1.817340 -0.236741 82 8 0 7.683164 2.028135 1.330537 83 1 0 7.276618 2.282637 2.174648 84 8 0 5.319484 0.535167 2.533714 85 1 0 4.536233 0.795808 2.007067 86 6 0 6.761800 -2.499046 -1.189340 87 8 0 7.603816 -2.250438 -2.200190 88 8 0 5.825569 -3.259943 -1.285569 89 1 0 8.272610 -1.614324 -1.860500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1343303 0.0223780 0.0212171 Leave Link 202 at Sat Mar 29 09:58:22 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 7763.7872632574 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 09:58:22 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 713 725 735 747 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:58:26 2014, MaxMem= 1048576000 cpu: 29.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:58:26 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom3d-213001/Gau-59529.chk" B after Tr= -0.000019 -0.000403 0.000116 Rot= 1.000000 -0.000025 -0.000009 0.000010 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= -2856.86099158274 Leave Link 401 at Sat Mar 29 09:58:33 2014, MaxMem= 1048576000 cpu: 52.4 (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= -2856.96839709843 DIIS: error= 1.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96839709843 IErMin= 1 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.361 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=1.18D-03 OVMax= 1.70D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.99D-05 CP: 1.00D+00 E= -2856.96855091500 Delta-E= -0.000153816572 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96855091500 IErMin= 2 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.105D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=2.34D-04 DE=-1.54D-04 OVMax= 3.41D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96848977050 Delta-E= 0.000061144499 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96848977050 IErMin= 1 ErrMin= 6.31D-05 ErrMax= 6.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-06 BMatP= 9.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=2.34D-04 DE= 6.11D-05 OVMax= 7.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.96848925985 Delta-E= 0.000000510654 Rises=F Damp=F DIIS: error= 8.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96848977050 IErMin= 1 ErrMin= 6.31D-05 ErrMax= 8.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 9.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D+00 0.470D+00 Coeff: 0.530D+00 0.470D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=6.32D-04 DE= 5.11D-07 OVMax= 8.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.77D-06 CP: 1.00D+00 9.57D-01 E= -2856.96849643698 Delta-E= -0.000007177128 Rises=F Damp=F DIIS: error= 4.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96849643698 IErMin= 3 ErrMin= 4.93D-05 ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 9.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-01 0.305D+00 0.657D+00 Coeff: 0.377D-01 0.305D+00 0.657D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=3.02D-04 DE=-7.18D-06 OVMax= 4.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 9.76D-01 7.18D-01 E= -2856.96849792547 Delta-E= -0.000001488490 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96849792547 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-02 0.183D+00 0.450D+00 0.372D+00 Coeff: -0.421D-02 0.183D+00 0.450D+00 0.372D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.82D-07 MaxDP=8.11D-05 DE=-1.49D-06 OVMax= 1.10D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 9.78D-01 7.23D-01 4.03D-01 E= -2856.96849824358 Delta-E= -0.000000318114 Rises=F Damp=F DIIS: error= 8.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96849824358 IErMin= 5 ErrMin= 8.83D-07 ErrMax= 8.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 4.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.853D-01 0.211D+00 0.186D+00 0.520D+00 Coeff: -0.286D-02 0.853D-01 0.211D+00 0.186D+00 0.520D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.34D-08 MaxDP=5.52D-06 DE=-3.18D-07 OVMax= 1.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 9.78D-01 7.22D-01 4.03D-01 7.16D-01 E= -2856.96849824591 Delta-E= -0.000000002328 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96849824591 IErMin= 6 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.299D-01 0.742D-01 0.676D-01 0.295D+00 0.535D+00 Coeff: -0.119D-02 0.299D-01 0.742D-01 0.676D-01 0.295D+00 0.535D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=2.59D-06 DE=-2.33D-09 OVMax= 6.76D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 9.78D-01 7.22D-01 4.05D-01 7.59D-01 CP: 7.41D-01 E= -2856.96849824578 Delta-E= 0.000000000131 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96849824591 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-03 0.630D-02 0.155D-01 0.150D-01 0.105D+00 0.318D+00 Coeff-Com: 0.540D+00 Coeff: -0.316D-03 0.630D-02 0.155D-01 0.150D-01 0.105D+00 0.318D+00 Coeff: 0.540D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.70D-09 MaxDP=1.22D-06 DE= 1.31D-10 OVMax= 2.30D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.27D-09 CP: 1.00D+00 9.78D-01 7.22D-01 4.05D-01 7.68D-01 CP: 7.94D-01 6.70D-01 E= -2856.96849824591 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96849824591 IErMin= 8 ErrMin= 6.33D-08 ErrMax= 6.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-12 BMatP= 5.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-05-0.938D-03-0.237D-02-0.167D-02 0.168D-01 0.108D+00 Coeff-Com: 0.325D+00 0.555D+00 Coeff: -0.350D-05-0.938D-03-0.237D-02-0.167D-02 0.168D-01 0.108D+00 Coeff: 0.325D+00 0.555D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=4.03D-07 DE=-1.33D-10 OVMax= 5.39D-07 SCF Done: E(RB3LYP) = -2856.96849825 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0086 KE= 2.832470013075D+03 PE=-2.221988660235D+04 EE= 8.766660827767D+03 Leave Link 502 at Sat Mar 29 10:03:46 2014, MaxMem= 1048576000 cpu: 2495.7 (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 10:03:47 2014, MaxMem= 1048576000 cpu: 6.1 (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 10:03:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:05:29 2014, MaxMem= 1048576000 cpu: 819.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.33761254D+00-4.09576256D-02-1.82087614D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091927 0.000162886 -0.000104756 2 6 0.000162584 0.000107205 -0.000093636 3 6 0.000101768 -0.000008921 0.000119138 4 6 -0.000165349 -0.000205016 -0.000072438 5 6 0.000104423 -0.000036062 -0.000021740 6 1 0.000016897 0.000000457 -0.000042834 7 1 0.000025325 0.000033049 0.000002088 8 1 -0.000017113 -0.000008127 0.000000764 9 1 -0.000044042 -0.000026524 0.000010074 10 8 0.000056532 -0.000006987 0.000054471 11 8 -0.000069078 0.000009519 -0.000051621 12 8 -0.000096146 -0.000023702 0.000007915 13 1 0.000035514 -0.000010464 -0.000011160 14 8 0.000009296 0.000110112 0.000032353 15 1 0.000016038 0.000014592 0.000012353 16 6 -0.000062147 -0.000127236 0.000053149 17 8 -0.000022596 0.000023859 0.000053354 18 8 0.000108490 -0.000004521 -0.000007967 19 6 0.000084989 0.000008642 0.000053984 20 1 -0.000008072 0.000036659 0.000014142 21 1 -0.000066601 0.000001466 -0.000028577 22 1 0.000017712 -0.000023366 -0.000014562 23 6 -0.000195384 -0.000074152 0.000177540 24 6 0.000206256 0.000022729 0.000152511 25 6 -0.000213014 0.000018697 -0.000107181 26 6 0.000145368 0.000353109 -0.000142637 27 6 -0.000082170 -0.000279739 0.000164797 28 1 0.000057346 -0.000095266 -0.000086750 29 1 0.000095572 -0.000047944 -0.000015386 30 1 0.000006054 -0.000015599 -0.000006962 31 1 -0.000018034 0.000041769 -0.000028689 32 1 -0.000027723 0.000053107 0.000004857 33 8 0.000058049 0.000069182 -0.000242638 34 8 -0.000058330 -0.000050178 -0.000030325 35 8 0.000325341 -0.000142617 0.000017424 36 1 -0.000337837 0.000117690 0.000012783 37 8 -0.000066197 0.000005645 0.000120058 38 1 0.000077467 -0.000049438 -0.000033371 39 6 0.000288722 -0.000008919 0.000361979 40 8 -0.000098399 -0.000064109 -0.000103485 41 8 -0.000160397 0.000035134 -0.000117436 42 6 0.000011480 0.000053531 0.000032615 43 1 -0.000000039 -0.000013636 -0.000011604 44 1 0.000004723 0.000005886 0.000014114 45 1 -0.000009846 -0.000017743 -0.000014816 46 6 0.000029219 -0.000001915 -0.000268631 47 6 -0.000172593 0.000033786 -0.000124650 48 6 0.000031087 0.000066810 0.000426994 49 6 -0.000328638 -0.000580506 0.000371951 50 6 0.000021715 0.000467088 -0.000017314 51 1 0.000018361 -0.000012917 0.000100313 52 1 0.000020901 -0.000018732 -0.000030937 53 1 0.000070312 0.000031517 -0.000057813 54 1 -0.000010246 0.000004109 0.000011944 55 1 0.000017744 0.000003338 0.000024815 56 8 0.000036692 -0.000209510 0.000079914 57 8 0.000017518 0.000003607 -0.000051724 58 8 0.000009359 0.000013549 -0.000207902 59 1 0.000031209 -0.000013469 -0.000005242 60 8 0.000251287 0.000178175 -0.000298199 61 1 -0.000114667 0.000007983 -0.000037695 62 6 -0.000210857 0.000001154 0.000040408 63 8 0.000079736 0.000061978 -0.000015635 64 8 0.000055116 0.000024989 -0.000018431 65 6 -0.000004900 -0.000040626 0.000003681 66 1 0.000003237 0.000009898 -0.000016401 67 1 -0.000008440 0.000011596 -0.000014657 68 1 0.000007132 0.000002876 -0.000001132 69 6 -0.000020953 -0.000043798 0.000089032 70 6 -0.000067820 0.000009585 0.000040580 71 6 0.000020644 0.000004676 -0.000028554 72 6 -0.000034415 -0.000028178 -0.000037611 73 6 0.000059983 0.000061245 0.000048884 74 1 0.000005868 0.000012881 0.000018483 75 1 0.000002650 0.000022724 -0.000007062 76 1 -0.000006929 -0.000001270 0.000033238 77 1 0.000022964 -0.000039859 -0.000027295 78 1 0.000006807 -0.000011784 -0.000002534 79 8 0.000052374 0.000042218 -0.000049365 80 8 -0.000005574 -0.000018202 0.000002781 81 1 0.000029926 -0.000010334 0.000008140 82 8 -0.000020934 0.000024188 -0.000020102 83 1 0.000012094 -0.000023476 -0.000006148 84 8 0.000025977 -0.000006179 0.000054386 85 1 -0.000005030 0.000037924 -0.000030180 86 6 -0.000019829 0.000057792 -0.000102747 87 8 -0.000074322 -0.000082396 0.000023352 88 8 0.000044063 -0.000011506 -0.000002206 89 1 0.000016670 0.000014311 0.000019380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580506 RMS 0.000106719 Leave Link 716 at Sat Mar 29 10:05:29 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 0.000396083 RMS 0.000054913 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 = .54913D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 DE= -1.02D-05 DEPred=-1.06D-05 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 2.8541D+00 8.5091D-02 Trust test= 9.56D-01 RLast= 2.84D-02 DXMaxT set to 1.70D+00 ITU= 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00094 0.00264 0.00321 0.00424 0.00440 Eigenvalues --- 0.00463 0.00504 0.00548 0.00592 0.00618 Eigenvalues --- 0.00678 0.00750 0.00985 0.01116 0.01124 Eigenvalues --- 0.01272 0.01289 0.01298 0.01366 0.01376 Eigenvalues --- 0.01381 0.01458 0.01475 0.01503 0.01513 Eigenvalues --- 0.01525 0.01572 0.01590 0.01622 0.01752 Eigenvalues --- 0.01800 0.01881 0.02050 0.02161 0.02194 Eigenvalues --- 0.02211 0.02254 0.02488 0.02511 0.03034 Eigenvalues --- 0.03071 0.03123 0.03554 0.03712 0.03830 Eigenvalues --- 0.04053 0.04267 0.04332 0.04365 0.04511 Eigenvalues --- 0.04538 0.04619 0.04722 0.04735 0.04770 Eigenvalues --- 0.04848 0.04890 0.04923 0.04940 0.04973 Eigenvalues --- 0.05064 0.05098 0.05193 0.05324 0.05344 Eigenvalues --- 0.05452 0.05470 0.05654 0.05674 0.05835 Eigenvalues --- 0.05852 0.05901 0.06018 0.06076 0.06242 Eigenvalues --- 0.06477 0.06551 0.06599 0.06672 0.06790 Eigenvalues --- 0.06850 0.06917 0.06929 0.07032 0.07129 Eigenvalues --- 0.07141 0.07431 0.07461 0.07665 0.07935 Eigenvalues --- 0.08371 0.08602 0.08663 0.09033 0.09247 Eigenvalues --- 0.09528 0.09709 0.10087 0.10237 0.10246 Eigenvalues --- 0.10372 0.10690 0.10690 0.10733 0.10849 Eigenvalues --- 0.11468 0.11608 0.12338 0.12446 0.13187 Eigenvalues --- 0.13454 0.15227 0.15599 0.15714 0.15833 Eigenvalues --- 0.15910 0.15980 0.15992 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16012 Eigenvalues --- 0.16021 0.16037 0.16044 0.16065 0.16144 Eigenvalues --- 0.16184 0.16225 0.16293 0.16527 0.16800 Eigenvalues --- 0.16911 0.17381 0.17608 0.17796 0.18536 Eigenvalues --- 0.19121 0.19350 0.19591 0.19841 0.20276 Eigenvalues --- 0.20454 0.20767 0.21160 0.21628 0.21867 Eigenvalues --- 0.21988 0.23241 0.23806 0.24145 0.24683 Eigenvalues --- 0.24840 0.24978 0.25010 0.25018 0.25042 Eigenvalues --- 0.25079 0.25249 0.25437 0.25668 0.26178 Eigenvalues --- 0.26237 0.26384 0.26927 0.27037 0.27174 Eigenvalues --- 0.27428 0.27510 0.27731 0.27880 0.28013 Eigenvalues --- 0.28207 0.28329 0.28532 0.29503 0.29711 Eigenvalues --- 0.30316 0.30372 0.30435 0.30507 0.30595 Eigenvalues --- 0.30627 0.30637 0.30710 0.30772 0.30787 Eigenvalues --- 0.30826 0.30867 0.30904 0.31085 0.31158 Eigenvalues --- 0.31182 0.31263 0.31438 0.31465 0.31616 Eigenvalues --- 0.31653 0.31717 0.31791 0.31858 0.31934 Eigenvalues --- 0.31939 0.31950 0.31980 0.32308 0.32503 Eigenvalues --- 0.33263 0.33550 0.34063 0.36831 0.37687 Eigenvalues --- 0.38769 0.38904 0.40069 0.40695 0.40825 Eigenvalues --- 0.40884 0.41035 0.41125 0.41252 0.41547 Eigenvalues --- 0.41878 0.42271 0.42555 0.42936 0.42949 Eigenvalues --- 0.43382 0.43550 0.43664 0.44049 0.44390 Eigenvalues --- 0.44630 0.46293 0.46885 0.47562 0.50164 Eigenvalues --- 0.50402 0.51837 0.52312 0.52654 0.53091 Eigenvalues --- 0.53392 0.53419 0.53439 0.53712 0.53794 Eigenvalues --- 0.54022 0.54134 0.54452 0.54764 0.55578 Eigenvalues --- 0.61341 0.67059 0.87786 0.89947 0.90125 Eigenvalues --- 0.90340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.07880913D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.55D-05 SmlDif= 1.00D-05 RMS Error= 0.1588599657D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.03430 0.03161 0.05612 -0.17723 0.05520 Iteration 1 RMS(Cart)= 0.01358680 RMS(Int)= 0.00002899 Iteration 2 RMS(Cart)= 0.00006120 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 ITry= 1 IFail=0 DXMaxC= 6.68D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53460 -0.00004 0.00002 -0.00003 -0.00001 2.53459 R2 2.58127 -0.00003 0.00001 -0.00012 -0.00011 2.58116 R3 2.84771 0.00012 0.00000 0.00032 0.00032 2.84803 R4 2.90674 -0.00006 0.00004 -0.00015 -0.00011 2.90663 R5 2.07324 0.00003 0.00004 -0.00001 0.00003 2.07326 R6 2.69199 -0.00001 0.00001 -0.00006 -0.00005 2.69194 R7 2.67575 -0.00016 0.00008 -0.00039 -0.00031 2.67544 R8 2.89854 0.00008 -0.00004 0.00016 0.00012 2.89866 R9 2.07819 0.00004 0.00002 -0.00001 0.00001 2.07820 R10 2.66361 -0.00004 0.00004 0.00009 0.00013 2.66375 R11 2.83928 0.00001 -0.00007 -0.00011 -0.00018 2.83910 R12 2.07598 0.00002 0.00003 -0.00007 -0.00004 2.07594 R13 2.71729 -0.00012 0.00009 0.00014 0.00024 2.71752 R14 2.04950 0.00001 0.00001 -0.00002 -0.00001 2.04949 R15 2.71645 -0.00002 0.00007 0.00019 0.00026 2.71671 R16 1.85087 0.00003 -0.00004 -0.00004 -0.00008 1.85079 R17 1.83325 -0.00002 0.00000 0.00000 0.00000 1.83325 R18 2.54649 0.00000 -0.00004 -0.00029 -0.00033 2.54616 R19 2.28770 -0.00008 0.00004 -0.00009 -0.00005 2.28766 R20 2.72528 0.00000 -0.00004 -0.00005 -0.00009 2.72520 R21 2.06355 -0.00002 0.00004 -0.00013 -0.00009 2.06346 R22 2.06708 0.00006 0.00000 0.00002 0.00002 2.06710 R23 2.05947 0.00001 0.00003 -0.00003 0.00000 2.05947 R24 2.90826 -0.00005 0.00005 0.00002 0.00007 2.90833 R25 2.06714 -0.00005 0.00008 -0.00018 -0.00010 2.06704 R26 2.70121 0.00022 -0.00014 0.00015 0.00001 2.70122 R27 2.87470 -0.00004 0.00000 -0.00017 -0.00018 2.87452 R28 2.92703 0.00000 0.00001 -0.00003 -0.00002 2.92702 R29 2.06791 0.00002 0.00003 -0.00009 -0.00005 2.06786 R30 2.66433 0.00009 -0.00014 -0.00028 -0.00042 2.66391 R31 2.68008 -0.00018 0.00021 0.00034 0.00055 2.68063 R32 2.89723 -0.00011 0.00008 -0.00027 -0.00019 2.89704 R33 2.07665 -0.00003 0.00003 -0.00016 -0.00013 2.07652 R34 2.68316 0.00004 -0.00006 0.00006 0.00000 2.68316 R35 2.95700 0.00025 -0.00010 0.00064 0.00054 2.95755 R36 2.06532 -0.00001 0.00006 -0.00014 -0.00008 2.06524 R37 2.70809 -0.00010 0.00006 0.00014 0.00020 2.70828 R38 2.05490 -0.00003 0.00008 -0.00005 0.00003 2.05493 R39 2.70112 -0.00008 0.00008 0.00009 0.00018 2.70129 R40 1.83699 -0.00035 0.00007 -0.00038 -0.00031 1.83668 R41 1.84162 0.00005 0.00004 0.00023 0.00028 1.84190 R42 2.52906 0.00006 0.00001 0.00011 0.00012 2.52918 R43 2.29323 0.00000 0.00002 -0.00008 -0.00007 2.29317 R44 2.72089 -0.00004 0.00003 -0.00002 0.00001 2.72090 R45 2.05950 0.00002 0.00003 -0.00005 -0.00002 2.05948 R46 2.06508 0.00000 0.00003 -0.00007 -0.00004 2.06504 R47 2.06505 0.00001 0.00002 -0.00003 -0.00001 2.06505 R48 2.90908 -0.00008 -0.00013 -0.00041 -0.00054 2.90854 R49 2.07260 -0.00006 0.00008 -0.00015 -0.00007 2.07253 R50 2.71207 0.00014 -0.00021 -0.00039 -0.00060 2.71147 R51 2.87408 0.00007 -0.00003 0.00017 0.00013 2.87422 R52 2.93793 -0.00013 -0.00001 -0.00062 -0.00063 2.93730 R53 2.06544 0.00002 0.00002 -0.00004 -0.00002 2.06542 R54 2.70570 -0.00008 0.00001 -0.00030 -0.00029 2.70541 R55 2.65203 0.00006 0.00004 0.00012 0.00016 2.65219 R56 2.90240 0.00002 -0.00003 0.00001 -0.00003 2.90237 R57 2.07475 0.00001 0.00003 -0.00007 -0.00003 2.07471 R58 2.67114 0.00022 -0.00006 0.00038 0.00032 2.67146 R59 2.95457 0.00033 -0.00016 0.00092 0.00076 2.95532 R60 2.06176 -0.00001 0.00009 -0.00004 0.00005 2.06181 R61 2.69259 -0.00040 0.00024 -0.00026 -0.00002 2.69257 R62 2.06662 -0.00001 0.00001 -0.00014 -0.00012 2.06650 R63 2.70053 0.00005 -0.00001 0.00000 -0.00001 2.70052 R64 1.84124 0.00003 -0.00004 0.00000 -0.00004 1.84120 R65 1.83380 -0.00005 -0.00004 -0.00013 -0.00016 1.83363 R66 2.54001 0.00003 -0.00002 -0.00009 -0.00011 2.53990 R67 2.28691 0.00000 0.00006 0.00007 0.00013 2.28704 R68 2.72692 -0.00002 0.00000 -0.00001 -0.00001 2.72691 R69 2.06456 0.00001 0.00002 -0.00005 -0.00003 2.06454 R70 2.06430 0.00001 0.00002 -0.00005 -0.00002 2.06427 R71 2.05915 0.00001 0.00003 -0.00006 -0.00003 2.05912 R72 2.92586 -0.00002 0.00003 0.00007 0.00011 2.92597 R73 2.07143 0.00000 0.00005 -0.00005 -0.00001 2.07142 R74 2.70282 0.00003 -0.00001 0.00002 0.00001 2.70282 R75 2.92275 0.00007 -0.00005 0.00000 -0.00005 2.92270 R76 2.91628 -0.00002 0.00001 0.00005 0.00006 2.91634 R77 2.07159 0.00000 0.00004 -0.00008 -0.00004 2.07155 R78 2.75575 -0.00001 -0.00001 -0.00006 -0.00007 2.75568 R79 2.59366 0.00000 0.00003 -0.00003 0.00000 2.59366 R80 2.90833 0.00003 -0.00005 0.00003 -0.00002 2.90830 R81 2.07660 0.00001 0.00001 -0.00008 -0.00008 2.07652 R82 2.68924 -0.00002 0.00000 -0.00004 -0.00004 2.68920 R83 2.90075 0.00001 0.00004 0.00005 0.00009 2.90083 R84 2.07140 0.00001 0.00004 -0.00005 -0.00001 2.07139 R85 2.67317 0.00001 -0.00002 0.00003 0.00001 2.67318 R86 2.07112 0.00000 0.00004 -0.00006 -0.00002 2.07110 R87 1.84394 0.00002 0.00000 0.00002 0.00002 1.84396 R88 1.83466 -0.00001 0.00000 0.00001 0.00002 1.83468 R89 1.85036 0.00003 0.00000 0.00008 0.00008 1.85045 R90 2.53013 -0.00008 0.00010 0.00005 0.00015 2.53028 R91 2.28708 -0.00003 0.00000 -0.00013 -0.00013 2.28695 R92 1.85859 0.00003 -0.00002 0.00002 0.00001 1.85859 A1 2.16779 0.00000 0.00002 0.00009 0.00010 2.16790 A2 2.11451 0.00013 -0.00012 0.00017 0.00005 2.11455 A3 2.00051 -0.00013 0.00011 -0.00027 -0.00016 2.00036 A4 1.88664 -0.00002 -0.00015 -0.00046 -0.00061 1.88603 A5 1.95436 -0.00001 0.00008 0.00007 0.00015 1.95451 A6 1.98794 0.00018 0.00016 0.00111 0.00127 1.98921 A7 1.89210 0.00001 0.00010 0.00013 0.00023 1.89233 A8 1.84177 -0.00002 -0.00016 -0.00016 -0.00031 1.84145 A9 1.89557 -0.00014 -0.00004 -0.00074 -0.00078 1.89479 A10 1.88972 0.00001 -0.00001 -0.00009 -0.00010 1.88962 A11 1.86974 -0.00001 -0.00004 -0.00020 -0.00024 1.86950 A12 1.97560 0.00001 0.00009 0.00025 0.00034 1.97594 A13 1.88212 0.00001 -0.00001 0.00006 0.00005 1.88217 A14 1.88679 -0.00003 -0.00001 0.00003 0.00002 1.88681 A15 1.95685 0.00001 -0.00002 -0.00006 -0.00008 1.95677 A16 1.92804 -0.00005 0.00003 -0.00014 -0.00011 1.92794 A17 1.87490 -0.00001 0.00004 -0.00051 -0.00047 1.87443 A18 1.85318 0.00002 -0.00001 0.00034 0.00033 1.85351 A19 1.91631 0.00000 0.00007 0.00009 0.00017 1.91648 A20 1.96217 0.00006 -0.00009 0.00033 0.00024 1.96241 A21 1.92647 -0.00002 -0.00004 -0.00016 -0.00020 1.92627 A22 2.12294 0.00002 -0.00002 0.00003 0.00001 2.12295 A23 2.05819 -0.00001 0.00005 -0.00001 0.00004 2.05823 A24 2.10153 -0.00001 -0.00002 -0.00006 -0.00008 2.10145 A25 2.03653 0.00002 0.00003 -0.00006 -0.00003 2.03649 A26 2.11313 -0.00023 0.00008 -0.00056 -0.00047 2.11266 A27 1.86556 -0.00002 -0.00003 -0.00040 -0.00044 1.86513 A28 1.88010 -0.00003 -0.00003 -0.00017 -0.00020 1.87990 A29 2.08530 0.00008 0.00008 0.00000 0.00008 2.08538 A30 2.10603 -0.00002 -0.00001 -0.00014 -0.00016 2.10587 A31 2.09179 -0.00007 -0.00006 0.00015 0.00008 2.09187 A32 2.15211 0.00002 0.00017 0.00028 0.00045 2.15256 A33 1.83030 -0.00005 0.00001 -0.00011 -0.00010 1.83020 A34 1.94288 -0.00006 0.00003 -0.00010 -0.00008 1.94281 A35 1.94717 0.00008 -0.00009 0.00010 0.00000 1.94717 A36 1.90545 0.00001 0.00003 -0.00002 0.00001 1.90546 A37 1.92365 0.00000 0.00002 0.00014 0.00017 1.92382 A38 1.91273 0.00001 0.00000 0.00000 0.00000 1.91273 A39 1.89677 0.00011 -0.00022 0.00056 0.00034 1.89711 A40 1.90793 -0.00005 0.00010 -0.00048 -0.00039 1.90755 A41 1.94625 -0.00010 0.00005 -0.00011 -0.00006 1.94619 A42 1.91698 -0.00003 0.00005 -0.00008 -0.00003 1.91695 A43 1.84963 -0.00005 0.00013 -0.00013 0.00000 1.84963 A44 1.94498 0.00012 -0.00011 0.00027 0.00016 1.94513 A45 1.93704 -0.00008 0.00000 -0.00025 -0.00025 1.93679 A46 1.97316 0.00003 0.00022 0.00031 0.00052 1.97368 A47 1.85371 0.00006 0.00001 -0.00020 -0.00020 1.85351 A48 1.83175 0.00002 0.00001 0.00031 0.00032 1.83206 A49 1.90831 0.00003 -0.00005 -0.00004 -0.00009 1.90822 A50 1.96081 -0.00008 -0.00018 -0.00014 -0.00032 1.96049 A51 1.91584 0.00003 0.00007 0.00031 0.00038 1.91622 A52 1.88816 -0.00006 -0.00005 -0.00051 -0.00055 1.88760 A53 1.96271 0.00004 0.00015 -0.00002 0.00013 1.96285 A54 1.89707 0.00006 -0.00003 0.00075 0.00072 1.89779 A55 1.86479 -0.00007 0.00015 -0.00041 -0.00025 1.86454 A56 1.93443 0.00001 -0.00029 -0.00008 -0.00037 1.93406 A57 1.95093 -0.00007 0.00028 0.00005 0.00033 1.95126 A58 1.89309 0.00002 -0.00005 -0.00015 -0.00019 1.89289 A59 1.89679 0.00004 -0.00022 0.00016 -0.00006 1.89673 A60 1.90645 0.00000 0.00007 -0.00030 -0.00023 1.90622 A61 1.94159 0.00002 -0.00021 -0.00021 -0.00042 1.94117 A62 1.87275 0.00000 0.00013 0.00046 0.00059 1.87334 A63 1.86041 -0.00006 -0.00004 -0.00085 -0.00088 1.85953 A64 1.92865 0.00001 -0.00005 -0.00005 -0.00010 1.92855 A65 1.92357 0.00001 -0.00019 -0.00017 -0.00036 1.92321 A66 1.91137 0.00004 0.00017 0.00014 0.00031 1.91167 A67 1.91217 0.00000 -0.00005 0.00037 0.00033 1.91249 A68 1.92650 0.00000 0.00015 0.00051 0.00066 1.92717 A69 1.96894 -0.00008 0.00024 -0.00020 0.00004 1.96898 A70 2.01655 -0.00005 -0.00028 -0.00066 -0.00094 2.01561 A71 1.85202 0.00006 0.00007 0.00074 0.00082 1.85284 A72 1.85305 -0.00004 -0.00026 -0.00051 -0.00077 1.85228 A73 1.98540 0.00004 -0.00004 -0.00018 -0.00022 1.98517 A74 2.12622 0.00001 0.00006 0.00020 0.00025 2.12647 A75 2.17114 -0.00005 -0.00004 0.00008 0.00004 2.17119 A76 2.00888 0.00002 -0.00002 -0.00008 -0.00010 2.00878 A77 1.83914 0.00001 -0.00003 0.00000 -0.00003 1.83911 A78 1.92698 -0.00002 0.00000 -0.00009 -0.00009 1.92689 A79 1.92562 0.00003 -0.00003 0.00013 0.00010 1.92572 A80 1.93368 0.00000 0.00002 0.00000 0.00002 1.93370 A81 1.93268 -0.00002 0.00003 -0.00009 -0.00006 1.93262 A82 1.90529 0.00000 0.00001 0.00004 0.00005 1.90534 A83 1.88106 0.00005 -0.00003 0.00075 0.00072 1.88178 A84 1.90533 -0.00001 -0.00003 -0.00040 -0.00043 1.90489 A85 1.95923 -0.00006 -0.00030 -0.00103 -0.00132 1.95791 A86 1.90499 -0.00005 0.00025 0.00032 0.00056 1.90555 A87 1.85967 0.00001 0.00017 0.00037 0.00053 1.86020 A88 1.95120 0.00006 -0.00004 0.00007 0.00003 1.95124 A89 1.93678 -0.00001 -0.00013 -0.00012 -0.00025 1.93653 A90 1.95633 0.00004 0.00017 0.00043 0.00060 1.95693 A91 1.89084 -0.00002 -0.00013 -0.00057 -0.00070 1.89014 A92 1.82319 -0.00002 0.00000 0.00001 0.00001 1.82320 A93 1.93359 0.00000 0.00007 -0.00002 0.00005 1.93364 A94 1.92322 0.00001 0.00003 0.00031 0.00034 1.92356 A95 1.90613 0.00004 0.00012 0.00101 0.00112 1.90725 A96 1.87573 0.00000 -0.00007 -0.00011 -0.00017 1.87556 A97 1.96203 0.00002 -0.00004 -0.00017 -0.00021 1.96182 A98 1.89002 0.00001 -0.00005 -0.00006 -0.00010 1.88992 A99 1.89155 -0.00005 0.00007 -0.00036 -0.00028 1.89126 A100 1.93705 -0.00001 -0.00003 -0.00029 -0.00032 1.93673 A101 1.93328 -0.00005 0.00022 0.00036 0.00057 1.93384 A102 1.91247 -0.00001 -0.00006 -0.00067 -0.00073 1.91174 A103 1.89816 0.00009 -0.00029 -0.00039 -0.00067 1.89749 A104 1.90677 0.00005 -0.00002 0.00035 0.00033 1.90710 A105 1.95701 -0.00009 0.00020 -0.00061 -0.00040 1.95662 A106 1.85427 0.00002 -0.00007 0.00096 0.00089 1.85515 A107 1.88642 0.00005 -0.00020 -0.00067 -0.00086 1.88556 A108 1.93112 -0.00009 -0.00006 -0.00095 -0.00100 1.93011 A109 1.91547 0.00004 0.00000 0.00038 0.00038 1.91585 A110 1.90675 -0.00001 0.00026 0.00052 0.00077 1.90751 A111 1.90111 -0.00002 0.00006 0.00041 0.00047 1.90158 A112 1.92234 0.00003 -0.00006 0.00031 0.00025 1.92259 A113 1.94104 0.00003 0.00028 0.00041 0.00069 1.94173 A114 2.04948 0.00005 -0.00003 -0.00009 -0.00012 2.04936 A115 1.86145 0.00001 -0.00010 -0.00001 -0.00011 1.86134 A116 1.87527 0.00005 -0.00002 0.00025 0.00023 1.87551 A117 1.97425 0.00003 0.00000 0.00000 -0.00001 1.97424 A118 2.13199 0.00001 0.00003 -0.00001 0.00002 2.13201 A119 2.17603 -0.00004 -0.00006 -0.00007 -0.00013 2.17590 A120 2.00894 -0.00001 0.00004 0.00004 0.00008 2.00903 A121 1.92595 0.00000 -0.00002 -0.00003 -0.00005 1.92590 A122 1.92410 0.00001 -0.00002 0.00006 0.00005 1.92415 A123 1.83895 0.00000 -0.00002 0.00002 0.00000 1.83895 A124 1.90563 -0.00001 0.00003 -0.00007 -0.00004 1.90559 A125 1.93562 0.00000 0.00001 -0.00002 -0.00002 1.93561 A126 1.93308 0.00000 0.00002 0.00004 0.00006 1.93314 A127 1.88511 0.00001 -0.00002 0.00002 0.00000 1.88511 A128 1.97753 0.00000 0.00001 0.00017 0.00019 1.97771 A129 1.97529 -0.00003 0.00006 0.00018 0.00024 1.97553 A130 1.83137 0.00000 -0.00005 -0.00026 -0.00031 1.83106 A131 1.86260 0.00001 -0.00001 -0.00002 -0.00003 1.86257 A132 1.92207 0.00001 -0.00001 -0.00013 -0.00014 1.92193 A133 1.92133 -0.00001 -0.00001 0.00009 0.00008 1.92141 A134 1.90637 0.00003 -0.00001 0.00003 0.00002 1.90639 A135 1.97544 0.00002 0.00000 -0.00007 -0.00007 1.97537 A136 1.88256 0.00000 -0.00001 -0.00002 -0.00003 1.88253 A137 1.88703 0.00001 0.00004 0.00011 0.00015 1.88718 A138 1.88864 -0.00005 -0.00001 -0.00014 -0.00016 1.88848 A139 1.94663 -0.00001 -0.00003 0.00013 0.00010 1.94673 A140 1.89088 0.00001 0.00002 0.00003 0.00005 1.89093 A141 1.87364 0.00000 0.00003 0.00011 0.00014 1.87378 A142 1.90448 0.00001 -0.00002 -0.00010 -0.00011 1.90436 A143 1.92764 0.00001 -0.00001 -0.00005 -0.00006 1.92758 A144 1.92011 -0.00001 0.00000 -0.00012 -0.00012 1.91999 A145 1.93594 -0.00001 -0.00005 -0.00003 -0.00007 1.93586 A146 1.86437 0.00002 0.00003 0.00024 0.00027 1.86465 A147 1.94236 -0.00002 -0.00005 -0.00030 -0.00034 1.94201 A148 1.87064 -0.00002 -0.00004 -0.00016 -0.00019 1.87044 A149 1.99453 0.00005 0.00009 0.00038 0.00047 1.99500 A150 1.84761 -0.00002 0.00001 -0.00015 -0.00014 1.84746 A151 1.89714 -0.00003 0.00002 0.00010 0.00012 1.89726 A152 1.94558 0.00003 0.00009 0.00017 0.00026 1.94585 A153 1.90460 0.00000 -0.00002 -0.00016 -0.00018 1.90443 A154 1.89234 0.00001 -0.00016 -0.00012 -0.00028 1.89206 A155 1.90907 -0.00003 0.00006 -0.00032 -0.00026 1.90881 A156 1.91474 0.00002 0.00000 0.00032 0.00032 1.91506 A157 1.98248 -0.00001 0.00002 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-3.13092 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.066770 0.001800 NO RMS Displacement 0.013584 0.001200 NO Predicted change in Energy=-6.230327D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:05:30 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 -7.482447 -0.136603 0.966396 2 6 0 -5.957549 -0.038265 -0.852219 3 6 0 -6.697122 1.218661 -1.341086 4 6 0 -8.200136 1.009796 -1.117045 5 6 0 -8.454352 0.454059 0.255436 6 1 0 -6.525315 1.294332 -2.424679 7 1 0 -8.686522 1.989621 -1.217855 8 1 0 -9.432049 0.551470 0.714625 9 1 0 -6.321280 -0.894646 -1.433592 10 8 0 -6.198725 -0.296000 0.527871 11 8 0 -4.558501 -0.002254 -1.066232 12 8 0 -6.311316 2.390653 -0.659513 13 1 0 -5.449361 2.666394 -1.033965 14 8 0 -8.641529 0.122353 -2.158969 15 1 0 -9.491880 -0.255305 -1.884384 16 6 0 -7.737553 -0.648579 2.360736 17 8 0 -7.027670 -1.696504 2.822609 18 8 0 -8.563654 -0.120415 3.070733 19 6 0 -6.383913 -2.658428 1.962397 20 1 0 -6.375721 -3.586828 2.537141 21 1 0 -6.953094 -2.811367 1.040888 22 1 0 -5.365389 -2.358064 1.717218 23 6 0 -2.373109 -0.428048 -0.207104 24 6 0 -0.958558 1.367310 -0.814406 25 6 0 -1.842465 2.202314 0.145074 26 6 0 -3.323036 1.921678 -0.136687 27 6 0 -3.658306 0.397478 -0.019036 28 1 0 -1.820965 -0.437244 0.737098 29 1 0 -1.642664 3.266160 -0.044064 30 1 0 -3.924410 2.479114 0.585806 31 1 0 -4.092943 0.178598 0.953422 32 1 0 -0.756280 1.917063 -1.738672 33 8 0 -1.573689 0.169147 -1.230595 34 8 0 0.261546 1.136718 -0.128551 35 8 0 -1.615552 1.881142 1.509400 36 1 0 -0.653791 1.780815 1.607344 37 8 0 -3.645654 2.424762 -1.439291 38 1 0 -3.735170 1.644403 -2.016393 39 6 0 -2.685903 -1.882689 -0.523370 40 8 0 -2.092134 -2.332066 -1.635472 41 8 0 -3.387693 -2.558468 0.200078 42 6 0 -2.346848 -3.714344 -1.947835 43 1 0 -1.800749 -3.907304 -2.871023 44 1 0 -1.987320 -4.359427 -1.142381 45 1 0 -3.417541 -3.880533 -2.089807 46 6 0 2.641523 1.025282 -0.441412 47 6 0 3.528499 -0.993095 0.417093 48 6 0 2.647361 -1.669938 -0.669867 49 6 0 1.234153 -1.070346 -0.622712 50 6 0 1.275763 0.470918 -0.884486 51 1 0 3.356981 0.842482 -1.252296 52 1 0 2.577427 -2.736725 -0.419991 53 1 0 0.609988 -1.547421 -1.379833 54 1 0 1.137813 0.676071 -1.949721 55 1 0 3.469296 -1.537445 1.363013 56 8 0 3.073701 0.326637 0.734985 57 8 0 4.850840 -0.950583 -0.051262 58 8 0 3.164847 -1.488473 -1.972848 59 1 0 4.028000 -1.939850 -1.995738 60 8 0 0.645862 -1.384683 0.636372 61 1 0 0.870109 -0.667047 1.249746 62 6 0 2.607185 2.530227 -0.223898 63 8 0 3.212839 2.912971 0.913280 64 8 0 2.122646 3.287276 -1.034336 65 6 0 3.236384 4.337044 1.145156 66 1 0 3.781136 4.843258 0.344806 67 1 0 2.217978 4.729579 1.190208 68 1 0 3.742489 4.465498 2.101537 69 6 0 7.127454 -1.752913 0.127837 70 6 0 7.522439 0.537059 -0.536796 71 6 0 6.780671 1.144175 0.672683 72 6 0 6.303129 0.053756 1.648126 73 6 0 5.891638 -1.216691 0.891138 74 1 0 7.641908 -2.470486 0.777428 75 1 0 5.909270 1.700438 0.300260 76 1 0 7.162021 -0.208084 2.276816 77 1 0 5.546324 -1.975615 1.602448 78 1 0 6.818600 0.354117 -1.357062 79 8 0 8.102272 -0.744086 -0.150874 80 8 0 8.530821 1.338838 -1.010176 81 1 0 8.901601 1.807615 -0.238865 82 8 0 7.683432 2.031713 1.322612 83 1 0 7.276183 2.289863 2.165285 84 8 0 5.315772 0.551288 2.530536 85 1 0 4.534523 0.810707 2.000242 86 6 0 6.760387 -2.510834 -1.169418 87 8 0 7.603385 -2.267093 -2.180740 88 8 0 5.824946 -3.273004 -1.262353 89 1 0 8.270503 -1.627546 -1.844205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342754 0.0223900 0.0212167 Leave Link 202 at Sat Mar 29 10:05:30 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7764.2346765202 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 10:05:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 707 713 725 735 747 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:05:33 2014, MaxMem= 1048576000 cpu: 29.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:05:34 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000530 -0.002051 0.001625 Rot= 1.000000 0.000032 0.000020 -0.000028 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= -2856.86089363917 Leave Link 401 at Sat Mar 29 10:05:40 2014, MaxMem= 1048576000 cpu: 52.4 (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= -2856.96786528188 DIIS: error= 2.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96786528188 IErMin= 1 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-04 BMatP= 3.82D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.360 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=3.30D-03 OVMax= 2.85D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.38D-05 CP: 1.00D+00 E= -2856.96851847592 Delta-E= -0.000653194043 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96851847592 IErMin= 2 ErrMin= 3.79D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-06 BMatP= 3.82D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.106D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.74D-06 MaxDP=4.60D-04 DE=-6.53D-04 OVMax= 1.29D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96848831142 Delta-E= 0.000030164496 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96848831142 IErMin= 1 ErrMin= 7.37D-05 ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.74D-06 MaxDP=4.60D-04 DE= 3.02D-05 OVMax= 2.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -2856.96846720490 Delta-E= 0.000021106518 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96848831142 IErMin= 1 ErrMin= 7.37D-05 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-05 BMatP= 1.94D-05 IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01 Coeff-Com: 0.620D+00 0.380D+00 Coeff-En: 0.688D+00 0.312D+00 Coeff: 0.657D+00 0.343D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.27D-06 MaxDP=8.22D-04 DE= 2.11D-05 OVMax= 1.89D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.59D-06 CP: 1.00D+00 8.75D-01 E= -2856.96850406275 Delta-E= -0.000036857842 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96850406275 IErMin= 3 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D+00 0.843D-01 0.806D+00 Coeff: 0.110D+00 0.843D-01 0.806D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.97D-04 DE=-3.69D-05 OVMax= 2.74D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 8.80D-01 9.71D-01 E= -2856.96850381042 Delta-E= 0.000000252327 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.96850406275 IErMin= 3 ErrMin= 1.92D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-07 BMatP= 5.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.115D-01 0.568D+00 0.421D+00 Coeff: -0.122D-02 0.115D-01 0.568D+00 0.421D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.74D-07 MaxDP=1.25D-04 DE= 2.52D-07 OVMax= 1.69D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 8.83D-01 9.85D-01 4.51D-01 E= -2856.96850445615 Delta-E= -0.000000645729 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96850445615 IErMin= 5 ErrMin= 2.90D-06 ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 5.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02 0.517D-02 0.313D+00 0.244D+00 0.441D+00 Coeff: -0.283D-02 0.517D-02 0.313D+00 0.244D+00 0.441D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.69D-05 DE=-6.46D-07 OVMax= 3.24D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.48D-08 CP: 1.00D+00 8.83D-01 9.87D-01 4.47D-01 5.51D-01 E= -2856.96850446499 Delta-E= -0.000000008844 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96850446499 IErMin= 6 ErrMin= 7.02D-07 ErrMax= 7.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.205D-02 0.131D+00 0.104D+00 0.265D+00 0.499D+00 Coeff: -0.159D-02 0.205D-02 0.131D+00 0.104D+00 0.265D+00 0.499D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.14D-08 MaxDP=5.36D-06 DE=-8.84D-09 OVMax= 1.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 8.84D-01 9.86D-01 4.49D-01 5.90D-01 CP: 6.95D-01 E= -2856.96850446589 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96850446589 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-03 0.563D-03 0.362D-01 0.295D-01 0.955D-01 0.278D+00 Coeff-Com: 0.561D+00 Coeff: -0.540D-03 0.563D-03 0.362D-01 0.295D-01 0.955D-01 0.278D+00 Coeff: 0.561D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.05D-06 DE=-8.99D-10 OVMax= 2.84D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.13D-09 CP: 1.00D+00 8.84D-01 9.86D-01 4.49D-01 5.95D-01 CP: 7.50D-01 7.64D-01 E= -2856.96850446587 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96850446589 IErMin= 8 ErrMin= 4.36D-08 ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-12 BMatP= 8.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-04-0.141D-04-0.101D-02-0.462D-03 0.851D-02 0.623D-01 Coeff-Com: 0.272D+00 0.659D+00 Coeff: -0.367D-04-0.141D-04-0.101D-02-0.462D-03 0.851D-02 0.623D-01 Coeff: 0.272D+00 0.659D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=3.08D-07 DE= 1.82D-11 OVMax= 3.70D-07 SCF Done: E(RB3LYP) = -2856.96850447 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0086 KE= 2.832472339058D+03 PE=-2.222077464677D+04 EE= 8.767099126722D+03 Leave Link 502 at Sat Mar 29 10:10:29 2014, MaxMem= 1048576000 cpu: 2298.4 (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 10:10:29 2014, MaxMem= 1048576000 cpu: 6.2 (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 10:10:29 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 10:12:00 2014, MaxMem= 1048576000 cpu: 721.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.31040158D+00-6.35942713D-03-1.93941341D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096360 0.000146906 -0.000003838 2 6 0.000101996 0.000007237 -0.000032998 3 6 0.000117721 -0.000003131 0.000065497 4 6 -0.000168283 -0.000214870 -0.000155920 5 6 0.000097544 -0.000015740 0.000001129 6 1 -0.000008467 0.000016164 -0.000037955 7 1 -0.000007715 0.000028129 0.000025816 8 1 -0.000015113 0.000000368 0.000008826 9 1 -0.000036896 -0.000032990 0.000024558 10 8 -0.000023669 -0.000024981 0.000061905 11 8 -0.000059935 0.000141172 -0.000127643 12 8 -0.000101294 -0.000034870 -0.000009190 13 1 0.000044397 -0.000017846 0.000020006 14 8 0.000057511 0.000138231 0.000095369 15 1 0.000015029 0.000013159 0.000000523 16 6 -0.000161532 -0.000181575 -0.000104163 17 8 0.000017933 0.000011902 0.000148372 18 8 0.000105504 0.000044138 0.000034981 19 6 0.000126830 0.000057797 -0.000012367 20 1 -0.000008909 0.000013234 0.000022992 21 1 -0.000092568 0.000009750 -0.000032624 22 1 -0.000005000 -0.000007850 0.000013213 23 6 -0.000186446 0.000069939 0.000251661 24 6 0.000173597 0.000025165 0.000233365 25 6 -0.000079644 -0.000032787 -0.000093379 26 6 0.000094331 0.000335932 -0.000227393 27 6 0.000002128 -0.000363368 0.000110625 28 1 0.000035959 -0.000073663 -0.000041390 29 1 -0.000005462 0.000005864 -0.000045565 30 1 -0.000006473 0.000006886 0.000014540 31 1 0.000020059 0.000076716 -0.000033925 32 1 -0.000002795 0.000028360 -0.000000408 33 8 0.000052018 0.000021053 -0.000222311 34 8 -0.000077787 0.000035348 -0.000139668 35 8 0.000150815 -0.000150648 0.000087195 36 1 -0.000258861 0.000098919 -0.000042207 37 8 -0.000023083 -0.000073432 0.000183388 38 1 0.000123075 -0.000011146 -0.000014998 39 6 0.000074195 0.000078291 0.000024996 40 8 -0.000058500 -0.000101622 0.000028607 41 8 -0.000000969 -0.000041263 -0.000026842 42 6 0.000016039 0.000061265 0.000012765 43 1 0.000006819 -0.000018765 -0.000013593 44 1 0.000007468 -0.000011140 0.000017360 45 1 -0.000014965 -0.000008219 -0.000008179 46 6 -0.000145767 -0.000018534 -0.000194763 47 6 -0.000271969 0.000050433 -0.000048646 48 6 0.000031287 0.000039550 0.000317687 49 6 -0.000256218 -0.000526058 0.000405378 50 6 0.000085672 0.000280731 -0.000066709 51 1 0.000036373 0.000006752 0.000050537 52 1 0.000003926 -0.000025572 -0.000026476 53 1 0.000048921 0.000060042 -0.000093477 54 1 -0.000023365 0.000018678 0.000018155 55 1 0.000024447 0.000011948 0.000025085 56 8 0.000107683 -0.000203145 0.000117506 57 8 0.000135325 0.000042403 -0.000063153 58 8 -0.000012079 0.000041643 -0.000202306 59 1 -0.000015287 -0.000011844 0.000003402 60 8 0.000317673 0.000100558 -0.000240650 61 1 -0.000104808 0.000010639 -0.000057694 62 6 0.000135104 0.000026188 -0.000176508 63 8 0.000013081 0.000054827 0.000049615 64 8 -0.000048703 -0.000004301 0.000077623 65 6 -0.000004866 -0.000045753 0.000001161 66 1 0.000009276 0.000008822 -0.000024433 67 1 -0.000013479 0.000015725 -0.000007903 68 1 0.000007168 0.000004786 0.000008324 69 6 0.000029543 -0.000093150 0.000127023 70 6 -0.000069966 0.000041750 0.000139272 71 6 0.000019414 -0.000015289 -0.000044805 72 6 -0.000013477 -0.000040580 -0.000024240 73 6 0.000057730 0.000040756 0.000022322 74 1 -0.000022189 0.000001232 0.000018387 75 1 -0.000030532 0.000017716 -0.000012345 76 1 0.000014404 0.000004092 0.000016275 77 1 0.000023239 -0.000023469 0.000004577 78 1 -0.000008899 -0.000001108 -0.000021394 79 8 0.000029295 0.000119839 -0.000065136 80 8 -0.000018555 0.000003432 -0.000020140 81 1 0.000037415 -0.000017010 0.000004951 82 8 -0.000008176 0.000020617 -0.000001245 83 1 0.000017041 -0.000005861 -0.000003310 84 8 0.000003056 0.000000155 -0.000015422 85 1 -0.000035238 0.000005340 0.000024000 86 6 0.000042860 0.000144240 -0.000150926 87 8 -0.000155828 -0.000084141 -0.000041818 88 8 0.000000415 -0.000014179 0.000039301 89 1 0.000088809 -0.000094919 0.000071784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526058 RMS 0.000100309 Leave Link 716 at Sat Mar 29 10:12:00 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 0.000377475 RMS 0.000053396 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 = .53396D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 DE= -6.22D-06 DEPred=-6.23D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 2.8541D+00 1.7173D-01 Trust test= 9.98D-01 RLast= 5.72D-02 DXMaxT set to 1.70D+00 ITU= 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 ITU= 0 0 -1 0 0 1 0 Eigenvalues --- 0.00054 0.00264 0.00320 0.00408 0.00436 Eigenvalues --- 0.00462 0.00501 0.00545 0.00597 0.00666 Eigenvalues --- 0.00748 0.00786 0.00972 0.01117 0.01127 Eigenvalues --- 0.01272 0.01285 0.01303 0.01376 0.01379 Eigenvalues --- 0.01384 0.01465 0.01480 0.01491 0.01523 Eigenvalues --- 0.01535 0.01574 0.01590 0.01653 0.01748 Eigenvalues --- 0.01805 0.01881 0.02095 0.02161 0.02211 Eigenvalues --- 0.02243 0.02424 0.02490 0.02505 0.03031 Eigenvalues --- 0.03059 0.03200 0.03647 0.03739 0.03847 Eigenvalues --- 0.04072 0.04265 0.04339 0.04363 0.04524 Eigenvalues --- 0.04541 0.04627 0.04724 0.04737 0.04808 Eigenvalues --- 0.04854 0.04889 0.04937 0.04945 0.04990 Eigenvalues --- 0.05078 0.05108 0.05192 0.05340 0.05358 Eigenvalues --- 0.05461 0.05481 0.05663 0.05708 0.05796 Eigenvalues --- 0.05891 0.05993 0.06061 0.06089 0.06245 Eigenvalues --- 0.06484 0.06530 0.06633 0.06700 0.06800 Eigenvalues --- 0.06875 0.06891 0.06928 0.07063 0.07137 Eigenvalues --- 0.07208 0.07424 0.07465 0.07667 0.07964 Eigenvalues --- 0.08420 0.08615 0.08736 0.09153 0.09243 Eigenvalues --- 0.09527 0.09710 0.10092 0.10236 0.10246 Eigenvalues --- 0.10382 0.10689 0.10691 0.10725 0.10895 Eigenvalues --- 0.11507 0.11609 0.12346 0.12410 0.13194 Eigenvalues --- 0.13427 0.15345 0.15629 0.15717 0.15869 Eigenvalues --- 0.15913 0.15979 0.15991 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16021 Eigenvalues --- 0.16028 0.16035 0.16055 0.16123 0.16151 Eigenvalues --- 0.16187 0.16245 0.16350 0.16720 0.16793 Eigenvalues --- 0.16999 0.17357 0.17610 0.17953 0.18638 Eigenvalues --- 0.19126 0.19373 0.19596 0.19846 0.20297 Eigenvalues --- 0.20490 0.20832 0.21291 0.21672 0.21961 Eigenvalues --- 0.21994 0.23297 0.23807 0.24138 0.24673 Eigenvalues --- 0.24896 0.24980 0.25009 0.25017 0.25058 Eigenvalues --- 0.25067 0.25242 0.25478 0.25873 0.26128 Eigenvalues --- 0.26242 0.26505 0.26898 0.27129 0.27324 Eigenvalues --- 0.27420 0.27537 0.27698 0.27899 0.28025 Eigenvalues --- 0.28177 0.28468 0.28675 0.29685 0.30163 Eigenvalues --- 0.30372 0.30406 0.30448 0.30516 0.30596 Eigenvalues --- 0.30626 0.30655 0.30711 0.30780 0.30790 Eigenvalues --- 0.30840 0.30863 0.30905 0.31104 0.31151 Eigenvalues --- 0.31158 0.31203 0.31355 0.31604 0.31634 Eigenvalues --- 0.31705 0.31768 0.31795 0.31863 0.31934 Eigenvalues --- 0.31940 0.31948 0.31963 0.32210 0.32939 Eigenvalues --- 0.33228 0.33546 0.34228 0.36850 0.37789 Eigenvalues --- 0.38585 0.38948 0.40026 0.40666 0.40843 Eigenvalues --- 0.40872 0.40972 0.41128 0.41258 0.41540 Eigenvalues --- 0.42208 0.42318 0.42560 0.42941 0.42956 Eigenvalues --- 0.43369 0.43598 0.43842 0.44160 0.44387 Eigenvalues --- 0.44861 0.46553 0.47312 0.48416 0.50158 Eigenvalues --- 0.50935 0.51885 0.52453 0.52676 0.53091 Eigenvalues --- 0.53392 0.53425 0.53450 0.53699 0.53841 Eigenvalues --- 0.54043 0.54134 0.54438 0.54686 0.55783 Eigenvalues --- 0.61635 0.66682 0.87754 0.89946 0.90158 Eigenvalues --- 0.90347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.83920618D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.94D-05 SmlDif= 1.00D-05 RMS Error= 0.1665283602D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.06319 0.32195 -0.18939 -0.23769 0.04195 Iteration 1 RMS(Cart)= 0.01422044 RMS(Int)= 0.00004086 Iteration 2 RMS(Cart)= 0.00007932 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 ITry= 1 IFail=0 DXMaxC= 8.00D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53459 -0.00006 0.00003 -0.00007 -0.00004 2.53455 R2 2.58116 0.00006 -0.00003 -0.00001 -0.00004 2.58112 R3 2.84803 0.00007 0.00009 0.00034 0.00042 2.84845 R4 2.90663 -0.00002 0.00000 -0.00013 -0.00013 2.90650 R5 2.07326 0.00003 -0.00001 0.00013 0.00012 2.07338 R6 2.69194 0.00009 -0.00004 0.00011 0.00007 2.69201 R7 2.67544 0.00006 -0.00015 -0.00006 -0.00020 2.67523 R8 2.89866 0.00008 -0.00009 0.00033 0.00023 2.89890 R9 2.07820 0.00004 -0.00004 0.00012 0.00008 2.07828 R10 2.66375 -0.00005 0.00004 0.00011 0.00015 2.66390 R11 2.83910 0.00001 -0.00014 -0.00010 -0.00023 2.83887 R12 2.07594 0.00003 -0.00006 0.00010 0.00004 2.07598 R13 2.71752 -0.00019 0.00023 -0.00016 0.00007 2.71759 R14 2.04949 0.00002 -0.00002 0.00006 0.00003 2.04953 R15 2.71671 0.00006 0.00007 0.00034 0.00041 2.71712 R16 1.85079 0.00003 -0.00004 -0.00006 -0.00011 1.85068 R17 1.83325 -0.00002 0.00001 -0.00002 -0.00001 1.83324 R18 2.54616 0.00001 -0.00025 -0.00014 -0.00038 2.54578 R19 2.28766 -0.00003 -0.00003 0.00002 -0.00001 2.28765 R20 2.72520 -0.00002 -0.00012 0.00000 -0.00012 2.72508 R21 2.06346 0.00000 -0.00005 0.00000 -0.00005 2.06341 R22 2.06710 0.00008 -0.00005 0.00019 0.00014 2.06724 R23 2.05947 -0.00001 -0.00002 0.00003 0.00000 2.05948 R24 2.90833 -0.00002 0.00024 -0.00011 0.00014 2.90847 R25 2.06704 -0.00002 -0.00003 -0.00003 -0.00006 2.06698 R26 2.70122 0.00022 -0.00015 0.00038 0.00023 2.70145 R27 2.87452 0.00002 -0.00007 -0.00010 -0.00017 2.87436 R28 2.92702 0.00004 0.00007 0.00000 0.00006 2.92708 R29 2.06786 0.00001 -0.00007 0.00008 0.00001 2.06787 R30 2.66391 0.00009 -0.00021 -0.00021 -0.00042 2.66348 R31 2.68063 -0.00009 0.00035 0.00032 0.00067 2.68131 R32 2.89704 -0.00014 -0.00001 -0.00038 -0.00039 2.89666 R33 2.07652 0.00001 -0.00011 0.00004 -0.00007 2.07645 R34 2.68316 0.00004 -0.00005 0.00005 0.00000 2.68316 R35 2.95755 0.00019 0.00011 0.00059 0.00070 2.95825 R36 2.06524 0.00002 -0.00008 0.00011 0.00003 2.06527 R37 2.70828 -0.00021 0.00020 -0.00025 -0.00006 2.70823 R38 2.05493 -0.00005 0.00008 -0.00006 0.00002 2.05496 R39 2.70129 0.00007 0.00012 0.00026 0.00038 2.70167 R40 1.83668 -0.00027 -0.00002 -0.00045 -0.00048 1.83620 R41 1.84190 0.00000 0.00013 0.00020 0.00032 1.84222 R42 2.52918 -0.00001 0.00002 0.00011 0.00013 2.52931 R43 2.29317 0.00001 -0.00007 0.00003 -0.00004 2.29312 R44 2.72090 -0.00003 0.00005 -0.00007 -0.00002 2.72088 R45 2.05948 0.00002 -0.00004 0.00008 0.00004 2.05952 R46 2.06504 0.00002 -0.00004 0.00005 0.00001 2.06505 R47 2.06505 0.00002 -0.00002 0.00006 0.00004 2.06509 R48 2.90854 -0.00001 -0.00025 -0.00048 -0.00073 2.90782 R49 2.07253 -0.00002 -0.00001 0.00002 0.00001 2.07254 R50 2.71147 0.00017 -0.00038 -0.00023 -0.00060 2.71087 R51 2.87422 0.00005 0.00005 0.00009 0.00014 2.87436 R52 2.93730 -0.00005 -0.00024 -0.00047 -0.00072 2.93658 R53 2.06542 0.00001 -0.00003 0.00006 0.00002 2.06544 R54 2.70541 -0.00015 -0.00009 -0.00049 -0.00058 2.70483 R55 2.65219 0.00012 -0.00002 0.00039 0.00037 2.65256 R56 2.90237 -0.00004 -0.00011 0.00007 -0.00005 2.90232 R57 2.07471 0.00002 -0.00004 0.00006 0.00002 2.07473 R58 2.67146 0.00018 0.00000 0.00051 0.00052 2.67198 R59 2.95532 0.00032 0.00003 0.00135 0.00138 2.95670 R60 2.06181 0.00001 0.00001 0.00017 0.00018 2.06199 R61 2.69257 -0.00038 0.00021 -0.00051 -0.00030 2.69227 R62 2.06650 -0.00001 -0.00007 -0.00006 -0.00013 2.06637 R63 2.70052 0.00005 -0.00005 0.00007 0.00003 2.70054 R64 1.84120 -0.00001 -0.00004 -0.00006 -0.00010 1.84110 R65 1.83363 -0.00005 -0.00004 -0.00022 -0.00025 1.83338 R66 2.53990 0.00006 -0.00011 0.00006 -0.00006 2.53984 R67 2.28704 -0.00004 0.00007 0.00010 0.00018 2.28722 R68 2.72691 -0.00002 0.00002 -0.00007 -0.00004 2.72687 R69 2.06454 0.00002 -0.00004 0.00007 0.00003 2.06456 R70 2.06427 0.00002 -0.00003 0.00006 0.00003 2.06430 R71 2.05912 0.00002 -0.00004 0.00006 0.00002 2.05914 R72 2.92597 -0.00005 0.00001 -0.00003 -0.00002 2.92595 R73 2.07142 0.00000 -0.00003 0.00006 0.00003 2.07145 R74 2.70282 0.00010 0.00000 0.00017 0.00016 2.70299 R75 2.92270 0.00010 -0.00009 0.00013 0.00004 2.92274 R76 2.91634 -0.00005 0.00007 -0.00008 -0.00001 2.91632 R77 2.07155 0.00002 -0.00003 0.00007 0.00003 2.07159 R78 2.75568 0.00004 0.00000 0.00002 0.00002 2.75570 R79 2.59366 0.00001 -0.00003 0.00009 0.00006 2.59372 R80 2.90830 -0.00001 -0.00009 -0.00002 -0.00011 2.90820 R81 2.07652 0.00004 -0.00006 0.00006 0.00000 2.07652 R82 2.68920 0.00001 -0.00002 0.00002 -0.00001 2.68919 R83 2.90083 -0.00003 0.00002 -0.00006 -0.00004 2.90079 R84 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-1.11469 0.00004 -0.00054 -0.00335 -0.00389 -1.11857 D156 3.08094 0.00002 -0.00087 -0.00294 -0.00381 3.07713 D157 -1.09702 -0.00001 -0.00053 -0.00347 -0.00401 -1.10103 D158 0.92328 0.00004 -0.00050 -0.00281 -0.00331 0.91997 D159 -1.10006 -0.00002 -0.00081 -0.00400 -0.00481 -1.10487 D160 1.00516 -0.00006 -0.00047 -0.00453 -0.00500 1.00016 D161 3.02546 -0.00001 -0.00044 -0.00386 -0.00430 3.02116 D162 1.11080 0.00002 -0.00054 -0.00034 -0.00087 1.10993 D163 -3.06281 0.00002 -0.00038 0.00071 0.00033 -3.06249 D164 -0.99001 -0.00002 -0.00040 -0.00013 -0.00053 -0.99054 D165 -2.54927 0.00002 0.00264 0.00798 0.01062 -2.53865 D166 -0.47568 0.00002 0.00214 0.00717 0.00931 -0.46637 D167 1.61301 0.00000 0.00254 0.00808 0.01062 1.62363 D168 1.62593 0.00004 0.00270 0.00883 0.01152 1.63746 D169 -2.58366 0.00005 0.00219 0.00802 0.01021 -2.57345 D170 -0.49497 0.00003 0.00259 0.00893 0.01152 -0.48345 D171 -0.42597 -0.00001 0.00204 0.00764 0.00968 -0.41629 D172 1.64762 0.00000 0.00153 0.00684 0.00837 1.65599 D173 -2.54687 -0.00002 0.00194 0.00774 0.00967 -2.53720 D174 1.56992 0.00004 0.00842 0.01797 0.02638 1.59630 D175 -0.57408 0.00009 0.00866 0.01786 0.02652 -0.54756 D176 -2.65674 0.00007 0.00803 0.01746 0.02549 -2.63125 D177 2.69509 -0.00001 0.00105 0.00179 0.00284 2.69792 D178 -1.50341 0.00005 0.00090 0.00172 0.00262 -1.50079 D179 0.61463 0.00004 0.00104 0.00205 0.00309 0.61772 D180 3.11426 0.00002 -0.00011 -0.00002 -0.00013 3.11412 D181 0.02064 -0.00003 -0.00051 -0.00100 -0.00151 0.01913 D182 -1.06584 0.00000 -0.00023 -0.00039 -0.00062 -1.06646 D183 1.04047 0.00000 -0.00024 -0.00042 -0.00066 1.03981 D184 3.12697 0.00000 -0.00020 -0.00034 -0.00054 3.12643 D185 -2.56547 0.00002 0.00012 -0.00094 -0.00082 -2.56628 D186 1.59975 0.00000 0.00014 -0.00107 -0.00093 1.59882 D187 -0.48776 0.00001 0.00008 -0.00105 -0.00097 -0.48872 D188 1.69715 0.00001 0.00010 -0.00104 -0.00095 1.69620 D189 -0.42082 -0.00001 0.00012 -0.00117 -0.00106 -0.42188 D190 -2.50832 0.00000 0.00006 -0.00115 -0.00110 -2.50942 D191 -0.50729 -0.00002 0.00016 -0.00117 -0.00101 -0.50830 D192 -2.62526 -0.00004 0.00017 -0.00130 -0.00113 -2.62639 D193 1.57042 -0.00003 0.00012 -0.00128 -0.00117 1.56926 D194 -0.68907 0.00005 -0.00019 0.00116 0.00098 -0.68809 D195 -2.74142 0.00005 -0.00020 0.00124 0.00104 -2.74037 D196 1.54350 -0.00005 -0.00018 0.00104 0.00086 1.54436 D197 2.46093 0.00008 -0.00058 0.00311 0.00253 2.46346 D198 -0.70814 0.00004 -0.00006 0.00354 0.00348 -0.70466 D199 -1.75099 0.00003 -0.00057 0.00282 0.00225 -1.74873 D200 1.36312 -0.00002 -0.00004 0.00324 0.00320 1.36632 D201 0.22716 0.00014 -0.00059 0.00316 0.00256 0.22972 D202 -2.94192 0.00009 -0.00007 0.00358 0.00351 -2.93841 D203 1.60593 0.00000 0.00054 0.00034 0.00088 1.60682 D204 -0.49042 0.00001 0.00061 0.00047 0.00108 -0.48934 D205 -2.56335 0.00001 0.00053 0.00048 0.00101 -2.56234 D206 -0.45805 -0.00001 0.00057 0.00021 0.00079 -0.45726 D207 -2.55440 0.00000 0.00064 0.00034 0.00098 -2.55342 D208 1.65585 0.00000 0.00056 0.00035 0.00091 1.65676 D209 -2.56313 0.00000 0.00062 0.00031 0.00093 -2.56220 D210 1.62370 0.00001 0.00069 0.00044 0.00112 1.62482 D211 -0.44923 0.00001 0.00060 0.00045 0.00105 -0.44818 D212 1.17370 -0.00003 -0.00020 -0.00062 -0.00081 1.17289 D213 -0.91446 -0.00002 -0.00020 -0.00070 -0.00090 -0.91536 D214 -2.95209 0.00001 -0.00025 -0.00058 -0.00084 -2.95293 D215 0.57511 0.00005 -0.00076 0.00079 0.00003 0.57514 D216 2.70845 0.00003 -0.00071 0.00074 0.00003 2.70849 D217 -1.54010 -0.00001 -0.00073 0.00065 -0.00008 -1.54018 D218 -0.60571 0.00002 -0.00068 -0.00033 -0.00101 -0.60672 D219 1.42717 0.00002 -0.00071 -0.00044 -0.00115 1.42602 D220 -2.84732 0.00002 -0.00072 -0.00049 -0.00121 -2.84853 D221 1.48272 0.00001 -0.00067 -0.00038 -0.00105 1.48167 D222 -2.76758 0.00001 -0.00070 -0.00049 -0.00120 -2.76878 D223 -0.75889 0.00000 -0.00071 -0.00055 -0.00125 -0.76014 D224 -2.68797 0.00001 -0.00075 -0.00048 -0.00122 -2.68920 D225 -0.65509 0.00001 -0.00078 -0.00059 -0.00137 -0.65646 D226 1.35361 0.00001 -0.00078 -0.00064 -0.00143 1.35218 D227 -2.96899 0.00001 0.00147 0.00291 0.00438 -2.96461 D228 -0.84308 0.00000 0.00149 0.00295 0.00443 -0.83865 D229 1.26009 0.00001 0.00136 0.00285 0.00420 1.26429 D230 -1.02026 0.00003 0.00037 0.00083 0.00120 -1.01906 D231 1.06751 0.00001 0.00031 0.00084 0.00115 1.06865 D232 -3.13210 0.00000 0.00032 0.00058 0.00090 -3.13120 D233 -3.04957 0.00003 0.00032 0.00074 0.00107 -3.04850 D234 -0.96180 0.00001 0.00026 0.00075 0.00101 -0.96079 D235 1.12178 0.00000 0.00027 0.00049 0.00076 1.12254 D236 1.19244 0.00004 0.00024 0.00076 0.00100 1.19344 D237 -3.00298 0.00002 0.00018 0.00076 0.00095 -3.00203 D238 -0.91940 0.00001 0.00019 0.00051 0.00070 -0.91870 D239 1.10622 0.00001 0.00011 -0.00022 -0.00011 1.10611 D240 -1.10329 0.00000 0.00022 -0.00012 0.00010 -1.10319 D241 3.12554 0.00001 0.00017 -0.00009 0.00008 3.12562 D242 -0.01652 0.00010 0.00012 0.00192 0.00205 -0.01448 D243 -3.13092 0.00015 -0.00039 0.00150 0.00111 -3.12981 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.079994 0.001800 NO RMS Displacement 0.014222 0.001200 NO Predicted change in Energy=-6.450486D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:12:00 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 -7.480401 -0.144123 0.970259 2 6 0 -5.957464 -0.031746 -0.849230 3 6 0 -6.695858 1.230578 -1.325596 4 6 0 -8.199041 1.021466 -1.102071 5 6 0 -8.452435 0.453609 0.265456 6 1 0 -6.524958 1.315936 -2.408655 7 1 0 -8.683752 2.003091 -1.193200 8 1 0 -9.429337 0.548881 0.726827 9 1 0 -6.323502 -0.881724 -1.438610 10 8 0 -6.197605 -0.302254 0.528632 11 8 0 -4.558593 0.002691 -1.063948 12 8 0 -6.308057 2.396033 -0.633858 13 1 0 -5.448549 2.676539 -1.010244 14 8 0 -8.643139 0.144855 -2.152038 15 1 0 -9.492385 -0.236148 -1.878682 16 6 0 -7.734012 -0.666299 2.361328 17 8 0 -7.027280 -1.720473 2.813108 18 8 0 -8.555631 -0.139884 3.077787 19 6 0 -6.386768 -2.676536 1.944087 20 1 0 -6.378224 -3.609158 2.511902 21 1 0 -6.958791 -2.821854 1.023015 22 1 0 -5.368600 -2.375335 1.698451 23 6 0 -2.373394 -0.430204 -0.208596 24 6 0 -0.957988 1.366313 -0.810762 25 6 0 -1.839001 2.198633 0.153753 26 6 0 -3.320354 1.920963 -0.125718 27 6 0 -3.657285 0.396225 -0.015062 28 1 0 -1.819570 -0.444446 0.734523 29 1 0 -1.637606 3.262771 -0.031798 30 1 0 -3.919312 2.475118 0.601315 31 1 0 -4.092089 0.172790 0.956298 32 1 0 -0.756960 1.920049 -1.732927 33 8 0 -1.574845 0.170645 -1.230798 34 8 0 0.263868 1.131536 -0.128716 35 8 0 -1.610108 1.872629 1.516601 36 1 0 -0.647887 1.780388 1.615465 37 8 0 -3.645260 2.430246 -1.425308 38 1 0 -3.741550 1.651592 -2.003908 39 6 0 -2.688430 -1.882938 -0.530923 40 8 0 -2.092342 -2.329361 -1.643060 41 8 0 -3.390264 -2.561263 0.190054 42 6 0 -2.345992 -3.710934 -1.959334 43 1 0 -1.797540 -3.901568 -2.881635 44 1 0 -1.988275 -4.357811 -1.154505 45 1 0 -3.416296 -3.877068 -2.104433 46 6 0 2.641222 1.023138 -0.454246 47 6 0 3.527282 -0.990358 0.416500 48 6 0 2.649481 -1.671969 -0.669638 49 6 0 1.235041 -1.074849 -0.629395 50 6 0 1.274517 0.467225 -0.891086 51 1 0 3.355555 0.835659 -1.265060 52 1 0 2.580497 -2.737987 -0.416187 53 1 0 0.616293 -1.553592 -1.390038 54 1 0 1.130475 0.672922 -1.955338 55 1 0 3.463923 -1.529597 1.365089 56 8 0 3.073971 0.331606 0.725750 57 8 0 4.851456 -0.952637 -0.047657 58 8 0 3.169843 -1.494890 -1.972372 59 1 0 4.033765 -1.944876 -1.991127 60 8 0 0.642569 -1.390178 0.627299 61 1 0 0.842381 -0.660553 1.234735 62 6 0 2.606289 2.529347 -0.245209 63 8 0 3.219153 2.919465 0.885549 64 8 0 2.114013 3.281213 -1.055948 65 6 0 3.242580 4.344844 1.109122 66 1 0 3.781839 4.846960 0.302475 67 1 0 2.224066 4.736656 1.158208 68 1 0 3.754534 4.479286 2.061573 69 6 0 7.127806 -1.752525 0.145064 70 6 0 7.523092 0.534631 -0.529914 71 6 0 6.775853 1.146992 0.673528 72 6 0 6.296347 0.060973 1.652817 73 6 0 5.888435 -1.213353 0.900464 74 1 0 7.640352 -2.465866 0.800820 75 1 0 5.904886 1.699798 0.294997 76 1 0 7.153430 -0.197324 2.285491 77 1 0 5.540669 -1.969163 1.613919 78 1 0 6.822761 0.347116 -1.352173 79 8 0 8.102617 -0.744119 -0.135634 80 8 0 8.532808 1.334956 -1.002993 81 1 0 8.900001 1.807714 -0.232384 82 8 0 7.674561 2.039518 1.322234 83 1 0 7.265251 2.298155 2.163767 84 8 0 5.306041 0.562315 2.529786 85 1 0 4.526295 0.818628 1.995689 86 6 0 6.766350 -2.518325 -1.149163 87 8 0 7.614527 -2.282051 -2.158034 88 8 0 5.830012 -3.279314 -1.242006 89 1 0 8.281809 -1.642526 -1.821760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342266 0.0223983 0.0212154 Leave Link 202 at Sat Mar 29 10:12:00 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7764.4620503049 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 10:12:00 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 707 713 725 735 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:12:04 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:12:04 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000782 -0.001729 0.001543 Rot= 1.000000 0.000033 0.000016 -0.000048 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= -2856.86079744635 Leave Link 401 at Sat Mar 29 10:12:15 2014, MaxMem= 1048576000 cpu: 85.6 (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= -2856.96774883700 DIIS: error= 2.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96774883700 IErMin= 1 ErrMin= 2.95D-04 ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 4.37D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.361 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=4.60D-03 OVMax= 3.59D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.69D-05 CP: 1.00D+00 E= -2856.96850027090 Delta-E= -0.000751433901 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96850027090 IErMin= 2 ErrMin= 4.47D-05 ErrMax= 4.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-06 BMatP= 4.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.105D+01 Coeff: -0.543D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=5.09D-04 DE=-7.51D-04 OVMax= 1.28D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96849168956 Delta-E= 0.000008581339 Rises=F Damp=F DIIS: error= 8.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96849168956 IErMin= 1 ErrMin= 8.91D-05 ErrMax= 8.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=5.09D-04 DE= 8.58D-06 OVMax= 2.51D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -2856.96846277480 Delta-E= 0.000028914756 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96849168956 IErMin= 1 ErrMin= 8.91D-05 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-05 BMatP= 2.30D-05 IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01 Coeff-Com: 0.630D+00 0.370D+00 Coeff-En: 0.701D+00 0.299D+00 Coeff: 0.671D+00 0.329D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=9.16D-04 DE= 2.89D-05 OVMax= 1.78D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.99D-06 CP: 1.00D+00 8.52D-01 E= -2856.96851013387 Delta-E= -0.000047359063 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96851013387 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D+00 0.666D-01 0.797D+00 Coeff: 0.137D+00 0.666D-01 0.797D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.95D-04 DE=-4.74D-05 OVMax= 2.83D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 8.49D-01 1.02D+00 E= -2856.96850981861 Delta-E= 0.000000315255 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.96851013387 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 5.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-03-0.994D-02 0.575D+00 0.435D+00 Coeff: -0.445D-03-0.994D-02 0.575D+00 0.435D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.36D-04 DE= 3.15D-07 OVMax= 1.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 1.00D+00 8.54D-01 1.03D+00 4.62D-01 E= -2856.96851058556 Delta-E= -0.000000766950 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96851058556 IErMin= 5 ErrMin= 2.62D-06 ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 5.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02-0.661D-02 0.313D+00 0.248D+00 0.448D+00 Coeff: -0.266D-02-0.661D-02 0.313D+00 0.248D+00 0.448D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=1.45D-05 DE=-7.67D-07 OVMax= 3.59D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.91D-08 CP: 1.00D+00 8.54D-01 1.03D+00 4.59D-01 5.42D-01 E= -2856.96851059505 Delta-E= -0.000000009490 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96851059505 IErMin= 6 ErrMin= 7.53D-07 ErrMax= 7.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02-0.278D-02 0.125D+00 0.101D+00 0.265D+00 0.512D+00 Coeff: -0.154D-02-0.278D-02 0.125D+00 0.101D+00 0.265D+00 0.512D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=5.86D-06 DE=-9.49D-09 OVMax= 1.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.04D-08 CP: 1.00D+00 8.54D-01 1.03D+00 4.61D-01 5.89D-01 CP: 6.95D-01 E= -2856.96851059630 Delta-E= -0.000000001253 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96851059630 IErMin= 7 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-03-0.885D-03 0.394D-01 0.325D-01 0.105D+00 0.290D+00 Coeff-Com: 0.535D+00 Coeff: -0.596D-03-0.885D-03 0.394D-01 0.325D-01 0.105D+00 0.290D+00 Coeff: 0.535D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.24D-06 DE=-1.25D-09 OVMax= 3.33D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.56D-09 CP: 1.00D+00 8.54D-01 1.03D+00 4.61D-01 5.94D-01 CP: 7.50D-01 7.45D-01 E= -2856.96851059630 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96851059630 IErMin= 8 ErrMin= 5.38D-08 ErrMax= 5.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-12 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-04-0.499D-05 0.929D-04 0.364D-03 0.105D-01 0.618D-01 Coeff-Com: 0.264D+00 0.663D+00 Coeff: -0.549D-04-0.499D-05 0.929D-04 0.364D-03 0.105D-01 0.618D-01 Coeff: 0.264D+00 0.663D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=3.60D-07 DE= 7.28D-12 OVMax= 4.58D-07 SCF Done: E(RB3LYP) = -2856.96851060 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0086 KE= 2.832471316356D+03 PE=-2.222123058247D+04 EE= 8.767328705218D+03 Leave Link 502 at Sat Mar 29 10:18:22 2014, MaxMem= 1048576000 cpu: 2926.6 (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 10:18:23 2014, MaxMem= 1048576000 cpu: 6.2 (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 10:18:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:20:13 2014, MaxMem= 1048576000 cpu: 882.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.27494299D+00 2.17103365D-02-2.07729360D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125271 0.000054834 0.000068726 2 6 0.000011299 -0.000109629 -0.000016312 3 6 0.000116736 0.000013259 -0.000022656 4 6 -0.000135325 -0.000160992 -0.000233407 5 6 0.000066019 0.000013054 0.000040477 6 1 -0.000031610 0.000022371 -0.000000454 7 1 -0.000028873 0.000002848 0.000045121 8 1 -0.000000368 0.000005260 0.000015351 9 1 -0.000014535 -0.000028774 0.000064480 10 8 -0.000062215 0.000005247 0.000045848 11 8 -0.000008464 0.000212300 -0.000133681 12 8 -0.000066790 -0.000021186 -0.000040001 13 1 0.000056252 -0.000049793 0.000053183 14 8 0.000098697 0.000135307 0.000149372 15 1 0.000005623 0.000005728 -0.000015087 16 6 -0.000098275 -0.000021225 -0.000146136 17 8 0.000041303 -0.000035726 0.000204026 18 8 0.000043793 0.000001602 0.000008031 19 6 0.000099616 0.000055690 -0.000082160 20 1 0.000000362 0.000002250 0.000015378 21 1 -0.000067594 0.000006394 -0.000010964 22 1 -0.000019132 -0.000018162 0.000030858 23 6 -0.000334728 0.000312201 0.000128374 24 6 0.000142425 0.000094692 0.000235831 25 6 0.000086611 -0.000041134 -0.000074520 26 6 0.000017974 0.000237131 -0.000254334 27 6 0.000049358 -0.000328228 0.000071145 28 1 -0.000004819 -0.000083698 -0.000011849 29 1 -0.000089729 0.000036306 -0.000077650 30 1 -0.000001743 0.000023385 -0.000004272 31 1 0.000064564 0.000093406 -0.000028566 32 1 0.000005630 -0.000004277 0.000019080 33 8 0.000005560 -0.000058727 -0.000149683 34 8 -0.000186136 0.000027881 -0.000166018 35 8 -0.000006572 -0.000224722 0.000123070 36 1 -0.000094163 0.000092104 -0.000062087 37 8 -0.000038936 -0.000159957 0.000199553 38 1 0.000132513 0.000096866 -0.000010631 39 6 0.000547528 -0.000192602 0.000128020 40 8 -0.000203387 -0.000024667 0.000008235 41 8 -0.000153845 0.000041991 -0.000079906 42 6 0.000011898 0.000056046 -0.000003286 43 1 -0.000001997 -0.000016139 -0.000002296 44 1 0.000003113 -0.000006573 0.000013900 45 1 -0.000004035 -0.000009990 -0.000002861 46 6 -0.000146022 0.000073682 -0.000140409 47 6 -0.000254823 0.000038183 0.000028545 48 6 0.000027501 0.000002125 0.000148198 49 6 -0.000201217 -0.000384723 0.000368535 50 6 0.000166769 0.000070802 -0.000098646 51 1 0.000026635 -0.000017503 0.000012546 52 1 -0.000001254 -0.000003547 -0.000011917 53 1 0.000018090 0.000097376 -0.000100488 54 1 -0.000029029 0.000019495 0.000033605 55 1 0.000016165 0.000000954 -0.000004370 56 8 0.000090080 -0.000169757 0.000121801 57 8 0.000146862 0.000064019 -0.000028071 58 8 -0.000013151 0.000045786 -0.000129019 59 1 0.000008290 -0.000017372 0.000011400 60 8 0.000328797 0.000037183 -0.000138980 61 1 -0.000103427 0.000050551 -0.000074480 62 6 -0.000028513 0.000041810 -0.000105360 63 8 0.000061266 0.000042290 0.000018428 64 8 0.000061181 -0.000029313 0.000077064 65 6 0.000000107 -0.000037096 -0.000011465 66 1 0.000006489 0.000009057 -0.000010689 67 1 -0.000006890 0.000008529 -0.000003084 68 1 0.000001637 0.000008930 -0.000002957 69 6 0.000008076 -0.000058937 0.000084125 70 6 -0.000044116 -0.000008796 0.000049959 71 6 0.000001870 -0.000025062 -0.000066357 72 6 0.000004057 -0.000028591 0.000004989 73 6 0.000007827 0.000010807 -0.000023167 74 1 -0.000000621 0.000018147 0.000024487 75 1 -0.000011174 0.000006877 -0.000001235 76 1 0.000010811 0.000017265 0.000001295 77 1 0.000014885 -0.000005928 0.000018292 78 1 0.000017512 -0.000013682 -0.000013351 79 8 0.000018240 0.000021552 -0.000009279 80 8 -0.000018162 0.000027900 -0.000014791 81 1 0.000025623 -0.000023705 0.000001156 82 8 0.000023736 0.000019502 0.000026874 83 1 0.000006602 0.000006191 -0.000008231 84 8 -0.000021277 -0.000026367 -0.000011372 85 1 0.000008417 0.000038456 0.000015570 86 6 -0.000050479 0.000229717 -0.000149675 87 8 -0.000042763 -0.000103857 0.000051264 88 8 0.000041775 -0.000112639 0.000010255 89 1 -0.000004716 0.000007737 0.000009765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547528 RMS 0.000099607 Leave Link 716 at Sat Mar 29 10:20:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302693 RMS 0.000048579 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 = .48579D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 DE= -6.13D-06 DEPred=-6.45D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 2.8541D+00 2.1786D-01 Trust test= 9.50D-01 RLast= 7.26D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 ITU= 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00032 0.00260 0.00321 0.00394 0.00453 Eigenvalues --- 0.00461 0.00500 0.00545 0.00628 0.00669 Eigenvalues --- 0.00744 0.00858 0.00958 0.01115 0.01130 Eigenvalues --- 0.01250 0.01274 0.01298 0.01367 0.01376 Eigenvalues --- 0.01385 0.01433 0.01473 0.01504 0.01518 Eigenvalues --- 0.01526 0.01574 0.01593 0.01651 0.01733 Eigenvalues --- 0.01799 0.01884 0.02104 0.02161 0.02215 Eigenvalues --- 0.02238 0.02448 0.02496 0.02895 0.03035 Eigenvalues --- 0.03112 0.03227 0.03681 0.03738 0.03856 Eigenvalues --- 0.04261 0.04304 0.04346 0.04432 0.04525 Eigenvalues --- 0.04549 0.04621 0.04728 0.04742 0.04797 Eigenvalues --- 0.04875 0.04891 0.04930 0.04957 0.05043 Eigenvalues --- 0.05095 0.05157 0.05243 0.05325 0.05399 Eigenvalues --- 0.05464 0.05525 0.05676 0.05718 0.05851 Eigenvalues --- 0.05892 0.06005 0.06074 0.06201 0.06221 Eigenvalues --- 0.06486 0.06567 0.06673 0.06699 0.06793 Eigenvalues --- 0.06848 0.06926 0.06937 0.07099 0.07138 Eigenvalues --- 0.07241 0.07439 0.07479 0.07663 0.07953 Eigenvalues --- 0.08456 0.08618 0.08732 0.08981 0.09220 Eigenvalues --- 0.09519 0.09719 0.10089 0.10236 0.10246 Eigenvalues --- 0.10405 0.10690 0.10691 0.10712 0.10884 Eigenvalues --- 0.11513 0.11621 0.12339 0.12382 0.13202 Eigenvalues --- 0.13443 0.15417 0.15628 0.15747 0.15895 Eigenvalues --- 0.15923 0.15978 0.15991 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16025 Eigenvalues --- 0.16034 0.16043 0.16061 0.16140 0.16187 Eigenvalues --- 0.16226 0.16330 0.16472 0.16764 0.16844 Eigenvalues --- 0.17209 0.17363 0.17610 0.18185 0.18676 Eigenvalues --- 0.19165 0.19378 0.19639 0.20076 0.20311 Eigenvalues --- 0.20528 0.20904 0.21339 0.21786 0.21825 Eigenvalues --- 0.22002 0.23303 0.23785 0.24112 0.24709 Eigenvalues --- 0.24979 0.25001 0.25008 0.25026 0.25059 Eigenvalues --- 0.25195 0.25293 0.25454 0.25922 0.26203 Eigenvalues --- 0.26243 0.26654 0.26815 0.27140 0.27282 Eigenvalues --- 0.27441 0.27565 0.27744 0.27907 0.28040 Eigenvalues --- 0.28213 0.28465 0.28710 0.29672 0.29862 Eigenvalues --- 0.30306 0.30372 0.30423 0.30515 0.30596 Eigenvalues --- 0.30617 0.30643 0.30710 0.30792 0.30799 Eigenvalues --- 0.30854 0.30866 0.30908 0.31037 0.31119 Eigenvalues --- 0.31158 0.31205 0.31346 0.31605 0.31629 Eigenvalues --- 0.31686 0.31773 0.31793 0.31873 0.31934 Eigenvalues --- 0.31940 0.31949 0.31954 0.32148 0.32996 Eigenvalues --- 0.33283 0.33547 0.34023 0.36746 0.37679 Eigenvalues --- 0.38133 0.39035 0.40016 0.40600 0.40784 Eigenvalues --- 0.40887 0.40982 0.41116 0.41381 0.41532 Eigenvalues --- 0.42232 0.42332 0.42514 0.42930 0.42976 Eigenvalues --- 0.43146 0.43465 0.43779 0.43994 0.44168 Eigenvalues --- 0.44604 0.46538 0.47296 0.49291 0.50194 Eigenvalues --- 0.51650 0.51952 0.52668 0.52879 0.53186 Eigenvalues --- 0.53395 0.53424 0.53454 0.53756 0.54001 Eigenvalues --- 0.54128 0.54157 0.54404 0.54492 0.56090 Eigenvalues --- 0.61605 0.66972 0.87769 0.89945 0.90186 Eigenvalues --- 0.90484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.54106619D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.56D-06 SmlDif= 1.00D-05 RMS Error= 0.1690097538D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.09110 0.28846 -0.23635 -0.08951 -0.05369 Iteration 1 RMS(Cart)= 0.01479827 RMS(Int)= 0.00005554 Iteration 2 RMS(Cart)= 0.00010162 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000302 ITry= 1 IFail=0 DXMaxC= 8.93D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53455 -0.00004 0.00000 -0.00006 -0.00006 2.53448 R2 2.58112 0.00008 -0.00005 0.00006 0.00000 2.58112 R3 2.84845 0.00001 0.00018 0.00030 0.00048 2.84893 R4 2.90650 -0.00003 -0.00005 -0.00016 -0.00021 2.90629 R5 2.07338 -0.00001 0.00001 0.00006 0.00007 2.07345 R6 2.69201 0.00011 -0.00003 0.00014 0.00012 2.69213 R7 2.67523 0.00013 -0.00018 -0.00005 -0.00024 2.67500 R8 2.89890 0.00006 0.00004 0.00024 0.00027 2.89917 R9 2.07828 0.00000 0.00000 0.00004 0.00004 2.07831 R10 2.66390 -0.00005 0.00008 0.00002 0.00009 2.66399 R11 2.83887 0.00005 -0.00013 -0.00003 -0.00016 2.83871 R12 2.07598 0.00001 -0.00003 0.00006 0.00003 2.07601 R13 2.71759 -0.00022 0.00017 -0.00035 -0.00018 2.71742 R14 2.04953 0.00001 -0.00001 0.00004 0.00003 2.04956 R15 2.71712 0.00005 0.00015 0.00024 0.00039 2.71752 R16 1.85068 0.00001 -0.00005 -0.00005 -0.00010 1.85058 R17 1.83324 -0.00001 0.00000 -0.00003 -0.00002 1.83321 R18 2.54578 0.00008 -0.00023 -0.00016 -0.00039 2.54538 R19 2.28765 -0.00003 -0.00003 -0.00003 -0.00006 2.28759 R20 2.72508 0.00002 -0.00008 -0.00003 -0.00011 2.72497 R21 2.06341 0.00001 -0.00005 -0.00002 -0.00007 2.06334 R22 2.06724 0.00005 0.00000 0.00018 0.00018 2.06742 R23 2.05948 -0.00003 -0.00001 -0.00006 -0.00007 2.05940 R24 2.90847 -0.00007 0.00012 -0.00003 0.00009 2.90856 R25 2.06698 -0.00001 -0.00005 -0.00008 -0.00013 2.06686 R26 2.70145 0.00013 -0.00003 0.00041 0.00039 2.70184 R27 2.87436 0.00009 -0.00010 0.00006 -0.00004 2.87432 R28 2.92708 -0.00002 0.00002 0.00002 0.00005 2.92713 R29 2.06787 -0.00002 -0.00004 -0.00001 -0.00005 2.06782 R30 2.66348 0.00010 -0.00026 -0.00004 -0.00030 2.66318 R31 2.68131 -0.00009 0.00038 0.00019 0.00057 2.68188 R32 2.89666 -0.00010 -0.00010 -0.00045 -0.00055 2.89610 R33 2.07645 0.00003 -0.00009 -0.00001 -0.00010 2.07634 R34 2.68316 0.00008 -0.00002 0.00010 0.00008 2.68324 R35 2.95825 0.00009 0.00030 0.00056 0.00085 2.95910 R36 2.06527 0.00001 -0.00005 0.00004 -0.00001 2.06526 R37 2.70823 -0.00022 0.00013 -0.00045 -0.00031 2.70791 R38 2.05496 -0.00007 0.00004 -0.00008 -0.00004 2.05492 R39 2.70167 0.00014 0.00014 0.00038 0.00052 2.70219 R40 1.83620 -0.00011 -0.00016 -0.00042 -0.00058 1.83562 R41 1.84222 -0.00009 0.00017 0.00009 0.00026 1.84248 R42 2.52931 -0.00008 0.00006 -0.00005 0.00002 2.52933 R43 2.29312 0.00002 -0.00005 -0.00001 -0.00007 2.29306 R44 2.72088 -0.00003 0.00002 -0.00008 -0.00006 2.72083 R45 2.05952 0.00001 -0.00002 0.00004 0.00002 2.05954 R46 2.06505 0.00001 -0.00003 0.00003 0.00000 2.06505 R47 2.06509 0.00001 -0.00001 0.00004 0.00003 2.06512 R48 2.90782 0.00004 -0.00034 -0.00053 -0.00087 2.90694 R49 2.07254 0.00001 -0.00003 0.00003 0.00000 2.07254 R50 2.71087 0.00016 -0.00040 -0.00005 -0.00044 2.71043 R51 2.87436 0.00004 0.00008 0.00014 0.00022 2.87458 R52 2.93658 -0.00005 -0.00037 -0.00060 -0.00097 2.93561 R53 2.06544 -0.00001 -0.00002 0.00000 -0.00002 2.06543 R54 2.70483 -0.00012 -0.00019 -0.00060 -0.00078 2.70405 R55 2.65256 0.00014 0.00008 0.00043 0.00051 2.65307 R56 2.90232 -0.00004 -0.00005 -0.00005 -0.00010 2.90222 R57 2.07473 0.00000 -0.00003 0.00001 -0.00002 2.07472 R58 2.67198 0.00011 0.00016 0.00051 0.00067 2.67265 R59 2.95670 0.00019 0.00040 0.00148 0.00188 2.95858 R60 2.06199 0.00002 0.00004 0.00016 0.00019 2.06218 R61 2.69227 -0.00030 0.00004 -0.00071 -0.00067 2.69160 R62 2.06637 -0.00003 -0.00008 -0.00013 -0.00021 2.06616 R63 2.70054 0.00001 -0.00002 0.00003 0.00002 2.70056 R64 1.84110 0.00001 -0.00003 -0.00005 -0.00009 1.84101 R65 1.83338 -0.00003 -0.00009 -0.00019 -0.00028 1.83310 R66 2.53984 0.00005 -0.00008 0.00005 -0.00003 2.53981 R67 2.28722 -0.00010 0.00009 0.00003 0.00012 2.28735 R68 2.72687 -0.00002 0.00000 -0.00006 -0.00006 2.72681 R69 2.06456 0.00001 -0.00002 0.00004 0.00002 2.06458 R70 2.06430 0.00001 -0.00002 0.00003 0.00001 2.06432 R71 2.05914 0.00000 -0.00002 0.00002 0.00000 2.05913 R72 2.92595 -0.00003 0.00005 -0.00014 -0.00009 2.92586 R73 2.07145 0.00000 -0.00001 0.00001 0.00000 2.07145 R74 2.70299 0.00001 0.00001 0.00012 0.00014 2.70313 R75 2.92274 0.00007 -0.00004 0.00019 0.00014 2.92288 R76 2.91632 -0.00003 0.00004 -0.00009 -0.00005 2.91627 R77 2.07159 0.00000 -0.00002 0.00001 -0.00001 2.07158 R78 2.75570 -0.00002 -0.00002 -0.00007 -0.00009 2.75561 R79 2.59372 0.00001 -0.00001 0.00006 0.00005 2.59377 R80 2.90820 0.00002 -0.00005 0.00000 -0.00005 2.90815 R81 2.07652 0.00001 -0.00005 0.00001 -0.00004 2.07648 R82 2.68919 0.00004 -0.00002 0.00008 0.00006 2.68925 R83 2.90079 0.00000 0.00003 -0.00005 -0.00001 2.90078 R84 2.07146 0.00001 -0.00001 0.00006 0.00004 2.07150 R85 2.67323 0.00002 0.00001 0.00005 0.00006 2.67329 R86 2.07113 0.00001 -0.00002 0.00004 0.00002 2.07116 R87 1.84398 0.00000 0.00001 0.00001 0.00002 1.84400 R88 1.83469 -0.00001 0.00001 0.00000 0.00001 1.83470 R89 1.85054 -0.00001 0.00005 0.00005 0.00010 1.85065 R90 2.53044 -0.00009 0.00010 -0.00003 0.00007 2.53051 R91 2.28684 0.00004 -0.00008 -0.00004 -0.00012 2.28672 R92 1.85861 0.00001 0.00000 0.00002 0.00001 1.85862 A1 2.16802 -0.00003 0.00008 0.00000 0.00008 2.16809 A2 2.11462 0.00005 -0.00002 0.00020 0.00017 2.11479 A3 2.00017 -0.00002 -0.00006 -0.00020 -0.00026 1.99991 A4 1.88522 0.00007 -0.00041 -0.00018 -0.00059 1.88464 A5 1.95464 -0.00007 0.00008 -0.00009 -0.00001 1.95463 A6 1.99045 -0.00014 0.00078 0.00010 0.00088 1.99133 A7 1.89254 -0.00003 0.00018 0.00004 0.00022 1.89276 A8 1.84110 0.00001 -0.00022 0.00010 -0.00011 1.84099 A9 1.89430 0.00017 -0.00044 0.00003 -0.00041 1.89389 A10 1.88959 0.00003 -0.00008 0.00004 -0.00004 1.88955 A11 1.86932 0.00002 -0.00014 0.00007 -0.00007 1.86925 A12 1.97631 -0.00006 0.00023 -0.00005 0.00018 1.97648 A13 1.88215 -0.00003 0.00002 -0.00006 -0.00004 1.88211 A14 1.88679 0.00002 -0.00002 0.00004 0.00002 1.88681 A15 1.95663 0.00002 -0.00001 -0.00004 -0.00006 1.95657 A16 1.92778 0.00000 -0.00008 -0.00019 -0.00027 1.92751 A17 1.87387 0.00004 -0.00029 -0.00025 -0.00054 1.87333 A18 1.85387 -0.00007 0.00020 0.00007 0.00027 1.85414 A19 1.91650 -0.00005 0.00013 -0.00029 -0.00017 1.91633 A20 1.96289 0.00007 0.00011 0.00058 0.00070 1.96358 A21 1.92609 0.00001 -0.00009 0.00006 -0.00003 1.92606 A22 2.12301 0.00002 0.00000 0.00010 0.00010 2.12311 A23 2.05828 -0.00002 0.00004 -0.00005 -0.00001 2.05826 A24 2.10130 0.00000 -0.00005 -0.00009 -0.00015 2.10116 A25 2.03652 0.00004 -0.00005 0.00006 0.00001 2.03653 A26 2.11230 0.00005 -0.00025 -0.00037 -0.00062 2.11168 A27 1.86466 0.00000 -0.00028 -0.00028 -0.00056 1.86410 A28 1.87970 0.00002 -0.00013 -0.00004 -0.00017 1.87953 A29 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-2.97792 -0.00004 0.00252 0.00567 0.00820 -2.96973 D138 1.56766 0.00001 -0.00125 -0.00204 -0.00329 1.56436 D139 -0.47987 0.00001 -0.00146 -0.00243 -0.00389 -0.48376 D140 -2.61510 -0.00001 -0.00116 -0.00222 -0.00338 -2.61848 D141 -0.46398 -0.00002 -0.00140 -0.00253 -0.00392 -0.46790 D142 -2.51151 -0.00002 -0.00160 -0.00292 -0.00452 -2.51603 D143 1.63645 -0.00004 -0.00131 -0.00271 -0.00401 1.63244 D144 -2.59013 0.00001 -0.00152 -0.00223 -0.00375 -2.59388 D145 1.64553 0.00001 -0.00173 -0.00261 -0.00434 1.64118 D146 -0.48971 -0.00001 -0.00143 -0.00240 -0.00384 -0.49354 D147 -0.68029 0.00001 0.00215 0.00285 0.00500 -0.67530 D148 -2.77895 -0.00002 0.00214 0.00257 0.00471 -2.77424 D149 1.42647 0.00001 0.00197 0.00258 0.00455 1.43102 D150 -2.44992 0.00001 -0.00061 -0.00041 -0.00103 -2.45095 D151 -0.32286 0.00000 -0.00101 -0.00062 -0.00163 -0.32449 D152 1.68628 -0.00003 -0.00085 -0.00049 -0.00133 1.68495 D153 1.03858 0.00003 -0.00211 -0.00210 -0.00422 1.03437 D154 -3.13957 -0.00003 -0.00192 -0.00290 -0.00483 3.13879 D155 -1.11857 0.00004 -0.00175 -0.00155 -0.00330 -1.12188 D156 3.07713 0.00002 -0.00192 -0.00160 -0.00353 3.07360 D157 -1.10103 -0.00003 -0.00173 -0.00241 -0.00414 -1.10517 D158 0.91997 0.00004 -0.00156 -0.00106 -0.00262 0.91735 D159 -1.10487 0.00001 -0.00221 -0.00231 -0.00452 -1.10939 D160 1.00016 -0.00005 -0.00202 -0.00311 -0.00513 0.99503 D161 3.02116 0.00002 -0.00185 -0.00177 -0.00361 3.01755 D162 1.10993 0.00001 -0.00076 -0.00005 -0.00080 1.10913 D163 -3.06249 0.00001 -0.00020 0.00053 0.00032 -3.06217 D164 -0.99054 -0.00001 -0.00047 -0.00006 -0.00053 -0.99107 D165 -2.53865 -0.00001 0.00477 0.00626 0.01103 -2.52762 D166 -0.46637 0.00002 0.00406 0.00560 0.00966 -0.45671 D167 1.62363 0.00000 0.00476 0.00627 0.01102 1.63465 D168 1.63746 0.00001 0.00500 0.00736 0.01236 1.64982 D169 -2.57345 0.00004 0.00429 0.00671 0.01100 -2.56245 D170 -0.48345 0.00002 0.00498 0.00738 0.01236 -0.47109 D171 -0.41629 -0.00005 0.00424 0.00542 0.00966 -0.40663 D172 1.65599 -0.00002 0.00353 0.00477 0.00829 1.66428 D173 -2.53720 -0.00003 0.00422 0.00544 0.00965 -2.52754 D174 1.59630 0.00006 0.01227 0.01927 0.03153 1.62784 D175 -0.54756 0.00008 0.01235 0.01976 0.03212 -0.51544 D176 -2.63125 0.00009 0.01179 0.01902 0.03081 -2.60044 D177 2.69792 -0.00003 0.00067 0.00088 0.00154 2.69947 D178 -1.50079 -0.00003 0.00055 0.00060 0.00115 -1.49964 D179 0.61772 -0.00002 0.00081 0.00111 0.00192 0.61964 D180 3.11412 -0.00002 -0.00073 -0.00131 -0.00203 3.11209 D181 0.01913 0.00001 -0.00002 -0.00004 -0.00006 0.01907 D182 -1.06646 0.00000 -0.00028 -0.00044 -0.00072 -1.06719 D183 1.03981 0.00000 -0.00031 -0.00046 -0.00076 1.03905 D184 3.12643 0.00000 -0.00025 -0.00039 -0.00063 3.12580 D185 -2.56628 -0.00001 -0.00001 -0.00098 -0.00100 -2.56728 D186 1.59882 -0.00002 -0.00010 -0.00100 -0.00109 1.59772 D187 -0.48872 -0.00001 -0.00014 -0.00102 -0.00116 -0.48988 D188 1.69620 0.00000 0.00008 -0.00087 -0.00079 1.69542 D189 -0.42188 -0.00001 0.00000 -0.00088 -0.00089 -0.42277 D190 -2.50942 0.00000 -0.00005 -0.00090 -0.00095 -2.51037 D191 -0.50830 0.00000 0.00002 -0.00094 -0.00092 -0.50922 D192 -2.62639 -0.00001 -0.00006 -0.00096 -0.00102 -2.62741 D193 1.56926 0.00000 -0.00011 -0.00098 -0.00108 1.56817 D194 -0.68809 0.00001 -0.00002 0.00076 0.00074 -0.68735 D195 -2.74037 0.00001 0.00003 0.00086 0.00088 -2.73949 D196 1.54436 0.00000 0.00012 0.00071 0.00083 1.54519 D197 2.46346 0.00003 -0.00127 -0.00142 -0.00269 2.46077 D198 -0.70466 -0.00006 -0.00096 -0.00211 -0.00308 -0.70774 D199 -1.74873 0.00003 -0.00124 -0.00148 -0.00272 -1.75145 D200 1.36632 -0.00006 -0.00093 -0.00217 -0.00311 1.36322 D201 0.22972 0.00003 -0.00140 -0.00145 -0.00285 0.22687 D202 -2.93841 -0.00006 -0.00109 -0.00215 -0.00324 -2.94165 D203 1.60682 0.00000 0.00058 0.00031 0.00089 1.60771 D204 -0.48934 0.00000 0.00064 0.00040 0.00104 -0.48830 D205 -2.56234 0.00000 0.00061 0.00034 0.00095 -2.56139 D206 -0.45726 -0.00001 0.00058 0.00022 0.00079 -0.45647 D207 -2.55342 0.00000 0.00063 0.00031 0.00094 -2.55248 D208 1.65676 -0.00001 0.00061 0.00024 0.00086 1.65762 D209 -2.56220 0.00000 0.00068 0.00038 0.00107 -2.56114 D210 1.62482 0.00000 0.00074 0.00047 0.00122 1.62604 D211 -0.44818 0.00000 0.00072 0.00041 0.00113 -0.44705 D212 1.17289 0.00000 -0.00032 -0.00041 -0.00073 1.17216 D213 -0.91536 -0.00001 -0.00036 -0.00060 -0.00096 -0.91632 D214 -2.95293 0.00000 -0.00040 -0.00049 -0.00089 -2.95382 D215 0.57514 0.00002 -0.00052 0.00095 0.00043 0.57558 D216 2.70849 0.00003 -0.00044 0.00110 0.00066 2.70915 D217 -1.54018 0.00002 -0.00047 0.00097 0.00050 -1.53968 D218 -0.60672 0.00001 -0.00064 -0.00043 -0.00107 -0.60779 D219 1.42602 0.00000 -0.00070 -0.00063 -0.00133 1.42469 D220 -2.84853 -0.00001 -0.00078 -0.00073 -0.00151 -2.85004 D221 1.48167 0.00001 -0.00062 -0.00041 -0.00103 1.48064 D222 -2.76878 0.00000 -0.00068 -0.00061 -0.00129 -2.77007 D223 -0.76014 0.00000 -0.00076 -0.00071 -0.00147 -0.76161 D224 -2.68920 0.00001 -0.00075 -0.00050 -0.00125 -2.69045 D225 -0.65646 0.00000 -0.00082 -0.00070 -0.00152 -0.65797 D226 1.35218 0.00000 -0.00090 -0.00080 -0.00169 1.35049 D227 -2.96461 0.00000 0.00213 0.00251 0.00464 -2.95997 D228 -0.83865 0.00000 0.00220 0.00250 0.00470 -0.83395 D229 1.26429 0.00000 0.00204 0.00236 0.00441 1.26869 D230 -1.01906 0.00001 0.00027 0.00100 0.00128 -1.01778 D231 1.06865 0.00000 0.00030 0.00075 0.00104 1.06970 D232 -3.13120 -0.00001 0.00017 0.00052 0.00069 -3.13051 D233 -3.04850 0.00002 0.00018 0.00109 0.00127 -3.04723 D234 -0.96079 0.00000 0.00020 0.00083 0.00104 -0.95975 D235 1.12254 -0.00001 0.00007 0.00061 0.00068 1.12322 D236 1.19344 0.00001 0.00016 0.00106 0.00122 1.19466 D237 -3.00203 0.00000 0.00018 0.00080 0.00098 -3.00105 D238 -0.91870 -0.00001 0.00005 0.00057 0.00063 -0.91807 D239 1.10611 -0.00002 -0.00023 -0.00060 -0.00082 1.10529 D240 -1.10319 -0.00002 -0.00017 -0.00059 -0.00076 -1.10394 D241 3.12562 -0.00002 -0.00016 -0.00060 -0.00076 3.12485 D242 -0.01448 -0.00005 -0.00027 -0.00083 -0.00110 -0.01557 D243 -3.12981 0.00004 -0.00057 -0.00014 -0.00071 -3.13052 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.089341 0.001800 NO RMS Displacement 0.014811 0.001200 NO Predicted change in Energy=-6.357860D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:20:14 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.480162 -0.148296 0.973726 2 6 0 -5.958958 -0.025998 -0.846656 3 6 0 -6.694565 1.241964 -1.311874 4 6 0 -8.198223 1.034576 -1.088947 5 6 0 -8.451597 0.456491 0.274196 6 1 0 -6.524283 1.335835 -2.394345 7 1 0 -8.680083 2.018392 -1.171330 8 1 0 -9.427611 0.551301 0.737572 9 1 0 -6.328221 -0.869835 -1.442881 10 8 0 -6.198448 -0.307198 0.529242 11 8 0 -4.560259 0.005460 -1.062120 12 8 0 -6.303469 2.400851 -0.610916 13 1 0 -5.445440 2.684078 -0.988499 14 8 0 -8.645647 0.168389 -2.146002 15 1 0 -9.494352 -0.214662 -1.873871 16 6 0 -7.732797 -0.678372 2.362257 17 8 0 -7.030391 -1.738799 2.805449 18 8 0 -8.549613 -0.152157 3.084284 19 6 0 -6.393969 -2.690428 1.928685 20 1 0 -6.385505 -3.626452 2.490800 21 1 0 -6.969390 -2.828953 1.008570 22 1 0 -5.376087 -2.389367 1.681864 23 6 0 -2.375375 -0.436287 -0.210310 24 6 0 -0.957537 1.361539 -0.803415 25 6 0 -1.836380 2.189858 0.166551 26 6 0 -3.318140 1.916562 -0.113471 27 6 0 -3.657690 0.391355 -0.011197 28 1 0 -1.820623 -0.457399 0.732057 29 1 0 -1.632790 3.254527 -0.013148 30 1 0 -3.915592 2.467266 0.617404 31 1 0 -4.093031 0.163152 0.958789 32 1 0 -0.757157 1.920579 -1.722485 33 8 0 -1.576322 0.169248 -1.229635 34 8 0 0.265780 1.121491 -0.125203 35 8 0 -1.607843 1.856169 1.527641 36 1 0 -0.645451 1.771947 1.628946 37 8 0 -3.642576 2.433167 -1.410101 38 1 0 -3.742828 1.656980 -1.991571 39 6 0 -2.692786 -1.886617 -0.540929 40 8 0 -2.096700 -2.327881 -1.655135 41 8 0 -3.397012 -2.567601 0.175134 42 6 0 -2.352261 -3.707288 -1.979094 43 1 0 -1.802919 -3.894004 -2.901679 44 1 0 -1.996671 -4.359007 -1.177233 45 1 0 -3.422644 -3.870908 -2.126567 46 6 0 2.640348 1.019183 -0.464889 47 6 0 3.528432 -0.988036 0.417888 48 6 0 2.654911 -1.675359 -0.667368 49 6 0 1.238305 -1.083138 -0.633461 50 6 0 1.273256 0.460113 -0.894805 51 1 0 3.353408 0.827426 -1.275822 52 1 0 2.588755 -2.740816 -0.410868 53 1 0 0.625833 -1.564207 -1.397852 54 1 0 1.122123 0.666529 -1.957818 55 1 0 3.461860 -1.522516 1.368939 56 8 0 3.074890 0.335360 0.718650 57 8 0 4.854305 -0.953157 -0.042450 58 8 0 3.177499 -1.501062 -1.969972 59 1 0 4.042918 -1.948204 -1.984925 60 8 0 0.643055 -1.400371 0.621036 61 1 0 0.813292 -0.656913 1.220418 62 6 0 2.603735 2.526667 -0.264676 63 8 0 3.227863 2.925162 0.856944 64 8 0 2.102505 3.272804 -1.075320 65 6 0 3.252426 4.352031 1.070460 66 1 0 3.783584 4.848858 0.255198 67 1 0 2.234186 4.743627 1.126597 68 1 0 3.773478 4.493378 2.016958 69 6 0 7.130693 -1.749400 0.162488 70 6 0 7.525182 0.534583 -0.524107 71 6 0 6.773186 1.152374 0.673550 72 6 0 6.292782 0.071048 1.657543 73 6 0 5.888203 -1.207589 0.910742 74 1 0 7.642295 -2.457874 0.824235 75 1 0 5.902222 1.701267 0.289422 76 1 0 7.148695 -0.183188 2.293477 77 1 0 5.538948 -1.960221 1.626842 78 1 0 6.827992 0.341829 -1.347814 79 8 0 8.105033 -0.741292 -0.121265 80 8 0 8.535685 1.333592 -0.997811 81 1 0 8.899913 1.810384 -0.228265 82 8 0 7.668083 2.050417 1.319977 83 1 0 7.257405 2.309583 2.160686 84 8 0 5.300308 0.576372 2.529818 85 1 0 4.521736 0.829894 1.992586 86 6 0 6.774357 -2.523647 -1.128218 87 8 0 7.623393 -2.289689 -2.136956 88 8 0 5.841346 -3.288926 -1.218415 89 1 0 8.286985 -1.645032 -1.803165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342063 0.0223939 0.0212043 Leave Link 202 at Sat Mar 29 10:20:14 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 7763.8433314892 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 10:20:14 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= 707 713 725 735 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:20:18 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:20:18 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000875 -0.001909 0.001887 Rot= 1.000000 0.000088 0.000035 -0.000055 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= -2856.86069609784 Leave Link 401 at Sat Mar 29 10:20:24 2014, MaxMem= 1048576000 cpu: 52.5 (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= -2856.96761290992 DIIS: error= 3.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96761290992 IErMin= 1 ErrMin= 3.63D-04 ErrMax= 3.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-04 BMatP= 5.06D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.361 Goal= None Shift= 0.000 RMSDP=5.01D-05 MaxDP=5.56D-03 OVMax= 4.17D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.01D-05 CP: 1.00D+00 E= -2856.96848629276 Delta-E= -0.000873382840 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96848629276 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 5.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 5.06D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-01 0.105D+01 Coeff: -0.523D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.79D-06 MaxDP=6.16D-04 DE=-8.73D-04 OVMax= 1.07D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96849681428 Delta-E= -0.000010521522 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96849681428 IErMin= 1 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.79D-06 MaxDP=6.16D-04 DE=-1.05D-05 OVMax= 2.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 E= -2856.96845989933 Delta-E= 0.000036914947 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96849681428 IErMin= 1 ErrMin= 1.11D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-05 BMatP= 2.70D-05 IDIUse=3 WtCom= 3.89D-01 WtEn= 6.11D-01 Coeff-Com: 0.636D+00 0.364D+00 Coeff-En: 0.708D+00 0.292D+00 Coeff: 0.680D+00 0.320D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.62D-06 MaxDP=1.03D-03 DE= 3.69D-05 OVMax= 1.43D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.39D-06 CP: 1.00D+00 8.32D-01 E= -2856.96851806063 Delta-E= -0.000058161304 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96851806063 IErMin= 3 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-07 BMatP= 2.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D+00 0.659D-01 0.765D+00 Coeff: 0.169D+00 0.659D-01 0.765D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=1.80D-04 DE=-5.82D-05 OVMax= 2.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 8.21D-01 1.04D+00 E= -2856.96851789424 Delta-E= 0.000000166390 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.96851806063 IErMin= 3 ErrMin= 1.31D-05 ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 8.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-02-0.209D-01 0.555D+00 0.464D+00 Coeff: 0.177D-02-0.209D-01 0.555D+00 0.464D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.34D-04 DE= 1.66D-07 OVMax= 1.93D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.04D-07 CP: 1.00D+00 8.26D-01 1.06D+00 4.94D-01 E= -2856.96851872242 Delta-E= -0.000000828175 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96851872242 IErMin= 5 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 8.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02-0.128D-01 0.295D+00 0.260D+00 0.460D+00 Coeff: -0.243D-02-0.128D-01 0.295D+00 0.260D+00 0.460D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.37D-05 DE=-8.28D-07 OVMax= 3.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.30D-08 CP: 1.00D+00 8.27D-01 1.06D+00 4.93D-01 5.39D-01 E= -2856.96851873474 Delta-E= -0.000000012316 Rises=F Damp=F DIIS: error= 6.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96851873474 IErMin= 6 ErrMin= 6.73D-07 ErrMax= 6.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02-0.545D-02 0.122D+00 0.110D+00 0.266D+00 0.509D+00 Coeff: -0.156D-02-0.545D-02 0.122D+00 0.110D+00 0.266D+00 0.509D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=5.45D-06 DE=-1.23D-08 OVMax= 1.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 8.27D-01 1.05D+00 4.93D-01 5.76D-01 CP: 6.87D-01 E= -2856.96851873604 Delta-E= -0.000000001308 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96851873604 IErMin= 7 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-03-0.189D-02 0.422D-01 0.384D-01 0.111D+00 0.302D+00 Coeff-Com: 0.510D+00 Coeff: -0.666D-03-0.189D-02 0.422D-01 0.384D-01 0.111D+00 0.302D+00 Coeff: 0.510D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.31D-06 DE=-1.31D-09 OVMax= 3.55D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 8.27D-01 1.05D+00 4.93D-01 5.80D-01 CP: 7.43D-01 7.29D-01 E= -2856.96851873568 Delta-E= 0.000000000362 Rises=F Damp=F DIIS: error= 6.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96851873604 IErMin= 8 ErrMin= 6.89D-08 ErrMax= 6.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-04-0.116D-03 0.250D-02 0.251D-02 0.151D-01 0.749D-01 Coeff-Com: 0.265D+00 0.640D+00 Coeff: -0.951D-04-0.116D-03 0.250D-02 0.251D-02 0.151D-01 0.749D-01 Coeff: 0.265D+00 0.640D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=4.10D-07 DE= 3.62D-10 OVMax= 6.47D-07 SCF Done: E(RB3LYP) = -2856.96851874 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0086 KE= 2.832471822746D+03 PE=-2.221998264191D+04 EE= 8.766698968935D+03 Leave Link 502 at Sat Mar 29 10:26:21 2014, MaxMem= 1048576000 cpu: 2847.0 (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 10:26:22 2014, MaxMem= 1048576000 cpu: 6.1 (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 10:26:22 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 10:28:12 2014, MaxMem= 1048576000 cpu: 873.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.23216224D+00 5.94939952D-02-2.22517017D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115962 -0.000048122 0.000143655 2 6 -0.000070511 -0.000201103 0.000007563 3 6 0.000071392 0.000012229 -0.000091727 4 6 -0.000036031 -0.000074643 -0.000258559 5 6 0.000013695 0.000041137 0.000086458 6 1 -0.000042978 0.000028936 0.000025199 7 1 -0.000059032 -0.000016441 0.000051048 8 1 0.000009709 0.000011432 0.000021745 9 1 0.000006415 -0.000036699 0.000100057 10 8 -0.000123917 0.000047419 0.000018098 11 8 0.000121435 0.000292991 -0.000087653 12 8 -0.000033467 -0.000002465 -0.000085852 13 1 0.000059762 -0.000050644 0.000081358 14 8 0.000102902 0.000096627 0.000175947 15 1 -0.000009260 -0.000004807 -0.000033520 16 6 -0.000083073 0.000125448 -0.000226869 17 8 0.000107842 -0.000082073 0.000232882 18 8 -0.000031996 -0.000002639 0.000005889 19 6 0.000017300 0.000025712 -0.000125660 20 1 0.000016609 -0.000019046 0.000005396 21 1 -0.000010880 -0.000004672 0.000015325 22 1 -0.000003588 -0.000034039 0.000029140 23 6 -0.000256841 0.000365141 0.000017545 24 6 0.000068412 0.000220680 0.000149453 25 6 0.000263759 -0.000051110 -0.000053042 26 6 -0.000022640 0.000016455 -0.000197164 27 6 0.000044488 -0.000233923 -0.000010314 28 1 -0.000049790 -0.000031389 0.000069616 29 1 -0.000119428 0.000070084 -0.000092591 30 1 -0.000014211 0.000047991 -0.000032901 31 1 0.000123083 0.000087765 -0.000010419 32 1 0.000012455 -0.000013259 0.000028750 33 8 -0.000018992 -0.000160147 -0.000023512 34 8 -0.000320383 -0.000045168 -0.000096437 35 8 -0.000155774 -0.000276817 0.000108621 36 1 0.000123979 0.000098729 -0.000049355 37 8 -0.000083978 -0.000252458 0.000160349 38 1 0.000117426 0.000216964 -0.000012897 39 6 0.000435181 -0.000264449 -0.000107092 40 8 -0.000152332 0.000029610 0.000062922 41 8 -0.000122426 0.000052017 0.000039849 42 6 0.000002304 0.000033518 -0.000014842 43 1 0.000001662 -0.000005470 0.000006210 44 1 -0.000000627 -0.000007931 0.000009872 45 1 0.000000411 -0.000003722 0.000007939 46 6 -0.000210851 0.000120036 0.000020546 47 6 -0.000248780 0.000078238 0.000112417 48 6 -0.000016363 -0.000045506 -0.000052129 49 6 -0.000120078 -0.000074925 0.000248781 50 6 0.000280782 -0.000182477 -0.000116135 51 1 0.000025759 -0.000001225 -0.000028397 52 1 -0.000005628 0.000004468 -0.000005556 53 1 -0.000052832 0.000120435 -0.000109576 54 1 -0.000040621 -0.000003607 0.000031825 55 1 0.000011672 0.000000465 -0.000022596 56 8 0.000123420 -0.000072822 0.000118592 57 8 0.000197320 0.000020193 -0.000025923 58 8 0.000016575 -0.000001827 -0.000034942 59 1 -0.000013026 -0.000011672 -0.000005749 60 8 0.000248247 -0.000061326 0.000018624 61 1 -0.000128369 0.000104730 -0.000104888 62 6 0.000156210 0.000019700 -0.000184792 63 8 0.000026503 0.000011793 0.000053063 64 8 -0.000004418 -0.000042453 0.000101438 65 6 -0.000001210 -0.000017250 -0.000022084 66 1 0.000004923 0.000005097 -0.000004588 67 1 -0.000001496 0.000005355 0.000004627 68 1 -0.000001849 0.000008809 -0.000003721 69 6 0.000060840 -0.000089390 0.000067285 70 6 -0.000018227 0.000007125 0.000086162 71 6 -0.000038094 -0.000014232 -0.000062429 72 6 0.000019048 -0.000008461 0.000013538 73 6 -0.000020868 -0.000013925 -0.000063935 74 1 -0.000015024 0.000002536 0.000004097 75 1 -0.000002977 0.000004279 0.000002417 76 1 0.000008461 0.000023682 -0.000006336 77 1 -0.000002562 0.000020059 0.000030721 78 1 0.000007931 0.000007325 -0.000010584 79 8 -0.000025977 0.000026638 -0.000033756 80 8 -0.000018774 0.000050047 -0.000038656 81 1 0.000013422 -0.000028260 -0.000005937 82 8 0.000048026 0.000009607 0.000036518 83 1 -0.000005625 0.000014506 -0.000010807 84 8 -0.000079382 -0.000029816 -0.000046053 85 1 0.000051308 0.000015226 0.000009886 86 6 -0.000018069 0.000194690 -0.000116690 87 8 -0.000050908 -0.000018263 0.000023056 88 8 -0.000007754 -0.000079934 0.000058250 89 1 0.000067215 -0.000075312 0.000023938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435181 RMS 0.000099000 Leave Link 716 at Sat Mar 29 10:28:12 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252855 RMS 0.000055294 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 = .55294D-04 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 22 23 24 25 26 27 28 29 DE= -8.14D-06 DEPred=-6.36D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 2.8541D+00 2.4128D-01 Trust test= 1.28D+00 RLast= 8.04D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 ITU= -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00006 0.00264 0.00325 0.00398 0.00454 Eigenvalues --- 0.00468 0.00502 0.00564 0.00620 0.00666 Eigenvalues --- 0.00743 0.00918 0.00944 0.01099 0.01144 Eigenvalues --- 0.01157 0.01273 0.01296 0.01351 0.01376 Eigenvalues --- 0.01384 0.01411 0.01472 0.01495 0.01517 Eigenvalues --- 0.01545 0.01590 0.01612 0.01690 0.01723 Eigenvalues --- 0.01872 0.01920 0.02108 0.02164 0.02218 Eigenvalues --- 0.02259 0.02449 0.02568 0.02970 0.03087 Eigenvalues --- 0.03179 0.03335 0.03723 0.03775 0.03839 Eigenvalues --- 0.04223 0.04336 0.04373 0.04454 0.04548 Eigenvalues --- 0.04622 0.04663 0.04746 0.04775 0.04801 Eigenvalues --- 0.04884 0.04894 0.04920 0.04992 0.05052 Eigenvalues --- 0.05076 0.05126 0.05234 0.05339 0.05354 Eigenvalues --- 0.05475 0.05645 0.05674 0.05753 0.05897 Eigenvalues --- 0.05929 0.05997 0.06071 0.06130 0.06254 Eigenvalues --- 0.06495 0.06582 0.06665 0.06712 0.06784 Eigenvalues --- 0.06883 0.06934 0.07041 0.07123 0.07141 Eigenvalues --- 0.07222 0.07450 0.07515 0.07684 0.08085 Eigenvalues --- 0.08539 0.08661 0.08768 0.09104 0.09227 Eigenvalues --- 0.09544 0.09726 0.10083 0.10236 0.10248 Eigenvalues --- 0.10434 0.10690 0.10691 0.10744 0.10910 Eigenvalues --- 0.11520 0.11640 0.12386 0.12481 0.13265 Eigenvalues --- 0.13521 0.15396 0.15629 0.15737 0.15870 Eigenvalues --- 0.15938 0.15976 0.15989 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16018 0.16024 Eigenvalues --- 0.16042 0.16053 0.16063 0.16145 0.16237 Eigenvalues --- 0.16259 0.16361 0.16447 0.16796 0.16929 Eigenvalues --- 0.17271 0.17460 0.17697 0.18042 0.18705 Eigenvalues --- 0.19198 0.19391 0.19631 0.20203 0.20333 Eigenvalues --- 0.20562 0.20933 0.21566 0.21767 0.21991 Eigenvalues --- 0.22146 0.23311 0.23780 0.24105 0.24803 Eigenvalues --- 0.24969 0.24990 0.25009 0.25013 0.25055 Eigenvalues --- 0.25141 0.25386 0.25508 0.26010 0.26241 Eigenvalues --- 0.26434 0.26739 0.27044 0.27253 0.27324 Eigenvalues --- 0.27440 0.27631 0.27791 0.27973 0.28153 Eigenvalues --- 0.28448 0.28509 0.28835 0.29420 0.30232 Eigenvalues --- 0.30373 0.30429 0.30475 0.30594 0.30603 Eigenvalues --- 0.30645 0.30708 0.30744 0.30790 0.30803 Eigenvalues --- 0.30846 0.30876 0.30910 0.31110 0.31158 Eigenvalues --- 0.31196 0.31348 0.31562 0.31604 0.31641 Eigenvalues --- 0.31689 0.31791 0.31826 0.31894 0.31935 Eigenvalues --- 0.31940 0.31953 0.32049 0.32530 0.33237 Eigenvalues --- 0.33524 0.33856 0.36265 0.36732 0.37673 Eigenvalues --- 0.38800 0.39199 0.40009 0.40508 0.40800 Eigenvalues --- 0.40918 0.40979 0.41128 0.41465 0.41769 Eigenvalues --- 0.42225 0.42287 0.42584 0.42789 0.42968 Eigenvalues --- 0.43287 0.43547 0.43883 0.44176 0.44306 Eigenvalues --- 0.44759 0.46573 0.47253 0.49152 0.50484 Eigenvalues --- 0.51704 0.51960 0.52675 0.52712 0.53189 Eigenvalues --- 0.53415 0.53424 0.53458 0.53772 0.53924 Eigenvalues --- 0.54028 0.54136 0.54468 0.54892 0.60290 Eigenvalues --- 0.64643 0.74354 0.88193 0.89974 0.90178 Eigenvalues --- 0.90980 Eigenvalue 1 is 6.24D-05 Eigenvector: D175 D174 D176 D170 D98 1 -0.40765 -0.40167 -0.39323 -0.14620 -0.14551 D168 D99 D97 D167 D165 1 -0.14423 -0.14412 -0.14217 -0.13632 -0.13436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.34369464D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.02D-05 SmlDif= 1.00D-05 RMS Error= 0.3755952448D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.46803 0.41595 -0.14982 -0.66459 -0.06957 Iteration 1 RMS(Cart)= 0.04766381 RMS(Int)= 0.00055727 Iteration 2 RMS(Cart)= 0.00096619 RMS(Int)= 0.00002200 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002199 ITry= 1 IFail=0 DXMaxC= 2.77D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53448 -0.00002 -0.00007 -0.00006 -0.00013 2.53435 R2 2.58112 0.00007 -0.00012 0.00012 0.00000 2.58112 R3 2.84893 -0.00008 0.00085 0.00042 0.00127 2.85020 R4 2.90629 0.00000 -0.00030 -0.00020 -0.00049 2.90580 R5 2.07345 -0.00003 0.00015 -0.00001 0.00014 2.07359 R6 2.69213 0.00010 0.00007 0.00024 0.00031 2.69244 R7 2.67500 0.00024 -0.00055 0.00012 -0.00043 2.67457 R8 2.89917 0.00004 0.00042 0.00033 0.00075 2.89992 R9 2.07831 -0.00003 0.00009 -0.00005 0.00004 2.07835 R10 2.66399 -0.00004 0.00027 0.00008 0.00035 2.66434 R11 2.83871 0.00009 -0.00042 -0.00001 -0.00043 2.83828 R12 2.07601 0.00001 0.00000 0.00003 0.00003 2.07604 R13 2.71742 -0.00019 0.00017 -0.00048 -0.00031 2.71711 R14 2.04956 0.00000 0.00004 0.00002 0.00005 2.04961 R15 2.71752 -0.00001 0.00074 0.00056 0.00129 2.71881 R16 1.85058 0.00001 -0.00020 -0.00016 -0.00036 1.85022 R17 1.83321 0.00000 -0.00002 -0.00003 -0.00005 1.83316 R18 2.54538 0.00021 -0.00079 -0.00026 -0.00105 2.54433 R19 2.28759 0.00002 -0.00008 -0.00004 -0.00012 2.28748 R20 2.72497 0.00009 -0.00022 -0.00001 -0.00024 2.72473 R21 2.06334 0.00002 -0.00015 -0.00004 -0.00019 2.06315 R22 2.06742 0.00000 0.00022 0.00019 0.00041 2.06784 R23 2.05940 -0.00002 -0.00004 -0.00015 -0.00019 2.05922 R24 2.90856 -0.00014 0.00024 -0.00027 -0.00002 2.90854 R25 2.06686 0.00003 -0.00020 -0.00009 -0.00029 2.06657 R26 2.70184 -0.00001 0.00039 0.00024 0.00062 2.70246 R27 2.87432 0.00012 -0.00030 0.00030 0.00000 2.87432 R28 2.92713 -0.00014 0.00008 -0.00018 -0.00011 2.92703 R29 2.06782 -0.00003 -0.00006 -0.00017 -0.00023 2.06759 R30 2.66318 0.00009 -0.00083 -0.00027 -0.00110 2.66208 R31 2.68188 -0.00013 0.00128 0.00080 0.00208 2.68396 R32 2.89610 0.00002 -0.00075 -0.00048 -0.00122 2.89488 R33 2.07634 0.00006 -0.00022 -0.00001 -0.00023 2.07611 R34 2.68324 0.00010 0.00004 0.00026 0.00030 2.68354 R35 2.95910 -0.00003 0.00145 0.00064 0.00209 2.96120 R36 2.06526 0.00001 -0.00006 0.00003 -0.00002 2.06523 R37 2.70791 -0.00016 -0.00004 -0.00060 -0.00064 2.70728 R38 2.05492 -0.00008 0.00002 -0.00016 -0.00014 2.05478 R39 2.70219 0.00016 0.00070 0.00111 0.00181 2.70400 R40 1.83562 0.00011 -0.00094 -0.00053 -0.00146 1.83415 R41 1.84248 -0.00018 0.00062 0.00014 0.00076 1.84325 R42 2.52933 -0.00013 0.00021 -0.00027 -0.00006 2.52927 R43 2.29306 0.00006 -0.00013 -0.00003 -0.00016 2.29290 R44 2.72083 -0.00002 -0.00004 -0.00007 -0.00010 2.72073 R45 2.05954 0.00000 0.00002 0.00002 0.00004 2.05959 R46 2.06505 0.00001 -0.00003 0.00002 -0.00002 2.06503 R47 2.06512 0.00000 0.00004 0.00003 0.00007 2.06518 R48 2.90694 0.00011 -0.00147 -0.00107 -0.00256 2.90438 R49 2.07254 0.00004 -0.00006 0.00012 0.00006 2.07260 R50 2.71043 0.00010 -0.00120 -0.00058 -0.00176 2.70867 R51 2.87458 -0.00002 0.00034 0.00020 0.00054 2.87512 R52 2.93561 0.00005 -0.00158 -0.00111 -0.00268 2.93293 R53 2.06543 -0.00002 -0.00001 -0.00010 -0.00011 2.06532 R54 2.70405 -0.00008 -0.00110 -0.00102 -0.00211 2.70194 R55 2.65307 0.00018 0.00068 0.00096 0.00164 2.65471 R56 2.90222 -0.00002 -0.00012 -0.00026 -0.00037 2.90185 R57 2.07472 -0.00001 -0.00002 -0.00006 -0.00009 2.07463 R58 2.67265 0.00004 0.00101 0.00079 0.00180 2.67444 R59 2.95858 -0.00007 0.00269 0.00196 0.00462 2.96320 R60 2.06218 0.00005 0.00027 0.00036 0.00063 2.06281 R61 2.69160 -0.00014 -0.00060 -0.00071 -0.00131 2.69029 R62 2.06616 -0.00003 -0.00032 -0.00031 -0.00063 2.06553 R63 2.70056 -0.00004 0.00002 -0.00004 -0.00002 2.70054 R64 1.84101 -0.00001 -0.00015 -0.00018 -0.00033 1.84068 R65 1.83310 -0.00001 -0.00047 -0.00040 -0.00087 1.83223 R66 2.53981 0.00006 -0.00015 0.00002 -0.00013 2.53968 R67 2.28735 -0.00009 0.00031 0.00007 0.00039 2.28773 R68 2.72681 0.00000 -0.00007 -0.00007 -0.00014 2.72667 R69 2.06458 0.00000 0.00000 0.00003 0.00003 2.06461 R70 2.06432 0.00000 0.00001 0.00002 0.00003 2.06435 R71 2.05913 0.00000 -0.00001 0.00000 -0.00002 2.05912 R72 2.92586 -0.00001 0.00002 -0.00013 -0.00011 2.92575 R73 2.07145 -0.00001 0.00002 0.00000 0.00001 2.07147 R74 2.70313 0.00003 0.00021 0.00016 0.00037 2.70350 R75 2.92288 0.00000 0.00006 0.00008 0.00014 2.92302 R76 2.91627 -0.00003 0.00001 -0.00014 -0.00012 2.91615 R77 2.07158 0.00000 -0.00002 -0.00001 -0.00002 2.07155 R78 2.75561 0.00004 -0.00008 -0.00008 -0.00016 2.75545 R79 2.59377 0.00002 0.00007 0.00009 0.00016 2.59392 R80 2.90815 0.00000 -0.00014 -0.00013 -0.00026 2.90789 R81 2.07648 0.00000 -0.00009 -0.00006 -0.00015 2.07633 R82 2.68925 0.00005 -0.00001 0.00018 0.00017 2.68942 R83 2.90078 -0.00001 0.00002 0.00004 0.00006 2.90084 R84 2.07150 0.00000 0.00006 0.00004 0.00010 2.07160 R85 2.67329 -0.00001 0.00008 0.00003 0.00012 2.67341 R86 2.07116 0.00001 0.00002 0.00006 0.00007 2.07123 R87 1.84400 -0.00001 0.00004 0.00002 0.00006 1.84406 R88 1.83470 0.00000 0.00003 0.00002 0.00005 1.83475 R89 1.85065 -0.00004 0.00020 0.00007 0.00027 1.85092 R90 2.53051 -0.00004 0.00028 0.00012 0.00040 2.53091 R91 2.28672 0.00005 -0.00026 -0.00015 -0.00041 2.28631 R92 1.85862 0.00001 0.00002 0.00000 0.00003 1.85865 A1 2.16809 -0.00005 0.00023 -0.00008 0.00014 2.16823 A2 2.11479 0.00003 0.00017 0.00014 0.00031 2.11510 A3 1.99991 0.00002 -0.00041 -0.00006 -0.00047 1.99945 A4 1.88464 0.00009 -0.00145 -0.00034 -0.00179 1.88284 A5 1.95463 -0.00006 0.00022 -0.00023 -0.00002 1.95461 A6 1.99133 -0.00021 0.00249 0.00056 0.00305 1.99438 A7 1.89276 -0.00007 0.00048 0.00018 0.00066 1.89342 A8 1.84099 0.00001 -0.00060 -0.00013 -0.00072 1.84027 A9 1.89389 0.00023 -0.00124 -0.00005 -0.00129 1.89260 A10 1.88955 0.00001 -0.00013 -0.00024 -0.00037 1.88919 A11 1.86925 0.00003 -0.00038 0.00019 -0.00019 1.86906 A12 1.97648 -0.00007 0.00067 -0.00007 0.00061 1.97709 A13 1.88211 -0.00003 0.00000 -0.00003 -0.00003 1.88207 A14 1.88681 0.00005 0.00000 0.00021 0.00021 1.88703 A15 1.95657 0.00001 -0.00019 -0.00007 -0.00026 1.95631 A16 1.92751 0.00003 -0.00036 -0.00039 -0.00075 1.92675 A17 1.87333 0.00005 -0.00113 -0.00005 -0.00117 1.87216 A18 1.85414 -0.00008 0.00071 -0.00013 0.00058 1.85472 A19 1.91633 -0.00006 0.00007 -0.00040 -0.00033 1.91600 A20 1.96358 0.00003 0.00094 0.00084 0.00178 1.96536 A21 1.92606 0.00002 -0.00032 0.00009 -0.00023 1.92583 A22 2.12311 0.00000 0.00011 0.00006 0.00016 2.12327 A23 2.05826 -0.00002 0.00006 -0.00007 -0.00001 2.05825 A24 2.10116 0.00002 -0.00026 -0.00005 -0.00031 2.10085 A25 2.03653 0.00006 -0.00001 0.00016 0.00014 2.03667 A26 2.11168 0.00025 -0.00099 -0.00054 -0.00153 2.11015 A27 1.86410 0.00003 -0.00102 -0.00078 -0.00180 1.86230 A28 1.87953 0.00006 -0.00042 0.00002 -0.00040 1.87912 A29 2.08572 0.00002 0.00026 0.00051 0.00077 2.08649 A30 2.10549 -0.00001 -0.00037 -0.00031 -0.00068 2.10481 A31 2.09190 -0.00001 0.00011 -0.00021 -0.00009 2.09181 A32 2.15274 -0.00013 0.00052 -0.00023 0.00029 2.15303 A33 1.82983 0.00001 -0.00031 -0.00034 -0.00065 1.82918 A34 1.94206 -0.00001 -0.00053 -0.00055 -0.00108 1.94098 A35 1.94725 0.00002 0.00004 0.00017 0.00021 1.94745 A36 1.90552 -0.00001 0.00005 0.00003 0.00008 1.90560 A37 1.92430 -0.00004 0.00046 0.00009 0.00056 1.92485 A38 1.91321 0.00002 0.00028 0.00055 0.00083 1.91403 A39 1.89810 -0.00005 0.00093 -0.00006 0.00087 1.89897 A40 1.90721 0.00006 -0.00056 0.00040 -0.00016 1.90705 A41 1.94657 0.00008 0.00018 0.00091 0.00108 1.94766 A42 1.91663 0.00003 -0.00026 0.00002 -0.00024 1.91639 A43 1.84910 -0.00003 -0.00027 -0.00097 -0.00124 1.84786 A44 1.94496 -0.00009 0.00002 -0.00034 -0.00031 1.94465 A45 1.93548 0.00005 -0.00105 -0.00056 -0.00161 1.93387 A46 1.97434 -0.00004 0.00088 -0.00001 0.00087 1.97521 A47 1.85486 0.00001 0.00067 0.00130 0.00197 1.85683 A48 1.83238 0.00002 0.00047 0.00025 0.00072 1.83309 A49 1.90705 0.00001 -0.00081 -0.00110 -0.00191 1.90514 A50 1.96049 -0.00005 -0.00027 0.00001 -0.00026 1.96022 A51 1.91643 0.00006 0.00046 -0.00021 0.00025 1.91668 A52 1.88664 0.00004 -0.00112 0.00021 -0.00091 1.88573 A53 1.96413 -0.00010 0.00095 0.00056 0.00151 1.96564 A54 1.89870 -0.00010 0.00126 -0.00091 0.00035 1.89905 A55 1.86383 0.00001 -0.00067 -0.00018 -0.00085 1.86298 A56 1.93335 0.00009 -0.00082 0.00047 -0.00035 1.93301 A57 1.95133 -0.00005 0.00035 -0.00007 0.00028 1.95160 A58 1.89284 0.00004 -0.00020 -0.00005 -0.00025 1.89258 A59 1.89647 -0.00006 -0.00022 -0.00048 -0.00070 1.89577 A60 1.90560 -0.00004 -0.00057 -0.00054 -0.00111 1.90449 A61 1.94030 0.00014 -0.00096 0.00018 -0.00078 1.93952 A62 1.87517 -0.00004 0.00169 0.00100 0.00269 1.87786 A63 1.85883 0.00004 -0.00123 0.00061 -0.00061 1.85821 A64 1.92809 0.00002 -0.00039 0.00005 -0.00034 1.92775 A65 1.92228 0.00002 -0.00092 -0.00027 -0.00119 1.92110 A66 1.91203 -0.00001 0.00049 -0.00036 0.00012 1.91215 A67 1.91356 -0.00002 0.00097 0.00029 0.00126 1.91482 A68 1.92781 -0.00004 0.00102 -0.00029 0.00073 1.92854 A69 1.96934 -0.00005 0.00026 0.00036 0.00061 1.96996 A70 2.01346 0.00014 -0.00219 -0.00100 -0.00319 2.01027 A71 1.85439 -0.00015 0.00173 0.00027 0.00199 1.85639 A72 1.85034 0.00022 -0.00194 -0.00051 -0.00245 1.84789 A73 1.98490 0.00007 -0.00042 0.00022 -0.00020 1.98469 A74 2.12699 -0.00012 0.00057 -0.00015 0.00041 2.12741 A75 2.17085 0.00006 -0.00020 -0.00003 -0.00024 2.17061 A76 2.00877 0.00003 -0.00010 0.00010 0.00000 2.00877 A77 1.83914 0.00000 -0.00001 0.00010 0.00009 1.83923 A78 1.92678 0.00000 -0.00014 -0.00005 -0.00019 1.92659 A79 1.92587 0.00000 0.00018 0.00004 0.00022 1.92609 A80 1.93368 0.00000 0.00000 -0.00007 -0.00006 1.93361 A81 1.93244 0.00000 -0.00016 -0.00007 -0.00023 1.93221 A82 1.90546 0.00000 0.00012 0.00005 0.00017 1.90563 A83 1.88348 -0.00006 0.00174 0.00029 0.00202 1.88550 A84 1.90349 -0.00003 -0.00126 -0.00078 -0.00218 1.90132 A85 1.95580 0.00023 -0.00253 -0.00019 -0.00263 1.95317 A86 1.90689 0.00005 0.00136 0.00076 0.00215 1.90904 A87 1.86110 -0.00007 0.00102 0.00018 0.00119 1.86228 A88 1.95106 -0.00011 -0.00009 -0.00018 -0.00025 1.95080 A89 1.93615 0.00001 -0.00045 -0.00044 -0.00086 1.93529 A90 1.95823 0.00005 0.00132 0.00106 0.00228 1.96051 A91 1.88911 0.00001 -0.00119 -0.00092 -0.00209 1.88702 A92 1.82355 -0.00001 0.00020 0.00048 0.00070 1.82424 A93 1.93369 -0.00002 0.00007 0.00009 0.00014 1.93383 A94 1.92333 -0.00004 0.00011 -0.00022 -0.00005 1.92328 A95 1.90989 -0.00003 0.00263 0.00124 0.00380 1.91369 A96 1.87553 0.00001 -0.00016 -0.00009 -0.00021 1.87533 A97 1.96182 0.00002 -0.00016 0.00012 -0.00004 1.96178 A98 1.88965 0.00000 -0.00026 -0.00016 -0.00039 1.88926 A99 1.88982 0.00001 -0.00118 -0.00058 -0.00175 1.88807 A100 1.93589 -0.00001 -0.00079 -0.00051 -0.00132 1.93457 A101 1.93460 0.00003 0.00096 0.00043 0.00121 1.93581 A102 1.90947 0.00001 -0.00207 -0.00100 -0.00303 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1.65762 0.00000 0.00189 0.00054 0.00243 1.66005 D209 -2.56114 -0.00002 0.00212 0.00081 0.00294 -2.55820 D210 1.62604 -0.00001 0.00240 0.00096 0.00336 1.62940 D211 -0.44705 -0.00002 0.00232 0.00076 0.00308 -0.44397 D212 1.17216 -0.00002 -0.00144 -0.00078 -0.00222 1.16994 D213 -0.91632 -0.00001 -0.00170 -0.00106 -0.00276 -0.91908 D214 -2.95382 0.00001 -0.00167 -0.00090 -0.00257 -2.95640 D215 0.57558 0.00003 -0.00034 0.00075 0.00041 0.57599 D216 2.70915 0.00001 -0.00010 0.00093 0.00084 2.70999 D217 -1.53968 0.00000 -0.00030 0.00073 0.00043 -1.53925 D218 -0.60779 0.00001 -0.00203 -0.00100 -0.00303 -0.61082 D219 1.42469 0.00001 -0.00237 -0.00131 -0.00368 1.42101 D220 -2.85004 0.00003 -0.00265 -0.00150 -0.00414 -2.85418 D221 1.48064 0.00000 -0.00201 -0.00090 -0.00291 1.47773 D222 -2.77007 0.00000 -0.00235 -0.00121 -0.00356 -2.77363 D223 -0.76161 0.00002 -0.00262 -0.00140 -0.00402 -0.76563 D224 -2.69045 0.00000 -0.00247 -0.00115 -0.00362 -2.69407 D225 -0.65797 0.00001 -0.00280 -0.00147 -0.00427 -0.66224 D226 1.35049 0.00002 -0.00308 -0.00166 -0.00473 1.34575 D227 -2.95997 -0.00001 0.00866 0.00593 0.01460 -2.94537 D228 -0.83395 -0.00001 0.00887 0.00590 0.01477 -0.81918 D229 1.26869 -0.00001 0.00833 0.00555 0.01388 1.28258 D230 -1.01778 -0.00002 0.00175 0.00159 0.00334 -1.01444 D231 1.06970 0.00001 0.00168 0.00133 0.00302 1.07271 D232 -3.13051 0.00000 0.00108 0.00088 0.00195 -3.12856 D233 -3.04723 -0.00002 0.00150 0.00165 0.00315 -3.04409 D234 -0.95975 0.00001 0.00143 0.00140 0.00282 -0.95693 D235 1.12322 0.00001 0.00082 0.00094 0.00176 1.12498 D236 1.19466 -0.00003 0.00143 0.00148 0.00292 1.19757 D237 -3.00105 0.00000 0.00136 0.00123 0.00259 -2.99845 D238 -0.91807 0.00000 0.00076 0.00077 0.00153 -0.91654 D239 1.10529 -0.00001 -0.00097 -0.00136 -0.00233 1.10296 D240 -1.10394 -0.00002 -0.00074 -0.00128 -0.00202 -1.10597 D241 3.12485 -0.00002 -0.00072 -0.00136 -0.00208 3.12277 D242 -0.01557 0.00005 0.00036 -0.00068 -0.00032 -0.01589 D243 -3.13052 0.00013 -0.00047 0.00191 0.00143 -3.12908 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.276561 0.001800 NO RMS Displacement 0.047703 0.001200 NO Predicted change in Energy=-2.052178D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:28:12 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.477151 -0.170954 0.983771 2 6 0 -5.961084 -0.007085 -0.837944 3 6 0 -6.690902 1.277617 -1.263824 4 6 0 -8.195461 1.070854 -1.043694 5 6 0 -8.447783 0.456389 0.303387 6 1 0 -6.522429 1.402248 -2.343492 7 1 0 -8.671627 2.059485 -1.096416 8 1 0 -9.421267 0.545730 0.773191 9 1 0 -6.338113 -0.830071 -1.458109 10 8 0 -6.198322 -0.326952 0.530045 11 8 0 -4.562843 0.018768 -1.055638 12 8 0 -6.292554 2.413967 -0.530423 13 1 0 -5.440426 2.710022 -0.911025 14 8 0 -8.650083 0.238834 -2.124629 15 1 0 -9.495567 -0.154756 -1.857657 16 6 0 -7.726476 -0.732393 2.361258 17 8 0 -7.035611 -1.812108 2.773226 18 8 0 -8.530546 -0.212869 3.102088 19 6 0 -6.408259 -2.744201 1.869559 20 1 0 -6.399148 -3.693073 2.409490 21 1 0 -6.991777 -2.858784 0.950991 22 1 0 -5.391375 -2.440300 1.622539 23 6 0 -2.378634 -0.447453 -0.215269 24 6 0 -0.956381 1.355261 -0.783535 25 6 0 -1.827686 2.170382 0.204161 26 6 0 -3.311193 1.908288 -0.073773 27 6 0 -3.657024 0.381786 0.001557 28 1 0 -1.820790 -0.487398 0.724482 29 1 0 -1.619802 3.236780 0.041153 30 1 0 -3.902736 2.446512 0.671053 31 1 0 -4.093300 0.137424 0.967096 32 1 0 -0.759212 1.930100 -1.693364 33 8 0 -1.580003 0.172413 -1.226745 34 8 0 0.272102 1.100357 -0.117894 35 8 0 -1.596188 1.813976 1.559143 36 1 0 -0.633183 1.757615 1.666364 37 8 0 -3.638166 2.448971 -1.359532 38 1 0 -3.756256 1.681337 -1.949620 39 6 0 -2.701209 -1.891103 -0.569300 40 8 0 -2.104770 -2.316853 -1.689301 41 8 0 -3.408481 -2.581133 0.134860 42 6 0 -2.362159 -3.690891 -2.033743 43 1 0 -1.810706 -3.865520 -2.957461 44 1 0 -2.009855 -4.354624 -1.240343 45 1 0 -3.432440 -3.850435 -2.186585 46 6 0 2.637672 1.011965 -0.499919 47 6 0 3.526643 -0.977419 0.421531 48 6 0 2.665153 -1.681397 -0.660631 49 6 0 1.243801 -1.100334 -0.647567 50 6 0 1.268667 0.445603 -0.908851 51 1 0 3.346477 0.805572 -1.311032 52 1 0 2.604436 -2.744369 -0.392916 53 1 0 0.649121 -1.587366 -1.422633 54 1 0 1.096488 0.653744 -1.967978 55 1 0 3.447629 -1.495816 1.380433 56 8 0 3.076232 0.351867 0.694431 57 8 0 4.858158 -0.956071 -0.025803 58 8 0 3.196378 -1.519513 -1.962375 59 1 0 4.065085 -1.960095 -1.964026 60 8 0 0.639062 -1.421034 0.600711 61 1 0 0.714737 -0.639783 1.169915 62 6 0 2.598356 2.523108 -0.327585 63 8 0 3.254694 2.946219 0.766204 64 8 0 2.071011 3.252015 -1.137643 65 6 0 3.283294 4.377220 0.948847 66 1 0 3.791189 4.856907 0.108848 67 1 0 2.266582 4.769501 1.024748 68 1 0 3.830291 4.538903 1.877267 69 6 0 7.132220 -1.746022 0.221989 70 6 0 7.531881 0.524346 -0.507132 71 6 0 6.765548 1.164753 0.669286 72 6 0 6.277680 0.102768 1.670304 73 6 0 5.880759 -1.190354 0.944570 74 1 0 7.637502 -2.438903 0.904779 75 1 0 5.896961 1.702718 0.265067 76 1 0 7.128091 -0.139059 2.318435 77 1 0 5.523834 -1.929492 1.670928 78 1 0 6.844763 0.314732 -1.335158 79 8 0 8.108403 -0.742690 -0.073126 80 8 0 8.547600 1.314867 -0.984149 81 1 0 8.902489 1.806311 -0.219430 82 8 0 7.650482 2.079054 1.306771 83 1 0 7.235221 2.343486 2.143611 84 8 0 5.278487 0.625944 2.524292 85 1 0 4.505392 0.870713 1.974964 86 6 0 6.790924 -2.548895 -1.055311 87 8 0 7.649510 -2.334198 -2.060526 88 8 0 5.862108 -3.319806 -1.137610 89 1 0 8.307650 -1.680342 -1.733863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1340723 0.0224003 0.0211817 Leave Link 202 at Sat Mar 29 10:28:12 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7763.0633641006 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 10:28:12 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 696 707 719 727 733 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:28:16 2014, MaxMem= 1048576000 cpu: 29.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:28:16 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.002485 -0.006466 0.006133 Rot= 1.000000 0.000233 0.000107 -0.000165 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= -2856.86037956449 Leave Link 401 at Sat Mar 29 10:28:23 2014, MaxMem= 1048576000 cpu: 52.4 (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= -2856.95925710347 DIIS: error= 9.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95925710347 IErMin= 1 ErrMin= 9.99D-04 ErrMax= 9.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-03 BMatP= 5.12D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.361 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=1.79D-02 OVMax= 1.38D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.46D-04 CP: 1.00D+00 E= -2856.96836738334 Delta-E= -0.009110279871 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96836738334 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 5.12D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.519D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.12D-05 MaxDP=1.99D-03 DE=-9.11D-03 OVMax= 3.77D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.95D-05 CP: 1.00D+00 1.07D+00 E= -2856.96834649655 Delta-E= 0.000020886791 Rises=F Damp=F DIIS: error= 3.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96836738334 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 3.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 1.07D-04 IDIUse=3 WtCom= 3.45D-01 WtEn= 6.55D-01 Coeff-Com: -0.476D-01 0.650D+00 0.398D+00 Coeff-En: 0.000D+00 0.545D+00 0.455D+00 Coeff: -0.164D-01 0.581D+00 0.435D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.80D-03 DE= 2.09D-05 OVMax= 3.25D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.16D-06 CP: 1.00D+00 1.09D+00 4.18D-01 E= -2856.96849432390 Delta-E= -0.000147827344 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96849432390 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.183D-01 0.208D+00 0.264D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.763D-01 0.924D+00 Coeff: -0.183D-01 0.208D+00 0.264D+00 0.547D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=7.31D-04 DE=-1.48D-04 OVMax= 1.17D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96855371456 Delta-E= -0.000059390661 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96855371456 IErMin= 1 ErrMin= 7.03D-05 ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-06 BMatP= 9.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=7.31D-04 DE=-5.94D-05 OVMax= 1.09D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.96855284112 Delta-E= 0.000000873442 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96855371456 IErMin= 1 ErrMin= 7.03D-05 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 9.51D-06 IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 Coeff-Com: 0.540D+00 0.460D+00 Coeff-En: 0.533D+00 0.467D+00 Coeff: 0.536D+00 0.464D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=7.94D-04 DE= 8.73D-07 OVMax= 1.14D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.92D-06 CP: 1.00D+00 9.65D-01 E= -2856.96855971916 Delta-E= -0.000006878045 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96855971916 IErMin= 1 ErrMin= 7.03D-05 ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 9.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-01 0.334D+00 0.645D+00 Coeff: 0.210D-01 0.334D+00 0.645D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=3.32D-04 DE=-6.88D-06 OVMax= 4.63D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.64D-07 CP: 1.00D+00 9.85D-01 6.80D-01 E= -2856.96856195789 Delta-E= -0.000002238728 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96856195789 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 3.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-02 0.196D+00 0.410D+00 0.399D+00 Coeff: -0.550D-02 0.196D+00 0.410D+00 0.399D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=4.91D-05 DE=-2.24D-06 OVMax= 6.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 9.86D-01 6.81D-01 4.27D-01 E= -2856.96856212544 Delta-E= -0.000000167553 Rises=F Damp=F DIIS: error= 8.90D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96856212544 IErMin= 5 ErrMin= 8.90D-07 ErrMax= 8.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.969D-01 0.203D+00 0.210D+00 0.493D+00 Coeff: -0.317D-02 0.969D-01 0.203D+00 0.210D+00 0.493D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.55D-08 MaxDP=5.60D-06 DE=-1.68D-07 OVMax= 1.54D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.62D-08 CP: 1.00D+00 9.86D-01 6.82D-01 4.28D-01 7.82D-01 E= -2856.96856212684 Delta-E= -0.000000001401 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96856212684 IErMin= 6 ErrMin= 3.72D-07 ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-03 0.233D-01 0.489D-01 0.553D-01 0.279D+00 0.594D+00 Coeff: -0.896D-03 0.233D-01 0.489D-01 0.553D-01 0.279D+00 0.594D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=2.62D-06 DE=-1.40D-09 OVMax= 6.34D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 9.86D-01 6.82D-01 4.30D-01 8.32D-01 CP: 7.85D-01 E= -2856.96856212680 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96856212684 IErMin= 7 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-11 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-04-0.241D-03-0.414D-03 0.262D-02 0.101D+00 0.373D+00 Coeff-Com: 0.525D+00 Coeff: -0.784D-04-0.241D-03-0.414D-03 0.262D-02 0.101D+00 0.373D+00 Coeff: 0.525D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.80D-09 MaxDP=1.15D-06 DE= 4.37D-11 OVMax= 2.18D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.44D-09 CP: 1.00D+00 9.86D-01 6.82D-01 4.32D-01 8.43D-01 CP: 8.32D-01 6.60D-01 E= -2856.96856212704 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 4.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96856212704 IErMin= 8 ErrMin= 4.42D-08 ErrMax= 4.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-12 BMatP= 5.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-04-0.276D-02-0.577D-02-0.489D-02 0.237D-01 0.134D+00 Coeff-Com: 0.284D+00 0.572D+00 Coeff: 0.531D-04-0.276D-02-0.577D-02-0.489D-02 0.237D-01 0.134D+00 Coeff: 0.284D+00 0.572D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=3.04D-07 DE=-2.36D-10 OVMax= 3.08D-07 SCF Done: E(RB3LYP) = -2856.96856213 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0086 KE= 2.832473929941D+03 PE=-2.221839769878D+04 EE= 8.765891842611D+03 Leave Link 502 at Sat Mar 29 10:34:49 2014, MaxMem= 1048576000 cpu: 3078.0 (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 10:34:50 2014, MaxMem= 1048576000 cpu: 6.1 (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 10:34:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:36:42 2014, MaxMem= 1048576000 cpu: 894.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.09829396D+00 1.79886321D-01-2.78745497D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081752 -0.000310762 0.000319788 2 6 -0.000280025 -0.000484509 0.000099480 3 6 -0.000028395 -0.000005092 -0.000267573 4 6 0.000188006 0.000135350 -0.000326091 5 6 -0.000103539 0.000108137 0.000202228 6 1 -0.000087216 0.000045081 0.000084493 7 1 -0.000123245 -0.000057388 0.000068580 8 1 0.000028278 0.000019475 0.000031213 9 1 0.000058465 -0.000065523 0.000194086 10 8 -0.000240489 0.000132799 -0.000062625 11 8 0.000406072 0.000579283 0.000037510 12 8 0.000103328 0.000054822 -0.000225259 13 1 0.000076445 -0.000026867 0.000171992 14 8 0.000125766 -0.000006325 0.000251985 15 1 -0.000048038 -0.000019486 -0.000082012 16 6 -0.000049243 0.000472125 -0.000407437 17 8 0.000270541 -0.000179529 0.000312692 18 8 -0.000213424 -0.000011130 -0.000004087 19 6 -0.000164669 -0.000012448 -0.000240014 20 1 0.000048616 -0.000070669 -0.000020022 21 1 0.000097796 -0.000045668 0.000064815 22 1 0.000020676 -0.000050163 0.000045181 23 6 -0.000201114 0.000522825 -0.000253479 24 6 -0.000073400 0.000512317 -0.000011193 25 6 0.000636264 -0.000100705 0.000019228 26 6 -0.000195561 -0.000423164 -0.000142654 27 6 0.000066118 -0.000067870 -0.000255230 28 1 -0.000200499 0.000060954 0.000233946 29 1 -0.000202329 0.000137576 -0.000093381 30 1 -0.000029195 0.000128666 -0.000074697 31 1 0.000218518 0.000080764 0.000041009 32 1 0.000044362 -0.000053328 0.000039538 33 8 -0.000102569 -0.000368766 0.000228751 34 8 -0.000650687 -0.000222322 0.000001765 35 8 -0.000555797 -0.000388812 0.000054005 36 1 0.000662494 0.000131842 0.000015555 37 8 -0.000272157 -0.000502374 0.000134437 38 1 0.000160746 0.000464814 -0.000007045 39 6 0.000500139 -0.000525007 -0.000470883 40 8 -0.000151665 0.000181206 0.000153659 41 8 -0.000160004 0.000116246 0.000211180 42 6 -0.000015549 -0.000021237 -0.000051668 43 1 0.000004879 0.000016759 0.000025781 44 1 -0.000009233 -0.000009521 0.000004374 45 1 0.000011914 0.000008125 0.000029848 46 6 -0.000362549 0.000225055 0.000349114 47 6 -0.000174925 0.000148715 0.000298103 48 6 -0.000144186 -0.000189951 -0.000556964 49 6 -0.000039326 0.000552391 0.000098426 50 6 0.000601312 -0.000765276 -0.000085195 51 1 0.000056213 0.000019555 -0.000119166 52 1 -0.000021284 0.000020010 0.000028772 53 1 -0.000144591 0.000200465 -0.000238850 54 1 -0.000071220 -0.000069288 0.000038791 55 1 0.000022914 -0.000003390 -0.000042824 56 8 0.000327014 0.000172199 0.000062418 57 8 0.000269959 0.000060966 0.000055150 58 8 0.000010143 -0.000048309 0.000200715 59 1 -0.000039691 -0.000016110 -0.000028451 60 8 0.000314980 -0.000562810 0.000334190 61 1 -0.000354834 0.000569355 -0.000255735 62 6 0.000431636 -0.000055450 -0.000296909 63 8 -0.000007588 -0.000058076 0.000102898 64 8 -0.000089452 -0.000047693 0.000146143 65 6 -0.000000456 0.000022311 -0.000042635 66 1 0.000001710 0.000000387 0.000007931 67 1 0.000008554 -0.000005872 0.000021176 68 1 -0.000007421 0.000005996 -0.000008154 69 6 0.000042663 -0.000038723 -0.000012114 70 6 0.000075752 -0.000023006 0.000072433 71 6 -0.000099582 -0.000024283 -0.000064268 72 6 0.000044845 0.000027784 0.000031273 73 6 -0.000091336 -0.000115455 -0.000170049 74 1 -0.000012177 -0.000018188 -0.000034693 75 1 0.000003990 -0.000000757 0.000007548 76 1 0.000018362 0.000033469 -0.000036285 77 1 -0.000040506 0.000082937 0.000065547 78 1 0.000006979 0.000018509 -0.000013461 79 8 -0.000098337 0.000000897 0.000024356 80 8 -0.000016979 0.000123837 -0.000080493 81 1 -0.000015003 -0.000045556 -0.000016536 82 8 0.000112694 -0.000004822 0.000077019 83 1 -0.000028980 0.000054361 -0.000024112 84 8 -0.000161157 -0.000052085 -0.000117422 85 1 0.000094798 -0.000057014 0.000051872 86 6 0.000149948 0.000040749 0.000044686 87 8 -0.000013844 0.000110877 0.000001003 88 8 -0.000119108 -0.000067575 0.000049612 89 1 0.000070437 -0.000101637 -0.000006629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765276 RMS 0.000205886 Leave Link 716 at Sat Mar 29 10:36:42 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 0.000675539 RMS 0.000127735 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 = .12774D-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 24 25 26 27 28 29 30 DE= -4.34D-05 DEPred=-2.05D-05 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.8541D+00 7.5608D-01 Trust test= 2.11D+00 RLast= 2.52D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 ITU= 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- -0.00202 0.00025 0.00270 0.00334 0.00389 Eigenvalues --- 0.00461 0.00505 0.00519 0.00572 0.00665 Eigenvalues --- 0.00675 0.00823 0.00894 0.00982 0.01092 Eigenvalues --- 0.01149 0.01273 0.01293 0.01309 0.01376 Eigenvalues --- 0.01377 0.01399 0.01466 0.01492 0.01504 Eigenvalues --- 0.01518 0.01558 0.01608 0.01622 0.01670 Eigenvalues --- 0.01754 0.01890 0.02107 0.02162 0.02219 Eigenvalues --- 0.02221 0.02389 0.02560 0.02774 0.02983 Eigenvalues --- 0.03089 0.03331 0.03379 0.03739 0.03783 Eigenvalues --- 0.03803 0.04238 0.04348 0.04436 0.04495 Eigenvalues --- 0.04551 0.04636 0.04678 0.04757 0.04781 Eigenvalues --- 0.04811 0.04886 0.04899 0.04941 0.05046 Eigenvalues --- 0.05062 0.05123 0.05201 0.05275 0.05375 Eigenvalues --- 0.05474 0.05650 0.05669 0.05737 0.05909 Eigenvalues --- 0.05982 0.06016 0.06103 0.06268 0.06294 Eigenvalues --- 0.06506 0.06623 0.06677 0.06705 0.06786 Eigenvalues --- 0.06884 0.06944 0.07017 0.07088 0.07146 Eigenvalues --- 0.07221 0.07419 0.07504 0.07658 0.08207 Eigenvalues --- 0.08556 0.08741 0.08769 0.09068 0.09254 Eigenvalues --- 0.09533 0.09723 0.10090 0.10234 0.10248 Eigenvalues --- 0.10399 0.10690 0.10691 0.10757 0.10967 Eigenvalues --- 0.11518 0.11639 0.12329 0.12543 0.13267 Eigenvalues --- 0.13453 0.15335 0.15611 0.15674 0.15774 Eigenvalues --- 0.15907 0.15961 0.15985 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16012 0.16016 Eigenvalues --- 0.16019 0.16056 0.16077 0.16113 0.16204 Eigenvalues --- 0.16245 0.16382 0.16496 0.16696 0.16977 Eigenvalues --- 0.17132 0.17421 0.17688 0.18015 0.18747 Eigenvalues --- 0.19190 0.19460 0.19646 0.20144 0.20318 Eigenvalues --- 0.20528 0.20898 0.21221 0.21863 0.21875 Eigenvalues --- 0.22430 0.23309 0.23717 0.24195 0.24827 Eigenvalues --- 0.24922 0.24982 0.25015 0.25026 0.25055 Eigenvalues --- 0.25188 0.25434 0.25606 0.26129 0.26205 Eigenvalues --- 0.26338 0.26664 0.26960 0.27179 0.27304 Eigenvalues --- 0.27487 0.27593 0.27778 0.27888 0.28229 Eigenvalues --- 0.28394 0.28696 0.29163 0.29699 0.30238 Eigenvalues --- 0.30373 0.30437 0.30474 0.30596 0.30629 Eigenvalues --- 0.30649 0.30707 0.30779 0.30798 0.30817 Eigenvalues --- 0.30868 0.30912 0.30921 0.31123 0.31158 Eigenvalues --- 0.31211 0.31401 0.31571 0.31621 0.31664 Eigenvalues --- 0.31713 0.31791 0.31845 0.31929 0.31937 Eigenvalues --- 0.31943 0.31963 0.32089 0.32312 0.33271 Eigenvalues --- 0.33521 0.33718 0.36433 0.36860 0.37567 Eigenvalues --- 0.38756 0.39271 0.40035 0.40600 0.40834 Eigenvalues --- 0.40910 0.41031 0.41107 0.41548 0.41735 Eigenvalues --- 0.42229 0.42272 0.42667 0.42903 0.43023 Eigenvalues --- 0.43260 0.43521 0.43842 0.44194 0.44436 Eigenvalues --- 0.44865 0.46609 0.47258 0.48963 0.50339 Eigenvalues --- 0.51649 0.51924 0.52665 0.52893 0.53209 Eigenvalues --- 0.53423 0.53424 0.53464 0.53691 0.53995 Eigenvalues --- 0.54136 0.54237 0.54480 0.54920 0.58945 Eigenvalues --- 0.65399 0.71001 0.88207 0.89969 0.90177 Eigenvalues --- 0.90966 Eigenvalue 1 is -2.02D-03 should be greater than 0.000000 Eigenvector: D175 D174 D176 D114 D112 1 -0.42124 -0.41124 -0.39739 0.20076 0.19583 D113 D67 D115 D137 D69 1 0.18653 -0.13010 0.13002 -0.12840 -0.12421 Use linear search instead of GDIIS. RFO step: Lambda=-2.07519554D-03 EMin=-2.02177786D-03 I= 1 Eig= -2.02D-03 Dot1= -1.98D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.98D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.70D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15515214 RMS(Int)= 0.00524601 Iteration 2 RMS(Cart)= 0.01032860 RMS(Int)= 0.00030441 Iteration 3 RMS(Cart)= 0.00019014 RMS(Int)= 0.00025242 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025242 ITry= 1 IFail=0 DXMaxC= 6.84D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53435 0.00002 0.00000 0.00129 0.00129 2.53564 R2 2.58112 0.00008 0.00000 -0.00096 -0.00096 2.58016 R3 2.85020 -0.00028 0.00000 -0.00187 -0.00187 2.84832 R4 2.90580 0.00006 0.00000 0.00212 0.00212 2.90792 R5 2.07359 -0.00008 0.00000 -0.00225 -0.00225 2.07134 R6 2.69244 0.00009 0.00000 -0.00128 -0.00127 2.69117 R7 2.67457 0.00043 0.00000 -0.00231 -0.00231 2.67226 R8 2.89992 -0.00003 0.00000 -0.00529 -0.00529 2.89463 R9 2.07835 -0.00009 0.00000 -0.00310 -0.00310 2.07525 R10 2.66434 0.00005 0.00000 0.00163 0.00163 2.66597 R11 2.83828 0.00017 0.00000 -0.00245 -0.00246 2.83582 R12 2.07604 0.00000 0.00000 -0.00278 -0.00278 2.07326 R13 2.71711 -0.00014 0.00000 0.00863 0.00863 2.72574 R14 2.04961 -0.00001 0.00000 -0.00135 -0.00135 2.04826 R15 2.71881 -0.00021 0.00000 -0.00191 -0.00191 2.71690 R16 1.85022 -0.00001 0.00000 -0.00116 -0.00116 1.84906 R17 1.83316 0.00003 0.00000 0.00061 0.00061 1.83377 R18 2.54433 0.00048 0.00000 -0.00367 -0.00367 2.54066 R19 2.28748 0.00013 0.00000 -0.00071 -0.00071 2.28677 R20 2.72473 0.00022 0.00000 -0.00216 -0.00216 2.72258 R21 2.06315 0.00005 0.00000 -0.00111 -0.00111 2.06204 R22 2.06784 -0.00010 0.00000 -0.00390 -0.00390 2.06394 R23 2.05922 0.00000 0.00000 -0.00112 -0.00112 2.05810 R24 2.90854 -0.00029 0.00000 0.00540 0.00540 2.91394 R25 2.06657 0.00010 0.00000 0.00100 0.00100 2.06757 R26 2.70246 -0.00022 0.00000 -0.00737 -0.00735 2.69511 R27 2.87432 0.00020 0.00000 0.00046 0.00046 2.87478 R28 2.92703 -0.00028 0.00000 0.00296 0.00294 2.92997 R29 2.06759 -0.00005 0.00000 -0.00388 -0.00388 2.06371 R30 2.66208 0.00014 0.00000 -0.00438 -0.00439 2.65769 R31 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0.00000 0.04022 0.04022 0.66543 D180 3.10723 0.00007 0.00000 0.02726 0.02728 3.13451 D181 0.01769 -0.00005 0.00000 -0.03804 -0.03806 -0.02037 D182 -1.06931 0.00000 0.00000 -0.00363 -0.00363 -1.07294 D183 1.03685 0.00003 0.00000 -0.00315 -0.00315 1.03370 D184 3.12395 0.00000 0.00000 -0.00317 -0.00317 3.12078 D185 -2.56944 -0.00006 0.00000 -0.00618 -0.00619 -2.57563 D186 1.59500 0.00003 0.00000 -0.00104 -0.00103 1.59397 D187 -0.49258 0.00005 0.00000 -0.00050 -0.00049 -0.49307 D188 1.69335 -0.00008 0.00000 -0.00512 -0.00512 1.68823 D189 -0.42540 0.00002 0.00000 0.00002 0.00004 -0.42536 D190 -2.51298 0.00004 0.00000 0.00056 0.00058 -2.51239 D191 -0.51141 -0.00009 0.00000 -0.00566 -0.00567 -0.51708 D192 -2.63015 0.00000 0.00000 -0.00052 -0.00051 -2.63066 D193 1.56546 0.00002 0.00000 0.00002 0.00003 1.56549 D194 -0.68498 -0.00002 0.00000 -0.00818 -0.00816 -0.69314 D195 -2.73694 -0.00001 0.00000 -0.00791 -0.00789 -2.74483 D196 1.54749 0.00001 0.00000 -0.00470 -0.00469 1.54280 D197 2.45934 0.00002 0.00000 -0.03329 -0.03330 2.42604 D198 -0.71095 0.00003 0.00000 -0.00933 -0.00935 -0.72030 D199 -1.75317 0.00002 0.00000 -0.03140 -0.03139 -1.78456 D200 1.35973 0.00002 0.00000 -0.00744 -0.00744 1.35229 D201 0.22521 0.00005 0.00000 -0.03387 -0.03385 0.19136 D202 -2.94508 0.00006 0.00000 -0.00991 -0.00991 -2.95499 D203 1.61027 0.00001 0.00000 0.00994 0.00992 1.62020 D204 -0.48531 0.00001 0.00000 0.01210 0.01210 -0.47321 D205 -2.55868 0.00001 0.00000 0.00789 0.00788 -2.55081 D206 -0.45418 0.00004 0.00000 0.01359 0.01359 -0.44059 D207 -2.54976 0.00004 0.00000 0.01575 0.01576 -2.53400 D208 1.66005 0.00003 0.00000 0.01154 0.01154 1.67159 D209 -2.55820 -0.00004 0.00000 0.01202 0.01201 -2.54619 D210 1.62940 -0.00004 0.00000 0.01417 0.01418 1.64358 D211 -0.44397 -0.00005 0.00000 0.00997 0.00996 -0.43401 D212 1.16994 -0.00001 0.00000 0.00138 0.00135 1.17130 D213 -0.91908 0.00001 0.00000 0.00297 0.00296 -0.91612 D214 -2.95640 0.00001 0.00000 -0.00011 -0.00013 -2.95653 D215 0.57599 0.00003 0.00000 -0.03115 -0.03116 0.54482 D216 2.70999 0.00000 0.00000 -0.02958 -0.02959 2.68040 D217 -1.53925 0.00001 0.00000 -0.02913 -0.02911 -1.56836 D218 -0.61082 -0.00003 0.00000 -0.02215 -0.02214 -0.63296 D219 1.42101 0.00001 0.00000 -0.02274 -0.02275 1.39826 D220 -2.85418 0.00008 0.00000 -0.02041 -0.02041 -2.87459 D221 1.47773 -0.00005 0.00000 -0.02167 -0.02167 1.45606 D222 -2.77363 0.00000 0.00000 -0.02226 -0.02228 -2.79591 D223 -0.76563 0.00006 0.00000 -0.01993 -0.01994 -0.78557 D224 -2.69407 -0.00004 0.00000 -0.02233 -0.02232 -2.71639 D225 -0.66224 0.00001 0.00000 -0.02293 -0.02293 -0.68518 D226 1.34575 0.00007 0.00000 -0.02060 -0.02059 1.32516 D227 -2.94537 -0.00003 0.00000 0.02459 0.02462 -2.92075 D228 -0.81918 -0.00005 0.00000 0.02228 0.02226 -0.79692 D229 1.28258 -0.00003 0.00000 0.01957 0.01957 1.30214 D230 -1.01444 -0.00007 0.00000 0.01965 0.01964 -0.99480 D231 1.07271 0.00003 0.00000 0.01587 0.01585 1.08856 D232 -3.12856 0.00004 0.00000 0.01966 0.01965 -3.10891 D233 -3.04409 -0.00006 0.00000 0.02002 0.02002 -3.02407 D234 -0.95693 0.00004 0.00000 0.01623 0.01623 -0.94070 D235 1.12498 0.00005 0.00000 0.02002 0.02003 1.14501 D236 1.19757 -0.00005 0.00000 0.01630 0.01630 1.21387 D237 -2.99845 0.00005 0.00000 0.01252 0.01250 -2.98595 D238 -0.91654 0.00006 0.00000 0.01631 0.01631 -0.90024 D239 1.10296 0.00002 0.00000 0.01053 0.01050 1.11346 D240 -1.10597 0.00001 0.00000 0.01553 0.01555 -1.09041 D241 3.12277 0.00002 0.00000 0.01246 0.01245 3.13522 D242 -0.01589 0.00010 0.00000 0.00187 0.00189 -0.01400 D243 -3.12908 0.00010 0.00000 -0.02177 -0.02180 3.13231 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.683786 0.001800 NO RMS Displacement 0.156559 0.001200 NO Predicted change in Energy=-5.579001D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:36:42 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.550825 -0.067133 0.913221 2 6 0 -5.973520 0.088210 -0.851354 3 6 0 -6.623051 1.426411 -1.245361 4 6 0 -8.139541 1.281695 -1.085222 5 6 0 -8.466414 0.636149 0.229458 6 1 0 -6.411066 1.583828 -2.311323 7 1 0 -8.569070 2.290340 -1.127823 8 1 0 -9.450329 0.754048 0.668586 9 1 0 -6.373644 -0.682723 -1.519943 10 8 0 -6.267531 -0.272397 0.494600 11 8 0 -4.571173 0.033173 -1.024760 12 8 0 -6.201610 2.512679 -0.449944 13 1 0 -5.339227 2.803957 -0.808939 14 8 0 -8.592341 0.494627 -2.205938 15 1 0 -9.455841 0.118953 -1.971639 16 6 0 -7.884422 -0.670621 2.253509 17 8 0 -7.295777 -1.822658 2.619405 18 8 0 -8.676211 -0.132215 2.993470 19 6 0 -6.680605 -2.734988 1.689400 20 1 0 -6.760992 -3.715233 2.161992 21 1 0 -7.210124 -2.752350 0.734318 22 1 0 -5.635545 -2.479156 1.520460 23 6 0 -2.423166 -0.541174 -0.158246 24 6 0 -0.931926 1.222520 -0.648646 25 6 0 -1.779460 2.028114 0.369523 26 6 0 -3.270450 1.834234 0.062384 27 6 0 -3.679037 0.325468 0.064138 28 1 0 -1.883416 -0.612587 0.790779 29 1 0 -1.531336 3.090436 0.253608 30 1 0 -3.848432 2.370212 0.817128 31 1 0 -4.151394 0.050221 1.005688 32 1 0 -0.709980 1.820661 -1.534974 33 8 0 -1.589781 0.078806 -1.135543 34 8 0 0.292489 0.905026 0.010513 35 8 0 -1.569926 1.615736 1.711058 36 1 0 -0.608060 1.529266 1.835984 37 8 0 -3.544134 2.437581 -1.212174 38 1 0 -3.725203 1.695898 -1.820294 39 6 0 -2.777432 -1.966412 -0.555045 40 8 0 -2.097071 -2.398369 -1.622985 41 8 0 -3.460219 -2.674021 0.153534 42 6 0 -2.301379 -3.786875 -1.950707 43 1 0 -1.682860 -3.970463 -2.827603 44 1 0 -1.994410 -4.424096 -1.119016 45 1 0 -3.354304 -3.971181 -2.174237 46 6 0 2.635107 0.913786 -0.495900 47 6 0 3.631600 -1.011213 0.464221 48 6 0 2.760041 -1.783659 -0.561435 49 6 0 1.321083 -1.255639 -0.525419 50 6 0 1.276936 0.274873 -0.821717 51 1 0 3.309692 0.722192 -1.339934 52 1 0 2.746489 -2.835225 -0.249701 53 1 0 0.729762 -1.792400 -1.270496 54 1 0 1.040342 0.445911 -1.873111 55 1 0 3.589047 -1.490708 1.444154 56 8 0 3.160519 0.319981 0.690426 57 8 0 4.945944 -0.983159 -0.028225 58 8 0 3.246687 -1.647414 -1.880505 59 1 0 4.134148 -2.047200 -1.888482 60 8 0 0.776255 -1.564190 0.760745 61 1 0 0.634499 -0.719368 1.217038 62 6 0 2.513397 2.423703 -0.360002 63 8 0 3.201808 2.914955 0.681435 64 8 0 1.844652 3.089474 -1.119990 65 6 0 3.125662 4.346930 0.848332 66 1 0 3.539745 4.852254 -0.026088 67 1 0 2.088139 4.657028 0.984739 68 1 0 3.714071 4.565650 1.737712 69 6 0 7.266147 -1.643543 0.168657 70 6 0 7.509637 0.629165 -0.615747 71 6 0 6.731319 1.245262 0.567971 72 6 0 6.353290 0.177719 1.606910 73 6 0 6.003597 -1.148167 0.916473 74 1 0 7.829163 -2.292930 0.847672 75 1 0 5.813821 1.705657 0.180073 76 1 0 7.243113 -0.001783 2.219213 77 1 0 5.704455 -1.888782 1.665619 78 1 0 6.818868 0.356528 -1.421088 79 8 0 8.173213 -0.590065 -0.168078 80 8 0 8.459941 1.473451 -1.131974 81 1 0 8.777640 2.021004 -0.389160 82 8 0 7.563473 2.237391 1.158588 83 1 0 7.162773 2.475316 2.010704 84 8 0 5.361848 0.658218 2.494558 85 1 0 4.549968 0.835438 1.975708 86 6 0 6.945115 -2.487236 -1.085241 87 8 0 7.744994 -2.204130 -2.123721 88 8 0 6.070275 -3.320001 -1.130997 89 1 0 8.353257 -1.493156 -1.822213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1361545 0.0221866 0.0209257 Leave Link 202 at Sat Mar 29 10:36:42 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 7752.8322694338 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 10:36:42 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= 1.01D-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= 694 715 725 725 730 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:36:46 2014, MaxMem= 1048576000 cpu: 29.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:36:46 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.005930 -0.004463 0.001415 Rot= 1.000000 -0.000179 -0.000119 -0.000209 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= -2856.85849815643 Leave Link 401 at Sat Mar 29 10:36:53 2014, MaxMem= 1048576000 cpu: 52.4 (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= -2856.87614407333 DIIS: error= 3.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.87614407333 IErMin= 1 ErrMin= 3.76D-03 ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-02 BMatP= 4.89D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.373 Goal= None Shift= 0.000 GapD= 1.373 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.52D-04 MaxDP=4.13D-02 OVMax= 3.40D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.52D-04 CP: 9.99D-01 E= -2856.96515774192 Delta-E= -0.089013668587 Rises=F Damp=F DIIS: error= 5.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96515774192 IErMin= 2 ErrMin= 5.50D-04 ErrMax= 5.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 4.89D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.50D-03 Coeff-Com: -0.437D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.435D-01 0.104D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.79D-05 MaxDP=8.93D-03 DE=-8.90D-02 OVMax= 8.29D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.32D-05 CP: 9.99D-01 1.07D+00 E= -2856.96494602571 Delta-E= 0.000211716209 Rises=F Damp=F DIIS: error= 9.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96515774192 IErMin= 2 ErrMin= 5.50D-04 ErrMax= 9.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-03 BMatP= 1.28D-03 IDIUse=3 WtCom= 2.47D-01 WtEn= 7.53D-01 Coeff-Com: -0.478D-01 0.632D+00 0.416D+00 Coeff-En: 0.000D+00 0.541D+00 0.459D+00 Coeff: -0.118D-01 0.563D+00 0.448D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.36D-05 MaxDP=6.65D-03 DE= 2.12D-04 OVMax= 7.64D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.81D-05 CP: 9.99D-01 1.08D+00 3.95D-01 E= -2856.96655703103 Delta-E= -0.001611005322 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96655703103 IErMin= 4 ErrMin= 3.06D-04 ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 1.28D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.184D-01 0.197D+00 0.266D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.591D-01 0.941D+00 Coeff: -0.184D-01 0.197D+00 0.266D+00 0.556D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.06D-03 DE=-1.61D-03 OVMax= 3.58D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.06D-05 CP: 9.99D-01 1.09D+00 5.14D-01 6.82D-01 E= -2856.96669788726 Delta-E= -0.000140856226 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96669788726 IErMin= 5 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.653D-02 0.569D-01 0.131D+00 0.381D+00 0.437D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.622D-01 0.938D+00 Coeff: -0.652D-02 0.569D-01 0.131D+00 0.381D+00 0.438D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=8.22D-04 DE=-1.41D-04 OVMax= 1.18D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96669869205 Delta-E= -0.000000804792 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96669869205 IErMin= 1 ErrMin= 7.52D-05 ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-06 BMatP= 8.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=8.22D-04 DE=-8.05D-07 OVMax= 6.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.96670208892 Delta-E= -0.000003396868 Rises=F Damp=F DIIS: error= 5.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96670208892 IErMin= 2 ErrMin= 5.84D-05 ErrMax= 5.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-06 BMatP= 8.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D+00 0.577D+00 Coeff: 0.423D+00 0.577D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=5.96D-04 DE=-3.40D-06 OVMax= 8.26D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.30D-06 CP: 1.00D+00 9.82D-01 E= -2856.96670309985 Delta-E= -0.000001010931 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96670309985 IErMin= 3 ErrMin= 5.75D-05 ErrMax= 5.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-06 BMatP= 5.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-01 0.463D+00 0.523D+00 Coeff: 0.145D-01 0.463D+00 0.523D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=3.16D-04 DE=-1.01D-06 OVMax= 4.62D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.55D-07 CP: 1.00D+00 9.99D-01 5.42D-01 E= -2856.96670623987 Delta-E= -0.000003140027 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96670623987 IErMin= 4 ErrMin= 6.27D-06 ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 4.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-02 0.267D+00 0.322D+00 0.415D+00 Coeff: -0.389D-02 0.267D+00 0.322D+00 0.415D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=3.17D-05 DE=-3.14D-06 OVMax= 5.79D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.00D+00 5.51D-01 4.77D-01 E= -2856.96670634561 Delta-E= -0.000000105741 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96670634561 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.116D+00 0.141D+00 0.220D+00 0.525D+00 Coeff: -0.279D-02 0.116D+00 0.141D+00 0.220D+00 0.525D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=5.15D-06 DE=-1.06D-07 OVMax= 7.22D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.19D-08 CP: 1.00D+00 1.00D+00 5.50D-01 4.80D-01 7.09D-01 E= -2856.96670634882 Delta-E= -0.000000003209 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96670634882 IErMin= 6 ErrMin= 3.91D-07 ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 3.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.355D-01 0.436D-01 0.750D-01 0.252D+00 0.595D+00 Coeff: -0.105D-02 0.355D-01 0.436D-01 0.750D-01 0.252D+00 0.595D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=2.10D-06 DE=-3.21D-09 OVMax= 3.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.00D+00 5.50D-01 4.87D-01 7.37D-01 CP: 8.72D-01 E= -2856.96670634904 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96670634904 IErMin= 7 ErrMin= 2.74D-07 ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.522D-03 0.864D-03 0.573D-02 0.576D-01 0.356D+00 Coeff-Com: 0.579D+00 Coeff: -0.130D-03 0.522D-03 0.864D-03 0.573D-02 0.576D-01 0.356D+00 Coeff: 0.579D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.44D-06 DE=-2.22D-10 OVMax= 2.29D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.07D-09 CP: 1.00D+00 1.00D+00 5.50D-01 4.89D-01 7.53D-01 CP: 9.22D-01 7.35D-01 E= -2856.96670634909 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96670634909 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 5.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-04-0.543D-02-0.651D-02-0.837D-02-0.251D-02 0.141D+00 Coeff-Com: 0.389D+00 0.493D+00 Coeff: 0.810D-04-0.543D-02-0.651D-02-0.837D-02-0.251D-02 0.141D+00 Coeff: 0.389D+00 0.493D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.59D-09 MaxDP=5.21D-07 DE=-4.37D-11 OVMax= 7.81D-07 SCF Done: E(RB3LYP) = -2856.96670635 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0086 KE= 2.832546760422D+03 PE=-2.219778211310D+04 EE= 8.755436376899D+03 Leave Link 502 at Sat Mar 29 10:43:27 2014, MaxMem= 1048576000 cpu: 3144.0 (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 10:43:28 2014, MaxMem= 1048576000 cpu: 6.1 (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 10:43:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:44:43 2014, MaxMem= 1048576000 cpu: 601.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.78550990D+00 3.66353394D-01-3.59705124D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001961713 0.001031481 0.000352385 2 6 0.000332963 -0.000201132 0.000314890 3 6 0.001040146 -0.000495091 0.000921674 4 6 -0.001437148 -0.002330371 -0.001915179 5 6 0.001000051 -0.000022453 0.000313235 6 1 0.000284982 0.000602577 -0.000822782 7 1 -0.000782244 0.000415873 0.000031523 8 1 -0.000230792 0.000204258 0.000399040 9 1 -0.000687484 -0.000773590 0.000286668 10 8 -0.001234640 0.000109119 0.000058642 11 8 0.001820836 0.001593597 -0.001812815 12 8 -0.000538703 -0.000264903 -0.000942396 13 1 0.000845627 -0.000090107 0.000917286 14 8 0.000671297 0.001584786 0.001285109 15 1 0.000218997 0.000241503 -0.000067396 16 6 -0.000441300 0.000092667 -0.002336841 17 8 0.000316909 -0.001359582 0.002076589 18 8 0.000074928 0.000027446 0.000705594 19 6 0.000880814 0.000543017 0.000415860 20 1 0.000172739 -0.000214718 0.000310746 21 1 -0.001169620 0.000090941 -0.000818187 22 1 0.001003606 -0.000656137 -0.000120518 23 6 -0.005403540 0.003479077 -0.001444772 24 6 0.000722205 0.001820547 0.001691271 25 6 0.001289724 -0.000645009 -0.001614383 26 6 0.000943129 0.001757611 -0.001909257 27 6 0.001228012 -0.002764344 0.001789464 28 1 -0.000498281 -0.001959387 0.000434288 29 1 -0.000121509 0.000896973 -0.001001809 30 1 -0.001187932 0.000366810 0.000399424 31 1 0.001195053 0.001079925 -0.000115062 32 1 0.000138813 0.001026622 0.000144884 33 8 0.000914367 -0.000164314 -0.000988546 34 8 -0.003516818 -0.001390176 -0.001937110 35 8 0.001252868 -0.002341344 0.001531259 36 1 -0.002520446 0.001270549 -0.001302955 37 8 -0.000281210 -0.001165051 0.001489083 38 1 0.000937101 0.000437822 -0.000065634 39 6 0.015864054 -0.003601544 0.008930757 40 8 -0.004171840 -0.000384082 -0.003486960 41 8 -0.008122401 0.000706976 -0.002118766 42 6 -0.000234317 0.000893617 -0.000225705 43 1 0.000320639 -0.000062495 -0.000687540 44 1 0.000247016 -0.000048164 0.000643692 45 1 -0.000387111 -0.000388637 -0.000253525 46 6 0.001368387 0.000730437 -0.002955183 47 6 -0.002651408 0.000047262 -0.001170423 48 6 -0.000100625 0.001400431 0.001639069 49 6 -0.002048456 -0.003200977 0.004982160 50 6 0.000239365 0.001523866 0.000840373 51 1 0.000617357 -0.000562877 0.000260031 52 1 0.000043458 -0.000938108 -0.000319158 53 1 -0.000769382 0.001000569 -0.001217578 54 1 -0.000363962 0.000552689 -0.000288452 55 1 0.000345773 0.000206949 0.000647726 56 8 0.001755681 -0.001584091 0.002193992 57 8 0.000965569 -0.000567285 -0.000489516 58 8 -0.000309664 -0.000707968 -0.001386964 59 1 0.000581003 -0.000064881 -0.000564715 60 8 0.002534126 0.000482225 -0.002263248 61 1 -0.001209790 -0.000039799 -0.001166992 62 6 -0.006031975 -0.000849134 0.003677327 63 8 0.002195760 0.001334623 -0.000814560 64 8 0.003255819 0.000996235 -0.001640982 65 6 -0.000023927 -0.000862480 -0.000166056 66 1 0.000199991 0.000405792 -0.000488829 67 1 -0.000629631 0.000070112 0.000020495 68 1 0.000435644 0.000073501 0.000504794 69 6 0.000261788 -0.001051152 0.000980631 70 6 -0.001075254 0.000783730 0.001628990 71 6 0.000304780 -0.000331740 -0.000480291 72 6 -0.000621803 -0.000352293 -0.000089791 73 6 0.000895277 0.001171845 -0.000143993 74 1 0.000113428 -0.000100051 0.000680825 75 1 -0.000271076 0.000657235 -0.000405681 76 1 0.000466597 0.000015990 0.000708755 77 1 0.000111641 -0.000721634 0.000267255 78 1 -0.000436312 -0.000023664 -0.000216893 79 8 0.000406490 0.000906984 -0.000258922 80 8 0.000182370 0.000223853 0.000017558 81 1 0.000645395 -0.000134344 -0.000049151 82 8 0.000143400 0.000111810 -0.000010779 83 1 -0.000017990 0.000085934 -0.000259868 84 8 -0.000471106 -0.000499046 0.000243235 85 1 0.000760665 0.001174200 -0.000247149 86 6 -0.000137987 0.004054606 -0.001967861 87 8 -0.001612775 -0.002057662 -0.000275348 88 8 -0.000092643 -0.001661802 0.000153745 89 1 0.001258177 -0.000651053 0.000436199 ------------------------------------------------------------------- Cartesian Forces: Max 0.015864054 RMS 0.001795998 Leave Link 716 at Sat Mar 29 10:44:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004472623 RMS 0.000933134 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 = .93313D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 31 30 ITU= 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 ITU= 0 0 -1 1 0 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 -0.95149. Iteration 1 RMS(Cart)= 0.14806288 RMS(Int)= 0.00430182 Iteration 2 RMS(Cart)= 0.00873515 RMS(Int)= 0.00010548 Iteration 3 RMS(Cart)= 0.00012223 RMS(Int)= 0.00001164 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001164 ITry= 1 IFail=0 DXMaxC= 6.50D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53564 -0.00033 -0.00123 0.00000 -0.00123 2.53441 R2 2.58016 0.00009 0.00091 0.00000 0.00091 2.58108 R3 2.84832 0.00062 0.00178 0.00000 0.00178 2.85011 R4 2.90792 -0.00051 -0.00201 0.00000 -0.00201 2.90590 R5 2.07134 0.00062 0.00214 0.00000 0.00214 2.07348 R6 2.69117 0.00046 0.00121 0.00000 0.00121 2.69238 R7 2.67226 0.00174 0.00220 0.00000 0.00220 2.67446 R8 2.89463 0.00162 0.00503 0.00000 0.00503 2.89966 R9 2.07525 0.00094 0.00295 0.00000 0.00295 2.07820 R10 2.66597 -0.00019 -0.00155 0.00000 -0.00155 2.66442 R11 2.83582 0.00112 0.00234 0.00000 0.00234 2.83816 R12 2.07326 0.00069 0.00264 0.00000 0.00264 2.07590 R13 2.72574 -0.00222 -0.00821 0.00000 -0.00821 2.71753 R14 2.04826 0.00039 0.00128 0.00000 0.00128 2.04954 R15 2.71690 0.00020 0.00182 0.00000 0.00182 2.71872 R16 1.84906 0.00038 0.00111 0.00000 0.00111 1.85017 R17 1.83377 -0.00030 -0.00058 0.00000 -0.00058 1.83319 R18 2.54066 0.00242 0.00349 0.00000 0.00349 2.54415 R19 2.28677 0.00039 0.00068 0.00000 0.00068 2.28744 R20 2.72258 0.00068 0.00205 0.00000 0.00205 2.72463 R21 2.06204 0.00032 0.00105 0.00000 0.00105 2.06310 R22 2.06394 0.00128 0.00371 0.00000 0.00371 2.06765 R23 2.05810 0.00083 0.00106 0.00000 0.00106 2.05917 R24 2.91394 -0.00222 -0.00513 0.00000 -0.00513 2.90880 R25 2.06757 0.00026 -0.00095 0.00000 -0.00095 2.06662 R26 2.69511 0.00186 0.00700 0.00000 0.00700 2.70210 R27 2.87478 0.00115 -0.00044 0.00000 -0.00044 2.87434 R28 2.92997 -0.00126 -0.00280 0.00000 -0.00280 2.92717 R29 2.06371 0.00047 0.00369 0.00000 0.00369 2.06740 R30 2.65769 0.00098 0.00418 0.00000 0.00418 2.66187 R31 2.69542 -0.00257 -0.01090 0.00000 -0.01090 2.68451 R32 2.89996 -0.00092 -0.00483 0.00000 -0.00483 2.89513 R33 2.07313 0.00095 0.00284 0.00000 0.00284 2.07597 R34 2.68160 0.00034 0.00185 0.00000 0.00185 2.68345 R35 2.95386 0.00107 0.00698 0.00000 0.00698 2.96084 R36 2.06229 0.00109 0.00280 0.00000 0.00280 2.06509 R37 2.71452 -0.00170 -0.00690 0.00000 -0.00690 2.70763 R38 2.05746 -0.00089 -0.00255 0.00000 -0.00255 2.05491 R39 2.71150 0.00004 -0.00714 0.00000 -0.00714 2.70436 R40 1.84020 -0.00277 -0.00575 0.00000 -0.00575 1.83445 R41 1.84448 -0.00047 -0.00118 0.00000 -0.00118 1.84331 R42 2.52826 0.00106 0.00096 0.00000 0.00096 2.52922 R43 2.29039 0.00292 0.00239 0.00000 0.00239 2.29278 R44 2.72350 -0.00025 -0.00263 0.00000 -0.00263 2.72086 R45 2.05730 0.00075 0.00217 0.00000 0.00217 2.05947 R46 2.06317 0.00058 0.00177 0.00000 0.00177 2.06494 R47 2.06369 0.00049 0.00142 0.00000 0.00142 2.06511 R48 2.90243 0.00242 0.00186 0.00000 0.00185 2.90429 R49 2.07368 0.00028 -0.00103 0.00000 -0.00103 2.07265 R50 2.69644 0.00193 0.01163 0.00000 0.01163 2.70808 R51 2.87408 0.00131 0.00099 0.00000 0.00099 2.87507 R52 2.93258 0.00053 0.00033 0.00000 0.00033 2.93291 R53 2.06318 0.00048 0.00204 0.00000 0.00204 2.06521 R54 2.70248 -0.00100 -0.00051 0.00000 -0.00051 2.70197 R55 2.65289 0.00162 0.00173 0.00000 0.00173 2.65462 R56 2.89733 0.00035 0.00430 0.00000 0.00430 2.90163 R57 2.07281 0.00081 0.00173 0.00000 0.00173 2.07454 R58 2.66936 0.00185 0.00484 0.00000 0.00484 2.67420 R59 2.94713 0.00160 0.01529 0.00000 0.01529 2.96242 R60 2.06397 0.00076 -0.00110 0.00000 -0.00110 2.06286 R61 2.70321 -0.00369 -0.01229 0.00000 -0.01229 2.69092 R62 2.06202 0.00044 0.00334 0.00000 0.00334 2.06536 R63 2.69795 0.00087 0.00246 0.00000 0.00246 2.70041 R64 1.83943 0.00056 0.00119 0.00000 0.00119 1.84062 R65 1.83413 -0.00041 -0.00181 0.00000 -0.00181 1.83232 R66 2.53521 0.00077 0.00425 0.00000 0.00425 2.53946 R67 2.28965 -0.00022 -0.00183 0.00000 -0.00183 2.28783 R68 2.72816 -0.00032 -0.00141 0.00000 -0.00141 2.72674 R69 2.06268 0.00065 0.00183 0.00000 0.00183 2.06452 R70 2.06251 0.00062 0.00175 0.00000 0.00175 2.06426 R71 2.05716 0.00067 0.00186 0.00000 0.00186 2.05902 R72 2.92673 -0.00038 -0.00094 0.00000 -0.00094 2.92580 R73 2.06988 0.00054 0.00151 0.00000 0.00151 2.07139 R74 2.70302 0.00087 0.00046 0.00000 0.00046 2.70347 R75 2.91970 0.00164 0.00317 0.00000 0.00317 2.92286 R76 2.91933 -0.00091 -0.00302 0.00000 -0.00302 2.91631 R77 2.07015 0.00044 0.00134 0.00000 0.00134 2.07149 R78 2.75619 0.00052 -0.00071 0.00000 -0.00071 2.75549 R79 2.59271 0.00064 0.00116 0.00000 0.00116 2.59386 R80 2.90425 0.00081 0.00346 0.00000 0.00346 2.90771 R81 2.07374 0.00065 0.00246 0.00000 0.00246 2.07620 R82 2.68955 0.00010 -0.00012 0.00000 -0.00012 2.68943 R83 2.90118 0.00129 -0.00033 0.00000 -0.00033 2.90085 R84 2.06916 0.00077 0.00232 0.00000 0.00232 2.07148 R85 2.67365 0.00002 -0.00023 0.00000 -0.00023 2.67342 R86 2.06941 0.00064 0.00172 0.00000 0.00172 2.07114 R87 1.84432 0.00010 -0.00024 0.00000 -0.00024 1.84408 R88 1.83534 -0.00020 -0.00056 0.00000 -0.00056 1.83478 R89 1.85132 -0.00029 -0.00038 0.00000 -0.00038 1.85094 R90 2.53420 -0.00090 -0.00313 0.00000 -0.00313 2.53107 R91 2.28410 0.00120 0.00211 0.00000 0.00211 2.28621 R92 1.85768 0.00044 0.00092 0.00000 0.00092 1.85861 A1 2.16990 -0.00056 -0.00158 0.00000 -0.00158 2.16831 A2 2.10826 0.00189 0.00650 0.00000 0.00650 2.11477 A3 2.00475 -0.00134 -0.00505 0.00000 -0.00505 1.99970 A4 1.87694 0.00093 0.00562 0.00000 0.00562 1.88256 A5 1.95526 -0.00070 -0.00061 0.00000 -0.00061 1.95465 A6 2.00539 -0.00056 -0.01047 0.00000 -0.01047 1.99492 A7 1.89973 -0.00074 -0.00600 0.00000 -0.00600 1.89373 A8 1.83365 -0.00009 0.00630 0.00000 0.00630 1.83994 A9 1.88681 0.00115 0.00551 0.00000 0.00551 1.89232 A10 1.88490 0.00015 0.00408 0.00000 0.00408 1.88898 A11 1.86681 0.00023 0.00214 0.00000 0.00214 1.86895 A12 1.98138 -0.00062 -0.00408 0.00000 -0.00408 1.97730 A13 1.88192 0.00002 0.00015 0.00000 0.00015 1.88207 A14 1.88552 0.00018 0.00144 0.00000 0.00143 1.88695 A15 1.95977 0.00007 -0.00329 0.00000 -0.00329 1.95648 A16 1.92610 -0.00014 0.00062 0.00000 0.00062 1.92672 A17 1.87201 0.00050 0.00014 0.00000 0.00014 1.87215 A18 1.85575 -0.00051 -0.00098 0.00000 -0.00098 1.85477 A19 1.92221 -0.00041 -0.00591 0.00000 -0.00591 1.91630 A20 1.95798 0.00085 0.00703 0.00000 0.00703 1.96500 A21 1.92686 -0.00031 -0.00098 0.00000 -0.00098 1.92588 A22 2.12148 0.00005 0.00171 0.00000 0.00171 2.12319 A23 2.06006 -0.00017 -0.00172 0.00000 -0.00172 2.05834 A24 2.10119 0.00012 -0.00032 0.00000 -0.00032 2.10086 A25 2.03281 0.00120 0.00367 0.00000 0.00367 2.03648 A26 2.11131 -0.00023 -0.00110 0.00000 -0.00110 2.11021 A27 1.86047 0.00114 0.00175 0.00000 0.00175 1.86221 A28 1.87862 -0.00011 0.00047 0.00000 0.00047 1.87910 A29 2.08080 0.00160 0.00541 0.00000 0.00542 2.08622 A30 2.10647 -0.00027 -0.00158 0.00000 -0.00157 2.10489 A31 2.09591 -0.00133 -0.00390 0.00000 -0.00390 2.09201 A32 2.15782 0.00044 -0.00455 0.00000 -0.00455 2.15327 A33 1.83158 -0.00039 -0.00228 0.00000 -0.00228 1.82930 A34 1.94715 -0.00086 -0.00587 0.00000 -0.00587 1.94128 A35 1.94025 0.00132 0.00686 0.00000 0.00686 1.94710 A36 1.90576 0.00011 -0.00015 0.00000 -0.00015 1.90561 A37 1.92718 -0.00059 -0.00222 0.00000 -0.00222 1.92496 A38 1.91060 0.00035 0.00326 0.00000 0.00326 1.91387 A39 1.88954 0.00042 0.00897 0.00000 0.00897 1.89851 A40 1.90755 -0.00083 -0.00047 0.00000 -0.00047 1.90708 A41 1.95466 -0.00076 -0.00666 0.00000 -0.00666 1.94800 A42 1.91185 0.00063 0.00432 0.00000 0.00432 1.91617 A43 1.85457 -0.00087 -0.00638 0.00000 -0.00639 1.84818 A44 1.94401 0.00143 0.00061 0.00000 0.00061 1.94462 A45 1.93851 -0.00057 -0.00442 0.00000 -0.00442 1.93409 A46 1.97598 0.00016 -0.00074 0.00000 -0.00074 1.97525 A47 1.85607 0.00079 0.00073 0.00000 0.00072 1.85680 A48 1.83330 0.00074 -0.00020 0.00000 -0.00020 1.83310 A49 1.89919 0.00076 0.00566 0.00000 0.00566 1.90485 A50 1.96115 -0.00190 -0.00088 0.00000 -0.00088 1.96027 A51 1.91137 0.00042 0.00505 0.00000 0.00505 1.91642 A52 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0.62716 D180 3.13451 -0.00141 -0.02596 0.00000 -0.02596 3.10855 D181 -0.02037 0.00177 0.03622 0.00000 0.03622 0.01584 D182 -1.07294 0.00006 0.00345 0.00000 0.00345 -1.06949 D183 1.03370 0.00004 0.00300 0.00000 0.00300 1.03670 D184 3.12078 0.00002 0.00302 0.00000 0.00302 3.12380 D185 -2.57563 0.00080 0.00589 0.00000 0.00589 -2.56974 D186 1.59397 -0.00021 0.00098 0.00000 0.00098 1.59495 D187 -0.49307 -0.00020 0.00047 0.00000 0.00047 -0.49260 D188 1.68823 0.00090 0.00487 0.00000 0.00487 1.69310 D189 -0.42536 -0.00012 -0.00004 0.00000 -0.00004 -0.42539 D190 -2.51239 -0.00011 -0.00056 0.00000 -0.00056 -2.51295 D191 -0.51708 0.00031 0.00539 0.00000 0.00539 -0.51168 D192 -2.63066 -0.00070 0.00049 0.00000 0.00049 -2.63018 D193 1.56549 -0.00069 -0.00003 0.00000 -0.00003 1.56546 D194 -0.69314 0.00076 0.00777 0.00000 0.00777 -0.68537 D195 -2.74483 0.00082 0.00751 0.00000 0.00751 -2.73732 D196 1.54280 -0.00032 0.00446 0.00000 0.00446 1.54726 D197 2.42604 0.00138 0.03168 0.00000 0.03168 2.45773 D198 -0.72030 0.00005 0.00890 0.00000 0.00890 -0.71140 D199 -1.78456 0.00072 0.02987 0.00000 0.02987 -1.75469 D200 1.35229 -0.00062 0.00708 0.00000 0.00708 1.35937 D201 0.19136 0.00164 0.03221 0.00000 0.03221 0.22356 D202 -2.95499 0.00030 0.00943 0.00000 0.00943 -2.94556 D203 1.62020 0.00011 -0.00944 0.00000 -0.00944 1.61076 D204 -0.47321 -0.00012 -0.01151 0.00000 -0.01151 -0.48472 D205 -2.55081 0.00021 -0.00749 0.00000 -0.00749 -2.55830 D206 -0.44059 -0.00007 -0.01293 0.00000 -0.01293 -0.45352 D207 -2.53400 -0.00030 -0.01500 0.00000 -0.01500 -2.54900 D208 1.67159 0.00003 -0.01098 0.00000 -0.01098 1.66061 D209 -2.54619 0.00025 -0.01142 0.00000 -0.01142 -2.55762 D210 1.64358 0.00002 -0.01349 0.00000 -0.01349 1.63009 D211 -0.43401 0.00035 -0.00948 0.00000 -0.00948 -0.44349 D212 1.17130 -0.00019 -0.00129 0.00000 -0.00129 1.17001 D213 -0.91612 0.00005 -0.00281 0.00000 -0.00281 -0.91893 D214 -2.95653 0.00025 0.00013 0.00000 0.00013 -2.95640 D215 0.54482 0.00054 0.02965 0.00000 0.02965 0.57448 D216 2.68040 0.00030 0.02815 0.00000 0.02815 2.70855 D217 -1.56836 0.00011 0.02769 0.00000 0.02769 -1.54066 D218 -0.63296 0.00045 0.02106 0.00000 0.02106 -0.61189 D219 1.39826 0.00007 0.02165 0.00000 0.02165 1.41991 D220 -2.87459 -0.00036 0.01942 0.00000 0.01942 -2.85517 D221 1.45606 0.00041 0.02062 0.00000 0.02062 1.47668 D222 -2.79591 0.00003 0.02120 0.00000 0.02120 -2.77471 D223 -0.78557 -0.00039 0.01897 0.00000 0.01897 -0.76660 D224 -2.71639 0.00053 0.02124 0.00000 0.02124 -2.69515 D225 -0.68518 0.00015 0.02182 0.00000 0.02182 -0.66336 D226 1.32516 -0.00027 0.01960 0.00000 0.01960 1.34476 D227 -2.92075 -0.00011 -0.02343 0.00000 -0.02343 -2.94418 D228 -0.79692 -0.00035 -0.02118 0.00000 -0.02117 -0.81810 D229 1.30214 0.00013 -0.01862 0.00000 -0.01862 1.28353 D230 -0.99480 -0.00013 -0.01869 0.00000 -0.01869 -1.01349 D231 1.08856 -0.00018 -0.01508 0.00000 -0.01508 1.07348 D232 -3.10891 -0.00049 -0.01870 0.00000 -0.01870 -3.12761 D233 -3.02407 -0.00013 -0.01905 0.00000 -0.01905 -3.04312 D234 -0.94070 -0.00018 -0.01544 0.00000 -0.01544 -0.95615 D235 1.14501 -0.00049 -0.01906 0.00000 -0.01906 1.12595 D236 1.21387 -0.00030 -0.01551 0.00000 -0.01551 1.19837 D237 -2.98595 -0.00035 -0.01190 0.00000 -0.01190 -2.99785 D238 -0.90024 -0.00067 -0.01552 0.00000 -0.01552 -0.91575 D239 1.11346 -0.00053 -0.00999 0.00000 -0.00999 1.10347 D240 -1.09041 -0.00101 -0.01480 0.00000 -0.01480 -1.10521 D241 3.13522 -0.00088 -0.01185 0.00000 -0.01185 3.12337 D242 -0.01400 0.00059 -0.00180 0.00000 -0.00180 -0.01580 D243 3.13231 0.00191 0.02074 0.00000 0.02074 -3.13014 Item Value Threshold Converged? Maximum Force 0.004473 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.650099 0.001800 NO RMS Displacement 0.149018 0.001200 NO Predicted change in Energy=-1.290118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:44:44 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -7.481154 -0.166228 0.980266 2 6 0 -5.962060 -0.002541 -0.838699 3 6 0 -6.688072 1.284866 -1.263111 4 6 0 -8.193317 1.080979 -1.045946 5 6 0 -8.449230 0.464841 0.299622 6 1 0 -6.517515 1.411193 -2.342173 7 1 0 -8.667282 2.070613 -1.098196 8 1 0 -9.423281 0.555472 0.767922 9 1 0 -6.340284 -0.823079 -1.461274 10 8 0 -6.202014 -0.324515 0.528288 11 8 0 -4.563467 0.019493 -1.054150 12 8 0 -6.288543 2.418860 -0.526631 13 1 0 -5.435923 2.714727 -0.906199 14 8 0 -8.647870 0.251133 -2.128875 15 1 0 -9.494242 -0.141670 -1.863504 16 6 0 -7.734529 -0.729907 2.356045 17 8 0 -7.048497 -1.813364 2.765953 18 8 0 -8.538059 -0.209486 3.096803 19 6 0 -6.421778 -2.744473 1.860922 20 1 0 -6.416975 -3.695135 2.397693 21 1 0 -7.002897 -2.854289 0.940373 22 1 0 -5.403385 -2.442669 1.617701 23 6 0 -2.380906 -0.451926 -0.212392 24 6 0 -0.955287 1.349062 -0.776814 25 6 0 -1.825453 2.163743 0.212367 26 6 0 -3.309381 1.904886 -0.067062 27 6 0 -3.658263 0.379099 0.004670 28 1 0 -1.823933 -0.493409 0.727840 29 1 0 -1.615625 3.230030 0.051656 30 1 0 -3.900292 2.442993 0.678239 31 1 0 -4.096269 0.133137 0.969096 32 1 0 -0.756933 1.925085 -1.685515 33 8 0 -1.580577 0.168043 -1.222193 34 8 0 0.273042 1.091134 -0.111427 35 8 0 -1.594985 1.804583 1.566745 36 1 0 -0.632006 1.746809 1.674853 37 8 0 -3.633826 2.448687 -1.352354 38 1 0 -3.754957 1.682163 -1.943321 39 6 0 -2.704992 -1.894729 -0.568539 40 8 0 -2.104390 -2.320732 -1.686186 41 8 0 -3.411060 -2.585727 0.135768 42 6 0 -2.359117 -3.695495 -2.030012 43 1 0 -1.804337 -3.870520 -2.951592 44 1 0 -2.008892 -4.357981 -1.234717 45 1 0 -3.428675 -3.856255 -2.186325 46 6 0 2.637721 1.007386 -0.499608 47 6 0 3.531828 -0.979068 0.423837 48 6 0 2.669590 -1.686351 -0.655558 49 6 0 1.247378 -1.107734 -0.641341 50 6 0 1.269004 0.437525 -0.904436 51 1 0 3.344864 0.801704 -1.312388 52 1 0 2.611058 -2.748837 -0.385627 53 1 0 0.652694 -1.597179 -1.414925 54 1 0 1.093596 0.643919 -1.963282 55 1 0 3.454632 -1.495591 1.383836 56 8 0 3.080627 0.350424 0.694491 57 8 0 4.862504 -0.957483 -0.025832 58 8 0 3.198553 -1.525751 -1.958240 59 1 0 4.068173 -1.964457 -1.960200 60 8 0 0.645577 -1.427847 0.608883 61 1 0 0.711325 -0.641750 1.172706 62 6 0 2.594559 2.518615 -0.329196 63 8 0 3.252697 2.945052 0.762076 64 8 0 2.060113 3.244726 -1.137183 65 6 0 3.276282 4.376314 0.943690 66 1 0 3.779719 4.857349 0.101846 67 1 0 2.258331 4.764662 1.022463 68 1 0 3.825475 4.540756 1.870270 69 6 0 7.138943 -1.741385 0.219474 70 6 0 7.531233 0.529266 -0.512557 71 6 0 6.764408 1.168647 0.664206 72 6 0 6.281791 0.106286 1.667225 73 6 0 5.886938 -1.188489 0.943293 74 1 0 7.647062 -2.432248 0.902138 75 1 0 5.893329 1.702986 0.260722 76 1 0 7.134251 -0.132612 2.313641 77 1 0 5.532779 -1.927715 1.670845 78 1 0 6.843760 0.316609 -1.339464 79 8 0 8.111942 -0.735615 -0.077785 80 8 0 8.543929 1.322388 -0.991589 81 1 0 8.897236 1.816668 -0.227957 82 8 0 7.647071 2.086789 1.299324 83 1 0 7.232493 2.349971 2.136913 84 8 0 5.282974 0.627473 2.522878 85 1 0 4.507849 0.869063 1.974987 86 6 0 6.798414 -2.546311 -1.056634 87 8 0 7.654314 -2.328299 -2.063539 88 8 0 5.872025 -3.320242 -1.137067 89 1 0 8.310232 -1.671601 -1.738187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1341774 0.0223882 0.0211674 Leave Link 202 at Sat Mar 29 10:44:44 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7762.4269764706 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 10:44:44 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 696 707 719 726 733 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:44:48 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:44:48 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000266 -0.000265 0.000097 Rot= 1.000000 -0.000008 -0.000006 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.005662 0.004200 -0.001320 Rot= 1.000000 0.000174 0.000114 0.000198 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.85D-02 Max alpha theta= 4.505 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 10:44:51 2014, MaxMem= 1048576000 cpu: 28.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.96853622085 DIIS: error= 6.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96853622085 IErMin= 1 ErrMin= 6.84D-05 ErrMax= 6.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-06 BMatP= 8.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 19.007 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=1.29D-03 OVMax= 3.42D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.96851875415 Delta-E= 0.000017466702 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96853622085 IErMin= 2 ErrMin= 4.05D-05 ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 8.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D+00 0.773D+00 Coeff: 0.227D+00 0.773D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=4.02D-04 DE= 1.75D-05 OVMax= 4.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96855845451 Delta-E= -0.000039700362 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96855845451 IErMin= 1 ErrMin= 6.83D-05 ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 9.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=4.02D-04 DE=-3.97D-05 OVMax= 9.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.96855798489 Delta-E= 0.000000469614 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96855845451 IErMin= 1 ErrMin= 6.83D-05 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 9.47D-06 IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01 Coeff-Com: 0.535D+00 0.465D+00 Coeff-En: 0.518D+00 0.482D+00 Coeff: 0.526D+00 0.474D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=8.70D-04 DE= 4.70D-07 OVMax= 1.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.67D-06 CP: 1.00D+00 9.65D-01 E= -2856.96856439617 Delta-E= -0.000006411279 Rises=F Damp=F DIIS: error= 8.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96856439617 IErMin= 1 ErrMin= 6.83D-05 ErrMax= 8.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 9.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-01 0.336D+00 0.639D+00 Coeff: 0.242D-01 0.336D+00 0.639D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=3.53D-04 DE=-6.41D-06 OVMax= 4.88D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.51D-07 CP: 1.00D+00 9.85D-01 6.61D-01 E= -2856.96856650641 Delta-E= -0.000002110235 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96856650641 IErMin= 4 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-02 0.205D+00 0.426D+00 0.375D+00 Coeff: -0.583D-02 0.205D+00 0.426D+00 0.375D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=7.13D-05 DE=-2.11D-06 OVMax= 9.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 9.86D-01 6.76D-01 4.01D-01 E= -2856.96856673383 Delta-E= -0.000000227419 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96856673383 IErMin= 5 ErrMin= 4.15D-07 ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-10 BMatP= 3.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.851D-01 0.178D+00 0.162D+00 0.579D+00 Coeff: -0.269D-02 0.851D-01 0.178D+00 0.162D+00 0.579D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=3.20D-06 DE=-2.27D-07 OVMax= 3.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.14D-08 CP: 1.00D+00 9.86D-01 6.76D-01 4.06D-01 8.57D-01 E= -2856.96856673452 Delta-E= -0.000000000693 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96856673452 IErMin= 6 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 7.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-03 0.104D-01 0.221D-01 0.217D-01 0.307D+00 0.639D+00 Coeff: -0.428D-03 0.104D-01 0.221D-01 0.217D-01 0.307D+00 0.639D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.41D-06 DE=-6.93D-10 OVMax= 2.82D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 9.86D-01 6.76D-01 4.06D-01 8.97D-01 CP: 7.90D-01 E= -2856.96856673453 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96856673453 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-04-0.568D-03-0.898D-03 0.128D-03 0.135D+00 0.383D+00 Coeff-Com: 0.484D+00 Coeff: -0.525D-04-0.568D-03-0.898D-03 0.128D-03 0.135D+00 0.383D+00 Coeff: 0.484D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.64D-09 MaxDP=6.59D-07 DE=-5.46D-12 OVMax= 1.49D-06 SCF Done: E(RB3LYP) = -2856.96856673 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0086 KE= 2.832477031157D+03 PE=-2.221711663472D+04 EE= 8.765244060353D+03 Leave Link 502 at Sat Mar 29 10:49:53 2014, MaxMem= 1048576000 cpu: 2404.0 (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 10:49:54 2014, MaxMem= 1048576000 cpu: 6.2 (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 10:49:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:51:23 2014, MaxMem= 1048576000 cpu: 717.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.08319390D+00 1.89752564D-01-2.82803400D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178842 -0.000250451 0.000322807 2 6 -0.000253380 -0.000462206 0.000109395 3 6 0.000031041 -0.000025111 -0.000212221 4 6 0.000110127 0.000009298 -0.000397615 5 6 -0.000047627 0.000105601 0.000204754 6 1 -0.000072931 0.000069772 0.000040277 7 1 -0.000157143 -0.000036151 0.000067188 8 1 0.000015959 0.000028806 0.000049224 9 1 0.000025084 -0.000101046 0.000201706 10 8 -0.000289482 0.000131584 -0.000059568 11 8 0.000473189 0.000619605 -0.000055287 12 8 0.000069681 0.000032436 -0.000257382 13 1 0.000116308 -0.000027335 0.000207627 14 8 0.000150938 0.000073901 0.000300321 15 1 -0.000035011 -0.000006841 -0.000081761 16 6 -0.000068106 0.000444051 -0.000498232 17 8 0.000278995 -0.000230428 0.000398347 18 8 -0.000198330 -0.000005834 0.000029141 19 6 -0.000112667 0.000020332 -0.000214441 20 1 0.000056273 -0.000075507 -0.000003963 21 1 0.000032178 -0.000048536 0.000027885 22 1 0.000068404 -0.000074862 0.000036407 23 6 -0.000451521 0.000641763 -0.000311018 24 6 -0.000029708 0.000573284 0.000081188 25 6 0.000665936 -0.000127112 -0.000060625 26 6 -0.000143713 -0.000317757 -0.000233775 27 6 0.000129490 -0.000196996 -0.000147481 28 1 -0.000206096 -0.000039775 0.000250594 29 1 -0.000199569 0.000172710 -0.000137619 30 1 -0.000084665 0.000141598 -0.000052124 31 1 0.000264425 0.000126898 0.000029115 32 1 0.000049238 0.000001015 0.000041115 33 8 -0.000049986 -0.000361290 0.000166137 34 8 -0.000772167 -0.000277212 -0.000093200 35 8 -0.000461141 -0.000478327 0.000125939 36 1 0.000501162 0.000183462 -0.000049885 37 8 -0.000270086 -0.000531932 0.000198425 38 1 0.000197220 0.000464593 -0.000005536 39 6 0.001256292 -0.000689824 -0.000030487 40 8 -0.000367110 0.000170378 0.000009560 41 8 -0.000527386 0.000171961 0.000080032 42 6 -0.000027159 0.000021574 -0.000056346 43 1 0.000017547 0.000013564 -0.000009603 44 1 0.000005193 -0.000012204 0.000034427 45 1 -0.000008989 -0.000009310 0.000017494 46 6 -0.000254084 0.000254734 0.000201134 47 6 -0.000296072 0.000147883 0.000229490 48 6 -0.000136230 -0.000111072 -0.000448438 49 6 -0.000136558 0.000373461 0.000306594 50 6 0.000579515 -0.000662870 -0.000052292 51 1 0.000080359 -0.000010148 -0.000099707 52 1 -0.000020106 -0.000025117 0.000010529 53 1 -0.000171057 0.000240578 -0.000281598 54 1 -0.000082251 -0.000037979 0.000024869 55 1 0.000036058 0.000007965 -0.000010210 56 8 0.000382292 0.000087378 0.000164021 57 8 0.000304898 0.000030443 0.000024476 58 8 -0.000000075 -0.000076236 0.000121214 59 1 -0.000007265 -0.000019378 -0.000053649 60 8 0.000392241 -0.000488622 0.000232286 61 1 -0.000411971 0.000525105 -0.000301633 62 6 0.000092349 -0.000065280 -0.000134660 63 8 0.000104861 -0.000003783 0.000063718 64 8 0.000079027 -0.000023270 0.000078482 65 6 -0.000005070 -0.000021496 -0.000051087 66 1 0.000014143 0.000019529 -0.000014916 67 1 -0.000022367 0.000001260 0.000019392 68 1 0.000012712 0.000007308 0.000017853 69 6 0.000051041 -0.000090717 0.000035254 70 6 0.000018206 0.000016084 0.000148077 71 6 -0.000078837 -0.000039716 -0.000084572 72 6 0.000012060 0.000010142 0.000023698 73 6 -0.000043351 -0.000057145 -0.000162040 74 1 -0.000007145 -0.000022983 0.000000057 75 1 -0.000006706 0.000030427 -0.000012789 76 1 0.000039166 0.000029303 0.000000984 77 1 -0.000036284 0.000043623 0.000073402 78 1 -0.000013335 0.000016014 -0.000023171 79 8 -0.000071507 0.000049729 0.000006807 80 8 -0.000006856 0.000128437 -0.000074833 81 1 0.000017543 -0.000052443 -0.000018421 82 8 0.000113370 0.000001751 0.000072888 83 1 -0.000027471 0.000056024 -0.000035554 84 8 -0.000174789 -0.000071512 -0.000097848 85 1 0.000124938 -0.000002488 0.000034527 86 6 0.000153604 0.000233429 -0.000052353 87 8 -0.000098663 0.000013451 -0.000014354 88 8 -0.000124743 -0.000143224 0.000053681 89 1 0.000122544 -0.000130719 0.000019757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256292 RMS 0.000221194 Leave Link 716 at Sat Mar 29 10:51:24 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 0.000587164 RMS 0.000135663 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 = .13566D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 ITU= 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 ITU= 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- -0.01151 0.00002 0.00249 0.00325 0.00367 Eigenvalues --- 0.00424 0.00470 0.00535 0.00563 0.00593 Eigenvalues --- 0.00667 0.00730 0.00910 0.00980 0.01052 Eigenvalues --- 0.01113 0.01230 0.01274 0.01295 0.01346 Eigenvalues --- 0.01377 0.01381 0.01402 0.01471 0.01514 Eigenvalues --- 0.01533 0.01564 0.01596 0.01648 0.01674 Eigenvalues --- 0.01786 0.01955 0.02002 0.02120 0.02167 Eigenvalues --- 0.02224 0.02258 0.02482 0.02746 0.02999 Eigenvalues --- 0.03095 0.03214 0.03376 0.03651 0.03777 Eigenvalues --- 0.03839 0.04215 0.04346 0.04413 0.04515 Eigenvalues --- 0.04545 0.04655 0.04674 0.04734 0.04782 Eigenvalues --- 0.04841 0.04844 0.04887 0.04922 0.04965 Eigenvalues --- 0.05070 0.05112 0.05194 0.05316 0.05391 Eigenvalues --- 0.05441 0.05504 0.05672 0.05696 0.05722 Eigenvalues --- 0.05892 0.05975 0.06115 0.06160 0.06294 Eigenvalues --- 0.06444 0.06570 0.06616 0.06703 0.06774 Eigenvalues --- 0.06839 0.06890 0.06948 0.07043 0.07142 Eigenvalues --- 0.07241 0.07408 0.07476 0.07674 0.08146 Eigenvalues --- 0.08535 0.08733 0.08916 0.09062 0.09242 Eigenvalues --- 0.09595 0.09737 0.10099 0.10233 0.10239 Eigenvalues --- 0.10305 0.10687 0.10691 0.10711 0.10871 Eigenvalues --- 0.11472 0.11563 0.12278 0.12424 0.13228 Eigenvalues --- 0.13482 0.13853 0.15304 0.15554 0.15712 Eigenvalues --- 0.15783 0.15919 0.15973 0.15977 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16018 Eigenvalues --- 0.16025 0.16030 0.16058 0.16086 0.16131 Eigenvalues --- 0.16190 0.16255 0.16364 0.16551 0.16782 Eigenvalues --- 0.16876 0.17340 0.17609 0.17680 0.18776 Eigenvalues --- 0.19085 0.19372 0.19568 0.19709 0.20312 Eigenvalues --- 0.20523 0.20981 0.21617 0.21782 0.22107 Eigenvalues --- 0.22465 0.22837 0.23544 0.23776 0.24449 Eigenvalues --- 0.24571 0.24972 0.24998 0.25022 0.25059 Eigenvalues --- 0.25093 0.25167 0.25414 0.25547 0.26240 Eigenvalues --- 0.26293 0.26564 0.26779 0.27137 0.27260 Eigenvalues --- 0.27451 0.27508 0.27711 0.27906 0.27968 Eigenvalues --- 0.28282 0.28380 0.28664 0.29689 0.30237 Eigenvalues --- 0.30348 0.30390 0.30473 0.30586 0.30593 Eigenvalues --- 0.30634 0.30681 0.30727 0.30791 0.30801 Eigenvalues --- 0.30858 0.30904 0.30992 0.31086 0.31156 Eigenvalues --- 0.31184 0.31313 0.31395 0.31598 0.31653 Eigenvalues --- 0.31733 0.31791 0.31855 0.31932 0.31938 Eigenvalues --- 0.31947 0.31979 0.32111 0.32456 0.32707 Eigenvalues --- 0.33422 0.33577 0.34084 0.36852 0.37702 Eigenvalues --- 0.38461 0.39036 0.40009 0.40445 0.40651 Eigenvalues --- 0.40863 0.40998 0.41074 0.41225 0.41618 Eigenvalues --- 0.41766 0.42320 0.42423 0.42558 0.42941 Eigenvalues --- 0.43222 0.43522 0.43655 0.44158 0.44591 Eigenvalues --- 0.45116 0.45750 0.46728 0.47334 0.49849 Eigenvalues --- 0.50337 0.51830 0.52463 0.52744 0.53108 Eigenvalues --- 0.53295 0.53406 0.53425 0.53487 0.53799 Eigenvalues --- 0.53897 0.54131 0.54408 0.54462 0.54810 Eigenvalues --- 0.62173 0.67923 0.87702 0.89997 0.90254 Eigenvalues --- 0.90333 Eigenvalue 1 is -1.15D-02 should be greater than 0.000000 Eigenvector: D176 D174 D175 D69 D115 1 -0.36121 -0.34043 -0.32029 0.16747 -0.15304 D68 D133 D8 D10 D71 1 -0.14726 -0.13114 -0.12398 -0.12279 0.11917 Eigenvalue 2 is 2.03D-05 Eigenvector: D175 D174 D176 D168 D165 1 -0.31516 -0.30462 -0.28976 -0.17820 -0.16895 D170 D99 D167 D171 D98 1 -0.16428 -0.16179 -0.15503 -0.14811 -0.14549 Use linear search instead of GDIIS. RFO step: Lambda=-1.17347559D-02 EMin=-1.15075520D-02 I= 1 Eig= -1.15D-02 Dot1= -9.78D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.78D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.18D-05. Quartic linear search produced a step of 0.00221. Iteration 1 RMS(Cart)= 0.09315940 RMS(Int)= 0.00229796 Iteration 2 RMS(Cart)= 0.00355107 RMS(Int)= 0.00025866 Iteration 3 RMS(Cart)= 0.00001728 RMS(Int)= 0.00025814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025814 ITry= 1 IFail=0 DXMaxC= 4.69D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53441 0.00001 0.00000 0.00133 0.00129 2.53571 R2 2.58108 0.00008 0.00000 0.00083 0.00075 2.58183 R3 2.85011 -0.00024 0.00000 -0.01698 -0.01698 2.83313 R4 2.90590 0.00002 0.00000 0.00910 0.00912 2.91503 R5 2.07348 -0.00005 0.00000 -0.00383 -0.00383 2.06965 R6 2.69238 0.00010 0.00000 0.00386 0.00380 2.69618 R7 2.67446 0.00050 0.00000 0.01652 0.01653 2.69099 R8 2.89966 0.00005 0.00001 -0.00123 -0.00114 2.89852 R9 2.07820 -0.00004 0.00001 -0.00443 -0.00442 2.07378 R10 2.66442 0.00003 0.00000 0.00437 0.00437 2.66879 R11 2.83816 0.00022 0.00001 0.00952 0.00958 2.84774 R12 2.07590 0.00003 0.00001 0.00053 0.00053 2.07644 R13 2.71753 -0.00024 -0.00002 -0.00101 -0.00103 2.71650 R14 2.04954 0.00001 0.00000 -0.00023 -0.00023 2.04931 R15 2.71872 -0.00019 0.00000 -0.00782 -0.00782 2.71090 R16 1.85017 0.00001 0.00000 -0.00089 -0.00089 1.84928 R17 1.83319 0.00001 0.00000 0.00079 0.00079 1.83398 R18 2.54415 0.00057 0.00001 0.02124 0.02125 2.56540 R19 2.28744 0.00014 0.00000 0.00362 0.00362 2.29106 R20 2.72463 0.00025 0.00000 0.00890 0.00890 2.73353 R21 2.06310 0.00006 0.00000 0.00437 0.00438 2.06747 R22 2.06765 -0.00003 0.00001 -0.00499 -0.00498 2.06267 R23 2.05917 0.00004 0.00000 0.00188 0.00188 2.06104 R24 2.90880 -0.00039 -0.00001 -0.02406 -0.02399 2.88481 R25 2.06662 0.00011 0.00000 0.00981 0.00981 2.07643 R26 2.70210 -0.00013 0.00002 -0.00651 -0.00653 2.69557 R27 2.87434 0.00023 0.00000 0.01348 0.01348 2.88782 R28 2.92717 -0.00033 -0.00001 -0.00038 -0.00053 2.92664 R29 2.06740 -0.00003 0.00001 -0.00345 -0.00344 2.06396 R30 2.66187 0.00017 0.00001 0.00447 0.00426 2.66613 R31 2.68451 -0.00027 -0.00002 0.00896 0.00894 2.69345 R32 2.89513 0.00024 -0.00001 0.01856 0.01865 2.91377 R33 2.07597 0.00015 0.00001 0.00957 0.00957 2.08554 R34 2.68345 0.00016 0.00000 0.00116 0.00117 2.68461 R35 2.96084 -0.00027 0.00002 -0.04161 -0.04138 2.91946 R36 2.06509 0.00008 0.00001 0.00588 0.00588 2.07097 R37 2.70763 -0.00018 -0.00002 -0.00335 -0.00337 2.70426 R38 2.05491 -0.00011 -0.00001 -0.00050 -0.00050 2.05441 R39 2.70436 0.00028 -0.00002 0.02539 0.02537 2.72973 R40 1.83445 0.00048 -0.00001 0.02422 0.02420 1.85865 R41 1.84331 -0.00039 0.00000 -0.01112 -0.01113 1.83218 R42 2.52922 -0.00021 0.00000 -0.00457 -0.00456 2.52466 R43 2.29278 0.00025 0.00001 0.00245 0.00246 2.29523 R44 2.72086 -0.00001 -0.00001 0.00286 0.00286 2.72372 R45 2.05947 0.00002 0.00000 -0.00003 -0.00003 2.05945 R46 2.06494 0.00003 0.00000 0.00132 0.00132 2.06627 R47 2.06511 0.00001 0.00000 -0.00055 -0.00055 2.06457 R48 2.90429 0.00045 0.00000 0.02068 0.02066 2.92495 R49 2.07265 0.00013 0.00000 0.01094 0.01094 2.08359 R50 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0.02077 0.02071 3.10551 D90 -1.16254 -0.00015 -0.00002 0.00270 0.00264 -1.15991 D91 3.04422 0.00010 0.00001 0.01495 0.01506 3.05928 D92 -1.13783 0.00005 -0.00002 0.02517 0.02525 -1.11259 D93 0.89801 -0.00006 -0.00001 0.00710 0.00717 0.90518 D94 -1.15245 0.00021 0.00001 0.02302 0.02311 -1.12934 D95 0.94868 0.00015 -0.00001 0.03325 0.03329 0.98197 D96 2.98452 0.00005 0.00000 0.01518 0.01522 2.99974 D97 0.78541 0.00015 -0.00002 0.03798 0.03808 0.82349 D98 2.89019 0.00011 -0.00003 0.03166 0.03156 2.92175 D99 -1.32841 0.00006 -0.00003 -0.01045 -0.01053 -1.33894 D100 -2.42512 0.00003 -0.00003 -0.00603 -0.00617 -2.43129 D101 -0.38357 0.00007 -0.00003 0.02171 0.02156 -0.36202 D102 1.72816 -0.00005 -0.00003 -0.02539 -0.02540 1.70275 D103 1.76419 0.00001 -0.00002 -0.02038 -0.02042 1.74377 D104 -2.47745 0.00004 -0.00002 0.00736 0.00731 -2.47015 D105 -0.36572 -0.00007 -0.00002 -0.03974 -0.03965 -0.40538 D106 -0.30412 0.00007 0.00000 -0.01062 -0.01064 -0.31476 D107 1.73743 0.00010 0.00000 0.01712 0.01708 1.75451 D108 -2.43403 -0.00002 0.00000 -0.02998 -0.02988 -2.46391 D109 1.87882 -0.00014 -0.00010 -0.06040 -0.06059 1.81823 D110 -0.27491 -0.00012 -0.00011 -0.06793 -0.06803 -0.34294 D111 -2.35929 -0.00011 -0.00009 -0.06572 -0.06572 -2.42501 D112 2.51163 0.00015 0.00025 -0.02153 -0.02127 2.49036 D113 -1.68638 0.00026 0.00023 0.00451 0.00453 -1.68185 D114 0.43872 -0.00001 0.00025 -0.02942 -0.02896 0.40976 D115 3.11094 0.00025 0.00016 0.09182 0.09299 -3.07926 D116 0.00911 -0.00019 -0.00014 -0.04009 -0.04123 -0.03212 D117 3.13952 0.00000 -0.00001 -0.00058 -0.00058 3.13893 D118 -1.05510 0.00000 -0.00001 0.00128 0.00127 -1.05383 D119 1.05293 -0.00001 -0.00001 -0.00215 -0.00217 1.05076 D120 -2.79132 -0.00021 0.00000 0.03146 0.03156 -2.75976 D121 1.39723 0.00008 -0.00002 0.01908 0.01903 1.41626 D122 -0.71110 0.00001 -0.00001 0.02589 0.02592 -0.68517 D123 1.41909 -0.00020 0.00002 0.03190 0.03240 1.45149 D124 -0.67554 0.00008 0.00001 0.01951 0.01987 -0.65567 D125 -2.78387 0.00002 0.00002 0.02632 0.02677 -2.75711 D126 -0.74645 -0.00017 0.00001 0.01588 0.01570 -0.73076 D127 -2.84109 0.00012 -0.00001 0.00349 0.00317 -2.83792 D128 1.33377 0.00005 0.00000 0.01030 0.01006 1.34383 D129 1.30349 -0.00026 0.00006 -0.05116 -0.05095 1.25254 D130 -0.75416 -0.00008 0.00007 -0.03051 -0.03042 -0.78458 D131 -2.81304 0.00018 0.00009 -0.00610 -0.00610 -2.81914 D132 2.38644 0.00009 -0.00002 -0.00108 -0.00116 2.38528 D133 -0.80272 0.00005 -0.00015 0.07868 0.07842 -0.72431 D134 -1.83813 0.00008 0.00000 -0.02630 -0.02638 -1.86451 D135 1.25589 0.00004 -0.00014 0.05346 0.05321 1.30910 D136 0.24867 -0.00005 -0.00003 -0.03979 -0.03961 0.20906 D137 -2.94050 -0.00009 -0.00016 0.03997 0.03998 -2.90052 D138 1.55339 0.00003 0.00003 0.00332 0.00332 1.55671 D139 -0.49613 0.00001 0.00002 0.01176 0.01179 -0.48434 D140 -2.62914 0.00002 0.00003 0.01477 0.01478 -2.61436 D141 -0.48081 0.00003 0.00004 -0.00882 -0.00885 -0.48966 D142 -2.53032 0.00002 0.00003 -0.00038 -0.00039 -2.53071 D143 1.61985 0.00003 0.00004 0.00262 0.00260 1.62245 D144 -2.60661 0.00003 0.00003 0.00460 0.00462 -2.60199 D145 1.62706 0.00001 0.00003 0.01303 0.01308 1.64015 D146 -0.50595 0.00002 0.00003 0.01604 0.01607 -0.48988 D147 -0.65727 0.00011 -0.00007 0.03985 0.03985 -0.61742 D148 -2.75679 0.00004 -0.00007 0.03097 0.03089 -2.72590 D149 1.44753 0.00015 -0.00005 0.03387 0.03381 1.48134 D150 -2.45609 -0.00009 0.00000 -0.00072 -0.00076 -2.45685 D151 -0.33228 -0.00003 0.00002 0.00054 0.00054 -0.33174 D152 1.67841 -0.00015 0.00000 -0.00106 -0.00099 1.67742 D153 1.02010 -0.00008 0.00003 -0.00286 -0.00290 1.01720 D154 3.12374 -0.00012 0.00002 -0.02665 -0.02665 3.09709 D155 -1.13254 0.00007 0.00001 -0.00902 -0.00903 -1.14157 D156 3.06080 -0.00004 0.00004 -0.00854 -0.00856 3.05224 D157 -1.11874 -0.00008 0.00002 -0.03233 -0.03231 -1.15105 D158 0.90817 0.00011 0.00002 -0.01470 -0.01469 0.89348 D159 -1.12464 -0.00008 0.00002 -0.00768 -0.00772 -1.13236 D160 0.97900 -0.00012 0.00001 -0.03147 -0.03147 0.94753 D161 3.00590 0.00007 0.00000 -0.01384 -0.01385 2.99206 D162 1.10556 0.00002 0.00003 0.00533 0.00542 1.11098 D163 -3.06210 0.00003 0.00002 0.01135 0.01131 -3.05079 D164 -0.99322 0.00001 0.00002 0.00903 0.00904 -0.98417 D165 -2.49253 -0.00023 -0.00005 -0.04554 -0.04541 -2.53793 D166 -0.42604 0.00000 -0.00004 -0.01027 -0.01023 -0.43627 D167 1.67036 0.00003 -0.00006 -0.00794 -0.00798 1.66238 D168 1.68795 -0.00018 -0.00005 -0.03883 -0.03875 1.64920 D169 -2.52875 0.00005 -0.00005 -0.00356 -0.00358 -2.53233 D170 -0.43235 0.00008 -0.00006 -0.00123 -0.00133 -0.43367 D171 -0.37705 -0.00008 -0.00002 -0.03548 -0.03542 -0.41247 D172 1.68944 0.00014 -0.00001 -0.00021 -0.00025 1.68919 D173 -2.49735 0.00017 -0.00003 0.00212 0.00200 -2.49535 D174 1.74141 0.00035 -0.00052 0.20426 0.20366 1.94507 D175 -0.39975 0.00030 -0.00053 0.19217 0.19166 -0.20809 D176 -2.48919 0.00046 -0.00050 0.21673 0.21629 -2.27290 D177 2.70643 -0.00003 -0.00010 0.02744 0.02736 2.73379 D178 -1.49397 0.00000 -0.00009 0.02301 0.02292 -1.47105 D179 0.62716 -0.00009 -0.00008 0.00431 0.00421 0.63137 D180 3.10855 0.00000 -0.00006 0.04931 0.04929 -3.12534 D181 0.01584 0.00004 0.00008 -0.03257 -0.03253 -0.01669 D182 -1.06949 0.00000 0.00001 0.00397 0.00398 -1.06551 D183 1.03670 0.00003 0.00001 0.00881 0.00881 1.04551 D184 3.12380 0.00000 0.00001 0.00424 0.00425 3.12804 D185 -2.56974 -0.00002 0.00001 -0.01315 -0.01315 -2.58289 D186 1.59495 0.00002 0.00000 -0.00922 -0.00921 1.58574 D187 -0.49260 0.00004 0.00000 0.00504 0.00510 -0.48750 D188 1.69310 -0.00003 0.00001 -0.00823 -0.00825 1.68485 D189 -0.42539 0.00001 0.00000 -0.00431 -0.00431 -0.42970 D190 -2.51295 0.00003 0.00000 0.00995 0.01000 -2.50295 D191 -0.51168 -0.00007 0.00001 -0.02317 -0.02317 -0.53486 D192 -2.63018 -0.00003 0.00000 -0.01924 -0.01923 -2.64941 D193 1.56546 -0.00001 0.00000 -0.00498 -0.00492 1.56053 D194 -0.68537 0.00002 0.00002 -0.00571 -0.00567 -0.69104 D195 -2.73732 0.00003 0.00002 -0.00049 -0.00046 -2.73778 D196 1.54726 -0.00001 0.00001 0.00539 0.00540 1.55266 D197 2.45773 0.00008 0.00007 0.00328 0.00338 2.46110 D198 -0.71140 0.00003 0.00002 0.02787 0.02794 -0.68346 D199 -1.75469 0.00005 0.00007 -0.00147 -0.00140 -1.75609 D200 1.35937 -0.00001 0.00002 0.02312 0.02316 1.38253 D201 0.22356 0.00013 0.00007 -0.00058 -0.00058 0.22299 D202 -2.94556 0.00007 0.00002 0.02401 0.02399 -2.92157 D203 1.61076 0.00002 -0.00002 -0.00435 -0.00437 1.60639 D204 -0.48472 0.00001 -0.00003 -0.00364 -0.00366 -0.48838 D205 -2.55830 0.00002 -0.00002 -0.00585 -0.00586 -2.56416 D206 -0.45352 0.00003 -0.00003 0.00108 0.00106 -0.45245 D207 -2.54900 0.00002 -0.00003 0.00179 0.00177 -2.54722 D208 1.66061 0.00003 -0.00002 -0.00042 -0.00043 1.66018 D209 -2.55762 -0.00003 -0.00003 -0.00839 -0.00842 -2.56604 D210 1.63009 -0.00004 -0.00003 -0.00768 -0.00771 1.62238 D211 -0.44349 -0.00003 -0.00002 -0.00989 -0.00991 -0.45340 D212 1.17001 -0.00002 0.00000 0.01062 0.01062 1.18063 D213 -0.91893 0.00001 -0.00001 0.01481 0.01480 -0.90413 D214 -2.95640 0.00003 0.00000 0.01398 0.01398 -2.94242 D215 0.57448 0.00006 0.00007 -0.00259 -0.00251 0.57196 D216 2.70855 0.00001 0.00006 -0.00493 -0.00487 2.70368 D217 -1.54066 0.00001 0.00006 -0.00325 -0.00320 -1.54386 D218 -0.61189 -0.00001 0.00005 -0.00903 -0.00894 -0.62084 D219 1.41991 0.00002 0.00005 -0.00564 -0.00557 1.41433 D220 -2.85517 0.00006 0.00004 0.00037 0.00044 -2.85472 D221 1.47668 -0.00003 0.00005 -0.00959 -0.00953 1.46715 D222 -2.77471 0.00000 0.00005 -0.00621 -0.00616 -2.78087 D223 -0.76660 0.00004 0.00004 -0.00019 -0.00014 -0.76674 D224 -2.69515 -0.00001 0.00005 -0.00613 -0.00606 -2.70121 D225 -0.66336 0.00001 0.00005 -0.00274 -0.00269 -0.66605 D226 1.34476 0.00006 0.00004 0.00327 0.00333 1.34808 D227 -2.94418 -0.00004 -0.00005 -0.02538 -0.02543 -2.96961 D228 -0.81810 -0.00006 -0.00005 -0.03070 -0.03075 -0.84885 D229 1.28353 -0.00002 -0.00004 -0.02748 -0.02752 1.25601 D230 -1.01349 -0.00007 -0.00004 0.01322 0.01320 -1.00029 D231 1.07348 0.00002 -0.00003 0.01410 0.01408 1.08756 D232 -3.12761 0.00001 -0.00004 0.01895 0.01891 -3.10869 D233 -3.04312 -0.00006 -0.00004 0.01471 0.01469 -3.02843 D234 -0.95615 0.00003 -0.00003 0.01558 0.01556 -0.94059 D235 1.12595 0.00002 -0.00004 0.02043 0.02040 1.14635 D236 1.19837 -0.00006 -0.00003 0.01290 0.01289 1.21126 D237 -2.99785 0.00003 -0.00003 0.01378 0.01376 -2.98408 D238 -0.91575 0.00002 -0.00003 0.01862 0.01860 -0.89715 D239 1.10347 -0.00001 -0.00002 0.00158 0.00153 1.10500 D240 -1.10521 -0.00004 -0.00003 0.00510 0.00508 -1.10013 D241 3.12337 -0.00002 -0.00003 0.00290 0.00289 3.12627 D242 -0.01580 0.00013 0.00000 0.03006 0.03002 0.01422 D243 -3.13014 0.00018 0.00005 0.00562 0.00570 -3.12444 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.469323 0.001800 NO RMS Displacement 0.092445 0.001200 NO Predicted change in Energy=-3.042408D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:51:24 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 -7.583658 -0.123557 0.948548 2 6 0 -6.006565 -0.025328 -0.833219 3 6 0 -6.720029 1.241431 -1.348775 4 6 0 -8.228804 1.056883 -1.143401 5 6 0 -8.526013 0.500193 0.225060 6 1 0 -6.534502 1.310907 -2.428143 7 1 0 -8.724863 2.030848 -1.256042 8 1 0 -9.512741 0.608233 0.661784 9 1 0 -6.356055 -0.888910 -1.409044 10 8 0 -6.287681 -0.274442 0.543207 11 8 0 -4.597321 0.012948 -1.034129 12 8 0 -6.312247 2.410566 -0.669563 13 1 0 -5.432664 2.667774 -1.012826 14 8 0 -8.646439 0.159708 -2.186036 15 1 0 -9.500661 -0.227171 -1.936035 16 6 0 -7.894959 -0.675663 2.307206 17 8 0 -7.193851 -1.737602 2.780156 18 8 0 -8.786414 -0.196922 2.975020 19 6 0 -6.460358 -2.655904 1.936864 20 1 0 -6.472214 -3.610154 2.471872 21 1 0 -6.938136 -2.791471 0.964878 22 1 0 -5.428726 -2.330431 1.797805 23 6 0 -2.422325 -0.451698 -0.161718 24 6 0 -0.959795 1.313739 -0.766331 25 6 0 -1.825500 2.131305 0.223947 26 6 0 -3.319595 1.881249 -0.063480 27 6 0 -3.688597 0.382975 0.012400 28 1 0 -1.924546 -0.449562 0.817858 29 1 0 -1.660778 3.209966 0.058602 30 1 0 -3.918245 2.436419 0.667566 31 1 0 -4.110490 0.162634 0.989817 32 1 0 -0.747493 1.865605 -1.684629 33 8 0 -1.586862 0.115773 -1.169036 34 8 0 0.272597 1.050792 -0.100305 35 8 0 -1.592233 1.751253 1.572781 36 1 0 -0.612185 1.726903 1.652139 37 8 0 -3.617057 2.433519 -1.349703 38 1 0 -3.688730 1.697969 -1.977279 39 6 0 -2.738286 -1.916678 -0.460563 40 8 0 -2.170712 -2.376138 -1.579328 41 8 0 -3.520715 -2.536425 0.231486 42 6 0 -2.515634 -3.730962 -1.929918 43 1 0 -1.974188 -3.933524 -2.853768 44 1 0 -2.209773 -4.420995 -1.138797 45 1 0 -3.594252 -3.815901 -2.081477 46 6 0 2.685358 1.016308 -0.469908 47 6 0 3.605039 -0.983032 0.406818 48 6 0 2.719971 -1.679772 -0.681255 49 6 0 1.301244 -1.094971 -0.644965 50 6 0 1.315036 0.425139 -0.880365 51 1 0 3.368995 0.833045 -1.315341 52 1 0 2.653089 -2.743895 -0.416612 53 1 0 0.697145 -1.553128 -1.438644 54 1 0 1.134872 0.632624 -1.936108 55 1 0 3.539138 -1.511081 1.360107 56 8 0 3.177586 0.353454 0.697793 57 8 0 4.933001 -0.957577 -0.062223 58 8 0 3.242385 -1.518793 -1.979174 59 1 0 4.103541 -1.971918 -1.990425 60 8 0 0.697653 -1.436855 0.610249 61 1 0 0.624875 -0.585518 1.077129 62 6 0 2.666076 2.518165 -0.267747 63 8 0 3.339331 2.903124 0.829120 64 8 0 2.069698 3.264977 -1.011094 65 6 0 3.338782 4.323471 1.086656 66 1 0 3.809493 4.860559 0.259629 67 1 0 2.315022 4.682160 1.216847 68 1 0 3.909995 4.448030 2.006638 69 6 0 7.227976 -1.710612 0.136359 70 6 0 7.553402 0.591027 -0.541199 71 6 0 6.788910 1.181626 0.662813 72 6 0 6.353235 0.078588 1.641917 73 6 0 5.970840 -1.202713 0.886197 74 1 0 7.759645 -2.403446 0.799487 75 1 0 5.896852 1.702466 0.287198 76 1 0 7.226590 -0.155515 2.262351 77 1 0 5.634007 -1.954744 1.610358 78 1 0 6.856938 0.376067 -1.361813 79 8 0 8.169834 -0.669111 -0.139683 80 8 0 8.531631 1.427154 -1.023255 81 1 0 8.880371 1.917876 -0.256173 82 8 0 7.660438 2.107054 1.308511 83 1 0 7.244385 2.359388 2.149173 84 8 0 5.353596 0.538715 2.531145 85 1 0 4.557834 0.772934 2.013817 86 6 0 6.899302 -2.509396 -1.146158 87 8 0 7.735005 -2.262318 -2.166095 88 8 0 5.977750 -3.291170 -1.233950 89 1 0 8.396214 -1.613029 -1.840808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1354502 0.0219493 0.0207977 Leave Link 202 at Sat Mar 29 10:51:24 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7734.8672219791 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 10:51:24 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= 1.03D-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= 706 706 713 727 736 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:51:28 2014, MaxMem= 1048576000 cpu: 29.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:51:28 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom3d-213001/Gau-59529.chk" B after Tr= -0.000065 0.002399 -0.005429 Rot= 1.000000 -0.000624 0.000263 -0.000263 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85701526057 Leave Link 401 at Sat Mar 29 10:51:34 2014, MaxMem= 1048576000 cpu: 52.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.91597356305 DIIS: error= 2.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91597356305 IErMin= 1 ErrMin= 2.81D-03 ErrMax= 2.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-02 BMatP= 2.67D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.345 Goal= None Shift= 0.000 GapD= 1.345 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.55D-04 MaxDP=3.07D-02 OVMax= 3.36D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.55D-04 CP: 9.99D-01 E= -2856.96263664404 Delta-E= -0.046663080995 Rises=F Damp=F DIIS: error= 5.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96263664404 IErMin= 2 ErrMin= 5.22D-04 ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-04 BMatP= 2.67D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 Coeff-Com: -0.219D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.218D-01 0.102D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=8.45D-05 MaxDP=8.99D-03 DE=-4.67D-02 OVMax= 1.03D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.30D-05 CP: 9.99D-01 1.04D+00 E= -2856.96219681654 Delta-E= 0.000439827505 Rises=F Damp=F DIIS: error= 6.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96263664404 IErMin= 2 ErrMin= 5.22D-04 ErrMax= 6.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 9.49D-04 IDIUse=3 WtCom= 2.78D-01 WtEn= 7.22D-01 Coeff-Com: -0.452D-01 0.626D+00 0.419D+00 Coeff-En: 0.000D+00 0.599D+00 0.401D+00 Coeff: -0.126D-01 0.606D+00 0.406D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.04D-05 MaxDP=5.91D-03 DE= 4.40D-04 OVMax= 8.74D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.03D-05 CP: 9.99D-01 1.07D+00 4.53D-01 E= -2856.96361151710 Delta-E= -0.001414700566 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96361151710 IErMin= 4 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-05 BMatP= 9.49D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.197D-01 0.219D+00 0.208D+00 0.593D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.196D-01 0.218D+00 0.208D+00 0.593D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.21D-03 DE=-1.41D-03 OVMax= 2.75D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.99D-06 CP: 9.99D-01 1.07D+00 4.92D-01 6.84D-01 E= -2856.96364645667 Delta-E= -0.000034939569 Rises=F Damp=F DIIS: error= 9.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96364645667 IErMin= 5 ErrMin= 9.64D-05 ErrMax= 9.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 5.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-02 0.651D-01 0.853D-01 0.398D+00 0.459D+00 Coeff: -0.709D-02 0.651D-01 0.853D-01 0.398D+00 0.459D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=4.55D-04 DE=-3.49D-05 OVMax= 9.47D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96329862440 Delta-E= 0.000347832267 Rises=F Damp=F DIIS: error= 8.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96329862440 IErMin= 1 ErrMin= 8.41D-05 ErrMax= 8.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-06 BMatP= 7.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=4.55D-04 DE= 3.48D-04 OVMax= 4.73D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.96330342726 Delta-E= -0.000004802852 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96330342726 IErMin= 2 ErrMin= 4.86D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 7.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D+00 0.672D+00 Coeff: 0.328D+00 0.672D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=4.21D-04 DE=-4.80D-06 OVMax= 6.59D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.64D-06 CP: 1.00D+00 9.92D-01 E= -2856.96330279268 Delta-E= 0.000000634580 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96330342726 IErMin= 2 ErrMin= 4.86D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 3.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-02 0.530D+00 0.462D+00 Coeff: 0.807D-02 0.530D+00 0.462D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.73D-04 DE= 6.35D-07 OVMax= 4.01D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.50D-07 CP: 1.00D+00 1.00D+00 4.99D-01 E= -2856.96330569879 Delta-E= -0.000002906114 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96330569879 IErMin= 4 ErrMin= 7.35D-06 ErrMax= 7.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-08 BMatP= 3.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-02 0.300D+00 0.277D+00 0.426D+00 Coeff: -0.440D-02 0.300D+00 0.277D+00 0.426D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=3.51D-05 DE=-2.91D-06 OVMax= 4.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.01D+00 4.94D-01 4.89D-01 E= -2856.96330576740 Delta-E= -0.000000068607 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96330576740 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 8.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.131D+00 0.122D+00 0.229D+00 0.520D+00 Coeff: -0.275D-02 0.131D+00 0.122D+00 0.229D+00 0.520D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.84D-08 MaxDP=6.05D-06 DE=-6.86D-08 OVMax= 6.09D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 1.01D+00 4.93D-01 4.94D-01 7.15D-01 E= -2856.96330576947 Delta-E= -0.000000002075 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96330576947 IErMin= 6 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 2.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.413D-01 0.387D-01 0.802D-01 0.254D+00 0.587D+00 Coeff: -0.101D-02 0.413D-01 0.387D-01 0.802D-01 0.254D+00 0.587D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.00D-06 DE=-2.08D-09 OVMax= 2.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.01D+00 4.94D-01 5.01D-01 7.40D-01 CP: 8.40D-01 E= -2856.96330577003 Delta-E= -0.000000000562 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96330577003 IErMin= 7 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.394D-02 0.385D-02 0.119D-01 0.720D-01 0.375D+00 Coeff-Com: 0.534D+00 Coeff: -0.175D-03 0.394D-02 0.385D-02 0.119D-01 0.720D-01 0.375D+00 Coeff: 0.534D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.17D-09 MaxDP=1.30D-06 DE=-5.62D-10 OVMax= 1.62D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.19D-09 CP: 1.00D+00 1.01D+00 4.94D-01 5.02D-01 7.47D-01 CP: 8.79D-01 6.48D-01 E= -2856.96330576956 Delta-E= 0.000000000471 Rises=F Damp=F DIIS: error= 8.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96330577003 IErMin= 8 ErrMin= 8.69D-08 ErrMax= 8.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-12 BMatP= 5.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-04-0.344D-02-0.314D-02-0.407D-02 0.861D-02 0.151D+00 Coeff-Com: 0.344D+00 0.507D+00 Coeff: 0.319D-04-0.344D-02-0.314D-02-0.407D-02 0.861D-02 0.151D+00 Coeff: 0.344D+00 0.507D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=3.39D-07 DE= 4.71D-10 OVMax= 4.73D-07 SCF Done: E(RB3LYP) = -2856.96330577 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0087 KE= 2.832317216428D+03 PE=-2.216191084476D+04 EE= 8.737763100589D+03 Leave Link 502 at Sat Mar 29 10:57:06 2014, MaxMem= 1048576000 cpu: 2642.7 (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 10:57:07 2014, MaxMem= 1048576000 cpu: 6.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:57:07 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 10:59:00 2014, MaxMem= 1048576000 cpu: 904.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.11520499D+00 2.44183044D-01-3.75621178D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002064227 0.003659198 -0.003570886 2 6 0.002619657 0.002260416 -0.000582531 3 6 0.001886984 0.001360367 0.004174935 4 6 -0.002697609 -0.001963054 0.002481404 5 6 0.001727083 0.000223069 -0.001652761 6 1 0.000341883 -0.000823257 -0.001166761 7 1 0.001935092 0.000590575 -0.000680509 8 1 -0.000187869 -0.000488007 -0.000669991 9 1 -0.000486333 0.000137755 -0.001262042 10 8 0.004610998 -0.000274721 -0.000714926 11 8 -0.004283531 -0.000052018 0.000991381 12 8 -0.003141131 -0.000871501 0.001369035 13 1 0.000183147 -0.001206308 -0.001039912 14 8 -0.000649519 -0.000632538 -0.001976866 15 1 0.000448933 0.000952363 0.000901603 16 6 -0.001778977 -0.007424076 0.003923435 17 8 -0.002480474 0.003821303 -0.003031788 18 8 0.003933935 -0.001083899 0.000121736 19 6 0.001882442 0.000244648 0.003190644 20 1 -0.001163813 0.001585884 0.000571220 21 1 -0.001157034 0.001045680 -0.000883713 22 1 -0.001109695 0.000527253 -0.000816925 23 6 0.007507374 -0.010534344 0.005376326 24 6 0.003891804 -0.005725475 0.002698911 25 6 -0.009027711 0.002874945 -0.001852851 26 6 0.001727244 0.006484959 -0.001360593 27 6 -0.006222335 -0.005695178 0.001598034 28 1 0.002989062 -0.000088733 -0.004352742 29 1 0.004381170 -0.003600802 0.002003508 30 1 0.002112354 -0.000054677 -0.001148397 31 1 -0.002953275 -0.001204823 -0.000204765 32 1 -0.001725496 0.000785752 -0.000752835 33 8 -0.000332326 0.002854271 -0.001951248 34 8 0.006092480 0.002662593 0.001997548 35 8 0.013579330 0.004092309 -0.001955137 36 1 -0.010252413 -0.000466978 0.002475689 37 8 -0.000452450 0.005775351 0.000116851 38 1 0.000127988 -0.004631726 -0.000667115 39 6 -0.012737298 0.009956547 -0.005155552 40 8 0.002414424 -0.002042472 0.002547436 41 8 0.005992654 -0.003903285 0.000787184 42 6 0.000553994 0.000515659 0.000924090 43 1 -0.000248981 -0.000419038 0.000088734 44 1 0.000157874 0.000310682 -0.000450155 45 1 -0.000125686 -0.000166971 -0.000360350 46 6 0.003338159 -0.002155359 -0.004813520 47 6 -0.000299925 0.000381096 -0.003664601 48 6 0.001264294 0.000358516 0.007817038 49 6 -0.005859068 -0.013472765 -0.000517814 50 6 -0.004187079 0.014659086 0.001551612 51 1 -0.001042695 -0.000984480 0.002502299 52 1 0.000365563 0.000454108 0.000700242 53 1 0.002254467 -0.001080536 0.002517040 54 1 0.001583317 0.001682460 -0.001275583 55 1 -0.000284232 -0.000108526 0.000287543 56 8 -0.003548410 -0.005665519 -0.002124928 57 8 -0.002334768 -0.002384215 -0.000987704 58 8 -0.000310450 0.001200585 -0.002763150 59 1 0.001103103 0.000117226 -0.000136390 60 8 0.007459178 0.006981927 -0.003702586 61 1 -0.003718000 -0.004463373 0.002267785 62 6 -0.011810595 0.000389988 0.005201187 63 8 0.002306336 0.001990703 -0.001455715 64 8 0.003319739 0.001351943 -0.001963311 65 6 0.000191933 -0.000580881 0.000058083 66 1 -0.000269006 0.000080053 0.000163793 67 1 0.000092524 0.000133193 -0.000337097 68 1 -0.000016663 0.000126182 -0.000313803 69 6 0.000217707 -0.000697941 0.001088392 70 6 -0.001719135 -0.000356404 -0.000974288 71 6 -0.000083898 0.001118464 0.000057274 72 6 -0.000985966 0.000284389 -0.000320447 73 6 0.000781567 0.000661503 0.001569242 74 1 0.000040128 0.000567748 0.000603744 75 1 0.000745988 0.000069962 0.000257504 76 1 -0.000694035 -0.000084334 0.000297102 77 1 0.000411380 -0.000847750 -0.001502999 78 1 0.000518956 0.000140572 0.000849591 79 8 0.001236464 -0.000919659 -0.002314777 80 8 -0.000432803 -0.001900569 0.000709270 81 1 0.000466389 0.000342074 0.000497013 82 8 -0.000557755 -0.000502587 -0.000457408 83 1 -0.000093562 -0.000561672 -0.000578191 84 8 0.001785928 0.000046563 0.002394030 85 1 0.000243372 0.001064435 -0.001890475 86 6 -0.004532418 0.001567278 -0.003130722 87 8 0.000433704 -0.000631590 0.002403825 88 8 0.002704285 0.001207671 0.001209316 89 1 -0.000032195 0.001052737 0.000144229 ------------------------------------------------------------------- Cartesian Forces: Max 0.014659086 RMS 0.003215132 Leave Link 716 at Sat Mar 29 10:59:00 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 0.011830381 RMS 0.001949722 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 = .19497D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 33 32 ITU= 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 ITU= 1 1 0 0 -1 1 0 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 -0.92229. Iteration 1 RMS(Cart)= 0.08422796 RMS(Int)= 0.00181509 Iteration 2 RMS(Cart)= 0.00300566 RMS(Int)= 0.00001874 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00001846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001846 ITry= 1 IFail=0 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53571 -0.00007 -0.00119 0.00000 -0.00119 2.53452 R2 2.58183 0.00010 -0.00069 0.00000 -0.00069 2.58114 R3 2.83313 0.00363 0.01566 0.00000 0.01566 2.84879 R4 2.91503 -0.00213 -0.00841 0.00000 -0.00842 2.90661 R5 2.06965 0.00071 0.00353 0.00000 0.00353 2.07319 R6 2.69618 -0.00256 -0.00350 0.00000 -0.00350 2.69268 R7 2.69099 -0.00694 -0.01524 0.00000 -0.01524 2.67574 R8 2.89852 -0.00117 0.00105 0.00000 0.00105 2.89957 R9 2.07378 0.00115 0.00408 0.00000 0.00408 2.07786 R10 2.66879 -0.00241 -0.00403 0.00000 -0.00403 2.66476 R11 2.84774 -0.00252 -0.00883 0.00000 -0.00884 2.83890 R12 2.07644 -0.00028 -0.00049 0.00000 -0.00049 2.07595 R13 2.71650 0.00063 0.00095 0.00000 0.00095 2.71745 R14 2.04931 -0.00015 0.00021 0.00000 0.00021 2.04952 R15 2.71090 -0.00175 0.00721 0.00000 0.00721 2.71811 R16 1.84928 0.00021 0.00082 0.00000 0.00082 1.85010 R17 1.83398 -0.00054 -0.00073 0.00000 -0.00073 1.83325 R18 2.56540 -0.00807 -0.01960 0.00000 -0.01960 2.54580 R19 2.29106 -0.00326 -0.00334 0.00000 -0.00334 2.28772 R20 2.73353 -0.00413 -0.00821 0.00000 -0.00821 2.72532 R21 2.06747 -0.00109 -0.00404 0.00000 -0.00404 2.06344 R22 2.06267 0.00117 0.00459 0.00000 0.00459 2.06726 R23 2.06104 -0.00079 -0.00173 0.00000 -0.00173 2.05931 R24 2.88481 0.00651 0.02212 0.00000 0.02212 2.90693 R25 2.07643 -0.00253 -0.00905 0.00000 -0.00905 2.06738 R26 2.69557 -0.00022 0.00603 0.00000 0.00603 2.70160 R27 2.88782 -0.00294 -0.01243 0.00000 -0.01243 2.87539 R28 2.92664 -0.00063 0.00049 0.00000 0.00050 2.92714 R29 2.06396 0.00069 0.00318 0.00000 0.00318 2.06713 R30 2.66613 -0.00009 -0.00393 0.00000 -0.00391 2.66222 R31 2.69345 -0.00303 -0.00824 0.00000 -0.00824 2.68521 R32 2.91377 -0.00136 -0.01720 0.00000 -0.01720 2.89657 R33 2.08554 -0.00317 -0.00883 0.00000 -0.00883 2.07671 R34 2.68461 0.00008 -0.00108 0.00000 -0.00108 2.68354 R35 2.91946 0.00938 0.03817 0.00000 0.03815 2.95761 R36 2.07097 -0.00195 -0.00543 0.00000 -0.00543 2.06555 R37 2.70426 0.00100 0.00311 0.00000 0.00311 2.70737 R38 2.05441 0.00121 0.00046 0.00000 0.00046 2.05487 R39 2.72973 -0.00740 -0.02340 0.00000 -0.02340 2.70633 R40 1.85865 -0.01000 -0.02232 0.00000 -0.02232 1.83633 R41 1.83218 0.00393 0.01026 0.00000 0.01026 1.84244 R42 2.52466 -0.00050 0.00421 0.00000 0.00421 2.52887 R43 2.29523 -0.00142 -0.00227 0.00000 -0.00227 2.29297 R44 2.72372 -0.00036 -0.00264 0.00000 -0.00264 2.72108 R45 2.05945 -0.00012 0.00002 0.00000 0.00002 2.05947 R46 2.06627 -0.00048 -0.00122 0.00000 -0.00122 2.06505 R47 2.06457 0.00019 0.00050 0.00000 0.00050 2.06507 R48 2.92495 -0.00758 -0.01906 0.00000 -0.01905 2.90590 R49 2.08359 -0.00240 -0.01009 0.00000 -0.01009 2.07350 R50 2.70250 0.00027 0.00514 0.00000 0.00514 2.70764 R51 2.86393 0.00371 0.01027 0.00000 0.01027 2.87420 R52 2.95951 -0.00595 -0.02454 0.00000 -0.02454 2.93498 R53 2.06313 0.00032 0.00193 0.00000 0.00193 2.06505 R54 2.70804 -0.00098 -0.00560 0.00000 -0.00560 2.70244 R55 2.66185 -0.00176 -0.00667 0.00000 -0.00667 2.65518 R56 2.90065 -0.00137 0.00090 0.00000 0.00091 2.90156 R57 2.07601 -0.00029 -0.00135 0.00000 -0.00135 2.07465 R58 2.66138 0.00312 0.01182 0.00000 0.01182 2.67320 R59 2.90695 0.01183 0.05116 0.00000 0.05116 2.95811 R60 2.07420 -0.00261 -0.01046 0.00000 -0.01046 2.06375 R61 2.71014 -0.00343 -0.01773 0.00000 -0.01773 2.69241 R62 2.06154 0.00129 0.00353 0.00000 0.00353 2.06506 R63 2.69689 0.00066 0.00325 0.00000 0.00325 2.70014 R64 1.83900 0.00092 0.00149 0.00000 0.00149 1.84050 R65 1.83998 -0.00254 -0.00707 0.00000 -0.00707 1.83292 R66 2.53856 0.00014 0.00084 0.00000 0.00084 2.53939 R67 2.28802 0.00040 -0.00018 0.00000 -0.00018 2.28784 R68 2.72783 -0.00032 -0.00100 0.00000 -0.00100 2.72683 R69 2.06491 -0.00021 -0.00037 0.00000 -0.00037 2.06455 R70 2.06464 -0.00008 -0.00036 0.00000 -0.00036 2.06429 R71 2.05986 -0.00025 -0.00077 0.00000 -0.00077 2.05909 R72 2.92792 -0.00158 -0.00196 0.00000 -0.00196 2.92596 R73 2.07219 0.00003 -0.00073 0.00000 -0.00073 2.07145 R74 2.70437 -0.00191 -0.00083 0.00000 -0.00083 2.70354 R75 2.92202 -0.00186 0.00078 0.00000 0.00078 2.92280 R76 2.91710 -0.00012 -0.00073 0.00000 -0.00073 2.91637 R77 2.07412 -0.00099 -0.00243 0.00000 -0.00243 2.07169 R78 2.75741 -0.00127 -0.00178 0.00000 -0.00178 2.75564 R79 2.59686 -0.00135 -0.00276 0.00000 -0.00276 2.59410 R80 2.90622 0.00054 0.00137 0.00000 0.00137 2.90759 R81 2.07709 -0.00066 -0.00082 0.00000 -0.00082 2.07627 R82 2.69437 -0.00156 -0.00456 0.00000 -0.00456 2.68981 R83 2.90248 0.00146 -0.00150 0.00000 -0.00150 2.90098 R84 2.07224 -0.00037 -0.00070 0.00000 -0.00070 2.07154 R85 2.67363 -0.00076 -0.00019 0.00000 -0.00019 2.67344 R86 2.07304 -0.00054 -0.00175 0.00000 -0.00175 2.07129 R87 1.84269 0.00073 0.00127 0.00000 0.00127 1.84397 R88 1.83555 -0.00060 -0.00071 0.00000 -0.00071 1.83484 R89 1.84742 0.00106 0.00325 0.00000 0.00325 1.85066 R90 2.53514 -0.00160 -0.00375 0.00000 -0.00375 2.53139 R91 2.28972 -0.00292 -0.00324 0.00000 -0.00324 2.28648 R92 1.85596 0.00072 0.00244 0.00000 0.00244 1.85840 A1 2.16221 0.00073 0.00562 0.00000 0.00564 2.16786 A2 2.11062 -0.00013 0.00383 0.00000 0.00382 2.11444 A3 2.00993 -0.00061 -0.00943 0.00000 -0.00944 2.00049 A4 1.90097 -0.00130 -0.01698 0.00000 -0.01698 1.88399 A5 1.95485 0.00050 -0.00019 0.00000 -0.00019 1.95466 A6 1.96979 0.00253 0.02317 0.00000 0.02316 1.99296 A7 1.88249 0.00176 0.01036 0.00000 0.01037 1.89286 A8 1.83673 0.00051 0.00296 0.00000 0.00295 1.83969 A9 1.91324 -0.00397 -0.01929 0.00000 -0.01930 1.89394 A10 1.88747 0.00109 0.00140 0.00000 0.00139 1.88886 A11 1.87814 -0.00101 -0.00847 0.00000 -0.00847 1.86967 A12 1.96659 0.00053 0.00988 0.00000 0.00987 1.97646 A13 1.88138 0.00001 0.00063 0.00000 0.00063 1.88201 A14 1.89572 -0.00145 -0.00809 0.00000 -0.00808 1.88764 A15 1.95176 0.00084 0.00435 0.00000 0.00435 1.95611 A16 1.93911 -0.00170 -0.01142 0.00000 -0.01140 1.92770 A17 1.90044 -0.00103 -0.02609 0.00000 -0.02609 1.87435 A18 1.83771 0.00135 0.01574 0.00000 0.01573 1.85344 A19 1.90869 0.00112 0.00703 0.00000 0.00705 1.91574 A20 1.95066 0.00059 0.01323 0.00000 0.01323 1.96389 A21 1.92591 -0.00041 -0.00003 0.00000 -0.00003 1.92588 A22 2.12097 0.00045 0.00204 0.00000 0.00206 2.12303 A23 2.05802 0.00015 0.00029 0.00000 0.00029 2.05832 A24 2.10407 -0.00060 -0.00295 0.00000 -0.00295 2.10111 A25 2.04186 -0.00162 -0.00496 0.00000 -0.00492 2.03693 A26 2.13045 -0.00847 -0.01867 0.00000 -0.01867 2.11178 A27 1.88432 -0.00293 -0.02039 0.00000 -0.02039 1.86393 A28 1.89407 -0.00234 -0.01381 0.00000 -0.01381 1.88026 A29 2.09042 0.00011 -0.00388 0.00000 -0.00386 2.08656 A30 2.10185 0.00174 0.00281 0.00000 0.00282 2.10467 A31 2.09063 -0.00180 0.00128 0.00000 0.00129 2.09192 A32 2.15961 -0.00184 -0.00585 0.00000 -0.00585 2.15376 A33 1.83706 -0.00190 -0.00716 0.00000 -0.00716 1.82990 A34 1.95630 -0.00192 -0.01386 0.00000 -0.01385 1.94245 A35 1.94391 0.00056 0.00295 0.00000 0.00295 1.94686 A36 1.89905 0.00142 0.00605 0.00000 0.00606 1.90511 A37 1.91016 0.00179 0.01366 0.00000 0.01366 1.92381 A38 1.91512 0.00011 -0.00115 0.00000 -0.00115 1.91397 A39 1.84734 0.00299 0.04720 0.00000 0.04721 1.89454 A40 1.92715 -0.00228 -0.01851 0.00000 -0.01851 1.90864 A41 1.95514 0.00047 -0.00659 0.00000 -0.00659 1.94856 A42 1.94276 -0.00180 -0.02452 0.00000 -0.02455 1.91821 A43 1.84405 -0.00018 0.00381 0.00000 0.00383 1.84788 A44 1.94376 0.00095 0.00080 0.00000 0.00082 1.94458 A45 1.96008 -0.00231 -0.02397 0.00000 -0.02398 1.93611 A46 1.96309 0.00339 0.01121 0.00000 0.01126 1.97435 A47 1.85659 -0.00120 0.00019 0.00000 0.00019 1.85678 A48 1.84985 -0.00153 -0.01544 0.00000 -0.01544 1.83440 A49 1.89445 0.00155 0.00960 0.00000 0.00960 1.90404 A50 1.94017 0.00011 0.01854 0.00000 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2.70855 D178 -1.47105 -0.00284 -0.02114 0.00000 -0.02114 -1.49219 D179 0.63137 -0.00042 -0.00388 0.00000 -0.00388 0.62749 D180 -3.12534 -0.00222 -0.04546 0.00000 -0.04546 3.11238 D181 -0.01669 0.00174 0.03000 0.00000 0.03001 0.01332 D182 -1.06551 0.00013 -0.00367 0.00000 -0.00367 -1.06918 D183 1.04551 -0.00024 -0.00813 0.00000 -0.00813 1.03738 D184 3.12804 0.00009 -0.00392 0.00000 -0.00392 3.12413 D185 -2.58289 0.00122 0.01213 0.00000 0.01213 -2.57076 D186 1.58574 -0.00001 0.00850 0.00000 0.00850 1.59424 D187 -0.48750 -0.00083 -0.00470 0.00000 -0.00471 -0.49221 D188 1.68485 0.00065 0.00761 0.00000 0.00761 1.69246 D189 -0.42970 -0.00058 0.00398 0.00000 0.00398 -0.42573 D190 -2.50295 -0.00140 -0.00922 0.00000 -0.00923 -2.51217 D191 -0.53486 0.00226 0.02137 0.00000 0.02138 -0.51348 D192 -2.64941 0.00103 0.01774 0.00000 0.01774 -2.63167 D193 1.56053 0.00021 0.00454 0.00000 0.00454 1.56507 D194 -0.69104 0.00086 0.00523 0.00000 0.00522 -0.68582 D195 -2.73778 0.00022 0.00042 0.00000 0.00042 -2.73736 D196 1.55266 -0.00045 -0.00498 0.00000 -0.00498 1.54768 D197 2.46110 0.00047 -0.00311 0.00000 -0.00312 2.45799 D198 -0.68346 -0.00058 -0.02577 0.00000 -0.02577 -0.70923 D199 -1.75609 0.00052 0.00129 0.00000 0.00129 -1.75480 D200 1.38253 -0.00053 -0.02136 0.00000 -0.02136 1.36117 D201 0.22299 -0.00010 0.00053 0.00000 0.00054 0.22352 D202 -2.92157 -0.00114 -0.02212 0.00000 -0.02212 -2.94369 D203 1.60639 -0.00008 0.00403 0.00000 0.00403 1.61042 D204 -0.48838 -0.00021 0.00337 0.00000 0.00337 -0.48501 D205 -2.56416 -0.00007 0.00540 0.00000 0.00540 -2.55875 D206 -0.45245 -0.00079 -0.00098 0.00000 -0.00098 -0.45344 D207 -2.54722 -0.00092 -0.00164 0.00000 -0.00164 -2.54886 D208 1.66018 -0.00077 0.00039 0.00000 0.00039 1.66058 D209 -2.56604 0.00053 0.00776 0.00000 0.00776 -2.55827 D210 1.62238 0.00040 0.00711 0.00000 0.00711 1.62949 D211 -0.45340 0.00054 0.00914 0.00000 0.00914 -0.44426 D212 1.18063 -0.00033 -0.00980 0.00000 -0.00980 1.17083 D213 -0.90413 -0.00048 -0.01365 0.00000 -0.01365 -0.91778 D214 -2.94242 -0.00035 -0.01289 0.00000 -0.01289 -2.95532 D215 0.57196 0.00005 0.00232 0.00000 0.00232 0.57428 D216 2.70368 0.00017 0.00449 0.00000 0.00449 2.70817 D217 -1.54386 0.00004 0.00295 0.00000 0.00295 -1.54091 D218 -0.62084 0.00053 0.00825 0.00000 0.00825 -0.61259 D219 1.41433 -0.00019 0.00514 0.00000 0.00514 1.41947 D220 -2.85472 -0.00095 -0.00041 0.00000 -0.00041 -2.85513 D221 1.46715 0.00075 0.00879 0.00000 0.00879 1.47594 D222 -2.78087 0.00003 0.00568 0.00000 0.00568 -2.77519 D223 -0.76674 -0.00073 0.00013 0.00000 0.00013 -0.76661 D224 -2.70121 0.00073 0.00559 0.00000 0.00559 -2.69563 D225 -0.66605 0.00001 0.00248 0.00000 0.00248 -0.66357 D226 1.34808 -0.00076 -0.00307 0.00000 -0.00307 1.34501 D227 -2.96961 0.00008 0.02345 0.00000 0.02345 -2.94616 D228 -0.84885 0.00006 0.02836 0.00000 0.02836 -0.82049 D229 1.25601 0.00008 0.02538 0.00000 0.02538 1.28139 D230 -1.00029 0.00047 -0.01218 0.00000 -0.01218 -1.01246 D231 1.08756 -0.00056 -0.01298 0.00000 -0.01298 1.07458 D232 -3.10869 -0.00073 -0.01744 0.00000 -0.01744 -3.12614 D233 -3.02843 0.00045 -0.01354 0.00000 -0.01355 -3.04198 D234 -0.94059 -0.00058 -0.01435 0.00000 -0.01435 -0.95494 D235 1.14635 -0.00075 -0.01881 0.00000 -0.01881 1.12753 D236 1.21126 0.00007 -0.01189 0.00000 -0.01189 1.19937 D237 -2.98408 -0.00096 -0.01270 0.00000 -0.01270 -2.99678 D238 -0.89715 -0.00112 -0.01716 0.00000 -0.01716 -0.91431 D239 1.10500 -0.00082 -0.00141 0.00000 -0.00141 1.10359 D240 -1.10013 -0.00054 -0.00468 0.00000 -0.00469 -1.10482 D241 3.12627 -0.00086 -0.00267 0.00000 -0.00267 3.12360 D242 0.01422 -0.00120 -0.02769 0.00000 -0.02769 -0.01347 D243 -3.12444 -0.00016 -0.00525 0.00000 -0.00526 -3.12970 Item Value Threshold Converged? Maximum Force 0.011830 0.000450 NO RMS Force 0.001950 0.000300 NO Maximum Displacement 0.432121 0.001800 NO RMS Displacement 0.085219 0.001200 NO Predicted change in Energy=-2.410516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:59:00 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 -7.489183 -0.162761 0.977934 2 6 0 -5.965570 -0.004291 -0.838356 3 6 0 -6.690674 1.281703 -1.269900 4 6 0 -8.196193 1.079340 -1.053563 5 6 0 -8.455291 0.467808 0.293933 6 1 0 -6.518978 1.403587 -2.349107 7 1 0 -8.671921 2.067891 -1.110537 8 1 0 -9.430353 0.559871 0.759822 9 1 0 -6.341543 -0.828298 -1.457426 10 8 0 -6.208683 -0.320595 0.529561 11 8 0 -4.566128 0.018981 -1.052627 12 8 0 -6.290519 2.418565 -0.537852 13 1 0 -5.435691 2.711292 -0.914785 14 8 0 -8.647866 0.244161 -2.133537 15 1 0 -9.494894 -0.148097 -1.869338 16 6 0 -7.747129 -0.725489 2.352488 17 8 0 -7.059844 -1.807395 2.767237 18 8 0 -8.557745 -0.208054 3.087840 19 6 0 -6.424725 -2.737735 1.866699 20 1 0 -6.421366 -3.688645 2.403408 21 1 0 -6.998031 -2.849640 0.941757 22 1 0 -5.404864 -2.434248 1.631511 23 6 0 -2.384177 -0.451997 -0.208401 24 6 0 -0.955624 1.346286 -0.775940 25 6 0 -1.825472 2.161187 0.213313 26 6 0 -3.310187 1.903027 -0.066765 27 6 0 -3.660682 0.379381 0.005280 28 1 0 -1.831737 -0.490226 0.735107 29 1 0 -1.619129 3.228504 0.052234 30 1 0 -3.901727 2.442460 0.677432 31 1 0 -4.097502 0.135385 0.970720 32 1 0 -0.756145 1.920459 -1.685395 33 8 0 -1.581034 0.163897 -1.218084 34 8 0 0.273004 1.087959 -0.110475 35 8 0 -1.594809 1.800392 1.567273 36 1 0 -0.630433 1.745121 1.673147 37 8 0 -3.632509 2.447515 -1.352146 38 1 0 -3.749813 1.683307 -1.946123 39 6 0 -2.707610 -1.896599 -0.560194 40 8 0 -2.109629 -2.325333 -1.677977 41 8 0 -3.419744 -2.582204 0.143450 42 6 0 -2.371412 -3.698788 -2.022221 43 1 0 -1.817728 -3.876021 -2.944037 44 1 0 -2.024442 -4.363465 -1.227254 45 1 0 -3.441881 -3.853718 -2.178031 46 6 0 2.641455 1.008080 -0.497269 47 6 0 3.537616 -0.979453 0.422505 48 6 0 2.673629 -1.685892 -0.657615 49 6 0 1.251664 -1.106815 -0.641683 50 6 0 1.272627 0.436519 -0.902547 51 1 0 3.346828 0.804167 -1.312635 52 1 0 2.614464 -2.748521 -0.388144 53 1 0 0.656274 -1.593853 -1.416898 54 1 0 1.096849 0.643031 -1.961147 55 1 0 3.461303 -1.496918 1.381969 56 8 0 3.088236 0.350585 0.694817 57 8 0 4.868092 -0.957543 -0.028666 58 8 0 3.202093 -1.525192 -1.959915 59 1 0 4.071074 -1.965012 -1.962605 60 8 0 0.649712 -1.428678 0.608920 61 1 0 0.705101 -0.636414 1.165722 62 6 0 2.600069 2.518607 -0.324291 63 8 0 3.259348 2.941902 0.767470 64 8 0 2.060638 3.246444 -1.127409 65 6 0 3.280879 4.372485 0.954946 66 1 0 3.781740 4.857946 0.114085 67 1 0 2.262372 4.758568 1.037791 68 1 0 3.831773 4.533863 1.881094 69 6 0 7.146026 -1.739070 0.212939 70 6 0 7.533077 0.534130 -0.514854 71 6 0 6.766387 1.169692 0.664108 72 6 0 6.287425 0.104057 1.665310 73 6 0 5.893580 -1.189692 0.938856 74 1 0 7.656008 -2.430134 0.894061 75 1 0 5.893633 1.703029 0.262825 76 1 0 7.141549 -0.134533 2.309695 77 1 0 5.540784 -1.929951 1.666136 78 1 0 6.844881 0.321328 -1.341266 79 8 0 8.116610 -0.730442 -0.082707 80 8 0 8.543126 1.330656 -0.994178 81 1 0 8.896090 1.824649 -0.230275 82 8 0 7.648185 2.088409 1.300048 83 1 0 7.233503 2.350719 2.137896 84 8 0 5.288461 0.620495 2.523680 85 1 0 4.511681 0.861591 1.978179 86 6 0 6.806398 -2.543502 -1.063679 87 8 0 7.660719 -2.323176 -2.071643 88 8 0 5.880397 -3.318064 -1.144679 89 1 0 8.317045 -1.667062 -1.746262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342722 0.0223532 0.0211377 Leave Link 202 at Sat Mar 29 10:59:00 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7760.1835995463 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 10:59:00 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 706 712 719 727 740 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:59:04 2014, MaxMem= 1048576000 cpu: 29.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:59:04 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom3d-213001/Gau-59529.chk" B after Tr= -0.000011 0.000193 -0.000398 Rot= 1.000000 -0.000047 0.000019 -0.000019 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000055 -0.002200 0.005034 Rot= 1.000000 0.000576 -0.000244 0.000244 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 7.77D-02 Max alpha theta= 3.459 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 10:59:08 2014, MaxMem= 1048576000 cpu: 28.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.96861191413 DIIS: error= 6.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96861191413 IErMin= 1 ErrMin= 6.66D-05 ErrMax= 6.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 7.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 18.759 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=1.30D-03 OVMax= 2.65D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.96859450539 Delta-E= 0.000017408744 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96861191413 IErMin= 2 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 7.83D-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= 0.201 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=2.89D-04 DE= 1.74D-05 OVMax= 2.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96859684759 Delta-E= -0.000002342202 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96859684759 IErMin= 1 ErrMin= 6.68D-05 ErrMax= 6.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-06 BMatP= 9.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=2.89D-04 DE=-2.34D-06 OVMax= 5.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.96859682645 Delta-E= 0.000000021142 Rises=F Damp=F DIIS: error= 7.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96859684759 IErMin= 1 ErrMin= 6.68D-05 ErrMax= 7.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 9.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D+00 0.473D+00 Coeff: 0.527D+00 0.473D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=6.50D-04 DE= 2.11D-08 OVMax= 5.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.62D-06 CP: 1.00D+00 9.68D-01 E= -2856.96860262355 Delta-E= -0.000005797101 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96860262355 IErMin= 3 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 9.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-01 0.343D+00 0.641D+00 Coeff: 0.166D-01 0.343D+00 0.641D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.53D-04 DE=-5.80D-06 OVMax= 2.80D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.50D-07 CP: 1.00D+00 9.88D-01 6.52D-01 E= -2856.96860471364 Delta-E= -0.000002090092 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96860471364 IErMin= 4 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.209D+00 0.420D+00 0.377D+00 Coeff: -0.586D-02 0.209D+00 0.420D+00 0.377D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=5.38D-05 DE=-2.09D-06 OVMax= 5.77D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 9.88D-01 6.67D-01 4.11D-01 E= -2856.96860488142 Delta-E= -0.000000167785 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96860488142 IErMin= 5 ErrMin= 6.22D-07 ErrMax= 6.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.939D-01 0.189D+00 0.177D+00 0.543D+00 Coeff: -0.287D-02 0.939D-01 0.189D+00 0.177D+00 0.543D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=5.39D-06 DE=-1.68D-07 OVMax= 1.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.76D-08 CP: 1.00D+00 9.88D-01 6.67D-01 4.17D-01 8.12D-01 E= -2856.96860488229 Delta-E= -0.000000000869 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96860488229 IErMin= 6 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-10 BMatP= 9.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-03 0.205D-01 0.414D-01 0.417D-01 0.349D+00 0.549D+00 Coeff: -0.732D-03 0.205D-01 0.414D-01 0.417D-01 0.349D+00 0.549D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=2.47D-06 DE=-8.69D-10 OVMax= 5.91D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 9.88D-01 6.67D-01 4.18D-01 8.66D-01 CP: 7.28D-01 E= -2856.96860488244 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96860488244 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-11 BMatP= 2.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-04-0.847D-04 0.239D-04 0.189D-02 0.151D+00 0.355D+00 Coeff-Com: 0.492D+00 Coeff: -0.736D-04-0.847D-04 0.239D-04 0.189D-02 0.151D+00 0.355D+00 Coeff: 0.492D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=7.92D-07 DE=-1.49D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -2856.96860488 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0087 KE= 2.832462818458D+03 PE=-2.221262213480D+04 EE= 8.763007111910D+03 Leave Link 502 at Sat Mar 29 11:02:53 2014, MaxMem= 1048576000 cpu: 1791.0 (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 11:02:53 2014, MaxMem= 1048576000 cpu: 6.1 (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 11:02:53 2014, MaxMem= 1048576000 cpu: 0.2 (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 11:04:48 2014, MaxMem= 1048576000 cpu: 914.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.08643668D+00 1.94230063D-01-2.90691358D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006794 0.000054803 0.000020097 2 6 -0.000015079 -0.000239885 0.000067756 3 6 0.000176533 0.000070422 0.000134347 4 6 -0.000104405 -0.000153318 -0.000175289 5 6 0.000092307 0.000118315 0.000055114 6 1 -0.000041541 0.000003702 -0.000058364 7 1 0.000006440 0.000012658 0.000010935 8 1 0.000000139 -0.000009268 -0.000005726 9 1 -0.000017730 -0.000073494 0.000088938 10 8 0.000099027 0.000101935 -0.000122357 11 8 0.000098746 0.000546344 0.000035576 12 8 -0.000179121 -0.000055075 -0.000121728 13 1 0.000122978 -0.000115789 0.000105133 14 8 0.000083293 0.000030598 0.000123784 15 1 0.000006342 0.000064075 -0.000003042 16 6 -0.000191478 -0.000174609 -0.000147672 17 8 0.000044710 0.000112509 0.000136679 18 8 0.000117832 -0.000109067 0.000007609 19 6 0.000072233 0.000037238 0.000038509 20 1 -0.000032651 0.000057767 0.000048048 21 1 -0.000068731 0.000042596 -0.000032618 22 1 -0.000029881 -0.000028124 -0.000026594 23 6 0.000190622 -0.000232428 0.000091000 24 6 0.000311229 0.000060602 0.000283091 25 6 -0.000085078 0.000113356 -0.000204018 26 6 -0.000008846 0.000171788 -0.000301860 27 6 -0.000352791 -0.000598779 -0.000006214 28 1 0.000002744 -0.000020731 -0.000114631 29 1 0.000147354 -0.000138587 0.000030783 30 1 0.000083193 0.000128977 -0.000142509 31 1 0.000023165 0.000022803 0.000010750 32 1 -0.000094220 0.000060351 -0.000016744 33 8 -0.000081712 -0.000117556 0.000005179 34 8 -0.000209823 -0.000063477 0.000053749 35 8 0.000666535 -0.000176661 -0.000020578 36 1 -0.000382963 0.000172911 0.000114361 37 8 -0.000257728 -0.000053806 0.000157670 38 1 0.000178881 0.000078878 -0.000022123 39 6 0.000143449 0.000102317 -0.000374150 40 8 -0.000154212 0.000021301 0.000238147 41 8 0.000026057 -0.000095698 0.000077105 42 6 0.000014043 0.000062130 0.000022613 43 1 -0.000001665 -0.000021681 -0.000001316 44 1 0.000016822 0.000014265 -0.000003859 45 1 -0.000017043 -0.000022243 -0.000012003 46 6 0.000024458 0.000065043 -0.000176419 47 6 -0.000301239 0.000146921 -0.000076028 48 6 -0.000017258 -0.000057301 0.000209527 49 6 -0.000624561 -0.000629089 0.000209394 50 6 0.000166692 0.000481199 0.000103470 51 1 -0.000017003 -0.000078785 0.000105311 52 1 0.000009356 0.000014042 0.000064911 53 1 0.000016609 0.000155022 -0.000054031 54 1 0.000045130 0.000087134 -0.000077686 55 1 0.000007824 0.000003522 0.000010575 56 8 0.000069757 -0.000342821 -0.000011057 57 8 0.000099315 -0.000158230 -0.000055227 58 8 -0.000026959 0.000023311 -0.000100196 59 1 0.000080135 -0.000008859 -0.000058566 60 8 0.001007391 0.000105854 -0.000021798 61 1 -0.000693629 0.000125616 -0.000140955 62 6 -0.000853527 -0.000014496 0.000243348 63 8 0.000272723 0.000127300 -0.000065949 64 8 0.000351690 0.000061397 -0.000057922 65 6 0.000007964 -0.000062789 -0.000039770 66 1 -0.000007653 0.000024579 -0.000001641 67 1 -0.000012429 0.000009929 -0.000008660 68 1 0.000011410 0.000014981 -0.000008947 69 6 0.000064585 -0.000137867 0.000113323 70 6 -0.000117145 -0.000012883 0.000059270 71 6 -0.000072141 0.000048790 -0.000076069 72 6 -0.000067964 0.000031649 0.000000198 73 6 0.000017857 0.000000143 -0.000024913 74 1 -0.000003129 0.000023710 0.000045706 75 1 0.000049892 0.000033342 0.000007130 76 1 -0.000018355 0.000023205 0.000022198 77 1 -0.000001169 -0.000027376 -0.000048386 78 1 0.000028037 0.000025104 0.000045375 79 8 0.000027326 -0.000033446 -0.000175945 80 8 -0.000045890 -0.000028530 -0.000009881 81 1 0.000054154 -0.000021975 0.000020599 82 8 0.000057981 -0.000038764 0.000030972 83 1 -0.000033424 0.000006650 -0.000076671 84 8 -0.000022010 -0.000058870 0.000097760 85 1 0.000132733 0.000073956 -0.000125375 86 6 -0.000206263 0.000339559 -0.000292746 87 8 -0.000055766 -0.000031805 0.000181199 88 8 0.000096302 -0.000036040 0.000142678 89 1 0.000107013 -0.000034394 0.000028320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007391 RMS 0.000169776 Leave Link 716 at Sat Mar 29 11:04:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529796 RMS 0.000104088 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 = .10409D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 33 32 34 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 ITU= 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00274 0.00004 0.00267 0.00328 0.00379 Eigenvalues --- 0.00446 0.00494 0.00534 0.00578 0.00665 Eigenvalues --- 0.00717 0.00803 0.00951 0.01047 0.01089 Eigenvalues --- 0.01114 0.01239 0.01272 0.01292 0.01355 Eigenvalues --- 0.01375 0.01379 0.01443 0.01469 0.01511 Eigenvalues --- 0.01537 0.01573 0.01593 0.01655 0.01711 Eigenvalues --- 0.01871 0.01924 0.02103 0.02161 0.02195 Eigenvalues --- 0.02216 0.02390 0.02462 0.02880 0.02982 Eigenvalues --- 0.03082 0.03281 0.03596 0.03737 0.03799 Eigenvalues --- 0.03855 0.04271 0.04323 0.04421 0.04502 Eigenvalues --- 0.04512 0.04657 0.04684 0.04716 0.04771 Eigenvalues --- 0.04819 0.04858 0.04899 0.04951 0.04965 Eigenvalues --- 0.05063 0.05072 0.05147 0.05238 0.05341 Eigenvalues --- 0.05471 0.05611 0.05673 0.05680 0.05754 Eigenvalues --- 0.05891 0.05985 0.06008 0.06145 0.06185 Eigenvalues --- 0.06486 0.06537 0.06574 0.06698 0.06772 Eigenvalues --- 0.06864 0.06914 0.06948 0.07061 0.07132 Eigenvalues --- 0.07254 0.07418 0.07485 0.07651 0.08085 Eigenvalues --- 0.08327 0.08681 0.08747 0.09009 0.09248 Eigenvalues --- 0.09581 0.09742 0.10072 0.10237 0.10245 Eigenvalues --- 0.10348 0.10690 0.10692 0.10733 0.11041 Eigenvalues --- 0.11486 0.11632 0.12319 0.12472 0.13223 Eigenvalues --- 0.13428 0.14851 0.15438 0.15621 0.15702 Eigenvalues --- 0.15872 0.15898 0.15959 0.15977 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16020 0.16026 0.16056 0.16081 0.16120 Eigenvalues --- 0.16196 0.16264 0.16435 0.16603 0.16755 Eigenvalues --- 0.16870 0.17363 0.17560 0.17685 0.18513 Eigenvalues --- 0.19111 0.19368 0.19564 0.19823 0.20169 Eigenvalues --- 0.20473 0.20814 0.21142 0.21774 0.21836 Eigenvalues --- 0.22196 0.23368 0.23779 0.23995 0.24410 Eigenvalues --- 0.24660 0.24963 0.24986 0.25020 0.25035 Eigenvalues --- 0.25082 0.25216 0.25278 0.25498 0.26230 Eigenvalues --- 0.26365 0.26631 0.26782 0.27137 0.27305 Eigenvalues --- 0.27482 0.27554 0.27693 0.27902 0.28052 Eigenvalues --- 0.28371 0.28403 0.29072 0.29646 0.29886 Eigenvalues --- 0.30247 0.30375 0.30444 0.30481 0.30594 Eigenvalues --- 0.30626 0.30646 0.30717 0.30776 0.30794 Eigenvalues --- 0.30810 0.30869 0.30912 0.31084 0.31155 Eigenvalues --- 0.31168 0.31220 0.31433 0.31618 0.31658 Eigenvalues --- 0.31703 0.31790 0.31818 0.31863 0.31935 Eigenvalues --- 0.31942 0.31950 0.31998 0.32439 0.32545 Eigenvalues --- 0.33429 0.33592 0.34029 0.36770 0.37648 Eigenvalues --- 0.38663 0.38912 0.40014 0.40274 0.40696 Eigenvalues --- 0.40879 0.40947 0.41106 0.41237 0.41578 Eigenvalues --- 0.41819 0.42201 0.42475 0.42557 0.42933 Eigenvalues --- 0.43269 0.43535 0.43781 0.44180 0.44332 Eigenvalues --- 0.44878 0.46243 0.46847 0.47560 0.49921 Eigenvalues --- 0.50423 0.51828 0.52408 0.52689 0.53110 Eigenvalues --- 0.53321 0.53403 0.53432 0.53477 0.53689 Eigenvalues --- 0.53965 0.54135 0.54453 0.54631 0.55143 Eigenvalues --- 0.61427 0.67879 0.87876 0.89999 0.90116 Eigenvalues --- 0.90327 Eigenvalue 1 is -2.74D-03 should be greater than 0.000000 Eigenvector: D175 D174 D176 D71 D201 1 -0.49069 -0.47674 -0.47238 0.09732 -0.09525 D202 D132 D136 D106 D197 1 -0.09476 -0.09264 -0.09042 0.08706 -0.08518 RFO step: Lambda=-2.89361870D-03 EMin=-2.73858404D-03 I= 1 Eig= -2.74D-03 Dot1= -3.98D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.98D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.94D-06. Quartic linear search produced a step of 0.00134. Iteration 1 RMS(Cart)= 0.09940196 RMS(Int)= 0.00732971 Iteration 2 RMS(Cart)= 0.00808487 RMS(Int)= 0.00035233 Iteration 3 RMS(Cart)= 0.00036049 RMS(Int)= 0.00003058 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003058 ITry= 1 IFail=0 DXMaxC= 4.29D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53452 0.00000 0.00000 -0.00016 -0.00016 2.53436 R2 2.58114 0.00007 0.00000 0.00236 0.00237 2.58351 R3 2.84879 0.00005 0.00000 0.00255 0.00254 2.85133 R4 2.90661 -0.00015 0.00000 -0.00157 -0.00156 2.90505 R5 2.07319 0.00001 0.00000 0.00154 0.00154 2.07472 R6 2.69268 -0.00012 0.00000 0.00111 0.00111 2.69379 R7 2.67574 -0.00011 0.00000 0.00211 0.00211 2.67786 R8 2.89957 -0.00005 0.00000 -0.00096 -0.00097 2.89860 R9 2.07786 0.00005 0.00000 0.00114 0.00114 2.07900 R10 2.66476 -0.00016 0.00000 -0.00092 -0.00092 2.66384 R11 2.83890 0.00000 0.00000 -0.00286 -0.00287 2.83603 R12 2.07595 0.00001 0.00000 0.00097 0.00097 2.07691 R13 2.71745 -0.00017 0.00000 -0.00159 -0.00159 2.71586 R14 2.04952 0.00000 0.00000 0.00030 0.00030 2.04983 R15 2.71811 -0.00033 0.00000 0.00217 0.00217 2.72028 R16 1.85010 0.00003 0.00000 -0.00096 -0.00096 1.84914 R17 1.83325 -0.00003 0.00000 -0.00040 -0.00040 1.83286 R18 2.54580 -0.00013 0.00000 -0.00479 -0.00478 2.54102 R19 2.28772 -0.00012 0.00000 0.00032 0.00032 2.28805 R20 2.72532 -0.00010 0.00000 -0.00286 -0.00286 2.72246 R21 2.06344 -0.00003 0.00000 0.00051 0.00051 2.06395 R22 2.06726 0.00006 0.00000 0.00175 0.00175 2.06901 R23 2.05931 -0.00003 0.00000 -0.00083 -0.00083 2.05848 R24 2.90693 0.00012 0.00000 0.00521 0.00516 2.91210 R25 2.06738 -0.00010 0.00000 -0.00020 -0.00019 2.06718 R26 2.70160 -0.00016 0.00000 -0.00154 -0.00154 2.70006 R27 2.87539 -0.00006 0.00000 -0.00026 -0.00026 2.87513 R28 2.92714 -0.00037 0.00000 -0.00089 -0.00086 2.92628 R29 2.06713 0.00003 0.00000 0.00095 0.00095 2.06808 R30 2.66222 0.00012 0.00000 -0.00047 -0.00046 2.66176 R31 2.68521 -0.00053 0.00000 0.00375 0.00375 2.68896 R32 2.89657 0.00009 0.00000 -0.00162 -0.00159 2.89498 R33 2.07671 -0.00011 0.00000 -0.00114 -0.00114 2.07558 R34 2.68354 0.00014 0.00000 0.00006 0.00006 2.68359 R35 2.95761 0.00044 0.00000 0.00357 0.00355 2.96115 R36 2.06555 -0.00008 0.00000 0.00080 0.00080 2.06635 R37 2.70737 -0.00010 0.00000 -0.00237 -0.00237 2.70499 R38 2.05487 0.00000 0.00000 0.00150 0.00150 2.05637 R39 2.70633 -0.00037 0.00000 0.00336 0.00337 2.70970 R40 1.83633 -0.00038 0.00000 -0.00363 -0.00363 1.83270 R41 1.84244 -0.00007 0.00000 0.00174 0.00174 1.84418 R42 2.52887 -0.00027 0.00000 -0.00275 -0.00275 2.52612 R43 2.29297 0.00008 0.00000 -0.00001 -0.00001 2.29295 R44 2.72108 -0.00004 0.00000 0.00018 0.00018 2.72126 R45 2.05947 0.00001 0.00000 0.00072 0.00072 2.06020 R46 2.06505 -0.00001 0.00000 0.00059 0.00059 2.06564 R47 2.06507 0.00002 0.00000 0.00088 0.00087 2.06594 R48 2.90590 -0.00021 0.00000 -0.00862 -0.00861 2.89729 R49 2.07350 -0.00008 0.00000 0.00143 0.00143 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0.95816 D161 3.00483 0.00004 0.00000 -0.00761 -0.00761 2.99722 D162 1.10598 0.00000 0.00000 0.00428 0.00429 1.11027 D163 -3.06122 -0.00001 0.00000 0.00728 0.00726 -3.05396 D164 -0.99251 -0.00001 0.00000 0.00468 0.00468 -0.98783 D165 -2.49607 0.00000 0.00000 0.01756 0.01756 -2.47850 D166 -0.42684 0.00003 0.00000 0.01405 0.01406 -0.41277 D167 1.66974 0.00004 0.00000 0.01702 0.01702 1.68677 D168 1.68493 0.00002 0.00000 0.02228 0.02227 1.70720 D169 -2.52903 0.00004 0.00000 0.01877 0.01877 -2.51025 D170 -0.43245 0.00006 0.00000 0.02173 0.02173 -0.41071 D171 -0.37981 -0.00003 0.00000 0.00070 0.00069 -0.37912 D172 1.68942 0.00000 0.00000 -0.00280 -0.00281 1.68661 D173 -2.49719 0.00001 0.00000 0.00016 0.00015 -2.49703 D174 1.75724 0.00039 0.00002 0.28604 0.28610 2.04334 D175 -0.38486 0.00046 0.00002 0.29442 0.29447 -0.09038 D176 -2.47239 0.00038 0.00002 0.28343 0.28338 -2.18901 D177 2.70855 -0.00019 0.00000 0.04032 0.04035 2.74891 D178 -1.49219 -0.00021 0.00000 0.03401 0.03398 -1.45821 D179 0.62749 -0.00012 0.00000 0.03711 0.03712 0.66460 D180 3.11238 -0.00017 0.00001 -0.00976 -0.00974 3.10264 D181 0.01332 0.00017 0.00000 -0.00064 -0.00066 0.01266 D182 -1.06918 0.00001 0.00000 -0.00063 -0.00063 -1.06981 D183 1.03738 0.00001 0.00000 -0.00046 -0.00046 1.03692 D184 3.12413 0.00001 0.00000 0.00013 0.00013 3.12426 D185 -2.57076 0.00007 0.00000 -0.01516 -0.01516 -2.58592 D186 1.59424 0.00003 0.00000 -0.01290 -0.01291 1.58133 D187 -0.49221 -0.00003 0.00000 -0.01205 -0.01205 -0.50425 D188 1.69246 0.00001 0.00000 -0.02133 -0.02132 1.67114 D189 -0.42573 -0.00003 0.00000 -0.01908 -0.01906 -0.44479 D190 -2.51217 -0.00008 0.00000 -0.01822 -0.01820 -2.53038 D191 -0.51348 0.00011 0.00000 -0.01561 -0.01561 -0.52910 D192 -2.63167 0.00007 0.00000 -0.01336 -0.01336 -2.64503 D193 1.56507 0.00001 0.00000 -0.01250 -0.01250 1.55257 D194 -0.68582 0.00009 0.00000 0.01297 0.01298 -0.67284 D195 -2.73736 0.00004 0.00000 0.01043 0.01045 -2.72691 D196 1.54768 -0.00005 0.00000 0.00526 0.00526 1.55294 D197 2.45799 0.00011 0.00000 0.05111 0.05110 2.50908 D198 -0.70923 -0.00002 0.00000 0.05081 0.05081 -0.65842 D199 -1.75480 0.00008 0.00000 0.04943 0.04943 -1.70537 D200 1.36117 -0.00005 0.00000 0.04914 0.04914 1.41030 D201 0.22352 0.00011 0.00000 0.05715 0.05716 0.28069 D202 -2.94369 -0.00003 0.00000 0.05686 0.05687 -2.88682 D203 1.61042 0.00001 0.00000 -0.00530 -0.00530 1.60512 D204 -0.48501 -0.00001 0.00000 -0.00508 -0.00508 -0.49008 D205 -2.55875 0.00001 0.00000 -0.00771 -0.00772 -2.56647 D206 -0.45344 -0.00003 0.00000 -0.00554 -0.00553 -0.45897 D207 -2.54886 -0.00005 0.00000 -0.00532 -0.00531 -2.55417 D208 1.66058 -0.00003 0.00000 -0.00795 -0.00794 1.65263 D209 -2.55827 0.00002 0.00000 -0.00453 -0.00453 -2.56280 D210 1.62949 0.00000 0.00000 -0.00431 -0.00430 1.62519 D211 -0.44426 0.00002 0.00000 -0.00694 -0.00694 -0.45120 D212 1.17083 -0.00004 0.00000 0.00204 0.00202 1.17286 D213 -0.91778 -0.00003 0.00000 0.00222 0.00222 -0.91556 D214 -2.95532 0.00000 0.00000 0.00245 0.00244 -2.95287 D215 0.57428 0.00006 0.00000 0.00022 0.00022 0.57449 D216 2.70817 0.00003 0.00000 0.00023 0.00023 2.70840 D217 -1.54091 0.00001 0.00000 -0.00043 -0.00043 -1.54134 D218 -0.61259 0.00003 0.00000 -0.00388 -0.00386 -0.61645 D219 1.41947 0.00000 0.00000 -0.00631 -0.00631 1.41316 D220 -2.85513 -0.00001 0.00000 -0.00535 -0.00534 -2.86047 D221 1.47594 0.00003 0.00000 -0.00300 -0.00299 1.47295 D222 -2.77519 0.00000 0.00000 -0.00543 -0.00544 -2.78062 D223 -0.76661 -0.00001 0.00000 -0.00447 -0.00446 -0.77107 D224 -2.69563 0.00004 0.00000 -0.00197 -0.00195 -2.69758 D225 -0.66357 0.00001 0.00000 -0.00440 -0.00440 -0.66797 D226 1.34501 0.00000 0.00000 -0.00343 -0.00343 1.34158 D227 -2.94616 -0.00003 0.00000 0.00975 0.00975 -2.93640 D228 -0.82049 -0.00005 0.00000 0.00496 0.00495 -0.81554 D229 1.28139 -0.00001 0.00000 0.00592 0.00592 1.28730 D230 -1.01246 -0.00003 0.00000 0.02333 0.02333 -0.98913 D231 1.07458 -0.00003 0.00000 0.01758 0.01757 1.09215 D232 -3.12614 -0.00004 0.00000 0.01857 0.01857 -3.10757 D233 -3.04198 -0.00002 0.00000 0.02554 0.02555 -3.01643 D234 -0.95494 -0.00002 0.00000 0.01979 0.01979 -0.93515 D235 1.12753 -0.00003 0.00000 0.02078 0.02078 1.14831 D236 1.19937 -0.00006 0.00000 0.02357 0.02357 1.22294 D237 -2.99678 -0.00006 0.00000 0.01782 0.01781 -2.97897 D238 -0.91431 -0.00007 0.00000 0.01881 0.01880 -0.89550 D239 1.10359 -0.00007 0.00000 0.00949 0.00947 1.11307 D240 -1.10482 -0.00007 0.00000 0.01181 0.01182 -1.09300 D241 3.12360 -0.00008 0.00000 0.01027 0.01027 3.13387 D242 -0.01347 0.00002 0.00000 0.02977 0.02977 0.01631 D243 -3.12970 0.00015 0.00000 0.03011 0.03011 -3.09959 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.428587 0.001800 NO RMS Displacement 0.100811 0.001200 NO Predicted change in Energy=-8.913053D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:04:49 2014, MaxMem= 1048576000 cpu: 4.7 (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 -7.502992 -0.052211 1.006127 2 6 0 -5.986894 -0.019303 -0.824850 3 6 0 -6.671313 1.273036 -1.298848 4 6 0 -8.181041 1.127724 -1.069989 5 6 0 -8.449544 0.588469 0.304567 6 1 0 -6.502607 1.349972 -2.383269 7 1 0 -8.627544 2.126821 -1.171794 8 1 0 -9.416065 0.739181 0.773334 9 1 0 -6.394591 -0.850220 -1.415387 10 8 0 -6.231526 -0.275323 0.555961 11 8 0 -4.588369 -0.047207 -1.051589 12 8 0 -6.232608 2.421538 -0.609227 13 1 0 -5.366704 2.665826 -0.993988 14 8 0 -8.659900 0.256602 -2.107916 15 1 0 -9.515127 -0.099844 -1.821122 16 6 0 -7.777554 -0.548398 2.404366 17 8 0 -7.106745 -1.613188 2.877991 18 8 0 -8.578437 0.018745 3.113541 19 6 0 -6.448513 -2.573988 2.029991 20 1 0 -6.451112 -3.500774 2.607872 21 1 0 -7.006547 -2.725938 1.100338 22 1 0 -5.427006 -2.271652 1.802628 23 6 0 -2.390009 -0.545361 -0.235352 24 6 0 -0.938411 1.258577 -0.745810 25 6 0 -1.817603 2.067842 0.239086 26 6 0 -3.295868 1.817948 -0.075844 27 6 0 -3.660696 0.295653 -0.005620 28 1 0 -1.848699 -0.617583 0.712488 29 1 0 -1.608366 3.135717 0.089981 30 1 0 -3.901245 2.370651 0.647827 31 1 0 -4.091401 0.052979 0.963785 32 1 0 -0.727367 1.844571 -1.645670 33 8 0 -1.564666 0.087435 -1.215085 34 8 0 0.287944 0.987367 -0.077051 35 8 0 -1.610526 1.705722 1.596533 36 1 0 -0.651118 1.657340 1.729764 37 8 0 -3.572166 2.350586 -1.375429 38 1 0 -3.664320 1.575346 -1.960993 39 6 0 -2.716155 -1.976642 -0.635204 40 8 0 -2.157539 -2.353691 -1.789638 41 8 0 -3.427745 -2.687119 0.043876 42 6 0 -2.445554 -3.704967 -2.195584 43 1 0 -1.922750 -3.840500 -3.142613 44 1 0 -2.081385 -4.413219 -1.446850 45 1 0 -3.522595 -3.840494 -2.325235 46 6 0 2.644679 0.962310 -0.491840 47 6 0 3.583804 -1.018460 0.408365 48 6 0 2.734610 -1.734844 -0.672414 49 6 0 1.302260 -1.187232 -0.654979 50 6 0 1.290499 0.364709 -0.891472 51 1 0 3.344595 0.787902 -1.319679 52 1 0 2.697073 -2.799287 -0.405053 53 1 0 0.724991 -1.675169 -1.444821 54 1 0 1.098387 0.585799 -1.944428 55 1 0 3.512309 -1.543203 1.364614 56 8 0 3.121031 0.302973 0.685502 57 8 0 4.915558 -0.974100 -0.042756 58 8 0 3.255469 -1.559042 -1.977051 59 1 0 4.129935 -1.986237 -1.980500 60 8 0 0.721786 -1.541168 0.595673 61 1 0 0.520459 -0.715485 1.061472 62 6 0 2.562258 2.469341 -0.299554 63 8 0 3.274940 2.905330 0.753061 64 8 0 1.956464 3.190117 -1.061646 65 6 0 3.269970 4.334863 0.948389 66 1 0 3.706772 4.837327 0.081716 67 1 0 2.248201 4.693503 1.094829 68 1 0 3.871881 4.506211 1.840858 69 6 0 7.220728 -1.658949 0.194869 70 6 0 7.475353 0.643926 -0.491781 71 6 0 6.691057 1.216081 0.707211 72 6 0 6.280526 0.104337 1.686530 73 6 0 5.942562 -1.186088 0.927544 74 1 0 7.765577 -2.333391 0.866308 75 1 0 5.787192 1.713178 0.328245 76 1 0 7.155823 -0.108875 2.312113 77 1 0 5.618629 -1.958167 1.635563 78 1 0 6.788070 0.408328 -1.313410 79 8 0 8.133357 -0.594431 -0.090903 80 8 0 8.435226 1.501568 -0.969038 81 1 0 8.771832 2.000721 -0.200910 82 8 0 7.533032 2.163182 1.355777 83 1 0 7.117532 2.379050 2.206292 84 8 0 5.271086 0.548049 2.572367 85 1 0 4.471393 0.756062 2.046277 86 6 0 6.916122 -2.459774 -1.092149 87 8 0 7.790776 -2.230927 -2.081424 88 8 0 5.997160 -3.239679 -1.194639 89 1 0 8.451802 -1.592872 -1.730460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1343672 0.0222627 0.0211193 Leave Link 202 at Sat Mar 29 11:04:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7756.3065353965 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 11:04:49 2014, MaxMem= 1048576000 cpu: 0.7 (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= 696 703 713 720 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:04:54 2014, MaxMem= 1048576000 cpu: 42.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:04:55 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.006193 0.003645 0.000492 Rot= 1.000000 0.000703 0.000096 -0.000298 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= -2856.85960676292 Leave Link 401 at Sat Mar 29 11:05:06 2014, MaxMem= 1048576000 cpu: 91.2 (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= -2856.92690434290 DIIS: error= 3.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92690434290 IErMin= 1 ErrMin= 3.13D-03 ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-02 BMatP= 2.32D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-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=3.23D-04 MaxDP=4.83D-02 OVMax= 3.06D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.23D-04 CP: 9.99D-01 E= -2856.96718858736 Delta-E= -0.040284244466 Rises=F Damp=F DIIS: error= 6.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96718858736 IErMin= 2 ErrMin= 6.04D-04 ErrMax= 6.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-04 BMatP= 2.32D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.04D-03 Coeff-Com: -0.221D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.220D-01 0.102D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.45D-05 MaxDP=8.73D-03 DE=-4.03D-02 OVMax= 7.15D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.34D-05 CP: 9.99D-01 1.04D+00 E= -2856.96679575172 Delta-E= 0.000392835642 Rises=F Damp=F DIIS: error= 9.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96718858736 IErMin= 2 ErrMin= 6.04D-04 ErrMax= 9.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 7.73D-04 IDIUse=3 WtCom= 2.42D-01 WtEn= 7.58D-01 Coeff-Com: -0.453D-01 0.636D+00 0.409D+00 Coeff-En: 0.000D+00 0.602D+00 0.398D+00 Coeff: -0.109D-01 0.610D+00 0.401D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.86D-05 MaxDP=5.44D-03 DE= 3.93D-04 OVMax= 5.73D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.15D-05 CP: 9.99D-01 1.07D+00 4.88D-01 E= -2856.96801506187 Delta-E= -0.001219310145 Rises=F Damp=F DIIS: error= 3.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96801506187 IErMin= 4 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 7.73D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: -0.227D-01 0.257D+00 0.227D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.226D-01 0.256D+00 0.226D+00 0.541D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.57D-03 DE=-1.22D-03 OVMax= 1.95D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.27D-06 CP: 9.99D-01 1.08D+00 5.21D-01 7.22D-01 E= -2856.96805513368 Delta-E= -0.000040071818 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96805513368 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 6.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.759D-02 0.690D-01 0.842D-01 0.353D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.169D+00 0.831D+00 Coeff: -0.758D-02 0.689D-01 0.841D-01 0.353D+00 0.502D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=5.13D-04 DE=-4.01D-05 OVMax= 7.59D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96798806785 Delta-E= 0.000067065830 Rises=F Damp=F DIIS: error= 8.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96798806785 IErMin= 1 ErrMin= 8.21D-05 ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-06 BMatP= 7.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=5.13D-04 DE= 6.71D-05 OVMax= 4.43D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.96799291566 Delta-E= -0.000004847801 Rises=F Damp=F DIIS: error= 5.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96799291566 IErMin= 2 ErrMin= 5.61D-05 ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 7.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D+00 0.672D+00 Coeff: 0.328D+00 0.672D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=4.24D-04 DE=-4.85D-06 OVMax= 6.27D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.60D-06 CP: 1.00D+00 9.90D-01 E= -2856.96799235884 Delta-E= 0.000000556820 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96799291566 IErMin= 2 ErrMin= 5.61D-05 ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-02 0.526D+00 0.466D+00 Coeff: 0.821D-02 0.526D+00 0.466D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.78D-04 DE= 5.57D-07 OVMax= 3.83D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 1.00D+00 4.90D-01 E= -2856.96799515947 Delta-E= -0.000002800631 Rises=F Damp=F DIIS: error= 9.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96799515947 IErMin= 4 ErrMin= 9.50D-06 ErrMax= 9.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-02 0.306D+00 0.288D+00 0.410D+00 Coeff: -0.444D-02 0.306D+00 0.288D+00 0.410D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=4.21D-05 DE=-2.80D-06 OVMax= 4.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.00D+00 4.94D-01 4.86D-01 E= -2856.96799523816 Delta-E= -0.000000078699 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96799523816 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.133D+00 0.127D+00 0.218D+00 0.524D+00 Coeff: -0.270D-02 0.133D+00 0.127D+00 0.218D+00 0.524D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=5.87D-06 DE=-7.87D-08 OVMax= 6.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 1.00D+00 4.93D-01 4.83D-01 6.93D-01 E= -2856.96799524024 Delta-E= -0.000000002072 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96799524024 IErMin= 6 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 2.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.441D-01 0.423D-01 0.794D-01 0.262D+00 0.573D+00 Coeff: -0.102D-02 0.441D-01 0.423D-01 0.794D-01 0.262D+00 0.573D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=2.20D-06 DE=-2.07D-09 OVMax= 3.71D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.00D+00 4.93D-01 4.89D-01 7.19D-01 CP: 8.38D-01 E= -2856.96799524078 Delta-E= -0.000000000544 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96799524078 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-11 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03 0.284D-02 0.284D-02 0.943D-02 0.685D-01 0.363D+00 Coeff-Com: 0.553D+00 Coeff: -0.140D-03 0.284D-02 0.284D-02 0.943D-02 0.685D-01 0.363D+00 Coeff: 0.553D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=1.38D-06 DE=-5.44D-10 OVMax= 2.02D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.47D-09 CP: 1.00D+00 1.00D+00 4.93D-01 4.91D-01 7.29D-01 CP: 8.80D-01 6.89D-01 E= -2856.96799524069 Delta-E= 0.000000000091 Rises=F Damp=F DIIS: error= 8.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96799524078 IErMin= 8 ErrMin= 8.49D-08 ErrMax= 8.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-12 BMatP= 4.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-04-0.414D-02-0.389D-02-0.461D-02 0.904D-02 0.159D+00 Coeff-Com: 0.361D+00 0.483D+00 Coeff: 0.459D-04-0.414D-02-0.389D-02-0.461D-02 0.904D-02 0.159D+00 Coeff: 0.361D+00 0.483D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.50D-09 MaxDP=4.51D-07 DE= 9.09D-11 OVMax= 7.05D-07 SCF Done: E(RB3LYP) = -2856.96799524 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0086 KE= 2.832468578824D+03 PE=-2.220481979075D+04 EE= 8.759076681285D+03 Leave Link 502 at Sat Mar 29 11:11:40 2014, MaxMem= 1048576000 cpu: 3139.3 (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 11:11:41 2014, MaxMem= 1048576000 cpu: 6.2 (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 11:11:41 2014, MaxMem= 1048576000 cpu: 0.2 (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 11:13:35 2014, MaxMem= 1048576000 cpu: 910.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.83070724D+00 1.60474505D-01-3.04218722D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000458755 -0.000027453 0.000375145 2 6 0.000051936 -0.000100535 -0.000757358 3 6 -0.000282088 0.000379919 -0.000399973 4 6 0.000739791 0.000754475 -0.000508862 5 6 -0.000581412 -0.000387757 0.000348411 6 1 0.000229031 0.000080002 0.000333526 7 1 0.000140477 -0.000291699 -0.000028843 8 1 0.000158256 -0.000306977 0.000074770 9 1 0.000188722 -0.000073430 0.001013831 10 8 -0.000212458 0.000324028 -0.000578631 11 8 0.001876845 0.000194876 0.001149483 12 8 -0.000637330 -0.000187810 -0.000381664 13 1 0.000610921 0.000431339 0.000134000 14 8 -0.000368913 -0.000072545 0.000140672 15 1 -0.000270742 -0.000150377 -0.000177149 16 6 0.000786329 0.002936391 0.000494535 17 8 0.001117249 -0.001002819 0.000171400 18 8 -0.000794585 -0.000284884 -0.000820559 19 6 -0.001648272 -0.001417321 0.000149695 20 1 0.000408034 0.000061806 -0.000409678 21 1 0.001146923 -0.000398522 0.000520324 22 1 0.000412575 -0.000761568 -0.000505086 23 6 0.001668587 -0.000349944 0.000777757 24 6 0.000488878 0.002411404 -0.000629309 25 6 0.000866217 0.000455492 0.000237666 26 6 0.000682832 -0.001028783 0.001819522 27 6 -0.001855418 0.000514776 -0.000053849 28 1 -0.000443152 0.000405998 0.000780026 29 1 0.000611290 -0.000031171 -0.000654368 30 1 -0.000405123 -0.000485166 -0.000675584 31 1 0.000832066 0.000242158 -0.000205647 32 1 -0.000059185 -0.000029123 0.000728217 33 8 0.000084085 -0.000340229 -0.000201040 34 8 -0.003644561 -0.003081354 0.000243593 35 8 -0.001387903 -0.002345444 -0.000448259 36 1 0.001316582 0.000710978 -0.000105107 37 8 -0.000517374 -0.001441627 -0.000870724 38 1 -0.000451761 0.001936367 -0.000580281 39 6 -0.005084739 -0.000507887 -0.002454392 40 8 0.001785645 0.000076545 -0.000181240 41 8 0.000853539 0.000663921 0.002299647 42 6 -0.000130272 -0.000148329 -0.000025879 43 1 -0.000043038 0.000144084 0.000268347 44 1 -0.000127943 0.000147539 -0.000170293 45 1 0.000310639 -0.000007583 0.000102921 46 6 0.001685534 -0.000688162 -0.000247133 47 6 0.000772331 0.000313686 0.000092579 48 6 -0.000657145 0.000080265 -0.000907227 49 6 -0.001494907 0.000780273 -0.000041898 50 6 0.000827791 -0.000970410 0.000366033 51 1 0.000391021 0.000005981 0.000464530 52 1 -0.000027447 0.000015769 -0.000308696 53 1 -0.000076177 0.000742995 -0.000825504 54 1 -0.000294768 -0.000387697 0.000352430 55 1 0.000145872 0.000373495 -0.000182608 56 8 -0.000503619 0.001028096 0.000741399 57 8 -0.000796479 -0.000543567 0.000865297 58 8 -0.000507476 -0.000137076 0.001084557 59 1 0.001219971 0.000000123 -0.000491018 60 8 0.000759070 -0.000598132 0.000327280 61 1 -0.000769964 0.001902867 -0.000284948 62 6 0.000390287 0.001205080 0.000087454 63 8 -0.000133741 -0.000411815 0.000035176 64 8 0.000371518 -0.000622404 -0.000073484 65 6 0.000053199 0.000091335 -0.000067950 66 1 -0.000144948 -0.000026748 0.000221148 67 1 0.000232267 -0.000021797 -0.000011055 68 1 -0.000178956 -0.000020234 -0.000239785 69 6 -0.000703423 0.000246751 -0.000646179 70 6 0.000404511 -0.000465746 -0.001568722 71 6 -0.000015315 -0.000008097 -0.000327446 72 6 -0.000163751 0.000044148 0.000218345 73 6 -0.000124412 0.000139170 0.000046364 74 1 0.000306382 0.000383952 -0.000034786 75 1 0.000710830 -0.000075261 0.000041363 76 1 -0.000392179 0.000140131 0.000056642 77 1 -0.000002963 -0.000048985 -0.000351388 78 1 0.000528883 0.000027094 0.000386512 79 8 0.000123738 -0.001293614 0.001035069 80 8 0.000150798 0.000564617 0.000165862 81 1 -0.000120092 -0.000240319 -0.000049214 82 8 0.000257729 0.000237064 0.000027773 83 1 -0.000095059 0.000061199 -0.000046598 84 8 -0.000802875 -0.000406536 0.000726215 85 1 0.001159852 0.000911403 -0.000629883 86 6 -0.000163753 -0.000093748 0.000371512 87 8 0.001050875 -0.000590311 0.001407583 88 8 0.000218098 -0.000976842 -0.000980237 89 1 -0.001553536 0.001720245 -0.001145082 ------------------------------------------------------------------- Cartesian Forces: Max 0.005084739 RMS 0.000844288 Leave Link 716 at Sat Mar 29 11:13:35 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 0.004009477 RMS 0.000836972 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 = .83697D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 35 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 ITU= 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- -0.22740 0.00003 0.00259 0.00329 0.00359 Eigenvalues --- 0.00397 0.00459 0.00528 0.00549 0.00635 Eigenvalues --- 0.00682 0.00732 0.00807 0.00991 0.01053 Eigenvalues --- 0.01119 0.01130 0.01272 0.01292 0.01337 Eigenvalues --- 0.01374 0.01376 0.01432 0.01459 0.01497 Eigenvalues --- 0.01532 0.01554 0.01583 0.01628 0.01698 Eigenvalues --- 0.01715 0.01883 0.01984 0.02111 0.02162 Eigenvalues --- 0.02211 0.02255 0.02446 0.02532 0.02934 Eigenvalues --- 0.03012 0.03250 0.03463 0.03675 0.03774 Eigenvalues --- 0.03806 0.03957 0.04316 0.04362 0.04490 Eigenvalues --- 0.04512 0.04636 0.04661 0.04734 0.04767 Eigenvalues --- 0.04805 0.04879 0.04912 0.04951 0.04975 Eigenvalues --- 0.04989 0.05078 0.05150 0.05226 0.05329 Eigenvalues --- 0.05488 0.05616 0.05649 0.05682 0.05848 Eigenvalues --- 0.05910 0.06002 0.06037 0.06150 0.06195 Eigenvalues --- 0.06516 0.06552 0.06570 0.06701 0.06768 Eigenvalues --- 0.06789 0.06911 0.06962 0.07040 0.07129 Eigenvalues --- 0.07233 0.07346 0.07417 0.07695 0.08064 Eigenvalues --- 0.08297 0.08632 0.08741 0.08968 0.09257 Eigenvalues --- 0.09542 0.09728 0.10099 0.10237 0.10244 Eigenvalues --- 0.10337 0.10690 0.10691 0.10711 0.10932 Eigenvalues --- 0.11372 0.11455 0.11877 0.12518 0.13234 Eigenvalues --- 0.13296 0.13776 0.15059 0.15499 0.15708 Eigenvalues --- 0.15838 0.15938 0.15959 0.15983 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16017 Eigenvalues --- 0.16020 0.16024 0.16058 0.16090 0.16189 Eigenvalues --- 0.16242 0.16280 0.16403 0.16537 0.16863 Eigenvalues --- 0.16946 0.17300 0.17642 0.17797 0.18676 Eigenvalues --- 0.18893 0.19252 0.19472 0.19567 0.20013 Eigenvalues --- 0.20369 0.20558 0.21165 0.21576 0.21787 Eigenvalues --- 0.22028 0.22678 0.23447 0.23821 0.24408 Eigenvalues --- 0.24659 0.24913 0.24986 0.25017 0.25042 Eigenvalues --- 0.25086 0.25125 0.25258 0.25526 0.26066 Eigenvalues --- 0.26227 0.26429 0.26763 0.27133 0.27315 Eigenvalues --- 0.27466 0.27541 0.27610 0.27884 0.27929 Eigenvalues --- 0.28383 0.28415 0.29082 0.29621 0.30002 Eigenvalues --- 0.30240 0.30375 0.30459 0.30472 0.30595 Eigenvalues --- 0.30638 0.30647 0.30729 0.30770 0.30793 Eigenvalues --- 0.30805 0.30869 0.30925 0.31025 0.31136 Eigenvalues --- 0.31157 0.31213 0.31434 0.31611 0.31683 Eigenvalues --- 0.31704 0.31792 0.31831 0.31888 0.31937 Eigenvalues --- 0.31941 0.31947 0.32003 0.32303 0.32546 Eigenvalues --- 0.33403 0.33565 0.33717 0.36712 0.37426 Eigenvalues --- 0.38427 0.38922 0.40043 0.40223 0.40681 Eigenvalues --- 0.40874 0.40894 0.41107 0.41120 0.41479 Eigenvalues --- 0.41865 0.42266 0.42436 0.42564 0.42930 Eigenvalues --- 0.43241 0.43562 0.43817 0.44154 0.44373 Eigenvalues --- 0.44935 0.46273 0.47009 0.47542 0.49606 Eigenvalues --- 0.50407 0.51821 0.52427 0.52444 0.52795 Eigenvalues --- 0.53112 0.53385 0.53428 0.53470 0.53675 Eigenvalues --- 0.53923 0.54126 0.54375 0.54456 0.54902 Eigenvalues --- 0.61822 0.68283 0.87857 0.89912 0.90100 Eigenvalues --- 0.90274 Eigenvalue 1 is -2.27D-01 should be greater than 0.000000 Eigenvector: R59 D70 R35 D72 A116 1 -0.26128 -0.20451 -0.17501 -0.17169 -0.16974 D133 D67 D116 R40 D243 1 0.16739 0.16034 0.15450 0.15362 -0.14986 Eigenvalue 2 is 2.69D-05 Eigenvector: D175 D174 D176 D99 D98 1 -0.42102 -0.41437 -0.40615 -0.18643 -0.18547 D97 D170 D168 D167 D165 1 -0.18063 -0.14562 -0.14555 -0.13083 -0.13076 Use linear search instead of GDIIS. RFO step: Lambda=-2.27404444D-01 EMin=-2.27401316D-01 I= 1 Eig= -2.27D-01 Dot1= 5.06D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.06D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.23D-07. Quartic linear search produced a step of -0.78493. Iteration 1 RMS(Cart)= 0.12182403 RMS(Int)= 0.00373128 Iteration 2 RMS(Cart)= 0.00801966 RMS(Int)= 0.00073569 Iteration 3 RMS(Cart)= 0.00003468 RMS(Int)= 0.00073498 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00073498 ITry= 1 IFail=0 DXMaxC= 6.10D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53436 0.00030 0.00012 0.00814 0.00825 2.54261 R2 2.58351 -0.00128 -0.00186 -0.01212 -0.01403 2.56947 R3 2.85133 -0.00035 -0.00200 -0.04077 -0.04277 2.80856 R4 2.90505 0.00035 0.00123 0.02714 0.02840 2.93345 R5 2.07472 -0.00056 -0.00121 -0.02195 -0.02316 2.05156 R6 2.69379 -0.00122 -0.00087 -0.00496 -0.00589 2.68790 R7 2.67786 -0.00087 -0.00166 0.01116 0.00950 2.68735 R8 2.89860 0.00026 0.00076 -0.01807 -0.01728 2.88132 R9 2.07900 -0.00029 -0.00090 -0.02576 -0.02665 2.05235 R10 2.66384 0.00007 0.00072 0.01746 0.01818 2.68202 R11 2.83603 0.00126 0.00225 0.01607 0.01837 2.85440 R12 2.07691 -0.00032 -0.00076 -0.01311 -0.01387 2.06304 R13 2.71586 0.00037 0.00125 0.02997 0.03122 2.74708 R14 2.04983 -0.00015 -0.00024 -0.00709 -0.00733 2.04250 R15 2.72028 -0.00185 -0.00170 -0.02041 -0.02211 2.69817 R16 1.84914 0.00059 0.00075 -0.00097 -0.00022 1.84892 R17 1.83286 0.00024 0.00031 0.00705 0.00736 1.84021 R18 2.54102 0.00349 0.00375 0.04009 0.04384 2.58486 R19 2.28805 -0.00009 -0.00025 0.00467 0.00441 2.29246 R20 2.72246 0.00199 0.00225 0.02725 0.02950 2.75196 R21 2.06395 -0.00027 -0.00040 0.00016 -0.00024 2.06371 R22 2.06901 -0.00097 -0.00137 -0.03569 -0.03707 2.03194 R23 2.05848 0.00028 0.00065 -0.00274 -0.00209 2.05639 R24 2.91210 -0.00208 -0.00405 -0.03104 -0.03499 2.87711 R25 2.06718 0.00043 0.00015 0.01823 0.01838 2.08556 R26 2.70006 0.00028 0.00121 -0.02676 -0.02492 2.67514 R27 2.87513 0.00021 0.00021 0.01380 0.01401 2.88914 R28 2.92628 -0.00111 0.00068 0.01345 0.01358 2.93986 R29 2.06808 -0.00063 -0.00075 -0.02041 -0.02116 2.04693 R30 2.66176 0.00009 0.00036 -0.01107 -0.01091 2.65084 R31 2.68896 -0.00130 -0.00294 0.04182 0.03888 2.72784 R32 2.89498 0.00081 0.00125 0.04183 0.04320 2.93818 R33 2.07558 0.00017 0.00089 0.00831 0.00920 2.08478 R34 2.68359 -0.00012 -0.00005 -0.00558 -0.00563 2.67797 R35 2.96115 -0.00110 -0.00278 -0.10500 -0.10787 2.85328 R36 2.06635 -0.00047 -0.00063 -0.00768 -0.00831 2.05804 R37 2.70499 0.00168 0.00186 0.02897 0.03083 2.73583 R38 2.05637 -0.00057 -0.00118 0.00074 -0.00043 2.05594 R39 2.70970 0.00057 -0.00264 0.05430 0.05166 2.76136 R40 1.83270 0.00125 0.00285 0.09217 0.09502 1.92772 R41 1.84418 -0.00115 -0.00136 -0.02482 -0.02618 1.81800 R42 2.52612 0.00071 0.00216 -0.00838 -0.00621 2.51990 R43 2.29295 0.00040 0.00001 -0.01343 -0.01342 2.27953 R44 2.72126 -0.00018 -0.00014 0.00813 0.00799 2.72925 R45 2.06020 -0.00027 -0.00057 -0.01326 -0.01383 2.04637 R46 2.06564 -0.00026 -0.00046 -0.00808 -0.00855 2.05709 R47 2.06594 -0.00032 -0.00069 -0.01167 -0.01236 2.05359 R48 2.89729 0.00261 0.00676 0.04251 0.04931 2.94659 R49 2.07493 -0.00010 -0.00112 0.01265 0.01153 2.08646 R50 2.70420 -0.00059 0.00270 -0.03410 -0.03113 2.67307 R51 2.87518 0.00016 -0.00077 -0.03810 -0.03887 2.83631 R52 2.92903 0.00061 0.00467 0.04925 0.05383 2.98286 R53 2.06567 -0.00035 -0.00049 -0.01402 -0.01451 2.05116 R54 2.69718 0.00029 0.00413 0.02482 0.02913 2.72631 R55 2.65844 0.00012 -0.00256 -0.00949 -0.01204 2.64640 R56 2.89801 0.00027 0.00278 0.00258 0.00521 2.90322 R57 2.07520 -0.00009 -0.00043 -0.01064 -0.01107 2.06413 R58 2.67533 -0.00030 -0.00167 -0.04913 -0.05080 2.62453 R59 2.96668 -0.00332 -0.00673 -0.15677 -0.16373 2.80296 R60 2.06592 0.00031 -0.00171 0.01110 0.00939 2.07532 R61 2.69002 -0.00029 0.00187 0.07602 0.07790 2.76792 R62 2.06535 -0.00037 -0.00022 -0.01952 -0.01974 2.04560 R63 2.69984 -0.00038 0.00024 -0.01723 -0.01700 2.68284 R64 1.83916 0.00110 0.00105 -0.00324 -0.00219 1.83697 R65 1.83143 0.00164 0.00117 0.03217 0.03334 1.86477 R66 2.53956 -0.00025 -0.00013 -0.01334 -0.01346 2.52609 R67 2.28906 -0.00051 -0.00096 -0.00266 -0.00361 2.28544 R68 2.72654 0.00001 0.00023 0.00745 0.00768 2.73422 R69 2.06525 -0.00025 -0.00055 -0.01084 -0.01139 2.05385 R70 2.06498 -0.00022 -0.00054 -0.01079 -0.01133 2.05365 R71 2.05985 -0.00029 -0.00060 -0.01104 -0.01164 2.04821 R72 2.92396 0.00073 0.00157 0.01997 0.02145 2.94541 R73 2.07230 -0.00011 -0.00067 -0.00994 -0.01061 2.06169 R74 2.70419 -0.00078 -0.00051 -0.00625 -0.00677 2.69742 R75 2.92176 0.00035 0.00081 -0.00802 -0.00721 2.91456 R76 2.91537 0.00028 0.00079 0.01804 0.01881 2.93418 R77 2.07262 -0.00063 -0.00073 -0.00654 -0.00727 2.06535 R78 2.75615 -0.00063 -0.00041 -0.00453 -0.00472 2.75143 R79 2.59428 0.00018 -0.00015 -0.00010 -0.00025 2.59404 R80 2.90525 0.00116 0.00184 -0.00507 -0.00337 2.90189 R81 2.07672 -0.00063 -0.00035 -0.01228 -0.01262 2.06409 R82 2.69016 0.00029 -0.00028 0.01085 0.01057 2.70073 R83 2.90027 0.00104 0.00056 -0.01163 -0.01102 2.88925 R84 2.07264 -0.00031 -0.00086 -0.01312 -0.01398 2.05866 R85 2.67285 -0.00004 0.00046 0.00367 0.00414 2.67698 R86 2.07210 -0.00019 -0.00064 -0.00827 -0.00891 2.06319 R87 1.84428 -0.00020 -0.00024 -0.00482 -0.00506 1.83922 R88 1.83470 0.00002 0.00011 0.00494 0.00505 1.83976 R89 1.85111 -0.00042 -0.00035 -0.00604 -0.00639 1.84472 R90 2.53255 -0.00032 -0.00092 0.01451 0.01360 2.54615 R91 2.28590 0.00055 0.00045 0.00104 0.00149 2.28739 R92 1.85852 -0.00034 -0.00009 -0.01075 -0.01084 1.84768 A1 2.16774 -0.00019 0.00010 0.00045 0.00052 2.16825 A2 2.10997 0.00104 0.00350 -0.01823 -0.01472 2.09525 A3 2.00502 -0.00084 -0.00355 0.01797 0.01442 2.01943 A4 1.88080 0.00032 0.00250 0.00706 0.00958 1.89038 A5 1.95331 0.00054 0.00107 0.01434 0.01542 1.96872 A6 1.98953 0.00186 0.00269 0.00021 0.00289 1.99243 A7 1.89797 -0.00064 -0.00401 -0.01223 -0.01636 1.88161 A8 1.83954 -0.00044 0.00012 -0.01025 -0.01018 1.82936 A9 1.89739 -0.00177 -0.00271 -0.00135 -0.00418 1.89322 A10 1.88868 -0.00056 0.00014 -0.01662 -0.01647 1.87221 A11 1.86967 0.00012 0.00000 0.00636 0.00633 1.87600 A12 1.97744 0.00037 -0.00077 0.00515 0.00447 1.98191 A13 1.88034 0.00046 0.00131 0.00361 0.00494 1.88529 A14 1.88653 -0.00019 0.00087 0.00874 0.00961 1.89614 A15 1.95791 -0.00019 -0.00141 -0.00785 -0.00929 1.94862 A16 1.92494 -0.00006 0.00217 0.01783 0.02005 1.94499 A17 1.87541 -0.00019 -0.00083 0.00624 0.00535 1.88076 A18 1.85211 0.00053 0.00104 -0.00217 -0.00109 1.85102 A19 1.91643 0.00025 -0.00055 0.00023 -0.00058 1.91585 A20 1.96498 -0.00041 -0.00086 -0.02941 -0.03022 1.93476 A21 1.92703 -0.00012 -0.00091 0.00904 0.00806 1.93509 A22 2.12293 -0.00020 0.00008 -0.00799 -0.00782 2.11511 A23 2.05917 -0.00017 -0.00067 0.00022 -0.00050 2.05867 A24 2.10053 0.00037 0.00046 0.00813 0.00854 2.10907 A25 2.03672 0.00061 0.00017 -0.00053 -0.00043 2.03629 A26 2.11187 -0.00013 -0.00007 0.05440 0.05433 2.16620 A27 1.86130 0.00085 0.00206 0.02436 0.02642 1.88773 A28 1.87864 0.00045 0.00127 0.02728 0.02855 1.90719 A29 2.08982 0.00157 -0.00256 -0.01714 -0.02061 2.06921 A30 2.10494 -0.00143 -0.00021 -0.01299 -0.01409 2.09085 A31 2.08817 -0.00011 0.00294 0.03157 0.03358 2.12175 A32 2.15162 0.00401 0.00168 0.03974 0.04142 2.19304 A33 1.82698 0.00027 0.00230 0.02737 0.02919 1.85616 A34 1.93851 0.00108 0.00309 0.04957 0.05228 1.99079 A35 1.94573 0.00107 0.00088 -0.02066 -0.01975 1.92598 A36 1.90740 -0.00056 -0.00180 -0.01875 -0.02142 1.88598 A37 1.92643 -0.00088 -0.00205 -0.01613 -0.01819 1.90824 A38 1.91692 -0.00095 -0.00232 -0.01974 -0.02201 1.89491 A39 1.89114 -0.00012 0.00267 -0.05066 -0.04798 1.84316 A40 1.91434 0.00055 -0.00448 0.03880 0.03457 1.94891 A41 1.95609 -0.00243 -0.00591 -0.01149 -0.01737 1.93872 A42 1.91510 -0.00007 0.00245 0.00967 0.01273 1.92783 A43 1.84594 0.00056 0.00153 0.02724 0.02820 1.87414 A44 1.93934 0.00149 0.00411 -0.01527 -0.01137 1.92796 A45 1.93118 0.00030 0.00387 0.03929 0.04338 1.97456 A46 1.97577 0.00004 -0.00111 -0.02972 -0.03136 1.94440 A47 1.86504 -0.00075 -0.00648 -0.00849 -0.01471 1.85032 A48 1.83072 0.00041 0.00289 0.00580 0.00928 1.84000 A49 1.89896 0.00082 0.00399 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0.00143 0.01664 0.01809 -0.69282 D123 1.42236 -0.00192 -0.00062 -0.01049 -0.01090 1.41146 D124 -0.67493 0.00021 0.00071 -0.01112 -0.01024 -0.68517 D125 -2.78659 -0.00004 0.00375 -0.00625 -0.00233 -2.78892 D126 -0.74479 -0.00172 -0.00034 0.00382 0.00338 -0.74141 D127 -2.84208 0.00040 0.00098 0.00319 0.00404 -2.83804 D128 1.32944 0.00016 0.00402 0.00806 0.01195 1.34139 D129 1.28319 -0.00109 0.01282 -0.02860 -0.01533 1.26786 D130 -0.77246 -0.00107 0.01251 -0.02645 -0.01407 -0.78653 D131 -2.83237 -0.00031 0.01481 -0.00731 0.00759 -2.82478 D132 2.44193 -0.00008 -0.04362 -0.04299 -0.08582 2.35611 D133 -0.75014 -0.00011 -0.03648 0.10043 0.06297 -0.68717 D134 -1.78991 0.00009 -0.03946 -0.05963 -0.09832 -1.88823 D135 1.30121 0.00005 -0.03232 0.08380 0.05047 1.35168 D136 0.29985 -0.00038 -0.04260 -0.06091 -0.10241 0.19744 D137 -2.89222 -0.00041 -0.03546 0.08252 0.04639 -2.84584 D138 1.54927 -0.00003 0.00344 0.00666 0.01002 1.55930 D139 -0.49795 -0.00010 0.00215 0.00570 0.00786 -0.49009 D140 -2.63251 0.00022 0.00355 0.01369 0.01717 -2.61534 D141 -0.48916 0.00053 0.00602 0.00307 0.00896 -0.48020 D142 -2.53638 0.00046 0.00473 0.00211 0.00680 -2.52958 D143 1.61225 0.00078 0.00613 0.01011 0.01610 1.62835 D144 -2.61112 -0.00092 0.00382 0.01097 0.01465 -2.59646 D145 1.62484 -0.00100 0.00254 0.01001 0.01250 1.63734 D146 -0.50971 -0.00067 0.00394 0.01801 0.02180 -0.48791 D147 -0.63700 0.00027 -0.01348 0.03072 0.01721 -0.61979 D148 -2.73624 -0.00008 -0.01425 0.03116 0.01687 -2.71937 D149 1.46663 -0.00080 -0.01293 0.00942 -0.00369 1.46294 D150 -2.46114 -0.00033 0.00392 0.01357 0.01745 -2.44369 D151 -0.34186 -0.00075 0.00755 0.01123 0.01869 -0.32316 D152 1.67005 -0.00032 0.00650 0.03269 0.03931 1.70936 D153 1.00740 -0.00079 0.00979 -0.00488 0.00476 1.01216 D154 3.10666 -0.00068 0.01178 -0.00979 0.00186 3.10852 D155 -1.13746 0.00055 0.00331 0.01292 0.01604 -1.12142 D156 3.04512 -0.00042 0.01179 -0.00324 0.00846 3.05358 D157 -1.13881 -0.00031 0.01378 -0.00815 0.00556 -1.13325 D158 0.90025 0.00091 0.00531 0.01457 0.01974 0.92000 D159 -1.14110 -0.00032 0.01245 0.01207 0.02446 -1.11664 D160 0.95816 -0.00020 0.01444 0.00716 0.02156 0.97972 D161 2.99722 0.00102 0.00597 0.02988 0.03574 3.03296 D162 1.11027 -0.00050 -0.00337 -0.00591 -0.00912 1.10116 D163 -3.05396 -0.00001 -0.00570 -0.00174 -0.00762 -3.06158 D164 -0.98783 -0.00016 -0.00368 0.00823 0.00457 -0.98326 D165 -2.47850 -0.00106 -0.01379 -0.01737 -0.03097 -2.50948 D166 -0.41277 0.00045 -0.01104 0.00055 -0.01050 -0.42328 D167 1.68677 0.00027 -0.01336 0.00541 -0.00798 1.67879 D168 1.70720 -0.00102 -0.01748 -0.01530 -0.03256 1.67464 D169 -2.51025 0.00050 -0.01474 0.00262 -0.01209 -2.52234 D170 -0.41071 0.00032 -0.01706 0.00749 -0.00956 -0.42028 D171 -0.37912 -0.00066 -0.00054 -0.00452 -0.00515 -0.38427 D172 1.68661 0.00086 0.00220 0.01340 0.01532 1.70193 D173 -2.49703 0.00067 -0.00012 0.01827 0.01784 -2.47919 D174 2.04334 0.00032 -0.22457 0.04712 -0.17778 1.86556 D175 -0.09038 0.00023 -0.23114 0.03647 -0.19435 -0.28473 D176 -2.18901 0.00093 -0.22243 0.05894 -0.16348 -2.35249 D177 2.74891 -0.00149 -0.03167 0.05390 0.02249 2.77140 D178 -1.45821 -0.00216 -0.02667 0.04088 0.01401 -1.44420 D179 0.66460 -0.00156 -0.02913 0.01243 -0.01677 0.64783 D180 3.10264 0.00001 0.00764 0.07037 0.08019 -3.10036 D181 0.01266 0.00008 0.00052 -0.07443 -0.07609 -0.06342 D182 -1.06981 0.00003 0.00049 -0.00223 -0.00173 -1.07154 D183 1.03692 0.00005 0.00036 0.00308 0.00344 1.04036 D184 3.12426 -0.00001 -0.00010 -0.00164 -0.00174 3.12251 D185 -2.58592 -0.00017 0.01190 -0.03276 -0.02130 -2.60722 D186 1.58133 -0.00033 0.01013 -0.00694 0.00284 1.58417 D187 -0.50425 -0.00064 0.00945 0.00076 0.01009 -0.49416 D188 1.67114 0.00041 0.01673 -0.01597 0.00061 1.67175 D189 -0.44479 0.00025 0.01496 0.00985 0.02475 -0.42005 D190 -2.53038 -0.00006 0.01429 0.01755 0.03200 -2.49837 D191 -0.52910 0.00034 0.01226 -0.02788 -0.01577 -0.54487 D192 -2.64503 0.00017 0.01049 -0.00206 0.00837 -2.63666 D193 1.55257 -0.00014 0.00981 0.00564 0.01562 1.56819 D194 -0.67284 -0.00066 -0.01019 -0.03056 -0.04080 -0.71364 D195 -2.72691 -0.00051 -0.00820 -0.02632 -0.03470 -2.76161 D196 1.55294 0.00076 -0.00413 0.01765 0.01306 1.56601 D197 2.50908 -0.00101 -0.04011 -0.05291 -0.09304 2.41605 D198 -0.65842 -0.00102 -0.03988 0.00134 -0.03831 -0.69674 D199 -1.70537 -0.00034 -0.03880 -0.03055 -0.06990 -1.77527 D200 1.41030 -0.00034 -0.03857 0.02370 -0.01518 1.39513 D201 0.28069 -0.00191 -0.04487 -0.06846 -0.11313 0.16756 D202 -2.88682 -0.00192 -0.04464 -0.01421 -0.05840 -2.94522 D203 1.60512 0.00009 0.00416 -0.00194 0.00220 1.60731 D204 -0.49008 -0.00024 0.00399 -0.00030 0.00366 -0.48642 D205 -2.56647 0.00002 0.00606 -0.00606 -0.00003 -2.56650 D206 -0.45897 0.00018 0.00434 0.00968 0.01413 -0.44484 D207 -2.55417 -0.00015 0.00417 0.01132 0.01559 -2.53857 D208 1.65263 0.00010 0.00624 0.00556 0.01190 1.66453 D209 -2.56280 0.00021 0.00355 -0.00618 -0.00275 -2.56555 D210 1.62519 -0.00012 0.00338 -0.00453 -0.00128 1.62390 D211 -0.45120 0.00014 0.00545 -0.01030 -0.00498 -0.45618 D212 1.17286 0.00028 -0.00159 0.01331 0.01185 1.18470 D213 -0.91556 0.00010 -0.00174 0.00856 0.00666 -0.90890 D214 -2.95287 -0.00027 -0.00192 -0.00084 -0.00301 -2.95588 D215 0.57449 -0.00037 -0.00017 -0.02019 -0.02043 0.55406 D216 2.70840 0.00003 -0.00018 -0.01060 -0.01080 2.69761 D217 -1.54134 0.00048 0.00034 -0.00179 -0.00136 -1.54270 D218 -0.61645 -0.00009 0.00303 -0.01642 -0.01345 -0.62990 D219 1.41316 -0.00031 0.00495 -0.00636 -0.00149 1.41168 D220 -2.86047 -0.00054 0.00419 0.00508 0.00919 -2.85129 D221 1.47295 0.00014 0.00234 -0.01385 -0.01154 1.46141 D222 -2.78062 -0.00008 0.00427 -0.00379 0.00043 -2.78020 D223 -0.77107 -0.00031 0.00350 0.00766 0.01110 -0.75998 D224 -2.69758 0.00015 0.00153 -0.01572 -0.01417 -2.71175 D225 -0.66797 -0.00007 0.00346 -0.00566 -0.00220 -0.67017 D226 1.34158 -0.00030 0.00269 0.00579 0.00847 1.35005 D227 -2.93640 -0.00018 -0.00766 0.00060 -0.00699 -2.94339 D228 -0.81554 -0.00007 -0.00388 0.00475 0.00082 -0.81472 D229 1.28730 0.00006 -0.00464 -0.00323 -0.00790 1.27940 D230 -0.98913 -0.00111 -0.01832 -0.00447 -0.02288 -1.01201 D231 1.09215 -0.00058 -0.01379 0.00499 -0.00895 1.08320 D232 -3.10757 -0.00076 -0.01457 0.01522 0.00041 -3.10716 D233 -3.01643 -0.00080 -0.02005 -0.00119 -0.02127 -3.03770 D234 -0.93515 -0.00028 -0.01553 0.00828 -0.00734 -0.94249 D235 1.14831 -0.00045 -0.01631 0.01850 0.00202 1.15034 D236 1.22294 -0.00103 -0.01850 0.00033 -0.01813 1.20481 D237 -2.97897 -0.00050 -0.01398 0.00980 -0.00420 -2.98317 D238 -0.89550 -0.00068 -0.01476 0.02003 0.00516 -0.89034 D239 1.11307 -0.00047 -0.00744 0.01607 0.00859 1.12165 D240 -1.09300 -0.00087 -0.00928 0.02011 0.01089 -1.08211 D241 3.13387 -0.00094 -0.00806 0.01775 0.00968 -3.13963 D242 0.01631 -0.00226 -0.02337 -0.03568 -0.05945 -0.04314 D243 -3.09959 -0.00229 -0.02363 -0.08992 -0.11315 3.07044 Item Value Threshold Converged? Maximum Force 0.004009 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.610438 0.001800 NO RMS Displacement 0.120608 0.001200 NO Predicted change in Energy=-4.198317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:13:36 2014, MaxMem= 1048576000 cpu: 4.7 (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 -7.624925 -0.076354 0.967210 2 6 0 -6.054252 0.045721 -0.800914 3 6 0 -6.764555 1.329440 -1.308071 4 6 0 -8.263270 1.122192 -1.119109 5 6 0 -8.573373 0.542741 0.240904 6 1 0 -6.568446 1.411816 -2.373094 7 1 0 -8.749893 2.093552 -1.226335 8 1 0 -9.560304 0.636909 0.671394 9 1 0 -6.403676 -0.794164 -1.393462 10 8 0 -6.336402 -0.237631 0.564096 11 8 0 -4.643160 0.053078 -0.977255 12 8 0 -6.377745 2.504291 -0.612070 13 1 0 -5.517297 2.801686 -0.970491 14 8 0 -8.680004 0.214699 -2.175522 15 1 0 -9.530191 -0.193046 -1.932190 16 6 0 -7.949762 -0.608753 2.316246 17 8 0 -7.293504 -1.726381 2.753566 18 8 0 -8.822372 -0.085422 2.976799 19 6 0 -6.602292 -2.690057 1.908409 20 1 0 -6.631806 -3.642954 2.441073 21 1 0 -7.056525 -2.832905 0.944331 22 1 0 -5.566274 -2.390839 1.762464 23 6 0 -2.469600 -0.444829 -0.205198 24 6 0 -0.964015 1.261527 -0.772807 25 6 0 -1.798400 2.056244 0.272394 26 6 0 -3.319166 1.859500 0.015457 27 6 0 -3.710109 0.401414 0.045834 28 1 0 -1.932330 -0.477188 0.758284 29 1 0 -1.597673 3.134573 0.154058 30 1 0 -3.879369 2.386181 0.786718 31 1 0 -4.110607 0.149877 1.025617 32 1 0 -0.750909 1.831095 -1.669173 33 8 0 -1.647886 0.117912 -1.211231 34 8 0 0.295061 0.962619 -0.133198 35 8 0 -1.528312 1.607899 1.589310 36 1 0 -0.511750 1.534947 1.632855 37 8 0 -3.644233 2.486632 -1.248259 38 1 0 -3.819934 1.813259 -1.912508 39 6 0 -2.847811 -1.881646 -0.565681 40 8 0 -2.200164 -2.317723 -1.646673 41 8 0 -3.498174 -2.532460 0.214427 42 6 0 -2.424132 -3.712950 -1.945106 43 1 0 -1.841389 -3.906656 -2.837040 44 1 0 -2.097886 -4.348581 -1.123821 45 1 0 -3.483512 -3.879004 -2.121404 46 6 0 2.716570 0.950477 -0.521978 47 6 0 3.651923 -0.982266 0.432550 48 6 0 2.769011 -1.715724 -0.650984 49 6 0 1.345926 -1.136856 -0.654809 50 6 0 1.346260 0.322362 -0.920786 51 1 0 3.411298 0.750767 -1.356558 52 1 0 2.706108 -2.767171 -0.361844 53 1 0 0.759749 -1.636876 -1.437394 54 1 0 1.165460 0.497111 -1.973663 55 1 0 3.578178 -1.481629 1.393462 56 8 0 3.194142 0.364475 0.673605 57 8 0 4.969512 -0.975056 -0.041855 58 8 0 3.318553 -1.573659 -1.918543 59 1 0 4.183050 -2.017071 -1.887281 60 8 0 0.705745 -1.415302 0.632841 61 1 0 0.712674 -0.521169 1.050261 62 6 0 2.665581 2.442503 -0.367080 63 8 0 3.298469 2.848839 0.738021 64 8 0 2.019583 3.131182 -1.122771 65 6 0 3.254000 4.271769 0.996423 66 1 0 3.732554 4.814328 0.185334 67 1 0 2.225237 4.606761 1.098594 68 1 0 3.792494 4.410831 1.926722 69 6 0 7.297336 -1.692822 0.158698 70 6 0 7.580155 0.603712 -0.556421 71 6 0 6.773199 1.181722 0.637565 72 6 0 6.354428 0.085503 1.628038 73 6 0 6.010434 -1.210988 0.894286 74 1 0 7.848058 -2.355900 0.827513 75 1 0 5.874411 1.664489 0.247475 76 1 0 7.222863 -0.107580 2.256783 77 1 0 5.683758 -1.957826 1.620597 78 1 0 6.923098 0.353072 -1.393062 79 8 0 8.211602 -0.630385 -0.111222 80 8 0 8.529453 1.482694 -1.015271 81 1 0 8.817355 1.989076 -0.235562 82 8 0 7.606401 2.141327 1.291361 83 1 0 7.182267 2.370868 2.137077 84 8 0 5.323056 0.513291 2.499829 85 1 0 4.520867 0.696553 1.974621 86 6 0 7.076005 -2.508822 -1.131223 87 8 0 7.948043 -2.136649 -2.088526 88 8 0 6.222787 -3.351107 -1.297738 89 1 0 8.476467 -1.403603 -1.715159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1374689 0.0216617 0.0205605 Leave Link 202 at Sat Mar 29 11:13:36 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 7726.6386508404 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 11:13:36 2014, MaxMem= 1048576000 cpu: 0.7 (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= 9.72D-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= 698 708 715 720 723 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:13:41 2014, MaxMem= 1048576000 cpu: 42.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:13:42 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.002576 0.006509 -0.009866 Rot= 1.000000 -0.000398 0.000111 0.000195 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.003619 0.002910 -0.010342 Rot= 0.999999 -0.000918 0.000031 0.000451 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.15D-01 Max alpha theta= 4.279 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 11:13:49 2014, MaxMem= 1048576000 cpu: 59.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.86678839827 DIIS: error= 3.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.86678839827 IErMin= 1 ErrMin= 3.35D-03 ErrMax= 3.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-02 BMatP= 4.27D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.322 Goal= None Shift= 0.000 GapD= 19.322 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.61D-04 MaxDP=2.62D-02 OVMax= 2.99D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.61D-04 CP: 9.99D-01 E= -2856.93705231996 Delta-E= -0.070263921691 Rises=F Damp=F DIIS: error= 9.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93705231996 IErMin= 2 ErrMin= 9.17D-04 ErrMax= 9.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-03 BMatP= 4.27D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.17D-03 Coeff-Com: 0.398D-01 0.960D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.394D-01 0.961D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=1.73D-02 DE=-7.03D-02 OVMax= 1.19D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.36D-04 CP: 9.99D-01 1.00D+00 E= -2856.93497755517 Delta-E= 0.002074764792 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.93705231996 IErMin= 2 ErrMin= 9.17D-04 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-03 BMatP= 2.82D-03 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: -0.383D-01 0.620D+00 0.418D+00 Coeff-En: 0.000D+00 0.637D+00 0.363D+00 Coeff: -0.728D-02 0.634D+00 0.374D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.97D-05 MaxDP=1.02D-02 DE= 2.07D-03 OVMax= 8.46D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.66D-05 CP: 9.99D-01 1.04D+00 4.67D-01 E= -2856.93954482966 Delta-E= -0.004567274496 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93954482966 IErMin= 4 ErrMin= 2.38D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-05 BMatP= 2.82D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: -0.202D-01 0.245D+00 0.159D+00 0.616D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.202D-01 0.245D+00 0.158D+00 0.617D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=1.41D-03 DE=-4.57D-03 OVMax= 2.67D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.29D-05 CP: 9.99D-01 1.05D+00 4.60D-01 7.33D-01 E= -2856.93957763549 Delta-E= -0.000032805829 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93957763549 IErMin= 5 ErrMin= 1.89D-04 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 8.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: -0.832D-02 0.798D-01 0.496D-01 0.425D+00 0.454D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.353D+00 0.647D+00 Coeff: -0.830D-02 0.796D-01 0.495D-01 0.424D+00 0.455D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.34D-06 MaxDP=6.99D-04 DE=-3.28D-05 OVMax= 1.41D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.93934108442 Delta-E= 0.000236551072 Rises=F Damp=F DIIS: error= 8.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93934108442 IErMin= 1 ErrMin= 8.07D-05 ErrMax= 8.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-06 BMatP= 8.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.34D-06 MaxDP=6.99D-04 DE= 2.37D-04 OVMax= 4.66D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.93934519283 Delta-E= -0.000004108406 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93934519283 IErMin= 2 ErrMin= 5.72D-05 ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-06 BMatP= 8.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D+00 0.607D+00 Coeff: 0.393D+00 0.607D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=4.42D-04 DE=-4.11D-06 OVMax= 6.03D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.17D-06 CP: 1.00D+00 9.82D-01 E= -2856.93934582219 Delta-E= -0.000000629367 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93934582219 IErMin= 3 ErrMin= 5.71D-05 ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 4.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-01 0.475D+00 0.501D+00 Coeff: 0.234D-01 0.475D+00 0.501D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=2.61D-04 DE=-6.29D-07 OVMax= 3.92D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.71D-07 CP: 1.00D+00 9.97D-01 5.55D-01 E= -2856.93934878118 Delta-E= -0.000002958983 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93934878118 IErMin= 4 ErrMin= 9.38D-06 ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 4.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-02 0.262D+00 0.303D+00 0.438D+00 Coeff: -0.367D-02 0.262D+00 0.303D+00 0.438D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=4.30D-05 DE=-2.96D-06 OVMax= 7.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 9.99D-01 5.54D-01 4.81D-01 E= -2856.93934890928 Delta-E= -0.000000128106 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93934890928 IErMin= 5 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-09 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.130D+00 0.151D+00 0.252D+00 0.471D+00 Coeff: -0.308D-02 0.130D+00 0.151D+00 0.252D+00 0.471D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=9.18D-06 DE=-1.28D-07 OVMax= 1.41D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.60D-08 CP: 1.00D+00 9.99D-01 5.51D-01 4.98D-01 6.73D-01 E= -2856.93934891405 Delta-E= -0.000000004768 Rises=F Damp=F DIIS: error= 4.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93934891405 IErMin= 6 ErrMin= 4.58D-07 ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 6.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.455D-01 0.531D-01 0.946D-01 0.246D+00 0.562D+00 Coeff: -0.129D-02 0.455D-01 0.531D-01 0.946D-01 0.246D+00 0.562D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=2.68D-06 DE=-4.77D-09 OVMax= 4.59D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 9.99D-01 5.51D-01 4.98D-01 7.10D-01 CP: 8.55D-01 E= -2856.93934891418 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93934891418 IErMin= 7 ErrMin= 3.10D-07 ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 3.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03 0.552D-02 0.654D-02 0.148D-01 0.714D-01 0.365D+00 Coeff-Com: 0.537D+00 Coeff: -0.269D-03 0.552D-02 0.654D-02 0.148D-01 0.714D-01 0.365D+00 Coeff: 0.537D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.48D-06 DE=-1.33D-10 OVMax= 2.33D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.56D-09 CP: 1.00D+00 9.99D-01 5.51D-01 5.00D-01 7.19D-01 CP: 9.21D-01 6.87D-01 E= -2856.93934891440 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 9.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.93934891440 IErMin= 8 ErrMin= 9.43D-08 ErrMax= 9.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-04-0.491D-02-0.566D-02-0.816D-02-0.823D-03 0.126D+00 Coeff-Com: 0.339D+00 0.554D+00 Coeff: 0.664D-04-0.491D-02-0.566D-02-0.816D-02-0.823D-03 0.126D+00 Coeff: 0.339D+00 0.554D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.99D-09 MaxDP=4.59D-07 DE=-2.18D-10 OVMax= 5.76D-07 SCF Done: E(RB3LYP) = -2856.93934891 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0086 KE= 2.832617948285D+03 PE=-2.214545001584D+04 EE= 8.729254067799D+03 Leave Link 502 at Sat Mar 29 11:20:41 2014, MaxMem= 1048576000 cpu: 3283.3 (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 11:20:42 2014, MaxMem= 1048576000 cpu: 6.1 (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 11:20:42 2014, MaxMem= 1048576000 cpu: 0.2 (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 11:22:16 2014, MaxMem= 1048576000 cpu: 751.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.95616375D+00 2.77669428D-01-3.48199590D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004187304 0.008197821 -0.008531117 2 6 0.009343751 0.008235974 0.002897954 3 6 0.007352349 -0.002039283 0.012930161 4 6 -0.010386051 -0.011808552 0.001904646 5 6 0.008691917 0.001710015 -0.003820817 6 1 0.001757027 -0.000487626 -0.008141666 7 1 -0.002546173 0.002987720 -0.001615521 8 1 -0.001966579 0.000768794 0.000086232 9 1 -0.003047580 -0.004194938 -0.005069864 10 8 0.004734141 0.000711682 0.000734038 11 8 -0.008421731 0.001703711 -0.009934788 12 8 -0.003920957 -0.004519789 -0.000749546 13 1 0.001222722 -0.002727848 0.001675311 14 8 0.001932634 0.004820382 0.000955228 15 1 0.003529991 0.003604157 0.002087267 16 6 -0.000880666 -0.015500577 0.000941432 17 8 -0.007389302 0.003882049 0.000078318 18 8 0.008322649 -0.007111552 0.004315545 19 6 0.007469922 0.007858001 0.011482013 20 1 -0.002270934 0.002253802 0.003772052 21 1 -0.009751068 0.002860383 -0.010384171 22 1 0.001658913 0.000676835 -0.000246976 23 6 -0.000575558 -0.013844008 0.005905607 24 6 0.004310438 -0.003470671 0.003774593 25 6 -0.004669192 0.005771900 -0.005188711 26 6 0.006118810 0.020454978 -0.011768700 27 6 -0.007728616 -0.017575029 0.002867015 28 1 0.000252669 -0.005473273 -0.007745196 29 1 0.002662324 -0.003207187 0.001234089 30 1 0.000583963 0.005291055 0.000485139 31 1 -0.001575943 -0.001863499 0.000419478 32 1 -0.000067604 0.005631725 -0.004156538 33 8 0.005426492 0.005438624 -0.003285474 34 8 0.003257424 0.003077929 -0.005236745 35 8 0.037317725 0.001678201 0.003809406 36 1 -0.038089596 0.002737747 -0.000354708 37 8 0.003314045 0.012330489 0.012515903 38 1 0.001531277 -0.013276539 -0.002045899 39 6 0.025500347 0.019418486 0.016391979 40 8 -0.007773567 -0.010414312 -0.001951643 41 8 -0.012695124 -0.014168361 -0.003764738 42 6 -0.000195033 0.004225606 0.000013879 43 1 0.001678039 -0.001751897 -0.004186796 44 1 0.001660901 -0.000081517 0.002990641 45 1 -0.003568733 -0.002145790 -0.001906735 46 6 -0.000678026 -0.001147177 -0.011850361 47 6 -0.012288956 -0.001825898 -0.007643838 48 6 -0.001069831 0.004871259 0.021387491 49 6 -0.012223111 -0.039686636 0.018159197 50 6 -0.005310648 0.043977309 0.002293408 51 1 -0.001834760 -0.001951622 0.003431897 52 1 -0.000306462 -0.003791319 0.002366625 53 1 0.000776668 -0.002130365 0.004885083 54 1 -0.000286472 0.005958299 -0.006095476 55 1 0.000233484 -0.001431767 0.004222464 56 8 0.004450512 -0.020270284 0.001205634 57 8 -0.001148901 -0.003850538 -0.007231841 58 8 0.002829620 -0.000755656 -0.015342734 59 1 0.002514129 0.000585208 -0.002779023 60 8 0.018307598 0.012781500 -0.012249895 61 1 -0.006304720 -0.016786493 -0.000127135 62 6 -0.021018473 -0.003404717 0.005465020 63 8 0.004852617 0.011440068 0.000131197 64 8 0.006195139 0.010061649 -0.003203370 65 6 0.000210076 -0.004595003 -0.001485419 66 1 0.001526722 0.002248328 -0.002652732 67 1 -0.003932161 0.000520663 -0.000301269 68 1 0.002350857 0.000433502 0.003141871 69 6 -0.004500539 -0.001728629 0.003863792 70 6 -0.006795728 0.004126116 0.007630639 71 6 0.000311069 0.001174963 -0.000323798 72 6 -0.002558024 -0.000629407 0.001367779 73 6 0.008340613 0.001641231 -0.000705604 74 1 -0.000094492 -0.001262756 0.004963873 75 1 -0.002087480 0.003055046 -0.001395105 76 1 0.002613257 -0.001153970 0.003660626 77 1 0.000522945 -0.003598816 0.000661547 78 1 -0.002793672 0.000326872 -0.000430760 79 8 0.007229600 0.005523194 0.000487433 80 8 0.000509049 -0.005927429 0.000211637 81 1 0.002962844 0.002545854 0.001533491 82 8 -0.001789482 -0.001041696 -0.000741348 83 1 0.000486892 -0.001061953 -0.002719581 84 8 0.004914532 0.000957443 0.003203791 85 1 0.000197450 0.004012106 -0.002396123 86 6 -0.002236909 0.011520291 -0.011636670 87 8 -0.009366347 -0.012485274 -0.004366376 88 8 0.002914510 0.001165334 0.004164071 89 1 0.005451853 0.000925351 0.003058317 ------------------------------------------------------------------- Cartesian Forces: Max 0.043977309 RMS 0.008197705 Leave Link 716 at Sat Mar 29 11:22:16 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 0.047131589 RMS 0.005811156 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 = .58112D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 33 32 36 34 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 ITU= 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03634570 RMS(Int)= 0.00024301 Iteration 2 RMS(Cart)= 0.00054532 RMS(Int)= 0.00001318 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001318 ITry= 1 IFail=0 DXMaxC= 1.87D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54261 -0.00187 0.00000 -0.00198 -0.00198 2.54063 R2 2.56947 0.00401 0.00000 0.00425 0.00425 2.57372 R3 2.80856 0.01148 0.00000 0.01218 0.01218 2.82074 R4 2.93345 -0.00887 0.00000 -0.00941 -0.00941 2.92403 R5 2.05156 0.00699 0.00000 0.00742 0.00742 2.05898 R6 2.68790 -0.00001 0.00000 -0.00001 -0.00001 2.68789 R7 2.68735 -0.00894 0.00000 -0.00948 -0.00948 2.67787 R8 2.88132 0.00343 0.00000 0.00363 0.00364 2.88496 R9 2.05235 0.00826 0.00000 0.00877 0.00877 2.06112 R10 2.68202 -0.00628 0.00000 -0.00667 -0.00667 2.67536 R11 2.85440 -0.00419 0.00000 -0.00444 -0.00444 2.84996 R12 2.06304 0.00395 0.00000 0.00419 0.00419 2.06723 R13 2.74708 -0.00903 0.00000 -0.00958 -0.00958 2.73750 R14 2.04250 0.00190 0.00000 0.00201 0.00201 2.04451 R15 2.69817 0.00206 0.00000 0.00219 0.00219 2.70035 R16 1.84892 -0.00037 0.00000 -0.00039 -0.00039 1.84853 R17 1.84021 -0.00407 0.00000 -0.00432 -0.00432 1.83590 R18 2.58486 -0.01775 0.00000 -0.01883 -0.01883 2.56603 R19 2.29246 -0.00671 0.00000 -0.00711 -0.00711 2.28535 R20 2.75196 -0.01309 0.00000 -0.01388 -0.01388 2.73808 R21 2.06371 -0.00007 0.00000 -0.00007 -0.00007 2.06364 R22 2.03194 0.01305 0.00000 0.01384 0.01384 2.04579 R23 2.05639 0.00180 0.00000 0.00191 0.00191 2.05830 R24 2.87711 0.00976 0.00000 0.01035 0.01037 2.88748 R25 2.08556 -0.00648 0.00000 -0.00687 -0.00687 2.07869 R26 2.67514 0.00869 0.00000 0.00922 0.00925 2.68439 R27 2.88914 0.00169 0.00000 0.00180 0.00180 2.89094 R28 2.93986 -0.00207 0.00000 -0.00219 -0.00222 2.93764 R29 2.04693 0.00639 0.00000 0.00678 0.00678 2.05370 R30 2.65084 0.00385 0.00000 0.00409 0.00409 2.65493 R31 2.72784 -0.01303 0.00000 -0.01382 -0.01382 2.71401 R32 2.93818 -0.00764 0.00000 -0.00810 -0.00812 2.93006 R33 2.08478 -0.00278 0.00000 -0.00295 -0.00295 2.08183 R34 2.67797 0.00167 0.00000 0.00177 0.00177 2.67973 R35 2.85328 0.02826 0.00000 0.02998 0.02997 2.88325 R36 2.05804 0.00260 0.00000 0.00276 0.00276 2.06080 R37 2.73583 -0.01064 0.00000 -0.01128 -0.01128 2.72454 R38 2.05594 0.00139 0.00000 0.00147 0.00147 2.05741 R39 2.76136 -0.01576 0.00000 -0.01672 -0.01672 2.74464 R40 1.92772 -0.03817 0.00000 -0.04049 -0.04049 1.88723 R41 1.81800 0.01043 0.00000 0.01106 0.01106 1.82906 R42 2.51990 0.00343 0.00000 0.00364 0.00364 2.52354 R43 2.27953 0.01205 0.00000 0.01279 0.01279 2.29232 R44 2.72925 0.00047 0.00000 0.00050 0.00050 2.72975 R45 2.04637 0.00467 0.00000 0.00495 0.00495 2.05132 R46 2.05709 0.00280 0.00000 0.00297 0.00297 2.06006 R47 2.05359 0.00412 0.00000 0.00437 0.00437 2.05795 R48 2.94659 -0.01169 0.00000 -0.01241 -0.01240 2.93420 R49 2.08646 -0.00340 0.00000 -0.00360 -0.00360 2.08286 R50 2.67307 0.01280 0.00000 0.01358 0.01360 2.68667 R51 2.83631 0.01705 0.00000 0.01809 0.01809 2.85441 R52 2.98286 -0.00721 0.00000 -0.00764 -0.00766 2.97520 R53 2.05116 0.00438 0.00000 0.00465 0.00465 2.05581 R54 2.72631 -0.00332 0.00000 -0.00353 -0.00352 2.72279 R55 2.64640 0.00195 0.00000 0.00207 0.00207 2.64846 R56 2.90322 -0.00215 0.00000 -0.00228 -0.00229 2.90093 R57 2.06413 0.00429 0.00000 0.00455 0.00455 2.06868 R58 2.62453 0.01864 0.00000 0.01977 0.01977 2.64430 R59 2.80296 0.04713 0.00000 0.05000 0.04999 2.85295 R60 2.07532 -0.00293 0.00000 -0.00310 -0.00310 2.07221 R61 2.76792 -0.01537 0.00000 -0.01630 -0.01630 2.75162 R62 2.04560 0.00694 0.00000 0.00736 0.00736 2.05296 R63 2.68284 0.00842 0.00000 0.00893 0.00893 2.69177 R64 1.83697 0.00188 0.00000 0.00199 0.00199 1.83896 R65 1.86477 -0.01531 0.00000 -0.01624 -0.01624 1.84853 R66 2.52609 0.00446 0.00000 0.00473 0.00473 2.53083 R67 2.28544 0.00442 0.00000 0.00469 0.00469 2.29014 R68 2.73422 -0.00160 0.00000 -0.00170 -0.00170 2.73252 R69 2.05385 0.00377 0.00000 0.00400 0.00400 2.05786 R70 2.05365 0.00386 0.00000 0.00409 0.00409 2.05774 R71 2.04821 0.00392 0.00000 0.00416 0.00416 2.05237 R72 2.94541 -0.00807 0.00000 -0.00856 -0.00858 2.93683 R73 2.06169 0.00376 0.00000 0.00399 0.00399 2.06568 R74 2.69742 0.00412 0.00000 0.00438 0.00437 2.70179 R75 2.91456 0.00721 0.00000 0.00765 0.00765 2.92220 R76 2.93418 -0.00514 0.00000 -0.00546 -0.00545 2.92873 R77 2.06535 0.00193 0.00000 0.00205 0.00205 2.06740 R78 2.75143 0.00134 0.00000 0.00142 0.00143 2.75286 R79 2.59404 -0.00035 0.00000 -0.00037 -0.00037 2.59367 R80 2.90189 0.00114 0.00000 0.00121 0.00121 2.90310 R81 2.06409 0.00357 0.00000 0.00378 0.00378 2.06787 R82 2.70073 -0.00375 0.00000 -0.00398 -0.00398 2.69675 R83 2.88925 0.00918 0.00000 0.00974 0.00974 2.89899 R84 2.05866 0.00440 0.00000 0.00467 0.00467 2.06332 R85 2.67698 -0.00172 0.00000 -0.00183 -0.00183 2.67516 R86 2.06319 0.00275 0.00000 0.00291 0.00291 2.06610 R87 1.83922 0.00343 0.00000 0.00364 0.00364 1.84286 R88 1.83976 -0.00282 0.00000 -0.00300 -0.00300 1.83676 R89 1.84472 0.00188 0.00000 0.00199 0.00199 1.84671 R90 2.54615 -0.00480 0.00000 -0.00509 -0.00509 2.54106 R91 2.28739 -0.00344 0.00000 -0.00365 -0.00365 2.28374 R92 1.84768 0.00481 0.00000 0.00510 0.00510 1.85278 A1 2.16825 -0.00072 0.00000 -0.00076 -0.00076 2.16749 A2 2.09525 0.00563 0.00000 0.00597 0.00597 2.10122 A3 2.01943 -0.00492 0.00000 -0.00522 -0.00521 2.01422 A4 1.89038 0.00146 0.00000 0.00155 0.00155 1.89193 A5 1.96872 -0.00280 0.00000 -0.00297 -0.00297 1.96576 A6 1.99243 -0.00274 0.00000 -0.00290 -0.00290 1.98952 A7 1.88161 0.00145 0.00000 0.00154 0.00154 1.88315 A8 1.82936 0.00147 0.00000 0.00156 0.00156 1.83092 A9 1.89322 0.00169 0.00000 0.00180 0.00179 1.89500 A10 1.87221 0.00438 0.00000 0.00464 0.00465 1.87686 A11 1.87600 -0.00150 0.00000 -0.00159 -0.00159 1.87441 A12 1.98191 -0.00344 0.00000 -0.00365 -0.00365 1.97826 A13 1.88529 -0.00053 0.00000 -0.00057 -0.00057 1.88472 A14 1.89614 -0.00138 0.00000 -0.00147 -0.00146 1.89468 A15 1.94862 0.00268 0.00000 0.00284 0.00284 1.95146 A16 1.94499 -0.00285 0.00000 -0.00302 -0.00301 1.94198 A17 1.88076 0.00245 0.00000 0.00260 0.00260 1.88336 A18 1.85102 -0.00229 0.00000 -0.00243 -0.00242 1.84860 A19 1.91585 -0.00049 0.00000 -0.00052 -0.00052 1.91533 A20 1.93476 0.00463 0.00000 0.00491 0.00491 1.93967 A21 1.93509 -0.00160 0.00000 -0.00170 -0.00170 1.93339 A22 2.11511 0.00127 0.00000 0.00134 0.00134 2.11645 A23 2.05867 0.00026 0.00000 0.00028 0.00027 2.05894 A24 2.10907 -0.00154 0.00000 -0.00164 -0.00164 2.10743 A25 2.03629 0.00017 0.00000 0.00018 0.00017 2.03647 A26 2.16620 -0.02136 0.00000 -0.02266 -0.02266 2.14354 A27 1.88773 -0.00193 0.00000 -0.00204 -0.00204 1.88568 A28 1.90719 -0.00669 0.00000 -0.00710 -0.00710 1.90009 A29 2.06921 0.00123 0.00000 0.00131 0.00130 2.07051 A30 2.09085 0.00991 0.00000 0.01052 0.01051 2.10136 A31 2.12175 -0.01092 0.00000 -0.01159 -0.01159 2.11016 A32 2.19304 -0.01361 0.00000 -0.01444 -0.01444 2.17860 A33 1.85616 -0.00584 0.00000 -0.00620 -0.00621 1.84995 A34 1.99079 -0.00855 0.00000 -0.00907 -0.00908 1.98171 A35 1.92598 0.00298 0.00000 0.00316 0.00316 1.92915 A36 1.88598 0.00538 0.00000 0.00570 0.00568 1.89165 A37 1.90824 0.00294 0.00000 0.00312 0.00312 1.91136 A38 1.89491 0.00338 0.00000 0.00359 0.00359 1.89849 A39 1.84316 0.00468 0.00000 0.00496 0.00497 1.84813 A40 1.94891 -0.01153 0.00000 -0.01223 -0.01222 1.93670 A41 1.93872 0.00496 0.00000 0.00526 0.00526 1.94397 A42 1.92783 0.00094 0.00000 0.00099 0.00100 1.92883 A43 1.87414 -0.00564 0.00000 -0.00599 -0.00600 1.86815 A44 1.92796 0.00665 0.00000 0.00706 0.00707 1.93503 A45 1.97456 -0.00558 0.00000 -0.00592 -0.00591 1.96865 A46 1.94440 0.00768 0.00000 0.00814 0.00814 1.95255 A47 1.85032 0.00109 0.00000 0.00116 0.00116 1.85149 A48 1.84000 0.00012 0.00000 0.00013 0.00015 1.84014 A49 1.87963 0.00268 0.00000 0.00284 0.00284 1.88247 A50 1.97675 -0.00649 0.00000 -0.00689 -0.00690 1.96986 A51 1.92722 -0.00595 0.00000 -0.00632 -0.00633 1.92090 A52 1.90675 -0.00017 0.00000 -0.00018 -0.00016 1.90658 A53 1.93961 0.00569 0.00000 0.00603 0.00602 1.94563 A54 1.85868 0.00355 0.00000 0.00377 0.00377 1.86244 A55 1.87544 -0.00017 0.00000 -0.00018 -0.00016 1.87527 A56 1.95438 -0.00322 0.00000 -0.00341 -0.00342 1.95096 A57 1.95209 0.00325 0.00000 0.00345 0.00344 1.95553 A58 1.90170 -0.00328 0.00000 -0.00348 -0.00349 1.89821 A59 1.88499 -0.00048 0.00000 -0.00051 -0.00049 1.88450 A60 1.89608 0.00347 0.00000 0.00368 0.00370 1.89978 A61 1.95815 -0.00390 0.00000 -0.00414 -0.00414 1.95401 A62 1.86835 0.00077 0.00000 0.00081 0.00081 1.86916 A63 1.85324 0.00533 0.00000 0.00566 0.00565 1.85888 A64 1.97184 -0.00860 0.00000 -0.00912 -0.00912 1.96272 A65 1.92659 0.00003 0.00000 0.00003 0.00003 1.92662 A66 1.89914 0.00188 0.00000 0.00200 0.00202 1.90115 A67 1.89644 -0.00136 0.00000 -0.00144 -0.00144 1.89500 A68 1.91421 0.00297 0.00000 0.00315 0.00314 1.91735 A69 1.96595 0.00573 0.00000 0.00608 0.00611 1.97207 A70 2.07075 -0.01847 0.00000 -0.01959 -0.01959 2.05115 A71 1.82577 0.00233 0.00000 0.00248 0.00248 1.82825 A72 1.91824 -0.01520 0.00000 -0.01612 -0.01612 1.90212 A73 1.95878 0.00858 0.00000 0.00910 0.00908 1.96787 A74 2.08052 0.01095 0.00000 0.01162 0.01161 2.09212 A75 2.22645 -0.01774 0.00000 -0.01882 -0.01885 2.20760 A76 1.99118 0.00434 0.00000 0.00460 0.00460 1.99579 A77 1.83335 0.00158 0.00000 0.00167 0.00167 1.83502 A78 1.94091 -0.00365 0.00000 -0.00387 -0.00387 1.93704 A79 1.90955 0.00311 0.00000 0.00330 0.00330 1.91285 A80 1.93445 0.00020 0.00000 0.00021 0.00021 1.93466 A81 1.94297 -0.00175 0.00000 -0.00185 -0.00185 1.94112 A82 1.90217 0.00050 0.00000 0.00054 0.00054 1.90270 A83 1.86166 0.00300 0.00000 0.00319 0.00319 1.86484 A84 1.92410 -0.00429 0.00000 -0.00455 -0.00452 1.91958 A85 1.97902 -0.00815 0.00000 -0.00864 -0.00864 1.97038 A86 1.92999 -0.00362 0.00000 -0.00384 -0.00386 1.92613 A87 1.85375 0.00099 0.00000 0.00106 0.00105 1.85480 A88 1.91353 0.01184 0.00000 0.01256 0.01255 1.92608 A89 1.93470 -0.00096 0.00000 -0.00102 -0.00101 1.93369 A90 1.95085 0.00318 0.00000 0.00337 0.00336 1.95421 A91 1.87142 0.00069 0.00000 0.00073 0.00074 1.87216 A92 1.83380 0.00064 0.00000 0.00068 0.00069 1.83449 A93 1.94571 -0.00052 0.00000 -0.00056 -0.00056 1.94515 A94 1.92873 -0.00307 0.00000 -0.00325 -0.00326 1.92547 A95 1.92277 -0.00260 0.00000 -0.00275 -0.00277 1.92000 A96 1.87318 0.00058 0.00000 0.00062 0.00063 1.87381 A97 1.93654 0.00292 0.00000 0.00309 0.00309 1.93963 A98 1.88601 -0.00079 0.00000 -0.00084 -0.00084 1.88517 A99 1.90256 0.00008 0.00000 0.00009 0.00010 1.90266 A100 1.94212 -0.00034 0.00000 -0.00036 -0.00036 1.94175 A101 1.95080 -0.00252 0.00000 -0.00267 -0.00267 1.94813 A102 1.90142 0.00139 0.00000 0.00148 0.00146 1.90289 A103 1.90820 -0.00914 0.00000 -0.00970 -0.00968 1.89852 A104 1.89680 0.00160 0.00000 0.00170 0.00170 1.89851 A105 1.92278 0.01155 0.00000 0.01226 0.01224 1.93502 A106 1.88243 -0.00292 0.00000 -0.00310 -0.00314 1.87929 A107 1.89426 -0.00426 0.00000 -0.00452 -0.00451 1.88975 A108 1.91160 0.00672 0.00000 0.00713 0.00712 1.91872 A109 1.91065 -0.00243 0.00000 -0.00258 -0.00260 1.90806 A110 1.92904 -0.00353 0.00000 -0.00375 -0.00375 1.92529 A111 1.90765 0.00082 0.00000 0.00087 0.00087 1.90853 A112 1.91048 0.00260 0.00000 0.00276 0.00276 1.91325 A113 1.93117 0.00699 0.00000 0.00741 0.00742 1.93859 A114 2.05511 0.00452 0.00000 0.00480 0.00480 2.05991 A115 1.85030 0.00587 0.00000 0.00623 0.00623 1.85653 A116 1.76863 0.01682 0.00000 0.01784 0.01784 1.78648 A117 1.95132 0.01030 0.00000 0.01093 0.01092 1.96224 A118 2.11732 0.00455 0.00000 0.00482 0.00481 2.12214 A119 2.20976 -0.01407 0.00000 -0.01492 -0.01494 2.19482 A120 2.01754 -0.00277 0.00000 -0.00294 -0.00294 2.01460 A121 1.92210 0.00073 0.00000 0.00078 0.00078 1.92288 A122 1.92734 -0.00136 0.00000 -0.00144 -0.00144 1.92590 A123 1.83817 0.00006 0.00000 0.00006 0.00006 1.83823 A124 1.91039 -0.00008 0.00000 -0.00008 -0.00008 1.91030 A125 1.93663 -0.00019 0.00000 -0.00020 -0.00020 1.93643 A126 1.92845 0.00083 0.00000 0.00088 0.00088 1.92933 A127 1.89162 0.00073 0.00000 0.00077 0.00078 1.89240 A128 1.96924 0.00169 0.00000 0.00179 0.00180 1.97105 A129 2.02615 -0.01485 0.00000 -0.01576 -0.01574 2.01041 A130 1.81829 -0.00145 0.00000 -0.00154 -0.00157 1.81672 A131 1.83754 0.00485 0.00000 0.00514 0.00510 1.84264 A132 1.90451 0.01039 0.00000 0.01102 0.01102 1.91554 A133 1.94075 -0.00356 0.00000 -0.00378 -0.00378 1.93697 A134 1.88157 0.00456 0.00000 0.00484 0.00485 1.88642 A135 1.95852 0.00358 0.00000 0.00380 0.00380 1.96232 A136 1.87592 0.00093 0.00000 0.00099 0.00099 1.87692 A137 1.88254 0.00113 0.00000 0.00120 0.00120 1.88373 A138 1.92307 -0.00691 0.00000 -0.00733 -0.00735 1.91572 A139 1.95193 -0.00176 0.00000 -0.00187 -0.00187 1.95006 A140 1.89395 0.00046 0.00000 0.00049 0.00049 1.89444 A141 1.87417 -0.00045 0.00000 -0.00048 -0.00048 1.87369 A142 1.89808 0.00112 0.00000 0.00119 0.00119 1.89927 A143 1.92116 0.00144 0.00000 0.00153 0.00153 1.92269 A144 1.92446 -0.00086 0.00000 -0.00092 -0.00092 1.92354 A145 1.93601 -0.00049 0.00000 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0.00000 -0.00150 -0.00151 -0.94400 D235 1.15034 -0.00198 0.00000 -0.00210 -0.00211 1.14823 D236 1.20481 0.00207 0.00000 0.00220 0.00220 1.20701 D237 -2.98317 -0.00265 0.00000 -0.00281 -0.00281 -2.98598 D238 -0.89034 -0.00322 0.00000 -0.00341 -0.00342 -0.89376 D239 1.12165 -0.00192 0.00000 -0.00204 -0.00205 1.11960 D240 -1.08211 -0.00265 0.00000 -0.00281 -0.00280 -1.08491 D241 -3.13963 -0.00267 0.00000 -0.00283 -0.00283 3.14072 D242 -0.04314 0.00193 0.00000 0.00205 0.00204 -0.04110 D243 3.07044 0.00532 0.00000 0.00564 0.00565 3.07610 Item Value Threshold Converged? Maximum Force 0.047132 0.000450 NO RMS Force 0.005811 0.000300 NO Maximum Displacement 0.186973 0.001800 NO RMS Displacement 0.036442 0.001200 NO Predicted change in Energy=-1.469923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:22:16 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -7.592383 -0.063771 0.961588 2 6 0 -6.031306 0.041160 -0.818800 3 6 0 -6.726276 1.332980 -1.311192 4 6 0 -8.229076 1.150847 -1.113469 5 6 0 -8.535869 0.571351 0.244665 6 1 0 -6.535310 1.418276 -2.381647 7 1 0 -8.702687 2.131995 -1.212105 8 1 0 -9.519123 0.679471 0.682897 9 1 0 -6.397135 -0.794625 -1.414443 10 8 0 -6.307196 -0.242008 0.547522 11 8 0 -4.626717 0.035169 -1.006356 12 8 0 -6.316827 2.492600 -0.609803 13 1 0 -5.453316 2.776281 -0.971395 14 8 0 -8.664047 0.261665 -2.171134 15 1 0 -9.517106 -0.130268 -1.921095 16 6 0 -7.908772 -0.601667 2.317548 17 8 0 -7.263908 -1.719113 2.741004 18 8 0 -8.761158 -0.080564 2.999036 19 6 0 -6.600890 -2.670969 1.872804 20 1 0 -6.633812 -3.629022 2.395856 21 1 0 -7.084941 -2.789834 0.911787 22 1 0 -5.563751 -2.381085 1.709479 23 6 0 -2.456685 -0.470414 -0.198421 24 6 0 -0.957090 1.258852 -0.756605 25 6 0 -1.802348 2.061189 0.272162 26 6 0 -3.313848 1.853981 -0.004512 27 6 0 -3.705535 0.379776 0.030278 28 1 0 -1.932321 -0.501421 0.768053 29 1 0 -1.601866 3.137111 0.146299 30 1 0 -3.885850 2.388523 0.754649 31 1 0 -4.121066 0.130461 1.005223 32 1 0 -0.738237 1.827480 -1.656516 33 8 0 -1.626198 0.104699 -1.197122 34 8 0 0.289562 0.967059 -0.105937 35 8 0 -1.550209 1.630704 1.599561 36 1 0 -0.555718 1.562283 1.660113 37 8 0 -3.621383 2.463655 -1.274319 38 1 0 -3.782227 1.767402 -1.927149 39 6 0 -2.821478 -1.912205 -0.556901 40 8 0 -2.165770 -2.359000 -1.631013 41 8 0 -3.484088 -2.576695 0.211781 42 6 0 -2.387756 -3.755527 -1.926094 43 1 0 -1.795848 -3.955276 -2.813835 44 1 0 -2.067272 -4.385621 -1.096232 45 1 0 -3.447179 -3.925627 -2.112258 46 6 0 2.692859 0.952427 -0.504228 47 6 0 3.637968 -0.993329 0.439820 48 6 0 2.759421 -1.726803 -0.641355 49 6 0 1.333654 -1.157873 -0.633607 50 6 0 1.326468 0.328574 -0.897536 51 1 0 3.384773 0.759024 -1.340110 52 1 0 2.704267 -2.782266 -0.356178 53 1 0 0.745141 -1.657480 -1.412391 54 1 0 1.137558 0.511001 -1.951698 55 1 0 3.569876 -1.499063 1.400598 56 8 0 3.177184 0.349001 0.688504 57 8 0 4.955572 -0.975051 -0.037470 58 8 0 3.303897 -1.574998 -1.921415 59 1 0 4.173546 -2.011316 -1.903094 60 8 0 0.715500 -1.459815 0.649719 61 1 0 0.708471 -0.586048 1.089443 62 6 0 2.629749 2.453237 -0.345622 63 8 0 3.263674 2.877825 0.755046 64 8 0 1.979840 3.144501 -1.099575 65 6 0 3.203227 4.302343 0.995809 66 1 0 3.673169 4.842193 0.175093 67 1 0 2.168354 4.625624 1.097044 68 1 0 3.744212 4.459693 1.924314 69 6 0 7.278970 -1.685082 0.137218 70 6 0 7.556393 0.618323 -0.559958 71 6 0 6.772869 1.189803 0.648938 72 6 0 6.366142 0.085560 1.636507 73 6 0 6.007996 -1.208035 0.893718 74 1 0 7.840353 -2.355408 0.793270 75 1 0 5.868692 1.681133 0.276793 76 1 0 7.244247 -0.118919 2.252371 77 1 0 5.690634 -1.961466 1.619669 78 1 0 6.880971 0.378349 -1.386458 79 8 0 8.194179 -0.622192 -0.139868 80 8 0 8.505042 1.492000 -1.029573 81 1 0 8.815108 1.993190 -0.252606 82 8 0 7.619896 2.139601 1.294636 83 1 0 7.210508 2.363290 2.147334 84 8 0 5.354320 0.518815 2.526742 85 1 0 4.546196 0.714434 2.013258 86 6 0 7.011906 -2.494450 -1.153068 87 8 0 7.849101 -2.149043 -2.147021 88 8 0 6.142100 -3.323408 -1.282485 89 1 0 8.409796 -1.422639 -1.801715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1365031 0.0218349 0.0206996 Leave Link 202 at Sat Mar 29 11:22:16 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7731.9161748216 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 11:22:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 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= 697 707 712 720 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:22:20 2014, MaxMem= 1048576000 cpu: 29.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:22:20 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000565 -0.001159 0.001735 Rot= 1.000000 -0.000136 -0.000163 -0.000029 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= -2856.85061785457 Leave Link 401 at Sat Mar 29 11:22:27 2014, MaxMem= 1048576000 cpu: 52.4 (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= -2856.94740822042 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94740822042 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-03 BMatP= 4.03D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.351 Goal= None Shift= 0.000 GapD= 1.351 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.36D-04 MaxDP=8.28D-03 OVMax= 8.97D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.36D-04 CP: 1.00D+00 E= -2856.95383910982 Delta-E= -0.006430889400 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95383910982 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 4.03D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.421D-01 0.958D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.420D-01 0.958D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=4.33D-03 DE=-6.43D-03 OVMax= 3.17D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.18D-05 CP: 1.00D+00 9.94D-01 E= -2856.95364003400 Delta-E= 0.000199075814 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95383910982 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-04 BMatP= 2.62D-04 IDIUse=3 WtCom= 3.41D-01 WtEn= 6.59D-01 Coeff-Com: -0.351D-01 0.620D+00 0.415D+00 Coeff-En: 0.000D+00 0.640D+00 0.360D+00 Coeff: -0.120D-01 0.633D+00 0.379D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=2.54D-03 DE= 1.99D-04 OVMax= 2.27D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.86D-06 CP: 1.00D+00 1.04D+00 4.62D-01 E= -2856.95406418522 Delta-E= -0.000424151214 Rises=F Damp=F DIIS: error= 7.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95406418522 IErMin= 4 ErrMin= 7.28D-05 ErrMax= 7.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 2.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.281D+00 0.192D+00 0.548D+00 Coeff: -0.210D-01 0.281D+00 0.192D+00 0.548D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=4.50D-04 DE=-4.24D-04 OVMax= 6.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.95382012713 Delta-E= 0.000244058088 Rises=F Damp=F DIIS: error= 8.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95382012713 IErMin= 1 ErrMin= 8.72D-05 ErrMax= 8.72D-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= 0.199 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=4.50D-04 DE= 2.44D-04 OVMax= 7.54D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.95381659803 Delta-E= 0.000003529098 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.95382012713 IErMin= 1 ErrMin= 8.72D-05 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.07D-05 IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 Coeff-Com: 0.573D+00 0.427D+00 Coeff-En: 0.595D+00 0.405D+00 Coeff: 0.584D+00 0.416D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.28D-06 MaxDP=5.40D-04 DE= 3.53D-06 OVMax= 6.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.16D-06 CP: 1.00D+00 9.54D-01 E= -2856.95382781399 Delta-E= -0.000011215956 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95382781399 IErMin= 3 ErrMin= 4.30D-05 ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-01 0.261D+00 0.710D+00 Coeff: 0.292D-01 0.261D+00 0.710D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.86D-04 DE=-1.12D-05 OVMax= 2.41D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.34D-07 CP: 1.00D+00 9.73D-01 7.52D-01 E= -2856.95382924461 Delta-E= -0.000001430626 Rises=F Damp=F DIIS: error= 8.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95382924461 IErMin= 4 ErrMin= 8.02D-06 ErrMax= 8.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 2.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02 0.150D+00 0.455D+00 0.400D+00 Coeff: -0.483D-02 0.150D+00 0.455D+00 0.400D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=6.08D-05 DE=-1.43D-06 OVMax= 4.81D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 9.75D-01 7.57D-01 4.18D-01 E= -2856.95382945817 Delta-E= -0.000000213551 Rises=F Damp=F DIIS: error= 9.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95382945817 IErMin= 5 ErrMin= 9.37D-07 ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-02 0.633D-01 0.194D+00 0.185D+00 0.560D+00 Coeff: -0.271D-02 0.633D-01 0.194D+00 0.185D+00 0.560D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.57D-08 MaxDP=6.02D-06 DE=-2.14D-07 OVMax= 1.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.60D-08 CP: 1.00D+00 9.75D-01 7.57D-01 4.25D-01 7.89D-01 E= -2856.95382945934 Delta-E= -0.000000001177 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95382945934 IErMin= 6 ErrMin= 7.17D-07 ErrMax= 7.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.201D-01 0.624D-01 0.639D-01 0.339D+00 0.515D+00 Coeff: -0.105D-02 0.201D-01 0.624D-01 0.639D-01 0.339D+00 0.515D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=3.53D-06 DE=-1.18D-09 OVMax= 5.85D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 9.75D-01 7.57D-01 4.28D-01 8.46D-01 CP: 7.34D-01 E= -2856.95382945965 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95382945965 IErMin= 7 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-11 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.342D-02 0.110D-01 0.135D-01 0.134D+00 0.321D+00 Coeff-Com: 0.517D+00 Coeff: -0.264D-03 0.342D-02 0.110D-01 0.135D-01 0.134D+00 0.321D+00 Coeff: 0.517D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.97D-09 MaxDP=1.33D-06 DE=-3.04D-10 OVMax= 2.30D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.18D-09 CP: 1.00D+00 9.75D-01 7.57D-01 4.29D-01 8.53D-01 CP: 7.68D-01 6.58D-01 E= -2856.95382945938 Delta-E= 0.000000000262 Rises=F Damp=F DIIS: error= 7.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.95382945965 IErMin= 8 ErrMin= 7.70D-08 ErrMax= 7.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-12 BMatP= 6.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-04-0.141D-02-0.419D-02-0.306D-02 0.171D-01 0.872D-01 Coeff-Com: 0.287D+00 0.618D+00 Coeff: 0.241D-04-0.141D-02-0.419D-02-0.306D-02 0.171D-01 0.872D-01 Coeff: 0.287D+00 0.618D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=2.90D-07 DE= 2.62D-10 OVMax= 3.44D-07 SCF Done: E(RB3LYP) = -2856.95382946 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0086 KE= 2.832503640631D+03 PE=-2.215599433772D+04 EE= 8.734620692810D+03 Leave Link 502 at Sat Mar 29 11:27:02 2014, MaxMem= 1048576000 cpu: 2192.2 (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 11:27:03 2014, MaxMem= 1048576000 cpu: 6.1 (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 11:27:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:28:52 2014, MaxMem= 1048576000 cpu: 874.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.99237305D+00 2.66738799D-01-3.49604205D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003189455 0.006885320 -0.005933346 2 6 0.005054415 0.004677231 0.000830327 3 6 0.005349096 -0.001209583 0.008994596 4 6 -0.008167389 -0.008637838 0.001229221 5 6 0.006809723 0.001113318 -0.002299825 6 1 0.001050841 -0.000407925 -0.005307958 7 1 -0.001460857 0.002095702 -0.001237460 8 1 -0.001409224 0.000573328 0.000079283 9 1 -0.002522899 -0.002374665 -0.003489889 10 8 0.002914518 0.000890354 0.001052581 11 8 -0.004012642 0.001450802 -0.006744564 12 8 -0.004115431 -0.002759609 0.000176370 13 1 0.001309744 -0.002005990 0.000906926 14 8 0.001999654 0.003807865 -0.000035513 15 1 0.001580137 0.002095840 0.001746823 16 6 0.000340516 -0.012667693 -0.002922548 17 8 -0.004168310 0.001112498 0.001143572 18 8 0.002647666 -0.001524059 0.005160164 19 6 0.006944750 0.004204126 0.006661847 20 1 -0.001639140 0.001560359 0.002692603 21 1 -0.006809634 0.002539535 -0.005677417 22 1 0.000993597 -0.000086657 -0.000332698 23 6 -0.002202066 -0.009151254 0.002841467 24 6 0.003433141 -0.002475859 0.003345899 25 6 -0.005394235 0.003230336 -0.004884434 26 6 0.004968688 0.013747369 -0.007336379 27 6 -0.003854260 -0.012459826 0.003269679 28 1 0.001346149 -0.004514275 -0.005469105 29 1 0.002652868 -0.002334011 0.000920889 30 1 0.000417686 0.003463777 0.000230759 31 1 -0.001248801 -0.000901087 -0.000372378 32 1 -0.000825327 0.003986729 -0.002596891 33 8 0.003362738 0.003072775 -0.002435845 34 8 0.002297630 0.000377058 -0.002857028 35 8 0.022843617 0.001822503 0.001966583 36 1 -0.022824305 0.001355557 0.000355272 37 8 0.001714840 0.007693410 0.005967901 38 1 0.001876785 -0.008076712 0.000493917 39 6 0.018689111 0.009179020 0.018240928 40 8 -0.007179355 -0.006811682 -0.001338324 41 8 -0.006437844 -0.004879954 -0.008506268 42 6 -0.000259423 0.003313419 0.000029536 43 1 0.000918016 -0.001073914 -0.002598204 44 1 0.001143451 0.000277328 0.001968164 45 1 -0.002063378 -0.001546404 -0.001398806 46 6 0.001257356 0.000278577 -0.008394211 47 6 -0.009479200 -0.000998598 -0.006714735 48 6 0.001719950 0.004058319 0.014499731 49 6 -0.009297177 -0.026472300 0.012623561 50 6 -0.004264144 0.028940592 0.002444274 51 1 -0.000979535 -0.001744550 0.002771572 52 1 0.000059447 -0.002165620 0.001332820 53 1 0.000535257 -0.001226263 0.003390269 54 1 0.000249426 0.003820330 -0.003734001 55 1 0.000316972 -0.000505936 0.002962811 56 8 0.003249248 -0.014117274 0.000317830 57 8 0.000678460 -0.002677657 -0.004144428 58 8 0.000313591 -0.000775966 -0.009141766 59 1 0.001202038 0.000460529 -0.001411913 60 8 0.013882450 0.009225592 -0.012246291 61 1 -0.005103676 -0.009211648 0.001915600 62 6 -0.019829969 -0.002002299 0.005291353 63 8 0.004326372 0.006927810 -0.001205107 64 8 0.007508078 0.004994725 -0.001680216 65 6 0.000150251 -0.003246326 -0.000867885 66 1 0.000816453 0.001508103 -0.001601284 67 1 -0.002421529 0.000260323 -0.000373162 68 1 0.001561835 0.000284010 0.001865692 69 6 -0.001023798 -0.002042603 0.001914972 70 6 -0.005171430 0.002480237 0.005716991 71 6 -0.000163832 0.000761221 -0.000530306 72 6 -0.002276688 -0.001242886 -0.000253223 73 6 0.004622213 0.002602907 0.000010100 74 1 -0.000606244 -0.000853943 0.003457239 75 1 -0.001406889 0.002206257 -0.000934423 76 1 0.001477619 -0.000913319 0.002379852 77 1 0.000437204 -0.002673196 0.000008294 78 1 -0.002116227 0.000402545 -0.000114190 79 8 0.004835615 0.002740174 -0.001712747 80 8 0.000917091 -0.003844956 0.000905127 81 1 0.001888409 0.001185525 0.000203761 82 8 -0.000854774 -0.000703203 -0.000976835 83 1 -0.000013620 -0.000485093 -0.001299066 84 8 0.002524831 0.000455119 0.002327240 85 1 0.000532137 0.002802520 -0.002045036 86 6 -0.001791798 0.011365666 -0.007500634 87 8 -0.005209616 -0.006143123 -0.000930207 88 8 0.000256448 -0.001838726 0.003054071 89 1 0.003815990 -0.000502155 0.001888081 ------------------------------------------------------------------- Cartesian Forces: Max 0.028940592 RMS 0.005616972 Leave Link 716 at Sat Mar 29 11:28:52 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 0.028367180 RMS 0.003702756 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 = .37028D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 33 32 37 34 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 ITU= 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03478349 RMS(Int)= 0.00022203 Iteration 2 RMS(Cart)= 0.00052655 RMS(Int)= 0.00001765 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001765 ITry= 1 IFail=0 DXMaxC= 1.87D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54063 -0.00171 0.00000 -0.00301 -0.00301 2.53761 R2 2.57372 0.00248 0.00000 0.00438 0.00437 2.57810 R3 2.82074 0.00821 0.00000 0.01448 0.01448 2.83522 R4 2.92403 -0.00543 0.00000 -0.00958 -0.00958 2.91445 R5 2.05898 0.00458 0.00000 0.00807 0.00807 2.06705 R6 2.68789 0.00050 0.00000 0.00088 0.00088 2.68877 R7 2.67787 -0.00303 0.00000 -0.00534 -0.00534 2.67253 R8 2.88496 0.00274 0.00000 0.00483 0.00483 2.88979 R9 2.06112 0.00536 0.00000 0.00945 0.00945 2.07057 R10 2.67536 -0.00418 0.00000 -0.00737 -0.00737 2.66799 R11 2.84996 -0.00292 0.00000 -0.00514 -0.00514 2.84482 R12 2.06723 0.00262 0.00000 0.00462 0.00462 2.07186 R13 2.73750 -0.00595 0.00000 -0.01048 -0.01048 2.72701 R14 2.04451 0.00137 0.00000 0.00241 0.00241 2.04693 R15 2.70035 0.00242 0.00000 0.00426 0.00426 2.70462 R16 1.84853 0.00024 0.00000 0.00042 0.00042 1.84895 R17 1.83590 -0.00178 0.00000 -0.00314 -0.00314 1.83275 R18 2.56603 -0.00850 0.00000 -0.01497 -0.01497 2.55105 R19 2.28535 0.00038 0.00000 0.00068 0.00068 2.28602 R20 2.73808 -0.00763 0.00000 -0.01344 -0.01344 2.72464 R21 2.06364 -0.00003 0.00000 -0.00005 -0.00005 2.06359 R22 2.04579 0.00781 0.00000 0.01376 0.01376 2.05955 R23 2.05830 0.00097 0.00000 0.00171 0.00171 2.06001 R24 2.88748 0.00658 0.00000 0.01161 0.01162 2.89911 R25 2.07869 -0.00404 0.00000 -0.00711 -0.00711 2.07157 R26 2.68439 0.00483 0.00000 0.00852 0.00856 2.69294 R27 2.89094 -0.00119 0.00000 -0.00210 -0.00210 2.88884 R28 2.93764 -0.00240 0.00000 -0.00423 -0.00425 2.93338 R29 2.05370 0.00407 0.00000 0.00717 0.00717 2.06088 R30 2.65493 0.00217 0.00000 0.00383 0.00383 2.65876 R31 2.71401 -0.00926 0.00000 -0.01631 -0.01631 2.69770 R32 2.93006 -0.00629 0.00000 -0.01109 -0.01111 2.91895 R33 2.08183 -0.00190 0.00000 -0.00335 -0.00335 2.07847 R34 2.67973 0.00121 0.00000 0.00214 0.00214 2.68187 R35 2.88325 0.01911 0.00000 0.03368 0.03367 2.91692 R36 2.06080 0.00164 0.00000 0.00289 0.00289 2.06369 R37 2.72454 -0.00662 0.00000 -0.01167 -0.01167 2.71287 R38 2.05741 0.00035 0.00000 0.00062 0.00062 2.05802 R39 2.74464 -0.01171 0.00000 -0.02064 -0.02064 2.72399 R40 1.88723 -0.02280 0.00000 -0.04019 -0.04019 1.84704 R41 1.82906 0.00516 0.00000 0.00910 0.00910 1.83816 R42 2.52354 0.00099 0.00000 0.00175 0.00175 2.52529 R43 2.29232 0.00080 0.00000 0.00141 0.00141 2.29372 R44 2.72975 -0.00049 0.00000 -0.00086 -0.00086 2.72888 R45 2.05132 0.00282 0.00000 0.00498 0.00498 2.05630 R46 2.06006 0.00167 0.00000 0.00295 0.00295 2.06301 R47 2.05795 0.00249 0.00000 0.00438 0.00438 2.06234 R48 2.93420 -0.00821 0.00000 -0.01447 -0.01446 2.91974 R49 2.08286 -0.00241 0.00000 -0.00425 -0.00425 2.07861 R50 2.68667 0.00682 0.00000 0.01202 0.01205 2.69872 R51 2.85441 0.00915 0.00000 0.01613 0.01613 2.87054 R52 2.97520 -0.00655 0.00000 -0.01154 -0.01155 2.96365 R53 2.05581 0.00283 0.00000 0.00499 0.00499 2.06080 R54 2.72279 -0.00416 0.00000 -0.00733 -0.00732 2.71547 R55 2.64846 0.00082 0.00000 0.00145 0.00145 2.64991 R56 2.90093 -0.00166 0.00000 -0.00292 -0.00293 2.89800 R57 2.06868 0.00243 0.00000 0.00429 0.00429 2.07297 R58 2.64430 0.01021 0.00000 0.01800 0.01800 2.66230 R59 2.85295 0.02837 0.00000 0.05000 0.04998 2.90293 R60 2.07221 -0.00214 0.00000 -0.00377 -0.00377 2.06845 R61 2.75162 -0.01284 0.00000 -0.02262 -0.02262 2.72900 R62 2.05296 0.00422 0.00000 0.00744 0.00744 2.06040 R63 2.69177 0.00320 0.00000 0.00564 0.00564 2.69742 R64 1.83896 0.00084 0.00000 0.00148 0.00148 1.84045 R65 1.84853 -0.00733 0.00000 -0.01292 -0.01292 1.83561 R66 2.53083 0.00213 0.00000 0.00375 0.00375 2.53458 R67 2.29014 -0.00013 0.00000 -0.00023 -0.00023 2.28990 R68 2.73252 -0.00134 0.00000 -0.00236 -0.00236 2.73015 R69 2.05786 0.00231 0.00000 0.00406 0.00406 2.06192 R70 2.05774 0.00234 0.00000 0.00413 0.00413 2.06187 R71 2.05237 0.00242 0.00000 0.00426 0.00426 2.05663 R72 2.93683 -0.00582 0.00000 -0.01025 -0.01026 2.92657 R73 2.06568 0.00229 0.00000 0.00403 0.00403 2.06971 R74 2.70179 0.00159 0.00000 0.00281 0.00280 2.70460 R75 2.92220 0.00191 0.00000 0.00336 0.00336 2.92556 R76 2.92873 -0.00318 0.00000 -0.00560 -0.00559 2.92314 R77 2.06740 0.00130 0.00000 0.00230 0.00230 2.06970 R78 2.75286 0.00097 0.00000 0.00171 0.00172 2.75458 R79 2.59367 -0.00013 0.00000 -0.00023 -0.00023 2.59343 R80 2.90310 0.00100 0.00000 0.00177 0.00176 2.90486 R81 2.06787 0.00247 0.00000 0.00436 0.00436 2.07223 R82 2.69675 -0.00233 0.00000 -0.00412 -0.00412 2.69264 R83 2.89899 0.00425 0.00000 0.00750 0.00749 2.90648 R84 2.06332 0.00270 0.00000 0.00476 0.00476 2.06809 R85 2.67516 -0.00101 0.00000 -0.00178 -0.00178 2.67338 R86 2.06610 0.00172 0.00000 0.00303 0.00303 2.06913 R87 1.84286 0.00137 0.00000 0.00242 0.00242 1.84528 R88 1.83676 -0.00124 0.00000 -0.00219 -0.00219 1.83457 R89 1.84671 0.00120 0.00000 0.00211 0.00211 1.84882 R90 2.54106 -0.00328 0.00000 -0.00578 -0.00578 2.53528 R91 2.28374 0.00075 0.00000 0.00132 0.00132 2.28506 R92 1.85278 0.00248 0.00000 0.00437 0.00437 1.85714 A1 2.16749 -0.00038 0.00000 -0.00067 -0.00067 2.16682 A2 2.10122 0.00354 0.00000 0.00624 0.00624 2.10746 A3 2.01422 -0.00316 0.00000 -0.00558 -0.00558 2.00864 A4 1.89193 0.00056 0.00000 0.00098 0.00098 1.89291 A5 1.96576 -0.00261 0.00000 -0.00460 -0.00460 1.96116 A6 1.98952 -0.00019 0.00000 -0.00033 -0.00033 1.98919 A7 1.88315 0.00134 0.00000 0.00236 0.00236 1.88551 A8 1.83092 0.00062 0.00000 0.00109 0.00109 1.83201 A9 1.89500 0.00061 0.00000 0.00108 0.00107 1.89608 A10 1.87686 0.00342 0.00000 0.00603 0.00604 1.88290 A11 1.87441 -0.00130 0.00000 -0.00228 -0.00229 1.87212 A12 1.97826 -0.00202 0.00000 -0.00357 -0.00356 1.97470 A13 1.88472 -0.00041 0.00000 -0.00073 -0.00073 1.88399 A14 1.89468 -0.00165 0.00000 -0.00290 -0.00290 1.89178 A15 1.95146 0.00210 0.00000 0.00371 0.00370 1.95516 A16 1.94198 -0.00251 0.00000 -0.00442 -0.00441 1.93758 A17 1.88336 0.00153 0.00000 0.00270 0.00270 1.88606 A18 1.84860 -0.00115 0.00000 -0.00202 -0.00202 1.84658 A19 1.91533 -0.00019 0.00000 -0.00034 -0.00034 1.91499 A20 1.93967 0.00356 0.00000 0.00627 0.00626 1.94593 A21 1.93339 -0.00136 0.00000 -0.00240 -0.00240 1.93099 A22 2.11645 0.00122 0.00000 0.00215 0.00215 2.11860 A23 2.05894 0.00003 0.00000 0.00005 0.00005 2.05899 A24 2.10743 -0.00126 0.00000 -0.00222 -0.00222 2.10520 A25 2.03647 0.00043 0.00000 0.00076 0.00075 2.03722 A26 2.14354 -0.01266 0.00000 -0.02232 -0.02232 2.12121 A27 1.88568 -0.00173 0.00000 -0.00305 -0.00305 1.88264 A28 1.90009 -0.00477 0.00000 -0.00841 -0.00841 1.89168 A29 2.07051 0.00263 0.00000 0.00463 0.00462 2.07513 A30 2.10136 0.00463 0.00000 0.00817 0.00816 2.10953 A31 2.11016 -0.00707 0.00000 -0.01246 -0.01247 2.09769 A32 2.17860 -0.00728 0.00000 -0.01283 -0.01283 2.16577 A33 1.84995 -0.00430 0.00000 -0.00758 -0.00760 1.84235 A34 1.98171 -0.00692 0.00000 -0.01219 -0.01221 1.96949 A35 1.92915 0.00313 0.00000 0.00552 0.00552 1.93467 A36 1.89165 0.00376 0.00000 0.00662 0.00657 1.89823 A37 1.91136 0.00194 0.00000 0.00342 0.00342 1.91478 A38 1.89849 0.00251 0.00000 0.00443 0.00443 1.90293 A39 1.84813 0.00397 0.00000 0.00700 0.00701 1.85514 A40 1.93670 -0.00744 0.00000 -0.01311 -0.01308 1.92362 A41 1.94397 0.00304 0.00000 0.00535 0.00534 1.94932 A42 1.92883 0.00038 0.00000 0.00067 0.00069 1.92952 A43 1.86815 -0.00407 0.00000 -0.00717 -0.00718 1.86097 A44 1.93503 0.00421 0.00000 0.00742 0.00742 1.94245 A45 1.96865 -0.00434 0.00000 -0.00766 -0.00764 1.96101 A46 1.95255 0.00568 0.00000 0.01001 0.01001 1.96256 A47 1.85149 0.00068 0.00000 0.00119 0.00120 1.85269 A48 1.84014 -0.00004 0.00000 -0.00006 -0.00003 1.84011 A49 1.88247 0.00250 0.00000 0.00441 0.00440 1.88688 A50 1.96986 -0.00480 0.00000 -0.00846 -0.00847 1.96139 A51 1.92090 -0.00386 0.00000 -0.00680 -0.00681 1.91409 A52 1.90658 -0.00059 0.00000 -0.00104 -0.00101 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0.64646 D180 -3.10509 -0.00387 0.00000 -0.00682 -0.00675 -3.11184 D181 -0.05868 0.00400 0.00000 0.00704 0.00697 -0.05171 D182 -1.07131 0.00019 0.00000 0.00034 0.00034 -1.07097 D183 1.04006 -0.00026 0.00000 -0.00045 -0.00045 1.03961 D184 3.12254 0.00006 0.00000 0.00010 0.00010 3.12264 D185 -2.60041 0.00410 0.00000 0.00723 0.00721 -2.59320 D186 1.58256 -0.00021 0.00000 -0.00038 -0.00039 1.58217 D187 -0.49498 -0.00052 0.00000 -0.00093 -0.00093 -0.49591 D188 1.67898 0.00361 0.00000 0.00636 0.00635 1.68533 D189 -0.42123 -0.00071 0.00000 -0.00126 -0.00125 -0.42248 D190 -2.49877 -0.00102 0.00000 -0.00180 -0.00179 -2.50057 D191 -0.54094 0.00282 0.00000 0.00497 0.00496 -0.53598 D192 -2.64115 -0.00150 0.00000 -0.00264 -0.00264 -2.64379 D193 1.56449 -0.00181 0.00000 -0.00319 -0.00318 1.56131 D194 -0.70837 0.00358 0.00000 0.00632 0.00631 -0.70206 D195 -2.75723 0.00293 0.00000 0.00516 0.00515 -2.75208 D196 1.56073 -0.00337 0.00000 -0.00594 -0.00594 1.55479 D197 2.42141 0.00382 0.00000 0.00673 0.00672 2.42813 D198 -0.69524 0.00074 0.00000 0.00130 0.00129 -0.69395 D199 -1.77462 0.00079 0.00000 0.00139 0.00136 -1.77326 D200 1.39192 -0.00229 0.00000 -0.00404 -0.00407 1.38785 D201 0.17371 0.00451 0.00000 0.00795 0.00798 0.18169 D202 -2.94294 0.00143 0.00000 0.00251 0.00256 -2.94038 D203 1.60766 0.00021 0.00000 0.00037 0.00037 1.60803 D204 -0.48672 -0.00015 0.00000 -0.00027 -0.00027 -0.48699 D205 -2.56571 0.00059 0.00000 0.00104 0.00104 -2.56467 D206 -0.44649 -0.00125 0.00000 -0.00220 -0.00219 -0.44868 D207 -2.54087 -0.00161 0.00000 -0.00284 -0.00283 -2.54370 D208 1.66333 -0.00087 0.00000 -0.00153 -0.00153 1.66180 D209 -2.56370 0.00127 0.00000 0.00224 0.00223 -2.56147 D210 1.62511 0.00091 0.00000 0.00160 0.00159 1.62670 D211 -0.45388 0.00165 0.00000 0.00290 0.00289 -0.45099 D212 1.18368 -0.00112 0.00000 -0.00197 -0.00196 1.18173 D213 -0.90866 0.00001 0.00000 0.00002 0.00001 -0.90865 D214 -2.95366 0.00152 0.00000 0.00268 0.00266 -2.95099 D215 0.55616 0.00173 0.00000 0.00305 0.00304 0.55920 D216 2.69825 0.00044 0.00000 0.00078 0.00078 2.69903 D217 -1.54421 -0.00118 0.00000 -0.00208 -0.00207 -1.54628 D218 -0.62726 0.00176 0.00000 0.00311 0.00310 -0.62416 D219 1.41190 0.00017 0.00000 0.00029 0.00029 1.41219 D220 -2.85452 -0.00166 0.00000 -0.00293 -0.00294 -2.85745 D221 1.46428 0.00176 0.00000 0.00310 0.00310 1.46738 D222 -2.77974 0.00016 0.00000 0.00029 0.00028 -2.77946 D223 -0.76298 -0.00167 0.00000 -0.00294 -0.00294 -0.76592 D224 -2.70832 0.00213 0.00000 0.00375 0.00375 -2.70457 D225 -0.66916 0.00053 0.00000 0.00093 0.00093 -0.66822 D226 1.34761 -0.00130 0.00000 -0.00229 -0.00229 1.34532 D227 -2.94302 0.00027 0.00000 0.00047 0.00048 -2.94254 D228 -0.81602 -0.00101 0.00000 -0.00177 -0.00177 -0.81780 D229 1.27997 0.00036 0.00000 0.00064 0.00064 1.28061 D230 -1.00706 0.00256 0.00000 0.00451 0.00450 -1.00256 D231 1.08313 -0.00016 0.00000 -0.00029 -0.00030 1.08283 D232 -3.10783 -0.00045 0.00000 -0.00079 -0.00081 -3.10864 D233 -3.03419 0.00169 0.00000 0.00298 0.00298 -3.03122 D234 -0.94400 -0.00103 0.00000 -0.00182 -0.00182 -0.94582 D235 1.14823 -0.00132 0.00000 -0.00232 -0.00233 1.14589 D236 1.20701 0.00071 0.00000 0.00126 0.00126 1.20827 D237 -2.98598 -0.00201 0.00000 -0.00354 -0.00354 -2.98952 D238 -0.89376 -0.00229 0.00000 -0.00404 -0.00405 -0.89781 D239 1.11960 -0.00168 0.00000 -0.00296 -0.00298 1.11663 D240 -1.08491 -0.00178 0.00000 -0.00314 -0.00313 -1.08803 D241 3.14072 -0.00187 0.00000 -0.00329 -0.00329 3.13743 D242 -0.04110 0.00165 0.00000 0.00290 0.00289 -0.03822 D243 3.07610 0.00456 0.00000 0.00804 0.00805 3.08415 Item Value Threshold Converged? Maximum Force 0.028367 0.000450 NO RMS Force 0.003703 0.000300 NO Maximum Displacement 0.187491 0.001800 NO RMS Displacement 0.034938 0.001200 NO Predicted change in Energy=-5.934480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:28:53 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.554114 -0.061757 0.955554 2 6 0 -6.004208 0.036827 -0.838770 3 6 0 -6.689750 1.335413 -1.310237 4 6 0 -8.196147 1.173012 -1.103168 5 6 0 -8.494923 0.588077 0.251400 6 1 0 -6.504996 1.428503 -2.386225 7 1 0 -8.659775 2.162810 -1.189171 8 1 0 -9.474147 0.705575 0.699292 9 1 0 -6.384357 -0.793645 -1.440669 10 8 0 -6.272335 -0.251321 0.528542 11 8 0 -4.604128 0.021261 -1.037806 12 8 0 -6.262975 2.477919 -0.599015 13 1 0 -5.397412 2.752388 -0.963404 14 8 0 -8.647504 0.305963 -2.164755 15 1 0 -9.502168 -0.073389 -1.907361 16 6 0 -7.858488 -0.611068 2.318129 17 8 0 -7.220931 -1.727962 2.728570 18 8 0 -8.693480 -0.093151 3.023786 19 6 0 -6.583106 -2.667215 1.839856 20 1 0 -6.618885 -3.629105 2.355571 21 1 0 -7.098426 -2.762466 0.884251 22 1 0 -5.545732 -2.386050 1.657797 23 6 0 -2.436160 -0.490341 -0.192613 24 6 0 -0.947415 1.264682 -0.740190 25 6 0 -1.803734 2.074230 0.270217 26 6 0 -3.303657 1.855053 -0.026624 27 6 0 -3.694733 0.362385 0.013397 28 1 0 -1.923468 -0.520872 0.775858 29 1 0 -1.602620 3.147224 0.136149 30 1 0 -3.888115 2.397765 0.719336 31 1 0 -4.125470 0.114552 0.982467 32 1 0 -0.723480 1.833405 -1.643378 33 8 0 -1.598781 0.099088 -1.183634 34 8 0 0.284855 0.980201 -0.077988 35 8 0 -1.571602 1.663589 1.608716 36 1 0 -0.599708 1.599172 1.690015 37 8 0 -3.593050 2.445021 -1.302991 38 1 0 -3.736534 1.723177 -1.939016 39 6 0 -2.784971 -1.935521 -0.548602 40 8 0 -2.123995 -2.391551 -1.616740 41 8 0 -3.456680 -2.612589 0.202173 42 6 0 -2.344202 -3.788179 -1.910430 43 1 0 -1.744624 -3.992346 -2.795239 44 1 0 -2.027477 -4.413128 -1.073215 45 1 0 -3.403672 -3.963246 -2.105112 46 6 0 2.667808 0.959253 -0.490014 47 6 0 3.617093 -1.001164 0.440942 48 6 0 2.740542 -1.732339 -0.634509 49 6 0 1.314237 -1.169325 -0.613102 50 6 0 1.303719 0.344295 -0.875101 51 1 0 3.355072 0.770338 -1.327794 52 1 0 2.691211 -2.791261 -0.352388 53 1 0 0.720841 -1.667626 -1.386193 54 1 0 1.105639 0.535627 -1.930066 55 1 0 3.555015 -1.512044 1.402399 56 8 0 3.158452 0.336225 0.697662 57 8 0 4.934271 -0.974487 -0.039368 58 8 0 3.275368 -1.573748 -1.928189 59 1 0 4.148538 -2.005124 -1.924439 60 8 0 0.720274 -1.489946 0.663574 61 1 0 0.700454 -0.637936 1.129654 62 6 0 2.596920 2.467805 -0.326680 63 8 0 3.236415 2.906943 0.767455 64 8 0 1.947625 3.163821 -1.076580 65 6 0 3.166780 4.332602 0.990845 66 1 0 3.628114 4.867932 0.159497 67 1 0 2.127476 4.648395 1.093854 68 1 0 3.713300 4.505791 1.915921 69 6 0 7.247682 -1.683756 0.125931 70 6 0 7.530838 0.620543 -0.560564 71 6 0 6.764902 1.193732 0.654988 72 6 0 6.360622 0.086490 1.641653 73 6 0 5.990340 -1.204953 0.892891 74 1 0 7.812188 -2.361380 0.775330 75 1 0 5.859349 1.694835 0.292566 76 1 0 7.243444 -0.129653 2.251232 77 1 0 5.675308 -1.962320 1.618179 78 1 0 6.840399 0.390019 -1.378916 79 8 0 8.169479 -0.626313 -0.157740 80 8 0 8.485342 1.482044 -1.040337 81 1 0 8.816029 1.980368 -0.268437 82 8 0 7.623969 2.134355 1.293360 83 1 0 7.224079 2.357354 2.149418 84 8 0 5.363939 0.532028 2.541356 85 1 0 4.555267 0.740287 2.031596 86 6 0 6.939074 -2.486780 -1.161179 87 8 0 7.749886 -2.171438 -2.182485 88 8 0 6.049854 -3.300606 -1.256818 89 1 0 8.341914 -1.455759 -1.861363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1356017 0.0220504 0.0208737 Leave Link 202 at Sat Mar 29 11:28:53 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 7742.1046015249 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 11:28:53 2014, MaxMem= 1048576000 cpu: 0.7 (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= 702 706 712 719 732 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:28:58 2014, MaxMem= 1048576000 cpu: 42.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:28:59 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000640 -0.001534 0.001820 Rot= 1.000000 -0.000158 -0.000121 -0.000030 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= -2856.85658577486 Leave Link 401 at Sat Mar 29 11:29:10 2014, MaxMem= 1048576000 cpu: 91.4 (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= -2856.95677415668 DIIS: error= 9.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95677415668 IErMin= 1 ErrMin= 9.90D-04 ErrMax= 9.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.351 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=6.48D-03 OVMax= 8.32D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.31D-04 CP: 1.00D+00 E= -2856.96266586186 Delta-E= -0.005891705179 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96266586186 IErMin= 2 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 3.71D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.421D-01 0.958D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.420D-01 0.958D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=4.15D-03 DE=-5.89D-03 OVMax= 3.28D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.00D-05 CP: 1.00D+00 9.95D-01 E= -2856.96247950039 Delta-E= 0.000186361469 Rises=F Damp=F DIIS: error= 4.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96266586186 IErMin= 2 ErrMin= 2.74D-04 ErrMax= 4.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-04 BMatP= 2.40D-04 IDIUse=3 WtCom= 3.30D-01 WtEn= 6.70D-01 Coeff-Com: -0.347D-01 0.620D+00 0.415D+00 Coeff-En: 0.000D+00 0.642D+00 0.358D+00 Coeff: -0.115D-01 0.635D+00 0.377D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=2.40D-03 DE= 1.86D-04 OVMax= 2.57D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.54D-06 CP: 1.00D+00 1.04D+00 4.60D-01 E= -2856.96287155391 Delta-E= -0.000392053524 Rises=F Damp=F DIIS: error= 7.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96287155391 IErMin= 4 ErrMin= 7.10D-05 ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 2.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-01 0.280D+00 0.190D+00 0.550D+00 Coeff: -0.207D-01 0.280D+00 0.190D+00 0.550D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=5.11D-04 DE=-3.92D-04 OVMax= 6.77D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96265211651 Delta-E= 0.000219437408 Rises=F Damp=F DIIS: error= 7.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96265211651 IErMin= 1 ErrMin= 7.71D-05 ErrMax= 7.71D-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= 0.200 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=5.11D-04 DE= 2.19D-04 OVMax= 7.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.96264891002 Delta-E= 0.000003206489 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96265211651 IErMin= 1 ErrMin= 7.71D-05 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 1.06D-05 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 Coeff-Com: 0.569D+00 0.431D+00 Coeff-En: 0.589D+00 0.411D+00 Coeff: 0.579D+00 0.421D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=6.21D-04 DE= 3.21D-06 OVMax= 7.64D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.19D-06 CP: 1.00D+00 9.54D-01 E= -2856.96265960541 Delta-E= -0.000010695398 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96265960541 IErMin= 3 ErrMin= 4.16D-05 ErrMax= 4.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-01 0.270D+00 0.700D+00 Coeff: 0.306D-01 0.270D+00 0.700D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.09D-04 DE=-1.07D-05 OVMax= 2.62D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.52D-07 CP: 1.00D+00 9.74D-01 7.41D-01 E= -2856.96266112986 Delta-E= -0.000001524450 Rises=F Damp=F DIIS: error= 9.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96266112986 IErMin= 4 ErrMin= 9.31D-06 ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-02 0.155D+00 0.450D+00 0.399D+00 Coeff: -0.482D-02 0.155D+00 0.450D+00 0.399D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=6.41D-05 DE=-1.52D-06 OVMax= 5.42D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 9.75D-01 7.48D-01 4.10D-01 E= -2856.96266135345 Delta-E= -0.000000223585 Rises=F Damp=F DIIS: error= 9.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96266135345 IErMin= 5 ErrMin= 9.26D-07 ErrMax= 9.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 2.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.666D-01 0.195D+00 0.186D+00 0.555D+00 Coeff: -0.270D-02 0.666D-01 0.195D+00 0.186D+00 0.555D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.79D-08 MaxDP=5.38D-06 DE=-2.24D-07 OVMax= 1.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.64D-08 CP: 1.00D+00 9.76D-01 7.48D-01 4.21D-01 7.68D-01 E= -2856.96266135457 Delta-E= -0.000000001120 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96266135457 IErMin= 6 ErrMin= 5.87D-07 ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.221D-01 0.653D-01 0.666D-01 0.348D+00 0.499D+00 Coeff: -0.108D-02 0.221D-01 0.653D-01 0.666D-01 0.348D+00 0.499D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=2.89D-06 DE=-1.12D-09 OVMax= 6.53D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 9.76D-01 7.48D-01 4.22D-01 8.32D-01 CP: 6.97D-01 E= -2856.96266135529 Delta-E= -0.000000000726 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96266135529 IErMin= 7 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-11 BMatP= 4.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-03 0.411D-02 0.124D-01 0.147D-01 0.138D+00 0.308D+00 Coeff-Com: 0.523D+00 Coeff: -0.280D-03 0.411D-02 0.124D-01 0.147D-01 0.138D+00 0.308D+00 Coeff: 0.523D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=8.92D-07 DE=-7.26D-10 OVMax= 1.82D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.90D-09 CP: 1.00D+00 9.76D-01 7.48D-01 4.24D-01 8.37D-01 CP: 7.44D-01 6.48D-01 E= -2856.96266135495 Delta-E= 0.000000000346 Rises=F Damp=F DIIS: error= 7.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96266135529 IErMin= 8 ErrMin= 7.97D-08 ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-12 BMatP= 6.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04-0.128D-02-0.364D-02-0.258D-02 0.201D-01 0.866D-01 Coeff-Com: 0.290D+00 0.611D+00 Coeff: 0.158D-04-0.128D-02-0.364D-02-0.258D-02 0.201D-01 0.866D-01 Coeff: 0.290D+00 0.611D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=3.00D-07 DE= 3.46D-10 OVMax= 3.72D-07 SCF Done: E(RB3LYP) = -2856.96266135 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832466905373D+03 PE=-2.217638903406D+04 EE= 8.744854865805D+03 Leave Link 502 at Sat Mar 29 11:34:05 2014, MaxMem= 1048576000 cpu: 2350.7 (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 11:34:06 2014, MaxMem= 1048576000 cpu: 6.1 (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 11:34:06 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 11:35:41 2014, MaxMem= 1048576000 cpu: 761.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.99469201D+00 2.63549655D-01-3.49296084D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001668019 0.004574556 -0.002429874 2 6 0.001160987 0.000947932 -0.000801238 3 6 0.003274203 -0.000299835 0.004497004 4 6 -0.005196011 -0.005326141 0.000546337 5 6 0.004020723 0.000754482 -0.000815576 6 1 0.000375426 -0.000194613 -0.002322543 7 1 -0.000246854 0.001100127 -0.000794868 8 1 -0.000734756 0.000312738 0.000020835 9 1 -0.001752350 -0.000510374 -0.001747246 10 8 0.001198470 0.000697304 0.001219221 11 8 -0.000494924 0.001320447 -0.003168711 12 8 -0.003149845 -0.000561602 0.000862078 13 1 0.000849413 -0.001359857 0.000129670 14 8 0.001378946 0.002319647 -0.000869611 15 1 0.000018294 0.000780223 0.001148421 16 6 -0.002137245 -0.007420475 -0.003040194 17 8 -0.001528029 -0.000121364 0.001836032 18 8 0.001669219 0.001014551 0.002433592 19 6 0.005579635 0.000817196 0.001759307 20 1 -0.000994807 0.000810161 0.001438547 21 1 -0.003541347 0.001716108 -0.001484633 22 1 0.000358542 -0.000547898 -0.000327849 23 6 -0.003852288 -0.003557390 -0.000267147 24 6 0.002049847 -0.001140433 0.002684347 25 6 -0.005633077 0.000654403 -0.003982047 26 6 0.003265267 0.007186158 -0.002522164 27 6 -0.000107747 -0.007225648 0.003361032 28 1 0.002221864 -0.003321540 -0.002973560 29 1 0.002562730 -0.001306950 0.000572942 30 1 0.000234088 0.001464391 0.000064283 31 1 -0.000945604 0.000070297 -0.000913041 32 1 -0.001490411 0.002254989 -0.000984479 33 8 0.001269856 0.000994657 -0.001845620 34 8 0.001200546 -0.000895970 -0.000362861 35 8 0.005874816 0.001909044 -0.000387293 36 1 -0.005234037 0.000110717 0.001483230 37 8 0.000179197 0.003322597 0.000501935 38 1 0.001577563 -0.003298146 0.001588365 39 6 0.015610686 0.003045534 0.014433569 40 8 -0.005327927 -0.003125017 -0.002435892 41 8 -0.005837066 -0.000896565 -0.006182797 42 6 -0.000209743 0.002289342 0.000106699 43 1 0.000159175 -0.000427981 -0.001029094 44 1 0.000614942 0.000434897 0.000870368 45 1 -0.000626376 -0.000906934 -0.000835636 46 6 0.003106418 0.001231604 -0.005303119 47 6 -0.006494089 -0.000595803 -0.005424039 48 6 0.003598113 0.002906442 0.007799947 49 6 -0.005912540 -0.014602968 0.006603896 50 6 -0.002327051 0.014822529 0.001331984 51 1 -0.000006805 -0.001512265 0.001877479 52 1 0.000317893 -0.000669310 0.000365198 53 1 0.000191739 -0.000360245 0.001583434 54 1 0.000846984 0.001654145 -0.001455824 55 1 0.000338895 0.000318446 0.001518825 56 8 0.001399238 -0.007462075 -0.000021605 57 8 0.001723432 -0.001663321 -0.001375091 58 8 -0.001529799 -0.000668556 -0.003782162 59 1 0.000214952 0.000222366 -0.000208280 60 8 0.008769477 0.005136367 -0.009695146 61 1 -0.003878191 -0.002805016 0.003341067 62 6 -0.016332395 -0.002157471 0.006828305 63 8 0.004204437 0.002876539 -0.001715931 64 8 0.006314922 0.002265167 -0.002851612 65 6 0.000095709 -0.001736257 -0.000148292 66 1 0.000153773 0.000754821 -0.000540905 67 1 -0.000895943 0.000095291 -0.000391355 68 1 0.000732301 0.000110595 0.000598428 69 6 0.002190822 -0.002799580 0.000836452 70 6 -0.003335013 0.001145414 0.003415446 71 6 -0.000442404 0.000287905 -0.000651846 72 6 -0.001604771 -0.001324194 -0.001263219 73 6 0.001586703 0.003267043 0.001160802 74 1 -0.001109229 -0.000456868 0.001913067 75 1 -0.000546713 0.001178227 -0.000490172 76 1 0.000374299 -0.000517171 0.001133371 77 1 0.000446241 -0.001696713 -0.000559670 78 1 -0.001240147 0.000421188 0.000148753 79 8 0.002086364 0.001016431 -0.002811174 80 8 0.001000566 -0.001765132 0.001139638 81 1 0.000847234 0.000109519 -0.000585351 82 8 -0.000010032 -0.000280998 -0.000917143 83 1 -0.000318670 -0.000053072 -0.000186979 84 8 0.000525656 -0.000061532 0.001545812 85 1 0.000812376 0.001767090 -0.001371212 86 6 -0.003267549 0.008274348 -0.004083123 87 8 -0.001608558 -0.001545188 0.000626373 88 8 0.000742926 -0.001963019 0.002044044 89 1 0.002242461 -0.001622489 0.000987088 ------------------------------------------------------------------- Cartesian Forces: Max 0.016332395 RMS 0.003328646 Leave Link 716 at Sat Mar 29 11:35:41 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 0.012697267 RMS 0.001869555 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 = .18696D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 33 32 37 38 34 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 ITU= 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03616288 RMS(Int)= 0.00023370 Iteration 2 RMS(Cart)= 0.00056055 RMS(Int)= 0.00003043 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003043 ITry= 1 IFail=0 DXMaxC= 1.93D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53761 -0.00100 0.00000 -0.00393 -0.00393 2.53368 R2 2.57810 0.00087 0.00000 0.00341 0.00341 2.58150 R3 2.83522 0.00385 0.00000 0.01517 0.01517 2.85039 R4 2.91445 -0.00204 0.00000 -0.00804 -0.00804 2.90641 R5 2.06705 0.00196 0.00000 0.00771 0.00771 2.07476 R6 2.68877 0.00070 0.00000 0.00276 0.00276 2.69153 R7 2.67253 0.00122 0.00000 0.00482 0.00482 2.67735 R8 2.88979 0.00187 0.00000 0.00737 0.00738 2.89716 R9 2.07057 0.00233 0.00000 0.00916 0.00916 2.07973 R10 2.66799 -0.00175 0.00000 -0.00689 -0.00689 2.66111 R11 2.84482 -0.00141 0.00000 -0.00555 -0.00555 2.83927 R12 2.07186 0.00116 0.00000 0.00457 0.00457 2.07642 R13 2.72701 -0.00250 0.00000 -0.00986 -0.00986 2.71715 R14 2.04693 0.00071 0.00000 0.00278 0.00278 2.04971 R15 2.70462 0.00222 0.00000 0.00873 0.00873 2.71334 R16 1.84895 0.00032 0.00000 0.00126 0.00126 1.85021 R17 1.83275 -0.00002 0.00000 -0.00007 -0.00007 1.83269 R18 2.55105 -0.00129 0.00000 -0.00506 -0.00506 2.54599 R19 2.28602 0.00070 0.00000 0.00276 0.00276 2.28878 R20 2.72464 -0.00204 0.00000 -0.00803 -0.00803 2.71660 R21 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R22 2.05955 0.00283 0.00000 0.01114 0.01114 2.07069 R23 2.06001 0.00025 0.00000 0.00100 0.00100 2.06101 R24 2.89911 0.00308 0.00000 0.01214 0.01215 2.91125 R25 2.07157 -0.00150 0.00000 -0.00589 -0.00589 2.06568 R26 2.69294 0.00153 0.00000 0.00603 0.00607 2.69902 R27 2.88884 -0.00254 0.00000 -0.01000 -0.01000 2.87883 R28 2.93338 -0.00192 0.00000 -0.00757 -0.00761 2.92578 R29 2.06088 0.00168 0.00000 0.00663 0.00663 2.06751 R30 2.65876 0.00090 0.00000 0.00353 0.00353 2.66229 R31 2.69770 -0.00398 0.00000 -0.01569 -0.01569 2.68201 R32 2.91895 -0.00411 0.00000 -0.01618 -0.01618 2.90277 R33 2.07847 -0.00088 0.00000 -0.00345 -0.00345 2.07502 R34 2.68187 0.00056 0.00000 0.00220 0.00220 2.68407 R35 2.91692 0.00958 0.00000 0.03771 0.03769 2.95461 R36 2.06369 0.00065 0.00000 0.00255 0.00255 2.06623 R37 2.71287 -0.00220 0.00000 -0.00868 -0.00868 2.70419 R38 2.05802 -0.00045 0.00000 -0.00179 -0.00179 2.05624 R39 2.72399 -0.00548 0.00000 -0.02156 -0.02156 2.70243 R40 1.84704 -0.00509 0.00000 -0.02004 -0.02004 1.82700 R41 1.83816 0.00117 0.00000 0.00462 0.00462 1.84279 R42 2.52529 0.00060 0.00000 0.00235 0.00235 2.52765 R43 2.29372 -0.00010 0.00000 -0.00038 -0.00038 2.29335 R44 2.72888 -0.00116 0.00000 -0.00456 -0.00456 2.72433 R45 2.05630 0.00101 0.00000 0.00397 0.00397 2.06027 R46 2.06301 0.00059 0.00000 0.00234 0.00234 2.06535 R47 2.06234 0.00090 0.00000 0.00355 0.00355 2.06589 R48 2.91974 -0.00403 0.00000 -0.01585 -0.01584 2.90389 R49 2.07861 -0.00118 0.00000 -0.00463 -0.00463 2.07398 R50 2.69872 0.00191 0.00000 0.00752 0.00756 2.70628 R51 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2.06524 R70 2.06187 0.00084 0.00000 0.00333 0.00333 2.06520 R71 2.05663 0.00090 0.00000 0.00353 0.00353 2.06016 R72 2.92657 -0.00247 0.00000 -0.00971 -0.00972 2.91685 R73 2.06971 0.00084 0.00000 0.00332 0.00332 2.07304 R74 2.70460 0.00002 0.00000 0.00009 0.00008 2.70468 R75 2.92556 -0.00090 0.00000 -0.00354 -0.00354 2.92202 R76 2.92314 -0.00153 0.00000 -0.00604 -0.00604 2.91709 R77 2.06970 0.00058 0.00000 0.00229 0.00229 2.07199 R78 2.75458 0.00060 0.00000 0.00237 0.00239 2.75697 R79 2.59343 0.00005 0.00000 0.00021 0.00021 2.59364 R80 2.90486 0.00078 0.00000 0.00309 0.00307 2.90793 R81 2.07223 0.00115 0.00000 0.00453 0.00453 2.07677 R82 2.69264 -0.00091 0.00000 -0.00359 -0.00359 2.68904 R83 2.90648 0.00078 0.00000 0.00306 0.00307 2.90955 R84 2.06809 0.00104 0.00000 0.00408 0.00408 2.07217 R85 2.67338 -0.00029 0.00000 -0.00116 -0.00116 2.67222 R86 2.06913 0.00067 0.00000 0.00265 0.00265 2.07179 R87 1.84528 -0.00012 0.00000 -0.00046 -0.00046 1.84482 R88 1.83457 -0.00004 0.00000 -0.00017 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-3.11184 -0.00320 0.00000 -0.01261 -0.01249 -3.12433 D181 -0.05171 0.00342 0.00000 0.01348 0.01337 -0.03835 D182 -1.07097 0.00015 0.00000 0.00060 0.00060 -1.07037 D183 1.03961 -0.00020 0.00000 -0.00080 -0.00080 1.03881 D184 3.12264 0.00009 0.00000 0.00036 0.00036 3.12301 D185 -2.59320 0.00215 0.00000 0.00847 0.00843 -2.58477 D186 1.58217 0.00050 0.00000 0.00198 0.00195 1.58412 D187 -0.49591 -0.00032 0.00000 -0.00125 -0.00126 -0.49718 D188 1.68533 0.00115 0.00000 0.00452 0.00450 1.68984 D189 -0.42248 -0.00050 0.00000 -0.00196 -0.00197 -0.42445 D190 -2.50057 -0.00132 0.00000 -0.00520 -0.00519 -2.50575 D191 -0.53598 0.00190 0.00000 0.00748 0.00748 -0.52850 D192 -2.64379 0.00025 0.00000 0.00099 0.00100 -2.64279 D193 1.56131 -0.00057 0.00000 -0.00224 -0.00222 1.55910 D194 -0.70206 0.00216 0.00000 0.00852 0.00852 -0.69354 D195 -2.75208 0.00187 0.00000 0.00735 0.00733 -2.74475 D196 1.55479 -0.00158 0.00000 -0.00623 -0.00625 1.54854 D197 2.42813 0.00263 0.00000 0.01034 0.01034 2.43847 D198 -0.69395 0.00001 0.00000 0.00005 0.00007 -0.69387 D199 -1.77326 0.00094 0.00000 0.00371 0.00366 -1.76961 D200 1.38785 -0.00167 0.00000 -0.00659 -0.00661 1.38124 D201 0.18169 0.00336 0.00000 0.01323 0.01324 0.19494 D202 -2.94038 0.00075 0.00000 0.00294 0.00297 -2.93741 D203 1.60803 0.00012 0.00000 0.00048 0.00047 1.60850 D204 -0.48699 -0.00006 0.00000 -0.00023 -0.00023 -0.48722 D205 -2.56467 0.00040 0.00000 0.00158 0.00158 -2.56309 D206 -0.44868 -0.00086 0.00000 -0.00338 -0.00337 -0.45205 D207 -2.54370 -0.00104 0.00000 -0.00409 -0.00407 -2.54777 D208 1.66180 -0.00058 0.00000 -0.00227 -0.00226 1.65954 D209 -2.56147 0.00075 0.00000 0.00296 0.00294 -2.55853 D210 1.62670 0.00057 0.00000 0.00226 0.00224 1.62893 D211 -0.45099 0.00103 0.00000 0.00407 0.00405 -0.44694 D212 1.18173 -0.00086 0.00000 -0.00337 -0.00334 1.17838 D213 -0.90865 -0.00006 0.00000 -0.00023 -0.00024 -0.90889 D214 -2.95099 0.00086 0.00000 0.00340 0.00336 -2.94763 D215 0.55920 0.00120 0.00000 0.00472 0.00469 0.56389 D216 2.69903 0.00026 0.00000 0.00102 0.00102 2.70005 D217 -1.54628 -0.00069 0.00000 -0.00272 -0.00270 -1.54898 D218 -0.62416 0.00102 0.00000 0.00400 0.00399 -0.62017 D219 1.41219 0.00007 0.00000 0.00027 0.00026 1.41244 D220 -2.85745 -0.00070 0.00000 -0.00277 -0.00279 -2.86024 D221 1.46738 0.00092 0.00000 0.00361 0.00360 1.47098 D222 -2.77946 -0.00003 0.00000 -0.00013 -0.00013 -2.77960 D223 -0.76592 -0.00080 0.00000 -0.00317 -0.00318 -0.76910 D224 -2.70457 0.00112 0.00000 0.00443 0.00443 -2.70014 D225 -0.66822 0.00018 0.00000 0.00069 0.00069 -0.66753 D226 1.34532 -0.00060 0.00000 -0.00235 -0.00235 1.34297 D227 -2.94254 0.00011 0.00000 0.00043 0.00044 -2.94210 D228 -0.81780 -0.00065 0.00000 -0.00258 -0.00258 -0.82038 D229 1.28061 0.00020 0.00000 0.00077 0.00077 1.28138 D230 -1.00256 0.00079 0.00000 0.00311 0.00310 -0.99946 D231 1.08283 -0.00015 0.00000 -0.00060 -0.00062 1.08222 D232 -3.10864 -0.00044 0.00000 -0.00172 -0.00173 -3.11037 D233 -3.03122 0.00040 0.00000 0.00158 0.00157 -3.02965 D234 -0.94582 -0.00054 0.00000 -0.00214 -0.00215 -0.94797 D235 1.14589 -0.00082 0.00000 -0.00325 -0.00326 1.14263 D236 1.20827 -0.00017 0.00000 -0.00067 -0.00067 1.20760 D237 -2.98952 -0.00111 0.00000 -0.00438 -0.00438 -2.99390 D238 -0.89781 -0.00139 0.00000 -0.00549 -0.00550 -0.90330 D239 1.11663 -0.00127 0.00000 -0.00500 -0.00502 1.11161 D240 -1.08803 -0.00117 0.00000 -0.00459 -0.00458 -1.09261 D241 3.13743 -0.00121 0.00000 -0.00475 -0.00475 3.13268 D242 -0.03822 0.00131 0.00000 0.00515 0.00512 -0.03310 D243 3.08415 0.00384 0.00000 0.01512 0.01516 3.09931 Item Value Threshold Converged? Maximum Force 0.012697 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.192661 0.001800 NO RMS Displacement 0.036421 0.001200 NO Predicted change in Energy=-2.048127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:35:42 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.517658 -0.085042 0.949338 2 6 0 -5.977816 0.033266 -0.857567 3 6 0 -6.669797 1.333570 -1.300103 4 6 0 -8.179448 1.172789 -1.086704 5 6 0 -8.462121 0.572394 0.261281 6 1 0 -6.490965 1.443307 -2.380463 7 1 0 -8.642653 2.166840 -1.154937 8 1 0 -9.438430 0.686568 0.719833 9 1 0 -6.363622 -0.790659 -1.472161 10 8 0 -6.237607 -0.270080 0.509584 11 8 0 -4.576281 0.019885 -1.064501 12 8 0 -6.242886 2.460117 -0.570955 13 1 0 -5.377734 2.736603 -0.936586 14 8 0 -8.638702 0.330755 -2.157914 15 1 0 -9.492441 -0.046048 -1.893924 16 6 0 -7.803845 -0.655879 2.315865 17 8 0 -7.160539 -1.769035 2.718618 18 8 0 -8.626215 -0.144848 3.043522 19 6 0 -6.533606 -2.697133 1.817406 20 1 0 -6.567863 -3.658966 2.333328 21 1 0 -7.079498 -2.776517 0.870625 22 1 0 -5.498158 -2.420052 1.615982 23 6 0 -2.405137 -0.492886 -0.189586 24 6 0 -0.937117 1.290098 -0.727845 25 6 0 -1.801919 2.105422 0.264354 26 6 0 -3.287959 1.873378 -0.047710 27 6 0 -3.674539 0.359164 0.000104 28 1 0 -1.895478 -0.526328 0.776864 29 1 0 -1.597085 3.174645 0.121089 30 1 0 -3.883104 2.424085 0.685813 31 1 0 -4.116569 0.111483 0.963045 32 1 0 -0.712867 1.862149 -1.633095 33 8 0 -1.568320 0.112940 -1.175809 34 8 0 0.281545 1.010621 -0.056237 35 8 0 -1.589743 1.716873 1.613947 36 1 0 -0.631226 1.653614 1.723321 37 8 0 -3.564867 2.440371 -1.332075 38 1 0 -3.689393 1.689737 -1.941979 39 6 0 -2.737447 -1.937268 -0.541889 40 8 0 -2.081940 -2.395983 -1.613799 41 8 0 -3.417662 -2.627995 0.188179 42 6 0 -2.303168 -3.788310 -1.915203 43 1 0 -1.704316 -3.989493 -2.803765 44 1 0 -1.981749 -4.413348 -1.078231 45 1 0 -3.363554 -3.968599 -2.110687 46 6 0 2.645718 0.974656 -0.484839 47 6 0 3.586118 -1.001330 0.432933 48 6 0 2.709353 -1.727319 -0.630871 49 6 0 1.285304 -1.163110 -0.596663 50 6 0 1.280538 0.377165 -0.859872 51 1 0 3.327882 0.785012 -1.323409 52 1 0 2.661863 -2.787832 -0.348538 53 1 0 0.684446 -1.659943 -1.361775 54 1 0 1.075109 0.577831 -1.915029 55 1 0 3.528735 -1.513152 1.396946 56 8 0 3.138174 0.330755 0.695751 57 8 0 4.904886 -0.972876 -0.048003 58 8 0 3.227565 -1.569812 -1.938463 59 1 0 4.101174 -2.000628 -1.948785 60 8 0 0.714437 -1.491250 0.669502 61 1 0 0.680062 -0.661962 1.170993 62 6 0 2.576155 2.488316 -0.316731 63 8 0 3.230858 2.932921 0.768611 64 8 0 1.937932 3.194612 -1.065450 65 6 0 3.170681 4.359526 0.976836 66 1 0 3.626056 4.886325 0.134517 67 1 0 2.131745 4.680548 1.085881 68 1 0 3.728596 4.540242 1.895853 69 6 0 7.200417 -1.696920 0.139277 70 6 0 7.510422 0.596630 -0.555370 71 6 0 6.751766 1.190056 0.650935 72 6 0 6.330804 0.091914 1.643313 73 6 0 5.950914 -1.200241 0.897263 74 1 0 7.752610 -2.380638 0.795806 75 1 0 5.852926 1.703356 0.281665 76 1 0 7.208777 -0.135986 2.259454 77 1 0 5.624960 -1.954813 1.622759 78 1 0 6.811004 0.372745 -1.369551 79 8 0 8.139171 -0.656540 -0.151998 80 8 0 8.483832 1.431102 -1.045139 81 1 0 8.832359 1.931327 -0.282683 82 8 0 7.621228 2.123068 1.282122 83 1 0 7.221174 2.357452 2.134953 84 8 0 5.341494 0.565999 2.535570 85 1 0 4.542765 0.787574 2.014206 86 6 0 6.860276 -2.497034 -1.139418 87 8 0 7.665564 -2.222743 -2.172540 88 8 0 5.947903 -3.289533 -1.208508 89 1 0 8.289530 -1.526164 -1.867120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1348542 0.0222810 0.0210580 Leave Link 202 at Sat Mar 29 11:35:42 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 7755.2461066134 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 11:35:42 2014, MaxMem= 1048576000 cpu: 0.6 (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= 702 707 718 727 736 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:35:45 2014, MaxMem= 1048576000 cpu: 22.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:35:45 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.000290 -0.002242 0.001946 Rot= 1.000000 -0.000064 -0.000011 -0.000031 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85828403566 Leave Link 401 at Sat Mar 29 11:35:55 2014, MaxMem= 1048576000 cpu: 81.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96041743405 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96041743405 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-03 BMatP= 3.75D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 GapD= 1.362 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.34D-04 MaxDP=8.14D-03 OVMax= 9.96D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2856.96652455517 Delta-E= -0.006107121111 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96652455517 IErMin= 2 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 3.75D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.139D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.139D-01 0.986D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=3.68D-03 DE=-6.11D-03 OVMax= 4.89D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.61D-05 CP: 1.00D+00 1.01D+00 E= -2856.96637973079 Delta-E= 0.000144824377 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96652455517 IErMin= 2 ErrMin= 2.72D-04 ErrMax= 4.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 1.82D-04 IDIUse=3 WtCom= 3.30D-01 WtEn= 6.70D-01 Coeff-Com: -0.369D-01 0.628D+00 0.409D+00 Coeff-En: 0.000D+00 0.644D+00 0.356D+00 Coeff: -0.122D-01 0.639D+00 0.374D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=2.21D-03 DE= 1.45D-04 OVMax= 3.69D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.08D-06 CP: 1.00D+00 1.04D+00 4.54D-01 E= -2856.96669088962 Delta-E= -0.000311158827 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96669088962 IErMin= 4 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-06 BMatP= 1.82D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-01 0.258D+00 0.182D+00 0.580D+00 Coeff: -0.198D-01 0.258D+00 0.182D+00 0.580D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=4.85D-04 DE=-3.11D-04 OVMax= 7.07D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96654055699 Delta-E= 0.000150332629 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96654055699 IErMin= 1 ErrMin= 6.70D-05 ErrMax= 6.70D-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= 0.201 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=4.85D-04 DE= 1.50D-04 OVMax= 8.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.96653857252 Delta-E= 0.000001984467 Rises=F Damp=F DIIS: error= 9.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96654055699 IErMin= 1 ErrMin= 6.70D-05 ErrMax= 9.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D+00 0.444D+00 Coeff: 0.556D+00 0.444D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.25D-06 MaxDP=6.61D-04 DE= 1.98D-06 OVMax= 8.88D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.15D-06 CP: 1.00D+00 9.58D-01 E= -2856.96654738956 Delta-E= -0.000008817038 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96654738956 IErMin= 3 ErrMin= 4.75D-05 ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-01 0.302D+00 0.669D+00 Coeff: 0.288D-01 0.302D+00 0.669D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.47D-04 DE=-8.82D-06 OVMax= 3.38D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.33D-07 CP: 1.00D+00 9.79D-01 7.07D-01 E= -2856.96654926748 Delta-E= -0.000001877923 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96654926748 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-02 0.176D+00 0.432D+00 0.397D+00 Coeff: -0.511D-02 0.176D+00 0.432D+00 0.397D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.74D-07 MaxDP=6.70D-05 DE=-1.88D-06 OVMax= 5.59D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 9.80D-01 7.13D-01 4.09D-01 E= -2856.96654948605 Delta-E= -0.000000218573 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96654948605 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.847D-01 0.209D+00 0.204D+00 0.505D+00 Coeff: -0.301D-02 0.847D-01 0.209D+00 0.204D+00 0.505D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.22D-08 MaxDP=8.18D-06 DE=-2.19D-07 OVMax= 1.96D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.76D-08 CP: 1.00D+00 9.80D-01 7.14D-01 4.19D-01 7.28D-01 E= -2856.96654948775 Delta-E= -0.000000001701 Rises=F Damp=F DIIS: error= 5.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96654948775 IErMin= 6 ErrMin= 5.10D-07 ErrMax= 5.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.253D-01 0.629D-01 0.652D-01 0.307D+00 0.541D+00 Coeff: -0.107D-02 0.253D-01 0.629D-01 0.652D-01 0.307D+00 0.541D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=3.70D-06 DE=-1.70D-09 OVMax= 8.67D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 9.80D-01 7.14D-01 4.21D-01 7.93D-01 CP: 7.22D-01 E= -2856.96654948793 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96654948793 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-03 0.368D-02 0.937D-02 0.118D-01 0.122D+00 0.339D+00 Coeff-Com: 0.514D+00 Coeff: -0.234D-03 0.368D-02 0.937D-02 0.118D-01 0.122D+00 0.339D+00 Coeff: 0.514D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=9.87D-07 DE=-1.71D-10 OVMax= 2.20D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.27D-09 CP: 1.00D+00 9.80D-01 7.14D-01 4.23D-01 7.99D-01 CP: 7.73D-01 6.15D-01 E= -2856.96654948814 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 6.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96654948814 IErMin= 8 ErrMin= 6.79D-08 ErrMax= 6.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-12 BMatP= 6.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-05-0.127D-02-0.307D-02-0.210D-02 0.247D-01 0.104D+00 Coeff-Com: 0.266D+00 0.611D+00 Coeff: 0.889D-05-0.127D-02-0.307D-02-0.210D-02 0.247D-01 0.104D+00 Coeff: 0.266D+00 0.611D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=3.34D-07 DE=-2.11D-10 OVMax= 4.08D-07 SCF Done: E(RB3LYP) = -2856.96654949 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0086 KE= 2.832470152767D+03 PE=-2.220270824600D+04 EE= 8.758025437131D+03 Leave Link 502 at Sat Mar 29 11:41:16 2014, MaxMem= 1048576000 cpu: 2558.3 (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 11:41:17 2014, MaxMem= 1048576000 cpu: 6.2 (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 11:41:17 2014, MaxMem= 1048576000 cpu: 0.3 (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 11:43:12 2014, MaxMem= 1048576000 cpu: 916.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.96120690D+00 2.76043541D-01-3.35994028D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848844 0.000723637 0.001248463 2 6 -0.000441106 -0.002347125 -0.000929750 3 6 0.001250181 0.000421198 -0.000391325 4 6 -0.001188897 -0.002218566 -0.000083241 5 6 0.000128007 0.000617149 0.000475449 6 1 -0.000174830 0.000206093 0.000533667 7 1 0.001012554 0.000113104 -0.000263786 8 1 0.000043944 -0.000018745 -0.000112430 9 1 -0.000595227 0.001035272 0.000066953 10 8 0.000365347 -0.000176548 0.000636836 11 8 0.000549948 0.001526799 0.000415037 12 8 0.000010514 0.001773759 0.000728615 13 1 -0.000135444 -0.000818507 -0.000234085 14 8 -0.000396032 0.000248238 -0.000952486 15 1 -0.000268501 0.000022572 0.000068048 16 6 -0.004122167 -0.002709161 -0.001165860 17 8 0.000071540 0.001402805 0.001299402 18 8 0.002014205 0.001486999 -0.000692857 19 6 0.002336769 -0.000993451 -0.002126824 20 1 -0.000355924 0.000066409 0.000053769 21 1 -0.000206550 0.000303561 0.001284525 22 1 -0.000135190 -0.000196776 -0.000129669 23 6 -0.005278854 0.002578500 -0.002273040 24 6 0.000937905 -0.000041657 0.001499010 25 6 -0.004182096 -0.001454054 -0.001867328 26 6 0.000089800 0.001005803 0.001269010 27 6 0.002131756 -0.001641392 0.002482835 28 1 0.002344846 -0.001637852 -0.000556866 29 1 0.002187037 -0.000154197 0.000163899 30 1 -0.000063976 -0.000571226 0.000087395 31 1 -0.001029778 0.000791078 -0.000607361 32 1 -0.001624158 0.000444078 0.000440783 33 8 -0.000718551 -0.000396887 -0.001541165 34 8 0.000264435 -0.000165326 0.001993818 35 8 -0.003792861 0.001039891 -0.001684456 36 1 0.004356537 -0.000129518 0.001472339 37 8 -0.001437299 -0.000249422 -0.001885388 38 1 0.000461262 0.000197581 0.000382536 39 6 0.011802192 -0.003548168 0.007962459 40 8 -0.003123279 0.001116664 -0.003253101 41 8 -0.005569505 0.001825465 -0.002468888 42 6 -0.000038101 0.000750623 0.000350882 43 1 -0.000352334 0.000017000 0.000231633 44 1 0.000094378 0.000155438 -0.000165548 45 1 0.000402865 -0.000203635 -0.000226052 46 6 0.004014897 0.001549293 -0.002896597 47 6 -0.002299916 -0.000525458 -0.003243921 48 6 0.003219197 0.001157864 0.001467190 49 6 -0.001654275 -0.002997210 -0.000162649 50 6 -0.000177518 0.001048343 -0.000767525 51 1 0.000830494 -0.001141257 0.000615800 52 1 0.000360645 0.000259782 -0.000383554 53 1 -0.000152180 0.000513671 -0.000574114 54 1 0.001222585 -0.000346433 0.000356888 55 1 0.000270037 0.000749987 0.000029056 56 8 -0.000934658 -0.000013605 0.000775024 57 8 0.001026066 -0.000927482 0.000974429 58 8 -0.001924601 -0.000320643 -0.000116808 59 1 -0.000088567 -0.000042220 0.000461771 60 8 0.002182569 0.002221543 -0.001304888 61 1 -0.002077820 -0.000311305 0.001390296 62 6 -0.011046803 -0.001803243 0.007779526 63 8 0.003601636 -0.000301101 -0.002031019 64 8 0.004329567 0.000223246 -0.003715277 65 6 0.000029554 -0.000101169 0.000570991 66 1 -0.000291938 0.000050861 0.000266063 67 1 0.000335213 0.000064323 -0.000285957 68 1 -0.000041310 -0.000006107 -0.000389145 69 6 0.004452662 -0.003496307 0.001160568 70 6 -0.000828473 0.000054135 0.000614245 71 6 -0.000119093 -0.000312379 -0.000404610 72 6 -0.000369174 -0.000491191 -0.001404367 73 6 -0.000382674 0.003292242 0.002192257 74 1 -0.001295151 -0.000162428 0.000415472 75 1 0.000376504 -0.000019888 -0.000069181 76 1 -0.000410825 0.000069394 0.000036742 77 1 0.000572518 -0.000713525 -0.000820245 78 1 -0.000108641 0.000270466 0.000223992 79 8 -0.000921676 0.000617981 -0.002552566 80 8 0.000279288 0.000137617 0.000317663 81 1 0.000108758 -0.000296475 -0.000226587 82 8 0.000378298 0.000205720 -0.000071653 83 1 -0.000211130 0.000074429 0.000056518 84 8 -0.000707700 -0.000682809 0.000636766 85 1 0.000555695 0.000903844 -0.000348928 86 6 -0.004459271 0.003911301 -0.001071271 87 8 0.000771598 0.000664808 -0.000045537 88 8 0.002017347 -0.001507902 0.000454241 89 1 0.001094058 -0.001718219 0.000555043 ------------------------------------------------------------------- Cartesian Forces: Max 0.011802192 RMS 0.001901814 Leave Link 716 at Sat Mar 29 11:43:12 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004494349 RMS 0.000838694 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 = .83869D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 33 32 37 38 39 34 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 ITU= 1 0 1 1 1 1 1 1 0 0 -1 1 0 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 -0.99893. Iteration 1 RMS(Cart)= 0.07531302 RMS(Int)= 0.00104941 Iteration 2 RMS(Cart)= 0.00220026 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 ITry= 1 IFail=0 DXMaxC= 2.94D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53368 0.00033 0.00084 0.00000 0.00084 2.53452 R2 2.58150 -0.00037 -0.00036 0.00000 -0.00036 2.58114 R3 2.85039 -0.00103 -0.00160 0.00000 -0.00160 2.84879 R4 2.90641 -0.00004 0.00020 0.00000 0.00020 2.90661 R5 2.07476 -0.00061 -0.00158 0.00000 -0.00158 2.07319 R6 2.69153 0.00003 0.00115 0.00000 0.00115 2.69268 R7 2.67735 -0.00017 -0.00161 0.00000 -0.00161 2.67574 R8 2.89716 0.00052 0.00240 0.00000 0.00240 2.89957 R9 2.07973 -0.00053 -0.00187 0.00000 -0.00187 2.07786 R10 2.66111 0.00099 0.00365 0.00000 0.00365 2.66476 R11 2.83927 0.00029 -0.00037 0.00000 -0.00037 2.83890 R12 2.07642 -0.00031 -0.00048 0.00000 -0.00048 2.07595 R13 2.71715 0.00071 0.00030 0.00000 0.00030 2.71745 R14 2.04971 -0.00009 -0.00018 0.00000 -0.00018 2.04952 R15 2.71334 -0.00028 0.00476 0.00000 0.00476 2.71811 R16 1.85021 -0.00026 -0.00012 0.00000 -0.00012 1.85010 R17 1.83269 0.00025 0.00057 0.00000 0.00057 1.83325 R18 2.54599 0.00046 -0.00019 0.00000 -0.00019 2.54580 R19 2.28878 -0.00116 -0.00105 0.00000 -0.00105 2.28772 R20 2.71660 0.00184 0.00871 0.00000 0.00871 2.72531 R21 2.06359 -0.00002 -0.00015 0.00000 -0.00015 2.06344 R22 2.07069 -0.00103 -0.00342 0.00000 -0.00342 2.06726 R23 2.06101 -0.00015 -0.00170 0.00000 -0.00170 2.05931 R24 2.91125 -0.00062 -0.00432 0.00000 -0.00432 2.90694 R25 2.06568 0.00065 0.00169 0.00000 0.00169 2.06738 R26 2.69902 -0.00049 0.00258 0.00000 0.00258 2.70160 R27 2.87883 -0.00137 -0.00344 0.00000 -0.00344 2.87539 R28 2.92578 -0.00016 0.00136 0.00000 0.00136 2.92714 R29 2.06751 -0.00047 -0.00037 0.00000 -0.00037 2.06713 R30 2.66229 0.00032 -0.00008 0.00000 -0.00008 2.66222 R31 2.68201 0.00183 0.00319 0.00000 0.00319 2.68521 R32 2.90277 -0.00053 -0.00620 0.00000 -0.00620 2.89657 R33 2.07502 0.00024 0.00169 0.00000 0.00169 2.07671 R34 2.68407 -0.00036 -0.00053 0.00000 -0.00053 2.68354 R35 2.95461 -0.00044 0.00299 0.00000 0.00299 2.95761 R36 2.06623 -0.00019 -0.00069 0.00000 -0.00069 2.06555 R37 2.70419 0.00151 0.00317 0.00000 0.00317 2.70736 R38 2.05624 -0.00030 -0.00136 0.00000 -0.00136 2.05487 R39 2.70243 0.00200 0.00390 0.00000 0.00390 2.70633 R40 1.82700 0.00449 0.00931 0.00000 0.00931 1.83632 R41 1.84279 -0.00045 -0.00035 0.00000 -0.00035 1.84244 R42 2.52765 0.00037 0.00122 0.00000 0.00122 2.52887 R43 2.29335 0.00060 -0.00038 0.00000 -0.00038 2.29297 R44 2.72433 -0.00076 -0.00324 0.00000 -0.00324 2.72109 R45 2.06027 -0.00038 -0.00080 0.00000 -0.00080 2.05947 R46 2.06535 -0.00019 -0.00030 0.00000 -0.00030 2.06505 R47 2.06589 -0.00032 -0.00082 0.00000 -0.00082 2.06507 R48 2.90389 0.00065 0.00200 0.00000 0.00200 2.90589 R49 2.07398 0.00024 -0.00048 0.00000 -0.00048 2.07350 R50 2.70628 -0.00106 0.00136 0.00000 0.00136 2.70764 R51 2.88099 -0.00148 -0.00678 0.00000 -0.00678 2.87421 R52 2.94425 -0.00151 -0.00926 0.00000 -0.00926 2.93499 R53 2.06541 -0.00034 -0.00035 0.00000 -0.00035 2.06505 R54 2.70183 -0.00043 0.00061 0.00000 0.00061 2.70244 R55 2.65320 0.00149 0.00198 0.00000 0.00198 2.65518 R56 2.89530 0.00081 0.00625 0.00000 0.00625 2.90155 R57 2.07582 -0.00037 -0.00117 0.00000 -0.00117 2.07466 R58 2.67458 -0.00109 -0.00138 0.00000 -0.00138 2.67320 R59 2.95291 0.00017 0.00520 0.00000 0.00520 2.95811 R60 2.06428 0.00025 -0.00053 0.00000 -0.00053 2.06375 R61 2.69691 -0.00041 -0.00449 0.00000 -0.00449 2.69242 R62 2.06649 -0.00064 -0.00142 0.00000 -0.00142 2.06507 R63 2.69867 0.00022 0.00147 0.00000 0.00147 2.70014 R64 1.84081 -0.00007 -0.00032 0.00000 -0.00032 1.84050 R65 1.83254 0.00052 0.00038 0.00000 0.00038 1.83292 R66 2.53834 0.00019 0.00105 0.00000 0.00105 2.53939 R67 2.28865 0.00014 -0.00080 0.00000 -0.00080 2.28784 R68 2.72683 0.00003 0.00000 0.00000 0.00000 2.72683 R69 2.06524 -0.00031 -0.00069 0.00000 -0.00069 2.06455 R70 2.06520 -0.00033 -0.00091 0.00000 -0.00091 2.06429 R71 2.06016 -0.00035 -0.00107 0.00000 -0.00107 2.05909 R72 2.91685 0.00159 0.00910 0.00000 0.00910 2.92595 R73 2.07304 -0.00030 -0.00158 0.00000 -0.00158 2.07145 R74 2.70468 -0.00014 -0.00114 0.00000 -0.00114 2.70354 R75 2.92202 -0.00048 0.00078 0.00000 0.00078 2.92280 R76 2.91709 -0.00022 -0.00072 0.00000 -0.00072 2.91637 R77 2.07199 -0.00015 -0.00030 0.00000 -0.00030 2.07169 R78 2.75697 0.00009 -0.00134 0.00000 -0.00134 2.75564 R79 2.59364 0.00015 0.00045 0.00000 0.00045 2.59410 R80 2.90793 0.00034 -0.00034 0.00000 -0.00034 2.90759 R81 2.07677 -0.00029 -0.00049 0.00000 -0.00049 2.07627 R82 2.68904 0.00028 0.00077 0.00000 0.00077 2.68981 R83 2.90955 -0.00086 -0.00856 0.00000 -0.00856 2.90099 R84 2.07217 -0.00032 -0.00062 0.00000 -0.00062 2.07154 R85 2.67222 0.00036 0.00122 0.00000 0.00122 2.67344 R86 2.07179 -0.00022 -0.00050 0.00000 -0.00050 2.07129 R87 1.84482 -0.00029 -0.00085 0.00000 -0.00085 1.84397 R88 1.83440 0.00016 0.00044 0.00000 0.00044 1.83484 R89 1.85047 -0.00006 0.00019 0.00000 0.00019 1.85066 R90 2.52903 0.00052 0.00235 0.00000 0.00235 2.53138 R91 2.28747 -0.00056 -0.00099 0.00000 -0.00099 2.28648 R92 1.85909 -0.00035 -0.00069 0.00000 -0.00069 1.85840 A1 2.16673 0.00019 0.00112 0.00000 0.00112 2.16786 A2 2.11396 0.00028 0.00048 0.00000 0.00048 2.11444 A3 2.00222 -0.00047 -0.00173 0.00000 -0.00173 2.00049 A4 1.89156 -0.00055 -0.00757 0.00000 -0.00757 1.88400 A5 1.95432 0.00041 0.00035 0.00000 0.00035 1.95466 A6 1.99438 -0.00075 -0.00143 0.00000 -0.00143 1.99296 A7 1.88957 0.00030 0.00329 0.00000 0.00329 1.89285 A8 1.83254 0.00086 0.00714 0.00000 0.00714 1.83968 A9 1.89507 -0.00019 -0.00113 0.00000 -0.00113 1.89395 A10 1.89054 -0.00033 -0.00167 0.00000 -0.00167 1.88886 A11 1.86884 0.00014 0.00083 0.00000 0.00083 1.86967 A12 1.97248 0.00018 0.00398 0.00000 0.00398 1.97646 A13 1.88294 -0.00012 -0.00093 0.00000 -0.00093 1.88201 A14 1.88635 0.00032 0.00128 0.00000 0.00128 1.88764 A15 1.95980 -0.00022 -0.00368 0.00000 -0.00368 1.95611 A16 1.93055 -0.00040 -0.00285 0.00000 -0.00285 1.92771 A17 1.88766 -0.00079 -0.01329 0.00000 -0.01329 1.87437 A18 1.84651 0.00066 0.00693 0.00000 0.00693 1.85343 A19 1.91549 0.00035 0.00024 0.00000 0.00024 1.91574 A20 1.95443 0.00042 0.00945 0.00000 0.00945 1.96388 A21 1.92718 -0.00030 -0.00130 0.00000 -0.00130 1.92588 A22 2.12214 0.00009 0.00090 0.00000 0.00090 2.12303 A23 2.05863 0.00002 -0.00032 0.00000 -0.00032 2.05832 A24 2.10200 -0.00011 -0.00088 0.00000 -0.00088 2.10112 A25 2.03875 -0.00039 -0.00181 0.00000 -0.00181 2.03694 A26 2.10684 0.00097 0.00494 0.00000 0.00494 2.11178 A27 1.87594 -0.00143 -0.01199 0.00000 -0.01199 1.86395 A28 1.88169 -0.00010 -0.00143 0.00000 -0.00143 1.88026 A29 2.08623 -0.00024 0.00032 0.00000 0.00032 2.08656 A30 2.10999 -0.00117 -0.00531 0.00000 -0.00531 2.10468 A31 2.08658 0.00148 0.00533 0.00000 0.00533 2.09191 A32 2.15825 -0.00026 -0.00449 0.00000 -0.00449 2.15376 A33 1.83256 -0.00031 -0.00265 0.00000 -0.00265 1.82991 A34 1.95107 -0.00131 -0.00862 0.00000 -0.00862 1.94246 A35 1.94529 0.00083 0.00157 0.00000 0.00157 1.94685 A36 1.90581 0.00005 -0.00070 0.00000 -0.00070 1.90511 A37 1.91857 0.00027 0.00524 0.00000 0.00524 1.92381 A38 1.90901 0.00045 0.00495 0.00000 0.00495 1.91396 A39 1.86736 0.00175 0.02715 0.00000 0.02715 1.89451 A40 1.91049 0.00024 -0.00184 0.00000 -0.00184 1.90864 A41 1.95316 -0.00070 -0.00460 0.00000 -0.00460 1.94856 A42 1.92869 -0.00070 -0.01046 0.00000 -0.01046 1.91822 A43 1.85163 -0.00053 -0.00375 0.00000 -0.00375 1.84789 A44 1.95011 -0.00002 -0.00553 0.00000 -0.00553 1.94458 A45 1.94915 -0.00130 -0.01303 0.00000 -0.01303 1.93612 A46 1.97526 0.00017 -0.00091 0.00000 -0.00091 1.97435 A47 1.85465 0.00029 0.00213 0.00000 0.00213 1.85678 A48 1.83965 -0.00015 -0.00524 0.00000 -0.00524 1.83441 A49 1.89494 0.00109 0.00909 0.00000 0.00909 1.90403 A50 1.95049 -0.00007 0.00820 0.00000 0.00820 1.95869 A51 1.90776 0.00067 0.00850 0.00000 0.00850 1.91626 A52 1.90178 -0.00115 -0.01378 0.00000 -0.01378 1.88800 A53 1.96214 0.00051 0.00283 0.00000 0.00283 1.96496 A54 1.87660 0.00125 0.01850 0.00000 0.01850 1.89510 A55 1.87154 -0.00085 -0.00780 0.00000 -0.00780 1.86374 A56 1.94173 -0.00035 -0.00693 0.00000 -0.00693 1.93480 A57 1.95982 -0.00123 -0.00734 0.00000 -0.00734 1.95248 A58 1.89041 0.00036 0.00262 0.00000 0.00262 1.89302 A59 1.88566 0.00130 0.00859 0.00000 0.00859 1.89425 A60 1.90995 0.00032 -0.00506 0.00000 -0.00506 1.90489 A61 1.94264 -0.00063 -0.00261 0.00000 -0.00261 1.94003 A62 1.87259 -0.00004 0.00451 0.00000 0.00451 1.87709 A63 1.87077 -0.00086 -0.01118 0.00000 -0.01118 1.85959 A64 1.94062 -0.00091 -0.01112 0.00000 -0.01112 1.92949 A65 1.92543 0.00032 -0.00355 0.00000 -0.00355 1.92187 A66 1.90513 0.00081 0.00611 0.00000 0.00611 1.91124 A67 1.89421 0.00078 0.01861 0.00000 0.01861 1.91282 A68 1.92618 -0.00011 0.00141 0.00000 0.00141 1.92759 A69 1.97944 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-0.00086 1.54768 D197 2.43847 0.00131 0.01950 0.00000 0.01950 2.45797 D198 -0.69387 -0.00078 -0.01534 0.00000 -0.01534 -0.70921 D199 -1.76961 0.00100 0.01479 0.00000 0.01479 -1.75482 D200 1.38124 -0.00108 -0.02005 0.00000 -0.02005 1.36119 D201 0.19494 0.00210 0.02856 0.00000 0.02856 0.22349 D202 -2.93741 0.00001 -0.00628 0.00000 -0.00628 -2.94369 D203 1.60850 0.00004 0.00191 0.00000 0.00191 1.61041 D204 -0.48722 -0.00001 0.00221 0.00000 0.00221 -0.48501 D205 -2.56309 0.00015 0.00433 0.00000 0.00433 -2.55876 D206 -0.45205 -0.00028 -0.00139 0.00000 -0.00139 -0.45344 D207 -2.54777 -0.00033 -0.00109 0.00000 -0.00109 -2.54886 D208 1.65954 -0.00017 0.00103 0.00000 0.00103 1.66058 D209 -2.55853 0.00011 0.00025 0.00000 0.00025 -2.55827 D210 1.62893 0.00006 0.00055 0.00000 0.00055 1.62949 D211 -0.44694 0.00022 0.00267 0.00000 0.00267 -0.44426 D212 1.17838 -0.00019 -0.00754 0.00000 -0.00754 1.17084 D213 -0.90889 -0.00004 -0.00888 0.00000 -0.00888 -0.91777 D214 -2.94763 -0.00003 -0.00768 0.00000 -0.00768 -2.95531 D215 0.56389 0.00030 0.01037 0.00000 0.01037 0.57427 D216 2.70005 0.00003 0.00812 0.00000 0.00812 2.70816 D217 -1.54898 0.00011 0.00806 0.00000 0.00806 -1.54092 D218 -0.62017 0.00021 0.00757 0.00000 0.00757 -0.61260 D219 1.41244 -0.00002 0.00702 0.00000 0.00702 1.41946 D220 -2.86024 -0.00009 0.00510 0.00000 0.00510 -2.85514 D221 1.47098 0.00012 0.00496 0.00000 0.00496 1.47593 D222 -2.77960 -0.00011 0.00440 0.00000 0.00440 -2.77519 D223 -0.76910 -0.00017 0.00248 0.00000 0.00248 -0.76661 D224 -2.70014 0.00015 0.00451 0.00000 0.00451 -2.69563 D225 -0.66753 -0.00008 0.00396 0.00000 0.00396 -0.66357 D226 1.34297 -0.00015 0.00204 0.00000 0.00204 1.34501 D227 -2.94210 -0.00017 -0.00405 0.00000 -0.00405 -2.94615 D228 -0.82038 -0.00009 -0.00011 0.00000 -0.00011 -0.82049 D229 1.28138 0.00003 0.00001 0.00000 0.00001 1.28139 D230 -0.99946 -0.00059 -0.01299 0.00000 -0.01299 -1.01245 D231 1.08222 -0.00004 -0.00763 0.00000 -0.00763 1.07459 D232 -3.11037 -0.00059 -0.01575 0.00000 -0.01575 -3.12612 D233 -3.02965 -0.00048 -0.01232 0.00000 -0.01232 -3.04196 D234 -0.94797 0.00007 -0.00696 0.00000 -0.00696 -0.95493 D235 1.14263 -0.00049 -0.01508 0.00000 -0.01508 1.12755 D236 1.20760 -0.00049 -0.00823 0.00000 -0.00823 1.19937 D237 -2.99390 0.00006 -0.00287 0.00000 -0.00287 -2.99678 D238 -0.90330 -0.00049 -0.01100 0.00000 -0.01100 -0.91430 D239 1.11161 -0.00057 -0.00801 0.00000 -0.00801 1.10360 D240 -1.09261 -0.00071 -0.01219 0.00000 -0.01219 -1.10481 D241 3.13268 -0.00061 -0.00907 0.00000 -0.00907 3.12361 D242 -0.03310 0.00081 0.01961 0.00000 0.01961 -0.01349 D243 3.09931 0.00289 0.05412 0.00000 0.05412 -3.12976 Item Value Threshold Converged? Maximum Force 0.004494 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.294293 0.001800 NO RMS Displacement 0.075728 0.001200 NO Predicted change in Energy=-1.161135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:43:13 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.489195 -0.162884 0.978018 2 6 0 -5.965610 -0.003603 -0.838228 3 6 0 -6.690636 1.282656 -1.269111 4 6 0 -8.196162 1.080294 -1.052835 5 6 0 -8.455273 0.468102 0.294359 6 1 0 -6.518959 1.405067 -2.348262 7 1 0 -8.671836 2.068900 -1.109306 8 1 0 -9.430318 0.559995 0.760316 9 1 0 -6.341647 -0.827280 -1.457699 10 8 0 -6.208715 -0.320575 0.529535 11 8 0 -4.566170 0.019678 -1.052520 12 8 0 -6.290382 2.419120 -0.536502 13 1 0 -5.435541 2.711984 -0.913300 14 8 0 -8.647911 0.245673 -2.133209 15 1 0 -9.494956 -0.146666 -1.869183 16 6 0 -7.747154 -0.726306 2.352286 17 8 0 -7.059950 -1.808486 2.766454 18 8 0 -8.557738 -0.209216 3.087915 19 6 0 -6.424906 -2.738395 1.865426 20 1 0 -6.421612 -3.689589 2.401630 21 1 0 -6.998216 -2.849771 0.940419 22 1 0 -5.405021 -2.434860 1.630397 23 6 0 -2.384226 -0.451867 -0.208564 24 6 0 -0.955569 1.346626 -0.775204 25 6 0 -1.825347 2.161065 0.214491 26 6 0 -3.310084 1.903138 -0.065708 27 6 0 -3.660682 0.379480 0.005549 28 1 0 -1.831805 -0.490592 0.734933 29 1 0 -1.618965 3.228457 0.053966 30 1 0 -3.901583 2.442232 0.678768 31 1 0 -4.097489 0.135011 0.970876 32 1 0 -0.756066 1.921250 -1.684370 33 8 0 -1.581049 0.164494 -1.217935 34 8 0 0.273057 1.087886 -0.109900 35 8 0 -1.594680 1.799544 1.568257 36 1 0 -0.630309 1.744169 1.674077 37 8 0 -3.632372 2.448316 -1.350803 38 1 0 -3.749735 1.684428 -1.945181 39 6 0 -2.707741 -1.896275 -0.561080 40 8 0 -2.109749 -2.324503 -1.679051 41 8 0 -3.419850 -2.582214 0.142265 42 6 0 -2.371558 -3.697793 -2.023939 43 1 0 -1.817860 -3.874611 -2.945826 44 1 0 -2.024619 -4.362846 -1.229272 45 1 0 -3.442028 -3.852625 -2.179839 46 6 0 2.641489 1.008148 -0.496849 47 6 0 3.537638 -0.979878 0.421889 48 6 0 2.673573 -1.685753 -0.658546 49 6 0 1.251632 -1.106638 -0.642259 50 6 0 1.272627 0.436824 -0.902344 51 1 0 3.346804 0.804632 -1.312365 52 1 0 2.614383 -2.748514 -0.389599 53 1 0 0.656191 -1.593268 -1.417692 54 1 0 1.096795 0.643874 -1.960831 55 1 0 3.461352 -1.497821 1.381097 56 8 0 3.088326 0.350043 0.694878 57 8 0 4.868089 -0.957791 -0.029343 58 8 0 3.201995 -1.524420 -1.960786 59 1 0 4.070961 -1.964266 -1.963733 60 8 0 0.649736 -1.429116 0.608216 61 1 0 0.705084 -0.637089 1.165359 62 6 0 2.600144 2.518592 -0.323110 63 8 0 3.259469 2.941330 0.768838 64 8 0 2.060612 3.246840 -1.125789 65 6 0 3.280979 4.371816 0.957057 66 1 0 3.781789 4.857726 0.116424 67 1 0 2.262467 4.757831 1.040156 68 1 0 3.831916 4.532722 1.883263 69 6 0 7.146017 -1.739478 0.211739 70 6 0 7.533062 0.534097 -0.514879 71 6 0 6.766443 1.169049 0.664457 72 6 0 6.287526 0.102892 1.665125 73 6 0 5.893619 -1.190470 0.938007 74 1 0 7.656035 -2.430903 0.892470 75 1 0 5.893671 1.702607 0.263505 76 1 0 7.141685 -0.136051 2.309334 77 1 0 5.540840 -1.931098 1.664921 78 1 0 6.844820 0.321732 -1.341365 79 8 0 8.116602 -0.730709 -0.083421 80 8 0 8.543094 1.330863 -0.993842 81 1 0 8.896097 1.824459 -0.229701 82 8 0 7.648287 2.087421 1.300831 83 1 0 7.233656 2.349295 2.138840 84 8 0 5.288619 0.618894 2.523823 85 1 0 4.511810 0.860279 1.978493 86 6 0 6.806315 -2.543244 -1.065278 87 8 0 7.660564 -2.322386 -2.073185 88 8 0 5.880292 -3.317744 -1.146630 89 1 0 8.316897 -1.666422 -1.747514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342728 0.0223531 0.0211376 Leave Link 202 at Sat Mar 29 11:43:13 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 7760.1772866306 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 11:43:13 2014, MaxMem= 1048576000 cpu: 0.7 (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= 706 712 719 727 740 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:43:18 2014, MaxMem= 1048576000 cpu: 42.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:43:18 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000003 -0.000064 -0.000056 Rot= 1.000000 -0.000254 -0.000015 0.000022 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.003481 -0.001613 0.004324 Rot= 1.000000 0.000638 0.000159 -0.000080 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.07D-03 Max alpha theta= 3.110 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 11:43:26 2014, MaxMem= 1048576000 cpu: 58.9 (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= -2856.96861044113 DIIS: error= 6.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96861044113 IErMin= 1 ErrMin= 6.74D-05 ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-06 BMatP= 6.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 18.937 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=1.31D-03 OVMax= 1.96D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.96859330837 Delta-E= 0.000017132761 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96861044113 IErMin= 2 ErrMin= 2.82D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 6.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-02 0.101D+01 Coeff: -0.581D-02 0.101D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=3.04D-05 DE= 1.71D-05 OVMax= 3.25D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96859797810 Delta-E= -0.000004669730 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96859797810 IErMin= 1 ErrMin= 6.72D-05 ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-06 BMatP= 6.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=3.04D-05 DE=-4.67D-06 OVMax= 2.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.96860422980 Delta-E= -0.000006251705 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96860422980 IErMin= 2 ErrMin= 6.60D-06 ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-08 BMatP= 6.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-02 0.992D+00 Coeff: 0.797D-02 0.992D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=9.41D-05 DE=-6.25D-06 OVMax= 1.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.54D-07 CP: 1.00D+00 1.01D+00 E= -2856.96860402428 Delta-E= 0.000000205522 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96860422980 IErMin= 2 ErrMin= 6.60D-06 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 9.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.671D+00 0.338D+00 Coeff: -0.849D-02 0.671D+00 0.338D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.22D-07 MaxDP=6.99D-05 DE= 2.06D-07 OVMax= 9.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.01D+00 3.88D-01 E= -2856.96860430261 Delta-E= -0.000000278329 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96860430261 IErMin= 4 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 9.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-02 0.364D+00 0.198D+00 0.443D+00 Coeff: -0.516D-02 0.364D+00 0.198D+00 0.443D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.31D-08 MaxDP=8.13D-06 DE=-2.78D-07 OVMax= 1.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.41D-08 CP: 1.00D+00 1.02D+00 4.01D-01 7.43D-01 E= -2856.96860430667 Delta-E= -0.000000004060 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96860430667 IErMin= 5 ErrMin= 4.30D-07 ErrMax= 4.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 5.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-03 0.549D-01 0.360D-01 0.251D+00 0.659D+00 Coeff: -0.944D-03 0.549D-01 0.360D-01 0.251D+00 0.659D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=2.11D-06 DE=-4.06D-09 OVMax= 3.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.02D+00 4.04D-01 7.98D-01 8.02D-01 E= -2856.96860430698 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96860430698 IErMin= 6 ErrMin= 9.85D-08 ErrMax= 9.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.987D-04 0.357D-03 0.303D-02 0.893D-01 0.312D+00 0.595D+00 Coeff: -0.987D-04 0.357D-03 0.303D-02 0.893D-01 0.312D+00 0.595D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=6.25D-07 DE=-3.13D-10 OVMax= 1.00D-06 SCF Done: E(RB3LYP) = -2856.96860431 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0087 KE= 2.832462815146D+03 PE=-2.221260950909D+04 EE= 8.763000803010D+03 Leave Link 502 at Sat Mar 29 11:48:13 2014, MaxMem= 1048576000 cpu: 2292.7 (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 11:48:14 2014, MaxMem= 1048576000 cpu: 6.2 (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 11:48:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:50:09 2014, MaxMem= 1048576000 cpu: 918.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.08629598D+00 1.94375991D-01-2.90695439D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005633 0.000055129 0.000021631 2 6 -0.000015921 -0.000242857 0.000067128 3 6 0.000178508 0.000070695 0.000133192 4 6 -0.000106397 -0.000155029 -0.000174847 5 6 0.000092989 0.000118646 0.000055691 6 1 -0.000041737 0.000003878 -0.000057659 7 1 0.000007472 0.000012699 0.000010661 8 1 0.000000157 -0.000009233 -0.000005812 9 1 -0.000018560 -0.000072299 0.000089049 10 8 0.000099092 0.000102174 -0.000122202 11 8 0.000099701 0.000548286 0.000036729 12 8 -0.000179094 -0.000053465 -0.000120356 13 1 0.000122437 -0.000115953 0.000104517 14 8 0.000083039 0.000030425 0.000122386 15 1 0.000005909 0.000064066 -0.000003035 16 6 -0.000196090 -0.000176535 -0.000148540 17 8 0.000044913 0.000113378 0.000137976 18 8 0.000120210 -0.000107586 0.000006355 19 6 0.000074817 0.000036457 0.000036024 20 1 -0.000032964 0.000057785 0.000048125 21 1 -0.000069063 0.000042341 -0.000030990 22 1 -0.000030228 -0.000027890 -0.000026625 23 6 0.000184743 -0.000229565 0.000088290 24 6 0.000312929 0.000060766 0.000284280 25 6 -0.000089992 0.000110780 -0.000205319 26 6 -0.000008571 0.000173220 -0.000301311 27 6 -0.000350998 -0.000600403 -0.000002906 28 1 0.000005386 -0.000022453 -0.000115216 29 1 0.000149678 -0.000138632 0.000030771 30 1 0.000082997 0.000128544 -0.000142192 31 1 0.000022288 0.000023013 0.000009298 32 1 -0.000096033 0.000060744 -0.000016407 33 8 -0.000082187 -0.000117864 0.000003246 34 8 -0.000209427 -0.000063279 0.000055736 35 8 0.000661811 -0.000175139 -0.000022851 36 1 -0.000377890 0.000172825 0.000116440 37 8 -0.000259293 -0.000053993 0.000155140 38 1 0.000180063 0.000078979 -0.000020961 39 6 0.000155069 0.000097679 -0.000365010 40 8 -0.000157533 0.000022340 0.000234550 41 8 0.000020741 -0.000092882 0.000074352 42 6 0.000013875 0.000062718 0.000023085 43 1 -0.000001998 -0.000021592 -0.000001063 44 1 0.000016955 0.000014666 -0.000003919 45 1 -0.000016553 -0.000022446 -0.000012309 46 6 0.000027956 0.000066559 -0.000179649 47 6 -0.000303502 0.000145840 -0.000079098 48 6 -0.000014150 -0.000055870 0.000211186 49 6 -0.000625628 -0.000631349 0.000208878 50 6 0.000166647 0.000481145 0.000103131 51 1 -0.000016099 -0.000079924 0.000105799 52 1 0.000009770 0.000014306 0.000064399 53 1 0.000016462 0.000155435 -0.000054365 54 1 0.000046272 0.000086709 -0.000077404 55 1 0.000007876 0.000004327 0.000010551 56 8 0.000068712 -0.000341073 -0.000010381 57 8 0.000099314 -0.000160767 -0.000054085 58 8 -0.000028733 0.000022489 -0.000100168 59 1 0.000080158 -0.000008373 -0.000057888 60 8 0.001008749 0.000108815 -0.000023648 61 1 -0.000695169 0.000124552 -0.000139058 62 6 -0.000864661 -0.000015503 0.000250604 63 8 0.000276050 0.000126141 -0.000068057 64 8 0.000356266 0.000060850 -0.000061315 65 6 0.000007950 -0.000062834 -0.000039197 66 1 -0.000007954 0.000024735 -0.000001317 67 1 -0.000012081 0.000010032 -0.000008896 68 1 0.000011363 0.000014987 -0.000009355 69 6 0.000069980 -0.000141646 0.000113732 70 6 -0.000117699 -0.000012847 0.000059716 71 6 -0.000072000 0.000047532 -0.000076366 72 6 -0.000069242 0.000032137 -0.000001693 73 6 0.000017788 0.000004284 -0.000021573 74 1 -0.000004642 0.000023590 0.000046125 75 1 0.000051053 0.000033716 0.000006637 76 1 -0.000018716 0.000023507 0.000022361 77 1 -0.000000337 -0.000028011 -0.000048979 78 1 0.000027589 0.000026267 0.000045758 79 8 0.000026257 -0.000033667 -0.000178231 80 8 -0.000045617 -0.000028344 -0.000009558 81 1 0.000054346 -0.000022463 0.000020215 82 8 0.000058440 -0.000038475 0.000030691 83 1 -0.000033762 0.000006623 -0.000076527 84 8 -0.000022732 -0.000059690 0.000098127 85 1 0.000133431 0.000074602 -0.000125908 86 6 -0.000210864 0.000343441 -0.000293763 87 8 -0.000055112 -0.000031240 0.000181189 88 8 0.000098531 -0.000037515 0.000143086 89 1 0.000108120 -0.000036172 0.000029174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008749 RMS 0.000170243 Leave Link 716 at Sat Mar 29 11:50:09 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527841 RMS 0.000104241 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 = .10424D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 33 32 35 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 ITU= 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- -0.00248 0.00010 0.00210 0.00328 0.00346 Eigenvalues --- 0.00385 0.00445 0.00540 0.00570 0.00627 Eigenvalues --- 0.00649 0.00728 0.00879 0.01010 0.01044 Eigenvalues --- 0.01122 0.01269 0.01288 0.01327 0.01359 Eigenvalues --- 0.01376 0.01417 0.01437 0.01487 0.01520 Eigenvalues --- 0.01535 0.01564 0.01588 0.01688 0.01695 Eigenvalues --- 0.01877 0.02049 0.02097 0.02160 0.02209 Eigenvalues --- 0.02301 0.02396 0.02477 0.02859 0.02959 Eigenvalues --- 0.03086 0.03373 0.03536 0.03724 0.03776 Eigenvalues --- 0.03812 0.04292 0.04333 0.04479 0.04506 Eigenvalues --- 0.04603 0.04635 0.04720 0.04747 0.04775 Eigenvalues --- 0.04843 0.04883 0.04908 0.04959 0.05046 Eigenvalues --- 0.05080 0.05141 0.05195 0.05299 0.05373 Eigenvalues --- 0.05446 0.05538 0.05656 0.05721 0.05861 Eigenvalues --- 0.05889 0.05980 0.06033 0.06179 0.06242 Eigenvalues --- 0.06502 0.06515 0.06572 0.06708 0.06770 Eigenvalues --- 0.06878 0.06939 0.06954 0.07067 0.07153 Eigenvalues --- 0.07323 0.07405 0.07457 0.07703 0.07945 Eigenvalues --- 0.08363 0.08675 0.08768 0.09163 0.09269 Eigenvalues --- 0.09617 0.09780 0.10058 0.10236 0.10244 Eigenvalues --- 0.10369 0.10691 0.10692 0.10728 0.11368 Eigenvalues --- 0.11500 0.11665 0.12338 0.12516 0.13246 Eigenvalues --- 0.13296 0.14458 0.15427 0.15673 0.15733 Eigenvalues --- 0.15871 0.15932 0.15959 0.15988 0.15999 Eigenvalues --- 0.15999 0.16002 0.16002 0.16014 0.16020 Eigenvalues --- 0.16037 0.16067 0.16083 0.16135 0.16228 Eigenvalues --- 0.16251 0.16349 0.16369 0.16566 0.16922 Eigenvalues --- 0.17074 0.17319 0.17606 0.17821 0.18626 Eigenvalues --- 0.19158 0.19359 0.19547 0.19935 0.20241 Eigenvalues --- 0.20392 0.20615 0.21069 0.21743 0.21782 Eigenvalues --- 0.22532 0.23490 0.23893 0.24166 0.24274 Eigenvalues --- 0.24920 0.24973 0.25018 0.25065 0.25078 Eigenvalues --- 0.25087 0.25214 0.25465 0.25621 0.26055 Eigenvalues --- 0.26279 0.26694 0.26795 0.27288 0.27341 Eigenvalues --- 0.27431 0.27485 0.27761 0.27873 0.28113 Eigenvalues --- 0.28381 0.28591 0.28847 0.29931 0.30346 Eigenvalues --- 0.30406 0.30432 0.30456 0.30524 0.30603 Eigenvalues --- 0.30618 0.30654 0.30712 0.30767 0.30797 Eigenvalues --- 0.30822 0.30873 0.30926 0.31089 0.31146 Eigenvalues --- 0.31168 0.31228 0.31469 0.31596 0.31658 Eigenvalues --- 0.31770 0.31791 0.31841 0.31922 0.31935 Eigenvalues --- 0.31941 0.31950 0.32088 0.32809 0.32999 Eigenvalues --- 0.33539 0.33943 0.34924 0.36771 0.37206 Eigenvalues --- 0.38324 0.39065 0.39959 0.40259 0.40550 Eigenvalues --- 0.40757 0.40896 0.41033 0.41085 0.41437 Eigenvalues --- 0.41700 0.42145 0.42440 0.42668 0.42933 Eigenvalues --- 0.43261 0.43777 0.43914 0.44126 0.44523 Eigenvalues --- 0.45693 0.46692 0.47309 0.49470 0.50128 Eigenvalues --- 0.51101 0.51808 0.52354 0.52659 0.53094 Eigenvalues --- 0.53316 0.53430 0.53468 0.53494 0.53773 Eigenvalues --- 0.54024 0.54121 0.54454 0.54740 0.57502 Eigenvalues --- 0.61709 0.77224 0.87754 0.90001 0.90241 Eigenvalues --- 0.90318 Eigenvalue 1 is -2.48D-03 should be greater than 0.000000 Eigenvector: D175 D176 D174 D97 D99 1 -0.48141 -0.47012 -0.46561 -0.19075 -0.18851 D98 D109 D110 D111 D25 1 -0.18703 0.11690 0.11626 0.11310 -0.08907 Use linear search instead of GDIIS. RFO step: Lambda=-2.72477452D-03 EMin=-2.48243693D-03 I= 1 Eig= -2.48D-03 Dot1= -4.82D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.82D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.15D-06. Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.04306220 RMS(Int)= 0.00695176 Iteration 2 RMS(Cart)= 0.00714857 RMS(Int)= 0.00031617 Iteration 3 RMS(Cart)= 0.00032309 RMS(Int)= 0.00002527 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00002527 ITry= 1 IFail=0 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53452 0.00000 0.00000 -0.00093 -0.00093 2.53359 R2 2.58114 0.00007 0.00000 0.00027 0.00026 2.58141 R3 2.84879 0.00004 0.00000 0.00148 0.00148 2.85027 R4 2.90661 -0.00015 0.00000 -0.00329 -0.00329 2.90332 R5 2.07319 0.00001 0.00000 -0.00059 -0.00059 2.07260 R6 2.69268 -0.00012 0.00000 0.00022 0.00022 2.69289 R7 2.67574 -0.00011 0.00000 -0.00176 -0.00176 2.67399 R8 2.89957 -0.00005 0.00000 0.00239 0.00240 2.90196 R9 2.07786 0.00005 0.00000 -0.00007 -0.00007 2.07780 R10 2.66476 -0.00016 0.00000 -0.00013 -0.00013 2.66463 R11 2.83890 0.00000 0.00000 0.00091 0.00092 2.83982 R12 2.07595 0.00001 0.00000 -0.00005 -0.00005 2.07590 R13 2.71745 -0.00017 0.00000 -0.00418 -0.00418 2.71327 R14 2.04952 0.00000 0.00000 -0.00009 -0.00009 2.04944 R15 2.71811 -0.00033 0.00000 -0.00275 -0.00275 2.71536 R16 1.85010 0.00003 0.00000 0.00040 0.00040 1.85049 R17 1.83325 -0.00003 0.00000 -0.00004 -0.00004 1.83321 R18 2.54580 -0.00013 0.00000 -0.00031 -0.00031 2.54549 R19 2.28772 -0.00012 0.00000 -0.00106 -0.00106 2.28667 R20 2.72531 -0.00010 0.00000 0.00172 0.00172 2.72703 R21 2.06344 -0.00003 0.00000 -0.00111 -0.00111 2.06233 R22 2.06726 0.00006 0.00000 0.00062 0.00062 2.06788 R23 2.05931 -0.00003 0.00000 -0.00125 -0.00125 2.05806 R24 2.90694 0.00012 0.00000 -0.00368 -0.00368 2.90326 R25 2.06738 -0.00010 0.00000 -0.00235 -0.00235 2.06503 R26 2.70160 -0.00016 0.00000 0.00477 0.00477 2.70637 R27 2.87539 -0.00006 0.00000 -0.00122 -0.00122 2.87417 R28 2.92714 -0.00037 0.00000 -0.00107 -0.00107 2.92607 R29 2.06713 0.00003 0.00000 -0.00094 -0.00094 2.06620 R30 2.66222 0.00012 0.00000 0.00354 0.00355 2.66576 R31 2.68521 -0.00053 0.00000 -0.00129 -0.00129 2.68392 R32 2.89657 0.00009 0.00000 -0.00180 -0.00181 2.89477 R33 2.07671 -0.00011 0.00000 -0.00187 -0.00187 2.07484 R34 2.68354 0.00014 0.00000 0.00253 0.00253 2.68607 R35 2.95761 0.00044 0.00000 0.00670 0.00670 2.96430 R36 2.06555 -0.00008 0.00000 -0.00155 -0.00155 2.06400 R37 2.70736 -0.00009 0.00000 -0.00407 -0.00407 2.70329 R38 2.05487 -0.00001 0.00000 -0.00182 -0.00182 2.05305 R39 2.70633 -0.00037 0.00000 0.00459 0.00459 2.71092 R40 1.83632 -0.00037 0.00000 -0.00425 -0.00425 1.83207 R41 1.84244 -0.00007 0.00000 -0.00028 -0.00028 1.84216 R42 2.52887 -0.00027 0.00000 -0.00259 -0.00259 2.52627 R43 2.29297 0.00008 0.00000 -0.00062 -0.00062 2.29234 R44 2.72109 -0.00004 0.00000 -0.00134 -0.00134 2.71975 R45 2.05947 0.00001 0.00000 -0.00056 -0.00056 2.05891 R46 2.06505 -0.00001 0.00000 -0.00064 -0.00064 2.06440 R47 2.06507 0.00002 0.00000 -0.00027 -0.00027 2.06480 R48 2.90589 -0.00021 0.00000 -0.00342 -0.00341 2.90249 R49 2.07350 -0.00008 0.00000 -0.00108 -0.00108 2.07242 R50 2.70764 0.00008 0.00000 0.00041 0.00036 2.70800 R51 2.87421 0.00017 0.00000 0.00013 0.00013 2.87433 R52 2.93499 -0.00019 0.00000 -0.00670 -0.00668 2.92831 R53 2.06505 0.00001 0.00000 -0.00049 -0.00049 2.06456 R54 2.70244 -0.00016 0.00000 -0.00713 -0.00713 2.69531 R55 2.65518 0.00011 0.00000 0.00545 0.00545 2.66063 R56 2.90155 -0.00007 0.00000 -0.00078 -0.00079 2.90076 R57 2.07466 0.00000 0.00000 -0.00045 -0.00045 2.07420 R58 2.67320 0.00017 0.00000 0.00471 0.00471 2.67791 R59 2.95811 0.00028 0.00000 0.01105 0.01108 2.96918 R60 2.06375 -0.00004 0.00000 0.00170 0.00170 2.06544 R61 2.69242 -0.00033 0.00000 -0.01374 -0.01374 2.67868 R62 2.06507 0.00008 0.00000 -0.00220 -0.00220 2.06287 R63 2.70014 -0.00004 0.00000 0.00001 0.00001 2.70015 R64 1.84050 0.00007 0.00000 0.00026 0.00026 1.84076 R65 1.83292 -0.00002 0.00000 0.00243 0.00243 1.83535 R66 2.53939 0.00009 0.00000 0.00045 0.00045 2.53984 R67 2.28784 -0.00008 0.00000 -0.00024 -0.00024 2.28761 R68 2.72683 -0.00002 0.00000 -0.00049 -0.00049 2.72634 R69 2.06455 0.00000 0.00000 -0.00037 -0.00037 2.06418 R70 2.06429 0.00001 0.00000 -0.00042 -0.00042 2.06387 R71 2.05909 0.00000 0.00000 -0.00076 -0.00076 2.05833 R72 2.92595 -0.00011 0.00000 0.00001 0.00000 2.92595 R73 2.07145 0.00001 0.00000 -0.00087 -0.00087 2.07058 R74 2.70354 -0.00008 0.00000 0.00062 0.00062 2.70416 R75 2.92280 -0.00016 0.00000 0.00056 0.00056 2.92335 R76 2.91637 -0.00005 0.00000 -0.00125 -0.00124 2.91513 R77 2.07169 -0.00006 0.00000 -0.00097 -0.00097 2.07073 R78 2.75564 -0.00003 0.00000 -0.00029 -0.00028 2.75535 R79 2.59410 -0.00003 0.00000 0.00015 0.00015 2.59425 R80 2.90759 0.00007 0.00000 0.00137 0.00137 2.90896 R81 2.07627 -0.00003 0.00000 -0.00053 -0.00053 2.07574 R82 2.68981 -0.00003 0.00000 0.00101 0.00101 2.69082 R83 2.90099 0.00009 0.00000 -0.00171 -0.00171 2.89928 R84 2.07154 -0.00001 0.00000 -0.00045 -0.00045 2.07110 R85 2.67344 -0.00009 0.00000 0.00035 0.00035 2.67378 R86 2.07129 -0.00001 0.00000 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0.01115 0.01115 -1.48102 D179 0.62750 -0.00012 0.00000 0.01342 0.01341 0.64092 D180 3.11243 -0.00017 0.00000 -0.00190 -0.00190 3.11053 D181 0.01326 0.00017 0.00000 0.00017 0.00017 0.01344 D182 -1.06918 0.00001 0.00000 0.00383 0.00383 -1.06536 D183 1.03739 0.00001 0.00000 0.00354 0.00354 1.04092 D184 3.12413 0.00001 0.00000 0.00429 0.00429 3.12841 D185 -2.57078 0.00007 0.00000 -0.01009 -0.01009 -2.58087 D186 1.59423 0.00003 0.00000 -0.00840 -0.00840 1.58582 D187 -0.49221 -0.00003 0.00000 -0.00796 -0.00796 -0.50017 D188 1.69246 0.00001 0.00000 -0.01012 -0.01012 1.68234 D189 -0.42573 -0.00003 0.00000 -0.00843 -0.00843 -0.43416 D190 -2.51217 -0.00009 0.00000 -0.00799 -0.00799 -2.52016 D191 -0.51350 0.00011 0.00000 -0.00927 -0.00927 -0.52277 D192 -2.63168 0.00007 0.00000 -0.00758 -0.00758 -2.63926 D193 1.56506 0.00001 0.00000 -0.00714 -0.00714 1.55793 D194 -0.68582 0.00009 0.00000 0.00663 0.00663 -0.67919 D195 -2.73737 0.00004 0.00000 0.00643 0.00643 -2.73093 D196 1.54768 -0.00005 0.00000 0.00679 0.00679 1.55448 D197 2.45797 0.00011 0.00000 -0.03889 -0.03889 2.41908 D198 -0.70921 -0.00002 0.00000 -0.03587 -0.03587 -0.74509 D199 -1.75482 0.00008 0.00000 -0.03804 -0.03804 -1.79285 D200 1.36119 -0.00005 0.00000 -0.03502 -0.03502 1.32617 D201 0.22349 0.00011 0.00000 -0.03856 -0.03856 0.18494 D202 -2.94369 -0.00003 0.00000 -0.03554 -0.03554 -2.97923 D203 1.61041 0.00001 0.00000 -0.00443 -0.00443 1.60599 D204 -0.48501 -0.00001 0.00000 -0.00570 -0.00570 -0.49071 D205 -2.55876 0.00001 0.00000 -0.00454 -0.00454 -2.56330 D206 -0.45344 -0.00003 0.00000 -0.00503 -0.00503 -0.45846 D207 -2.54886 -0.00005 0.00000 -0.00630 -0.00630 -2.55516 D208 1.66058 -0.00003 0.00000 -0.00514 -0.00514 1.65544 D209 -2.55827 0.00002 0.00000 -0.00332 -0.00332 -2.56159 D210 1.62949 0.00000 0.00000 -0.00459 -0.00459 1.62490 D211 -0.44426 0.00002 0.00000 -0.00343 -0.00343 -0.44769 D212 1.17084 -0.00004 0.00000 0.00052 0.00052 1.17136 D213 -0.91777 -0.00003 0.00000 -0.00070 -0.00070 -0.91848 D214 -2.95531 0.00000 0.00000 -0.00086 -0.00086 -2.95617 D215 0.57427 0.00006 0.00000 0.00750 0.00751 0.58177 D216 2.70816 0.00003 0.00000 0.00881 0.00881 2.71697 D217 -1.54092 0.00001 0.00000 0.00853 0.00853 -1.53239 D218 -0.61260 0.00004 0.00000 0.00227 0.00227 -0.61033 D219 1.41946 0.00000 0.00000 0.00215 0.00215 1.42161 D220 -2.85514 -0.00001 0.00000 0.00081 0.00081 -2.85433 D221 1.47593 0.00003 0.00000 0.00346 0.00346 1.47939 D222 -2.77519 0.00000 0.00000 0.00334 0.00334 -2.77185 D223 -0.76661 -0.00001 0.00000 0.00200 0.00200 -0.76461 D224 -2.69563 0.00004 0.00000 0.00295 0.00295 -2.69268 D225 -0.66357 0.00001 0.00000 0.00284 0.00284 -0.66073 D226 1.34501 0.00000 0.00000 0.00150 0.00150 1.34651 D227 -2.94615 -0.00003 0.00000 -0.00003 -0.00003 -2.94618 D228 -0.82049 -0.00005 0.00000 -0.00088 -0.00088 -0.82137 D229 1.28139 -0.00001 0.00000 -0.00012 -0.00012 1.28127 D230 -1.01245 -0.00003 0.00000 0.00466 0.00465 -1.00780 D231 1.07459 -0.00003 0.00000 0.00426 0.00426 1.07884 D232 -3.12612 -0.00004 0.00000 0.00179 0.00178 -3.12434 D233 -3.04196 -0.00002 0.00000 0.00461 0.00461 -3.03735 D234 -0.95493 -0.00002 0.00000 0.00422 0.00422 -0.95071 D235 1.12755 -0.00004 0.00000 0.00174 0.00174 1.12929 D236 1.19937 -0.00006 0.00000 0.00688 0.00688 1.20625 D237 -2.99678 -0.00006 0.00000 0.00649 0.00649 -2.99029 D238 -0.91430 -0.00007 0.00000 0.00401 0.00401 -0.91029 D239 1.10360 -0.00007 0.00000 -0.00089 -0.00089 1.10271 D240 -1.10481 -0.00007 0.00000 -0.00157 -0.00157 -1.10637 D241 3.12361 -0.00009 0.00000 -0.00065 -0.00065 3.12296 D242 -0.01349 0.00002 0.00000 -0.00162 -0.00161 -0.01510 D243 -3.12976 0.00015 0.00000 -0.00459 -0.00459 -3.13435 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.514861 0.001800 NO RMS Displacement 0.046436 0.001200 NO Predicted change in Energy=-9.291067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:50:10 2014, MaxMem= 1048576000 cpu: 4.8 (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 -7.484021 -0.170707 0.954705 2 6 0 -5.957918 -0.003990 -0.858328 3 6 0 -6.699462 1.266549 -1.301354 4 6 0 -8.204011 1.043296 -1.089890 5 6 0 -8.457426 0.437481 0.261803 6 1 0 -6.526199 1.384067 -2.380760 7 1 0 -8.691440 2.025864 -1.150800 8 1 0 -9.434604 0.519251 0.725065 9 1 0 -6.320802 -0.841296 -1.466723 10 8 0 -6.198462 -0.306612 0.513252 11 8 0 -4.559546 0.046947 -1.068614 12 8 0 -6.318125 2.413170 -0.574639 13 1 0 -5.450772 2.699142 -0.927951 14 8 0 -8.640461 0.201154 -2.167771 15 1 0 -9.484998 -0.199111 -1.907717 16 6 0 -7.731668 -0.716468 2.338819 17 8 0 -7.002699 -1.757461 2.785347 18 8 0 -8.555020 -0.203684 3.062263 19 6 0 -6.364111 -2.710182 1.909552 20 1 0 -6.315226 -3.631745 2.492089 21 1 0 -6.964940 -2.886008 1.012037 22 1 0 -5.362268 -2.390573 1.626264 23 6 0 -2.390528 -0.446549 -0.208455 24 6 0 -0.956638 1.360735 -0.737586 25 6 0 -1.829122 2.149035 0.269848 26 6 0 -3.311756 1.906003 -0.028946 27 6 0 -3.668066 0.378821 0.008334 28 1 0 -1.842305 -0.497001 0.735496 29 1 0 -1.616248 3.218546 0.142005 30 1 0 -3.907120 2.429907 0.722065 31 1 0 -4.117926 0.118727 0.962433 32 1 0 -0.760399 1.959067 -1.631440 33 8 0 -1.582482 0.186846 -1.206914 34 8 0 0.273533 1.086630 -0.082829 35 8 0 -1.613439 1.743899 1.615116 36 1 0 -0.656452 1.777981 1.766524 37 8 0 -3.624981 2.479316 -1.301577 38 1 0 -3.678363 1.734700 -1.928462 39 6 0 -2.707667 -1.887684 -0.577006 40 8 0 -2.085577 -2.307970 -1.683135 41 8 0 -3.426385 -2.579003 0.113665 42 6 0 -2.332068 -3.680381 -2.039665 43 1 0 -1.754394 -3.851911 -2.947376 44 1 0 -2.002461 -4.346986 -1.239410 45 1 0 -3.397121 -3.839882 -2.224314 46 6 0 2.639206 1.014573 -0.491242 47 6 0 3.527270 -0.974097 0.436166 48 6 0 2.657727 -1.685255 -0.631258 49 6 0 1.237240 -1.103594 -0.643881 50 6 0 1.269669 0.447356 -0.893377 51 1 0 3.342723 0.811046 -1.307542 52 1 0 2.592216 -2.744004 -0.349250 53 1 0 0.673720 -1.584141 -1.447709 54 1 0 1.085469 0.664180 -1.947272 55 1 0 3.454894 -1.483078 1.400167 56 8 0 3.094516 0.359293 0.699061 57 8 0 4.857849 -0.966581 -0.024071 58 8 0 3.187136 -1.547315 -1.938484 59 1 0 4.052871 -1.993779 -1.934223 60 8 0 0.611198 -1.405697 0.591472 61 1 0 0.432632 -0.554442 1.023624 62 6 0 2.602583 2.525296 -0.318288 63 8 0 3.302046 2.947796 0.748790 64 8 0 2.035767 3.254462 -1.100890 65 6 0 3.332871 4.378068 0.935350 66 1 0 3.799913 4.863254 0.075339 67 1 0 2.319661 4.766536 1.059013 68 1 0 3.920995 4.538809 1.837946 69 6 0 7.137133 -1.750985 0.203285 70 6 0 7.508290 0.524304 -0.525507 71 6 0 6.755095 1.155664 0.663507 72 6 0 6.286406 0.085304 1.665645 73 6 0 5.887916 -1.204776 0.937105 74 1 0 7.655157 -2.437649 0.882045 75 1 0 5.879177 1.692293 0.274457 76 1 0 7.146314 -0.155001 2.301236 77 1 0 5.540667 -1.948862 1.662637 78 1 0 6.811472 0.310621 -1.343749 79 8 0 8.101311 -0.738837 -0.102694 80 8 0 8.510852 1.324364 -1.014790 81 1 0 8.875599 1.811575 -0.251948 82 8 0 7.645158 2.071486 1.293276 83 1 0 7.239306 2.330585 2.136365 84 8 0 5.295938 0.595600 2.537726 85 1 0 4.513267 0.839210 2.001269 86 6 0 6.792484 -2.559956 -1.069469 87 8 0 7.610916 -2.302085 -2.097121 88 8 0 5.891682 -3.364824 -1.131884 89 1 0 8.249615 -1.623136 -1.783089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342854 0.0224106 0.0211976 Leave Link 202 at Sat Mar 29 11:50:10 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 7765.3994431265 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 11:50:10 2014, MaxMem= 1048576000 cpu: 0.7 (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= 706 712 719 727 740 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:50:16 2014, MaxMem= 1048576000 cpu: 42.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:50:16 2014, MaxMem= 1048576000 cpu: 2.1 (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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.001270 -0.001638 -0.001166 Rot= 1.000000 -0.000245 0.000106 0.000225 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= -2856.86051893851 Leave Link 401 at Sat Mar 29 11:50:23 2014, MaxMem= 1048576000 cpu: 52.6 (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= -2856.94627271680 DIIS: error= 2.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94627271680 IErMin= 1 ErrMin= 2.04D-03 ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 GapD= 1.347 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.59D-04 MaxDP=4.50D-02 OVMax= 2.80D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.59D-04 CP: 1.00D+00 E= -2856.96816992828 Delta-E= -0.021897211478 Rises=F Damp=F DIIS: error= 5.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96816992828 IErMin= 2 ErrMin= 5.69D-04 ErrMax= 5.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.69D-03 Coeff-Com: -0.446D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.443D-02 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.89D-05 MaxDP=8.66D-03 DE=-2.19D-02 OVMax= 6.50D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.85D-05 CP: 1.00D+00 1.03D+00 E= -2856.96800269440 Delta-E= 0.000167233884 Rises=F Damp=F DIIS: error= 8.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96816992828 IErMin= 2 ErrMin= 5.69D-04 ErrMax= 8.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-04 BMatP= 5.18D-04 IDIUse=3 WtCom= 2.56D-01 WtEn= 7.44D-01 Coeff-Com: -0.429D-01 0.611D+00 0.432D+00 Coeff-En: 0.000D+00 0.572D+00 0.428D+00 Coeff: -0.110D-01 0.582D+00 0.429D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=5.71D-03 DE= 1.67D-04 OVMax= 3.43D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.71D-05 CP: 1.00D+00 1.06D+00 5.08D-01 E= -2856.96871157705 Delta-E= -0.000708882648 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96871157705 IErMin= 4 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 5.18D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.204D-01 0.217D+00 0.219D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.204D-01 0.216D+00 0.219D+00 0.585D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=7.81D-04 DE=-7.09D-04 OVMax= 1.35D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96875694973 Delta-E= -0.000045372686 Rises=F Damp=F DIIS: error= 9.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96875694973 IErMin= 1 ErrMin= 9.05D-05 ErrMax= 9.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=7.81D-04 DE=-4.54D-05 OVMax= 1.88D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.96874404228 Delta-E= 0.000012907449 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96875694973 IErMin= 1 ErrMin= 9.05D-05 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 1.35D-05 IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01 Coeff-Com: 0.625D+00 0.375D+00 Coeff-En: 0.682D+00 0.318D+00 Coeff: 0.659D+00 0.341D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=9.28D-04 DE= 1.29D-05 OVMax= 1.47D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.60D-06 CP: 1.00D+00 9.25D-01 E= -2856.96876801917 Delta-E= -0.000023976887 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96876801917 IErMin= 3 ErrMin= 3.03D-05 ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-07 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-01 0.117D+00 0.834D+00 Coeff: 0.493D-01 0.117D+00 0.834D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.65D-04 DE=-2.40D-05 OVMax= 2.38D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 9.39D-01 9.13D-01 E= -2856.96876823579 Delta-E= -0.000000216620 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96876823579 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 5.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-02 0.514D-01 0.515D+00 0.438D+00 Coeff: -0.446D-02 0.514D-01 0.515D+00 0.438D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=5.87D-05 DE=-2.17D-07 OVMax= 7.39D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 9.41D-01 9.18D-01 4.62D-01 E= -2856.96876847640 Delta-E= -0.000000240609 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96876847640 IErMin= 5 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 3.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.287D-01 0.292D+00 0.263D+00 0.419D+00 Coeff: -0.357D-02 0.287D-01 0.292D+00 0.263D+00 0.419D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.09D-05 DE=-2.41D-07 OVMax= 2.87D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.07D-08 CP: 1.00D+00 9.41D-01 9.19D-01 4.62D-01 6.45D-01 E= -2856.96876848190 Delta-E= -0.000000005501 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96876848190 IErMin= 6 ErrMin= 4.67D-07 ErrMax= 4.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 6.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.719D-02 0.734D-01 0.699D-01 0.210D+00 0.640D+00 Coeff: -0.110D-02 0.719D-02 0.734D-01 0.699D-01 0.210D+00 0.640D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=2.89D-06 DE=-5.50D-09 OVMax= 6.99D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 9.41D-01 9.19D-01 4.63D-01 7.04D-01 CP: 8.67D-01 E= -2856.96876848205 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96876848205 IErMin= 7 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-11 BMatP= 3.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.580D-04 0.453D-03 0.281D-02 0.672D-01 0.392D+00 Coeff-Com: 0.538D+00 Coeff: -0.141D-03 0.580D-04 0.453D-03 0.281D-02 0.672D-01 0.392D+00 Coeff: 0.538D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.15D-06 DE=-1.46D-10 OVMax= 2.19D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.78D-09 CP: 1.00D+00 9.41D-01 9.19D-01 4.65D-01 7.18D-01 CP: 9.10D-01 6.97D-01 E= -2856.96876848237 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 6.46D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96876848237 IErMin= 8 ErrMin= 6.46D-08 ErrMax= 6.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-12 BMatP= 8.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-04-0.922D-03-0.941D-02-0.777D-02 0.784D-02 0.122D+00 Coeff-Com: 0.287D+00 0.601D+00 Coeff: 0.686D-04-0.922D-03-0.941D-02-0.777D-02 0.784D-02 0.122D+00 Coeff: 0.287D+00 0.601D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=4.06D-07 DE=-3.20D-10 OVMax= 7.55D-07 SCF Done: E(RB3LYP) = -2856.96876848 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0086 KE= 2.832505582216D+03 PE=-2.222300202429D+04 EE= 8.768128230468D+03 Leave Link 502 at Sat Mar 29 11:56:50 2014, MaxMem= 1048576000 cpu: 3091.5 (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 11:56:51 2014, MaxMem= 1048576000 cpu: 6.1 (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 11:56:51 2014, MaxMem= 1048576000 cpu: 0.2 (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 11:58:47 2014, MaxMem= 1048576000 cpu: 921.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.90281165D+00 3.43625060D-01-3.03960811D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351337 -0.000342642 0.000486100 2 6 -0.000744963 -0.000180926 0.000853829 3 6 -0.000515873 0.000350894 -0.000498773 4 6 0.001009046 0.001165547 0.000774166 5 6 -0.000518910 -0.000162232 -0.000428427 6 1 0.000071237 0.000048731 -0.000157076 7 1 -0.000105221 0.000115019 -0.000030782 8 1 -0.000122103 -0.000131490 -0.000071852 9 1 0.000013123 -0.000220336 -0.000167802 10 8 -0.000603668 -0.000894512 -0.000313634 11 8 0.000874879 -0.000160787 0.000805772 12 8 0.000118455 -0.000317894 -0.000126167 13 1 0.000064617 -0.000138814 0.000263175 14 8 -0.000144804 -0.000701003 -0.000196607 15 1 -0.000002825 0.000052344 -0.000001295 16 6 0.001485489 0.001345003 0.000021033 17 8 0.000038310 -0.000450835 -0.000535690 18 8 -0.001203491 -0.000162124 0.000354646 19 6 -0.000839782 0.000110793 0.000290422 20 1 0.000101423 -0.000379029 0.000041352 21 1 0.000204062 0.000286241 -0.000201684 22 1 0.000131814 0.000235708 -0.000034682 23 6 0.000078682 -0.000234525 -0.001217029 24 6 -0.001165046 -0.000283155 -0.000411726 25 6 0.000616399 -0.000090301 0.000338181 26 6 -0.000979934 -0.001676097 0.000182363 27 6 0.000495722 0.001323248 -0.001051936 28 1 -0.000507415 0.000051909 0.000483173 29 1 0.000213986 0.000325245 0.000340039 30 1 -0.000266078 0.000664145 -0.000137162 31 1 0.000276318 -0.000235341 0.000342059 32 1 0.000222899 -0.000078884 -0.000312262 33 8 -0.000119208 0.000262096 0.000912394 34 8 0.000243464 0.000316224 0.000447289 35 8 -0.000829536 0.000419076 -0.000447311 36 1 0.001350526 0.000141347 0.000163129 37 8 0.000237766 0.000071654 -0.000521390 38 1 -0.000426211 0.000376147 0.000101958 39 6 0.001660364 0.000216929 -0.000162692 40 8 -0.000466932 0.000217587 -0.000398937 41 8 -0.000784970 -0.000427739 -0.000021590 42 6 -0.000041322 -0.000457994 -0.000158487 43 1 0.000120454 0.000044751 -0.000168446 44 1 0.000068751 -0.000052818 0.000204055 45 1 -0.000166589 0.000025703 0.000035946 46 6 0.001011649 -0.000887352 0.001169924 47 6 0.000026897 0.000579889 0.000668847 48 6 -0.000755367 -0.000867791 -0.001489458 49 6 0.001033730 0.002987075 -0.001836171 50 6 0.000860535 -0.001500213 -0.000191427 51 1 0.000030343 -0.000364563 -0.000767503 52 1 -0.000081555 -0.000296721 0.000246055 53 1 -0.000646959 0.000391447 -0.000314737 54 1 -0.000363614 0.000533285 -0.000288646 55 1 -0.000243651 0.000021655 0.000078187 56 8 -0.000810510 0.001078440 -0.000734340 57 8 0.000507822 -0.001291816 -0.000433682 58 8 0.000041656 -0.000137659 0.000888807 59 1 -0.000152961 0.000332965 -0.000186840 60 8 0.001754416 -0.002430033 0.002869825 61 1 -0.000979547 -0.000145196 0.000123021 62 6 -0.000428681 -0.000205232 0.001082158 63 8 0.000005300 0.000248683 -0.000251515 64 8 -0.000014555 0.000350513 -0.000428558 65 6 0.000143371 -0.000051365 -0.000289373 66 1 0.000079609 0.000056584 -0.000125537 67 1 -0.000226360 -0.000017808 0.000059140 68 1 0.000114198 0.000031391 0.000238465 69 6 0.000270146 -0.000398733 -0.000003123 70 6 0.000126206 0.000259755 0.000601186 71 6 -0.000237047 0.000109529 0.000314307 72 6 0.000147062 0.000377938 0.000361902 73 6 -0.000051299 0.000018826 -0.000284125 74 1 -0.000006207 -0.000129678 0.000222115 75 1 -0.000037359 -0.000057908 -0.000027428 76 1 0.000243187 0.000028590 0.000012415 77 1 -0.000294728 -0.000102800 0.000069066 78 1 -0.000215191 0.000194596 -0.000131849 79 8 -0.000319762 0.000236843 -0.000422792 80 8 0.000029673 0.000087262 -0.000110153 81 1 0.000056185 0.000032631 -0.000109125 82 8 -0.000043294 -0.000177172 0.000069470 83 1 0.000024714 0.000017527 -0.000020825 84 8 -0.000463955 0.000187006 -0.000352817 85 1 0.000463259 0.000143030 -0.000114479 86 6 -0.000228432 0.001069666 -0.000010741 87 8 -0.000033884 0.000113340 -0.000586379 88 8 -0.000603573 0.000032324 0.000539161 89 1 0.000774286 -0.000845613 0.000229935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987075 RMS 0.000600642 Leave Link 716 at Sat Mar 29 11:58:47 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814547 RMS 0.000505712 Search for a local minimum. Step number 41 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50571D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 33 35 38 39 40 34 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 ITU= 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00205 0.00244 0.00333 0.00350 Eigenvalues --- 0.00441 0.00494 0.00546 0.00617 0.00644 Eigenvalues --- 0.00677 0.00732 0.00957 0.01014 0.01106 Eigenvalues --- 0.01127 0.01269 0.01289 0.01329 0.01357 Eigenvalues --- 0.01377 0.01421 0.01444 0.01495 0.01517 Eigenvalues --- 0.01562 0.01574 0.01632 0.01686 0.01808 Eigenvalues --- 0.01886 0.02082 0.02099 0.02163 0.02215 Eigenvalues --- 0.02348 0.02423 0.02495 0.02896 0.03043 Eigenvalues --- 0.03230 0.03395 0.03617 0.03747 0.03812 Eigenvalues --- 0.03851 0.04332 0.04344 0.04499 0.04559 Eigenvalues --- 0.04656 0.04687 0.04720 0.04746 0.04808 Eigenvalues --- 0.04862 0.04895 0.04962 0.04997 0.05048 Eigenvalues --- 0.05084 0.05164 0.05210 0.05303 0.05431 Eigenvalues --- 0.05471 0.05580 0.05689 0.05887 0.05899 Eigenvalues --- 0.05968 0.05993 0.06149 0.06215 0.06346 Eigenvalues --- 0.06515 0.06585 0.06650 0.06723 0.06802 Eigenvalues --- 0.06944 0.06971 0.06992 0.07108 0.07195 Eigenvalues --- 0.07317 0.07391 0.07507 0.07821 0.08200 Eigenvalues --- 0.08632 0.08755 0.08946 0.09247 0.09414 Eigenvalues --- 0.09658 0.09853 0.10062 0.10231 0.10238 Eigenvalues --- 0.10398 0.10686 0.10688 0.10772 0.11506 Eigenvalues --- 0.11519 0.11710 0.12345 0.12639 0.13276 Eigenvalues --- 0.13328 0.14909 0.15549 0.15685 0.15812 Eigenvalues --- 0.15932 0.15960 0.15985 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16012 0.16019 0.16029 Eigenvalues --- 0.16039 0.16076 0.16119 0.16160 0.16237 Eigenvalues --- 0.16261 0.16356 0.16536 0.16915 0.17204 Eigenvalues --- 0.17251 0.17565 0.17665 0.17940 0.19096 Eigenvalues --- 0.19329 0.19422 0.19593 0.19952 0.20342 Eigenvalues --- 0.20521 0.21063 0.21603 0.21824 0.22587 Eigenvalues --- 0.23159 0.23602 0.23940 0.24297 0.24497 Eigenvalues --- 0.24933 0.24993 0.25019 0.25034 0.25085 Eigenvalues --- 0.25165 0.25342 0.25489 0.25947 0.26142 Eigenvalues --- 0.26444 0.26797 0.26995 0.27346 0.27361 Eigenvalues --- 0.27467 0.27617 0.27890 0.28058 0.28377 Eigenvalues --- 0.28534 0.28878 0.29359 0.30036 0.30359 Eigenvalues --- 0.30409 0.30437 0.30467 0.30593 0.30619 Eigenvalues --- 0.30639 0.30697 0.30758 0.30802 0.30811 Eigenvalues --- 0.30873 0.30917 0.31052 0.31129 0.31164 Eigenvalues --- 0.31219 0.31329 0.31576 0.31644 0.31705 Eigenvalues --- 0.31790 0.31814 0.31906 0.31934 0.31939 Eigenvalues --- 0.31949 0.32054 0.32702 0.32950 0.33542 Eigenvalues --- 0.33994 0.34762 0.36051 0.37052 0.37530 Eigenvalues --- 0.38812 0.39108 0.40211 0.40237 0.40615 Eigenvalues --- 0.40748 0.40960 0.41089 0.41141 0.41495 Eigenvalues --- 0.41969 0.42387 0.42649 0.42892 0.42939 Eigenvalues --- 0.43540 0.43797 0.43995 0.44298 0.44534 Eigenvalues --- 0.46539 0.47286 0.49277 0.50130 0.51004 Eigenvalues --- 0.51807 0.52349 0.52636 0.53066 0.53298 Eigenvalues --- 0.53343 0.53431 0.53495 0.53685 0.54029 Eigenvalues --- 0.54117 0.54453 0.54640 0.57183 0.60745 Eigenvalues --- 0.73324 0.87412 0.89858 0.90068 0.90296 Eigenvalues --- 1.62252 RFO step: Lambda=-7.57838545D-04 EMin= 6.89146153D-05 Quartic linear search produced a step of -0.27565. Iteration 1 RMS(Cart)= 0.17450419 RMS(Int)= 0.00533607 Iteration 2 RMS(Cart)= 0.01059039 RMS(Int)= 0.00016541 Iteration 3 RMS(Cart)= 0.00013505 RMS(Int)= 0.00011170 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011170 ITry= 1 IFail=0 DXMaxC= 8.52D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53359 0.00038 0.00026 -0.00063 -0.00038 2.53321 R2 2.58141 0.00037 -0.00007 -0.00105 -0.00113 2.58027 R3 2.85027 -0.00041 -0.00041 0.00365 0.00324 2.85351 R4 2.90332 0.00021 0.00091 -0.00125 -0.00034 2.90298 R5 2.07260 0.00026 0.00016 0.00040 0.00056 2.07316 R6 2.69289 0.00021 -0.00006 0.00026 0.00019 2.69308 R7 2.67399 0.00126 0.00048 -0.00279 -0.00231 2.67168 R8 2.90196 -0.00062 -0.00066 0.00442 0.00377 2.90573 R9 2.07780 0.00017 0.00002 0.00052 0.00053 2.07833 R10 2.66463 -0.00025 0.00004 0.00172 0.00175 2.66638 R11 2.83982 -0.00025 -0.00025 0.00027 0.00002 2.83984 R12 2.07590 0.00015 0.00001 0.00035 0.00037 2.07626 R13 2.71327 0.00057 0.00115 -0.00149 -0.00034 2.71293 R14 2.04944 0.00007 0.00002 0.00040 0.00042 2.04986 R15 2.71536 -0.00049 0.00076 0.00203 0.00279 2.71815 R16 1.85049 -0.00008 -0.00011 -0.00064 -0.00075 1.84974 R17 1.83321 -0.00002 0.00001 -0.00023 -0.00022 1.83299 R18 2.54549 -0.00019 0.00009 -0.00115 -0.00106 2.54443 R19 2.28667 0.00096 0.00029 -0.00034 -0.00005 2.28662 R20 2.72703 -0.00040 -0.00047 0.00108 0.00060 2.72764 R21 2.06233 0.00035 0.00030 -0.00052 -0.00021 2.06212 R22 2.06788 0.00001 -0.00017 0.00117 0.00100 2.06888 R23 2.05806 0.00020 0.00035 0.00069 0.00103 2.05909 R24 2.90326 0.00037 0.00101 -0.00340 -0.00239 2.90087 R25 2.06503 0.00016 0.00065 0.00012 0.00077 2.06580 R26 2.70637 -0.00058 -0.00131 0.00588 0.00457 2.71094 R27 2.87417 0.00049 0.00034 0.00086 0.00119 2.87536 R28 2.92607 -0.00009 0.00030 -0.00002 0.00027 2.92634 R29 2.06620 0.00025 0.00026 -0.00098 -0.00072 2.06547 R30 2.66576 0.00001 -0.00098 -0.00135 -0.00234 2.66342 R31 2.68392 0.00104 0.00036 0.00508 0.00544 2.68935 R32 2.89477 0.00107 0.00050 -0.00356 -0.00306 2.89170 R33 2.07484 0.00032 0.00052 0.00008 0.00059 2.07543 R34 2.68607 -0.00035 -0.00070 0.00071 0.00001 2.68608 R35 2.96430 -0.00018 -0.00184 0.00394 0.00210 2.96640 R36 2.06400 0.00037 0.00043 0.00034 0.00076 2.06477 R37 2.70329 0.00059 0.00112 -0.00166 -0.00054 2.70275 R38 2.05305 0.00024 0.00050 -0.00133 -0.00082 2.05223 R39 2.71092 0.00032 -0.00126 0.00710 0.00584 2.71676 R40 1.83207 0.00136 0.00117 -0.00575 -0.00458 1.82749 R41 1.84216 -0.00033 0.00008 0.00205 0.00213 1.84428 R42 2.52627 0.00025 0.00072 0.00146 0.00218 2.52845 R43 2.29234 0.00070 0.00017 0.00031 0.00049 2.29283 R44 2.71975 0.00044 0.00037 -0.00061 -0.00025 2.71950 R45 2.05891 0.00020 0.00016 0.00048 0.00064 2.05955 R46 2.06440 0.00020 0.00018 0.00020 0.00038 2.06478 R47 2.06480 0.00015 0.00007 0.00032 0.00039 2.06519 R48 2.90249 -0.00008 0.00094 -0.00317 -0.00236 2.90013 R49 2.07242 0.00066 0.00030 0.00055 0.00085 2.07327 R50 2.70800 -0.00122 -0.00010 -0.00520 -0.00512 2.70288 R51 2.87433 0.00045 -0.00004 0.00213 0.00209 2.87642 R52 2.92831 0.00052 0.00184 -0.00706 -0.00521 2.92310 R53 2.06456 0.00008 0.00014 -0.00009 0.00004 2.06460 R54 2.69531 -0.00005 0.00196 -0.00689 -0.00486 2.69045 R55 2.66063 0.00015 -0.00150 0.00607 0.00457 2.66521 R56 2.90076 -0.00069 0.00022 -0.00095 -0.00065 2.90010 R57 2.07420 0.00035 0.00012 0.00047 0.00060 2.07480 R58 2.67791 -0.00067 -0.00130 0.00628 0.00498 2.68289 R59 2.96918 -0.00026 -0.00305 0.01184 0.00863 2.97781 R60 2.06544 0.00039 -0.00047 0.00340 0.00293 2.06838 R61 2.67868 0.00281 0.00379 -0.00742 -0.00363 2.67505 R62 2.06287 0.00045 0.00061 -0.00234 -0.00173 2.06113 R63 2.70015 -0.00031 0.00000 0.00054 0.00054 2.70069 R64 1.84076 -0.00029 -0.00007 -0.00028 -0.00035 1.84041 R65 1.83535 0.00011 -0.00067 -0.00102 -0.00169 1.83366 R66 2.53984 -0.00014 -0.00012 -0.00022 -0.00034 2.53950 R67 2.28761 0.00049 0.00007 0.00131 0.00138 2.28898 R68 2.72634 0.00000 0.00014 -0.00068 -0.00055 2.72579 R69 2.06418 0.00016 0.00010 0.00041 0.00052 2.06469 R70 2.06387 0.00021 0.00012 0.00037 0.00049 2.06436 R71 2.05833 0.00027 0.00021 0.00022 0.00042 2.05876 R72 2.92595 -0.00054 0.00000 0.00152 0.00153 2.92748 R73 2.07058 0.00022 0.00024 0.00024 0.00048 2.07106 R74 2.70416 0.00031 -0.00017 0.00110 0.00093 2.70509 R75 2.92335 -0.00032 -0.00015 0.00267 0.00251 2.92587 R76 2.91513 0.00003 0.00034 -0.00041 -0.00007 2.91506 R77 2.07073 0.00020 0.00027 -0.00009 0.00018 2.07090 R78 2.75535 0.00049 0.00008 -0.00129 -0.00121 2.75414 R79 2.59425 0.00021 -0.00004 0.00100 0.00096 2.59521 R80 2.90896 -0.00038 -0.00038 0.00114 0.00076 2.90972 R81 2.07574 0.00001 0.00015 -0.00035 -0.00021 2.07554 R82 2.69082 -0.00009 -0.00028 0.00059 0.00031 2.69113 R83 2.89928 0.00072 0.00047 0.00119 0.00166 2.90094 R84 2.07110 0.00019 0.00012 0.00068 0.00080 2.07190 R85 2.67378 -0.00017 -0.00010 0.00070 0.00061 2.67439 R86 2.07064 0.00021 0.00018 0.00051 0.00068 2.07133 R87 1.84415 -0.00005 -0.00005 0.00016 0.00011 1.84426 R88 1.83474 -0.00002 0.00003 0.00004 0.00007 1.83480 R89 1.85126 -0.00027 -0.00017 0.00073 0.00056 1.85183 R90 2.52997 0.00059 0.00039 0.00078 0.00117 2.53114 R91 2.28583 0.00040 0.00018 -0.00076 -0.00058 2.28525 R92 1.85879 -0.00001 -0.00011 0.00014 0.00003 1.85882 A1 2.16685 0.00003 0.00028 0.00016 0.00042 2.16727 A2 2.11671 -0.00044 -0.00063 0.00467 0.00406 2.12077 A3 1.99883 0.00041 0.00046 -0.00498 -0.00450 1.99433 A4 1.88776 0.00050 -0.00104 -0.00319 -0.00423 1.88353 A5 1.95163 0.00001 0.00084 0.00288 0.00369 1.95532 A6 1.98708 -0.00218 0.00162 0.00832 0.00996 1.99704 A7 1.89224 -0.00038 0.00017 -0.00197 -0.00179 1.89045 A8 1.84629 0.00033 -0.00182 -0.00023 -0.00205 1.84424 A9 1.89389 0.00177 0.00002 -0.00636 -0.00637 1.88752 A10 1.88909 0.00022 -0.00006 0.00054 0.00047 1.88956 A11 1.87068 0.00004 -0.00028 -0.00034 -0.00062 1.87007 A12 1.97504 -0.00049 0.00039 0.00139 0.00178 1.97682 A13 1.88085 -0.00010 0.00032 0.00027 0.00059 1.88145 A14 1.88832 0.00020 -0.00019 0.00259 0.00241 1.89072 A15 1.95673 0.00015 -0.00017 -0.00439 -0.00456 1.95217 A16 1.92590 0.00031 0.00050 0.00047 0.00097 1.92686 A17 1.87241 0.00009 0.00054 -0.00463 -0.00409 1.86831 A18 1.85429 -0.00016 -0.00024 0.00212 0.00188 1.85617 A19 1.91307 0.00003 0.00074 -0.00101 -0.00027 1.91280 A20 1.96876 -0.00040 -0.00134 0.00494 0.00358 1.97234 A21 1.92636 0.00015 -0.00013 -0.00228 -0.00242 1.92394 A22 2.12386 -0.00010 -0.00023 0.00086 0.00059 2.12445 A23 2.05739 0.00008 0.00026 -0.00058 -0.00035 2.05704 A24 2.10107 0.00002 0.00001 -0.00084 -0.00084 2.10022 A25 2.03619 -0.00022 0.00020 0.00234 0.00250 2.03870 A26 2.10604 0.00252 0.00158 -0.00489 -0.00331 2.10273 A27 1.86614 0.00012 -0.00061 -0.00324 -0.00385 1.86228 A28 1.88115 -0.00004 -0.00024 -0.00040 -0.00065 1.88050 A29 2.08861 -0.00101 -0.00057 0.00295 0.00238 2.09098 A30 2.10252 0.00064 0.00059 -0.00277 -0.00218 2.10034 A31 2.09155 0.00040 0.00010 0.00005 0.00014 2.09170 A32 2.15137 -0.00110 0.00066 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-0.47332 -0.00058 -0.00225 -0.03844 -0.04058 -0.51389 D142 -2.53022 -0.00020 -0.00004 -0.04784 -0.04786 -2.57808 D143 1.62400 -0.00037 -0.00109 -0.04077 -0.04187 1.58213 D144 -2.59651 -0.00068 -0.00268 -0.03995 -0.04251 -2.63902 D145 1.62977 -0.00029 -0.00047 -0.04935 -0.04979 1.57998 D146 -0.49919 -0.00047 -0.00152 -0.04227 -0.04380 -0.54299 D147 -0.64706 0.00036 -0.00196 0.05299 0.05107 -0.59599 D148 -2.75187 0.00011 -0.00070 0.04883 0.04823 -2.70363 D149 1.45538 0.00023 -0.00144 0.04877 0.04734 1.50272 D150 -2.44851 -0.00057 -0.00210 -0.02237 -0.02472 -2.47324 D151 -0.32727 -0.00050 -0.00137 -0.02824 -0.02962 -0.35690 D152 1.68263 -0.00047 -0.00119 -0.02698 -0.02791 1.65472 D153 0.98973 0.00026 0.00831 -0.04053 -0.03254 0.95719 D154 3.08081 -0.00015 0.01126 -0.04796 -0.03700 3.04381 D155 -1.14380 -0.00118 0.00291 -0.02507 -0.02235 -1.16614 D156 3.03811 0.00030 0.00607 -0.02979 -0.02386 3.01425 D157 -1.15399 -0.00012 0.00903 -0.03722 -0.02832 -1.18231 D158 0.90459 -0.00115 0.00067 -0.01434 -0.01367 0.89092 D159 -1.15781 0.00059 0.00898 -0.04116 -0.03229 -1.19011 D160 0.93327 0.00017 0.01193 -0.04859 -0.03675 0.89651 D161 2.99185 -0.00086 0.00358 -0.02571 -0.02210 2.96975 D162 1.10351 0.00019 0.00068 -0.01059 -0.00971 1.09379 D163 -3.05213 -0.00030 -0.00251 -0.00020 -0.00289 -3.05502 D164 -0.99267 -0.00019 0.00004 -0.00799 -0.00797 -1.00064 D165 -2.46666 0.00021 -0.00811 0.09642 0.08828 -2.37838 D166 -0.39992 0.00006 -0.00742 0.08994 0.08238 -0.31754 D167 1.70365 0.00017 -0.00935 0.10192 0.09240 1.79605 D168 1.73260 -0.00013 -0.01314 0.10817 0.09510 1.82769 D169 -2.48385 -0.00028 -0.01245 0.10170 0.08919 -2.39466 D170 -0.38028 -0.00016 -0.01438 0.11368 0.09922 -0.28106 D171 -0.35629 -0.00121 -0.00648 0.08095 0.07444 -0.28185 D172 1.71045 -0.00136 -0.00580 0.07447 0.06854 1.77899 D173 -2.46916 -0.00124 -0.00773 0.08645 0.07856 -2.39060 D174 2.03656 0.00085 -0.07699 0.31189 0.23464 2.27120 D175 -0.09591 0.00056 -0.07965 0.32199 0.24272 0.14681 D176 -2.19003 0.00003 -0.07783 0.31196 0.23400 -1.95603 D177 2.72147 -0.00077 -0.00356 -0.01231 -0.01587 2.70559 D178 -1.48102 -0.00062 -0.00308 -0.01288 -0.01595 -1.49697 D179 0.64092 -0.00042 -0.00370 -0.00632 -0.01003 0.63089 D180 3.11053 -0.00029 0.00051 -0.01810 -0.01758 3.09295 D181 0.01344 0.00007 -0.00003 0.00383 0.00378 0.01721 D182 -1.06536 0.00001 -0.00105 -0.00591 -0.00696 -1.07231 D183 1.04092 0.00003 -0.00098 -0.00617 -0.00715 1.03378 D184 3.12841 -0.00005 -0.00118 -0.00524 -0.00642 3.12199 D185 -2.58087 0.00062 0.00279 -0.00919 -0.00640 -2.58727 D186 1.58582 0.00011 0.00232 -0.01283 -0.01051 1.57532 D187 -0.50017 0.00004 0.00220 -0.01297 -0.01078 -0.51095 D188 1.68234 0.00044 0.00279 -0.00178 0.00101 1.68334 D189 -0.43416 -0.00007 0.00232 -0.00543 -0.00310 -0.43726 D190 -2.52016 -0.00015 0.00220 -0.00557 -0.00337 -2.52353 D191 -0.52277 0.00032 0.00256 -0.00957 -0.00702 -0.52978 D192 -2.63926 -0.00019 0.00209 -0.01322 -0.01113 -2.65039 D193 1.55793 -0.00027 0.00197 -0.01336 -0.01139 1.54653 D194 -0.67919 0.00056 -0.00183 0.00693 0.00511 -0.67408 D195 -2.73093 0.00043 -0.00177 0.01121 0.00944 -2.72149 D196 1.55448 -0.00054 -0.00187 0.01466 0.01280 1.56728 D197 2.41908 0.00086 0.01073 -0.00319 0.00754 2.42662 D198 -0.74509 0.00064 0.00988 -0.00492 0.00496 -0.74012 D199 -1.79285 0.00033 0.01049 -0.00365 0.00684 -1.78601 D200 1.32617 0.00010 0.00965 -0.00538 0.00427 1.33044 D201 0.18494 0.00110 0.01064 -0.01049 0.00014 0.18508 D202 -2.97923 0.00087 0.00979 -0.01222 -0.00243 -2.98166 D203 1.60599 0.00003 0.00122 0.00661 0.00784 1.61382 D204 -0.49071 0.00010 0.00157 0.00721 0.00878 -0.48193 D205 -2.56330 0.00000 0.00125 0.00842 0.00967 -2.55363 D206 -0.45846 0.00005 0.00139 0.00592 0.00731 -0.45116 D207 -2.55516 0.00012 0.00174 0.00651 0.00825 -2.54691 D208 1.65544 0.00003 0.00142 0.00772 0.00914 1.66458 D209 -2.56159 -0.00012 0.00092 0.00908 0.01000 -2.55160 D210 1.62490 -0.00005 0.00127 0.00967 0.01094 1.63584 D211 -0.44769 -0.00015 0.00095 0.01088 0.01183 -0.43586 D212 1.17136 -0.00040 -0.00015 -0.00827 -0.00841 1.16295 D213 -0.91848 -0.00011 0.00019 -0.01045 -0.01025 -0.92873 D214 -2.95617 -0.00001 0.00024 -0.01054 -0.01030 -2.96646 D215 0.58177 0.00020 -0.00207 0.00385 0.00178 0.58355 D216 2.71697 -0.00010 -0.00243 0.00661 0.00418 2.72116 D217 -1.53239 -0.00010 -0.00235 0.00546 0.00312 -1.52927 D218 -0.61033 0.00027 -0.00062 -0.00486 -0.00548 -0.61581 D219 1.42161 0.00016 -0.00059 -0.00700 -0.00759 1.41402 D220 -2.85433 0.00017 -0.00022 -0.01009 -0.01031 -2.86465 D221 1.47939 0.00011 -0.00095 -0.00493 -0.00588 1.47351 D222 -2.77185 0.00000 -0.00092 -0.00707 -0.00799 -2.77984 D223 -0.76461 0.00001 -0.00055 -0.01016 -0.01071 -0.77532 D224 -2.69268 0.00014 -0.00081 -0.00790 -0.00872 -2.70139 D225 -0.66073 0.00003 -0.00078 -0.01004 -0.01082 -0.67156 D226 1.34651 0.00004 -0.00041 -0.01313 -0.01355 1.33296 D227 -2.94618 -0.00002 0.00001 0.03907 0.03908 -2.90710 D228 -0.82137 0.00000 0.00024 0.04230 0.04254 -0.77883 D229 1.28127 0.00001 0.00003 0.03950 0.03953 1.32079 D230 -1.00780 0.00004 -0.00129 0.00033 -0.00095 -1.00875 D231 1.07884 -0.00009 -0.00118 0.00282 0.00164 1.08048 D232 -3.12434 0.00003 -0.00050 -0.00292 -0.00343 -3.12777 D233 -3.03735 0.00005 -0.00128 -0.00024 -0.00152 -3.03887 D234 -0.95071 -0.00008 -0.00117 0.00224 0.00107 -0.94964 D235 1.12929 0.00003 -0.00048 -0.00350 -0.00399 1.12530 D236 1.20625 -0.00030 -0.00190 0.00026 -0.00163 1.20462 D237 -2.99029 -0.00043 -0.00179 0.00275 0.00096 -2.98933 D238 -0.91029 -0.00031 -0.00111 -0.00300 -0.00411 -0.91440 D239 1.10271 -0.00011 0.00024 -0.01318 -0.01294 1.08977 D240 -1.10637 -0.00018 0.00043 -0.01456 -0.01413 -1.12050 D241 3.12296 -0.00026 0.00018 -0.01374 -0.01356 3.10940 D242 -0.01510 0.00091 0.00045 -0.01669 -0.01623 -0.03133 D243 -3.13435 0.00116 0.00128 -0.01504 -0.01376 3.13507 Item Value Threshold Converged? Maximum Force 0.002815 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.852318 0.001800 NO RMS Displacement 0.177114 0.001200 NO Predicted change in Energy=-5.305406D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:58:48 2014, MaxMem= 1048576000 cpu: 4.9 (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 -7.456320 -0.282519 0.998728 2 6 0 -5.965641 0.054269 -0.821995 3 6 0 -6.700245 1.370943 -1.116281 4 6 0 -8.204574 1.143711 -0.893295 5 6 0 -8.437261 0.400557 0.391976 6 1 0 -6.548549 1.595655 -2.182144 7 1 0 -8.675050 2.134949 -0.836167 8 1 0 -9.401632 0.449449 0.886198 9 1 0 -6.351863 -0.708629 -1.509293 10 8 0 -6.185020 -0.393448 0.513065 11 8 0 -4.570692 0.100170 -1.047417 12 8 0 -6.285323 2.437196 -0.290547 13 1 0 -5.447437 2.775104 -0.667237 14 8 0 -8.681310 0.433539 -2.046282 15 1 0 -9.514893 0.001120 -1.803362 16 6 0 -7.671482 -0.954495 2.333753 17 8 0 -6.978566 -2.066925 2.642461 18 8 0 -8.448152 -0.486988 3.135244 19 6 0 -6.385987 -2.936351 1.654351 20 1 0 -6.329154 -3.910797 2.142200 21 1 0 -7.022942 -3.017716 0.767635 22 1 0 -5.390091 -2.602108 1.364944 23 6 0 -2.404060 -0.458347 -0.241938 24 6 0 -0.952697 1.360343 -0.693355 25 6 0 -1.806694 2.109535 0.358981 26 6 0 -3.294183 1.896547 0.069852 27 6 0 -3.665042 0.371595 0.036587 28 1 0 -1.848820 -0.578235 0.692068 29 1 0 -1.580997 3.181249 0.277194 30 1 0 -3.875169 2.380160 0.858780 31 1 0 -4.106044 0.068839 0.981699 32 1 0 -0.754157 2.002775 -1.555046 33 8 0 -1.595319 0.219112 -1.214031 34 8 0 0.284263 1.036064 -0.068765 35 8 0 -1.583433 1.641037 1.682266 36 1 0 -0.632144 1.705113 1.844010 37 8 0 -3.622004 2.534957 -1.167299 38 1 0 -3.742262 1.817440 -1.817831 39 6 0 -2.756146 -1.869572 -0.688790 40 8 0 -2.160055 -2.236609 -1.829055 41 8 0 -3.497533 -2.577273 -0.039458 42 6 0 -2.444719 -3.578246 -2.264925 43 1 0 -1.880516 -3.707975 -3.188318 44 1 0 -2.123386 -4.299911 -1.510076 45 1 0 -3.515352 -3.700529 -2.446915 46 6 0 2.630286 1.003680 -0.586264 47 6 0 3.517005 -0.917514 0.470365 48 6 0 2.687315 -1.683060 -0.587111 49 6 0 1.253926 -1.140063 -0.662994 50 6 0 1.255210 0.413464 -0.926935 51 1 0 3.326351 0.749942 -1.395463 52 1 0 2.640257 -2.734245 -0.273648 53 1 0 0.741817 -1.642854 -1.489409 54 1 0 1.015962 0.621749 -1.970494 55 1 0 3.402326 -1.369976 1.458177 56 8 0 3.092230 0.430717 0.640149 57 8 0 4.865697 -0.954438 0.059513 58 8 0 3.246357 -1.579302 -1.888004 59 1 0 4.123986 -1.999236 -1.844371 60 8 0 0.602241 -1.441611 0.556934 61 1 0 0.199822 -0.611554 0.857943 62 6 0 2.586325 2.523185 -0.508320 63 8 0 3.363695 3.019803 0.468916 64 8 0 1.965222 3.197701 -1.299808 65 6 0 3.408876 4.459363 0.547812 66 1 0 3.816745 4.877142 -0.375689 67 1 0 2.406944 4.862791 0.711323 68 1 0 4.058169 4.681578 1.393942 69 6 0 7.122894 -1.747769 0.445615 70 6 0 7.572095 0.443938 -0.478281 71 6 0 6.784800 1.194217 0.615707 72 6 0 6.258374 0.231436 1.695886 73 6 0 5.857414 -1.114512 1.076038 74 1 0 7.606144 -2.367607 1.209417 75 1 0 5.933415 1.702503 0.143360 76 1 0 7.090052 0.033255 2.382277 77 1 0 5.471585 -1.785244 1.852368 78 1 0 6.906490 0.169892 -1.304605 79 8 0 8.118506 -0.786241 0.080466 80 8 0 8.614030 1.177308 -0.990687 81 1 0 8.958322 1.721521 -0.257371 82 8 0 7.663171 2.155681 1.191960 83 1 0 7.243678 2.470407 2.009083 84 8 0 5.254282 0.846569 2.480919 85 1 0 4.502109 1.066777 1.892672 86 6 0 6.812847 -2.680320 -0.750821 87 8 0 7.675558 -2.545719 -1.766528 88 8 0 5.901658 -3.475216 -0.767767 89 1 0 8.306257 -1.837386 -1.505677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1333144 0.0224090 0.0210869 Leave Link 202 at Sat Mar 29 11:58:48 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 7757.8298219219 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 11:58:48 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.04D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 696 697 714 719 727 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:58:53 2014, MaxMem= 1048576000 cpu: 42.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:58:54 2014, MaxMem= 1048576000 cpu: 2.1 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.009194 -0.021971 0.026860 Rot= 0.999998 0.001592 0.000524 -0.000540 Ang= 0.20 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= -2856.85906982784 Leave Link 401 at Sat Mar 29 11:59:05 2014, MaxMem= 1048576000 cpu: 91.6 (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= -2856.85277230325 DIIS: error= 3.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.85277230325 IErMin= 1 ErrMin= 3.84D-03 ErrMax= 3.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-02 BMatP= 6.29D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.343 Goal= None Shift= 0.000 GapD= 1.343 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.97D-04 MaxDP=4.20D-02 OVMax= 3.89D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.97D-04 CP: 9.99D-01 E= -2856.96594071420 Delta-E= -0.113168410953 Rises=F Damp=F DIIS: error= 8.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96594071420 IErMin= 2 ErrMin= 8.03D-04 ErrMax= 8.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 6.29D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.03D-03 Coeff-Com: -0.420D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.417D-01 0.104D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=1.09D-02 DE=-1.13D-01 OVMax= 1.77D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.12D-04 CP: 9.98D-01 1.06D+00 E= -2856.96527004847 Delta-E= 0.000670665730 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96594071420 IErMin= 2 ErrMin= 8.03D-04 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-03 BMatP= 1.61D-03 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.477D-01 0.647D+00 0.401D+00 Coeff-En: 0.000D+00 0.588D+00 0.412D+00 Coeff: -0.101D-01 0.600D+00 0.410D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.25D-05 MaxDP=6.64D-03 DE= 6.71D-04 OVMax= 1.49D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.06D-05 CP: 9.98D-01 1.08D+00 4.20D-01 E= -2856.96776170386 Delta-E= -0.002491655390 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96776170386 IErMin= 4 ErrMin= 3.80D-04 ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: -0.198D-01 0.223D+00 0.233D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.198D-01 0.222D+00 0.232D+00 0.565D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=2.05D-03 DE=-2.49D-03 OVMax= 4.90D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.23D-05 CP: 9.98D-01 1.09D+00 4.98D-01 7.00D-01 E= -2856.96788247460 Delta-E= -0.000120770741 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96788247460 IErMin= 5 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.585D-02 0.502D-01 0.952D-01 0.384D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.133D+00 0.867D+00 Coeff: -0.584D-02 0.501D-01 0.950D-01 0.384D+00 0.477D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.64D-06 MaxDP=9.06D-04 DE=-1.21D-04 OVMax= 1.27D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96820055787 Delta-E= -0.000318083270 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96820055787 IErMin= 1 ErrMin= 6.65D-05 ErrMax= 6.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-06 BMatP= 8.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.64D-06 MaxDP=9.06D-04 DE=-3.18D-04 OVMax= 6.94D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.96820430833 Delta-E= -0.000003750461 Rises=F Damp=F DIIS: error= 8.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96820430833 IErMin= 1 ErrMin= 6.65D-05 ErrMax= 8.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-06 BMatP= 8.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D+00 0.578D+00 Coeff: 0.422D+00 0.578D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=6.16D-04 DE=-3.75D-06 OVMax= 8.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 9.81D-01 E= -2856.96820559053 Delta-E= -0.000001282195 Rises=F Damp=F DIIS: error= 7.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96820559053 IErMin= 1 ErrMin= 6.65D-05 ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 5.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-01 0.452D+00 0.527D+00 Coeff: 0.202D-01 0.452D+00 0.527D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=3.28D-04 DE=-1.28D-06 OVMax= 4.87D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.99D-07 CP: 1.00D+00 9.97D-01 5.65D-01 E= -2856.96820846819 Delta-E= -0.000002877669 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96820846819 IErMin= 4 ErrMin= 9.10D-06 ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 3.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02 0.255D+00 0.322D+00 0.426D+00 Coeff: -0.349D-02 0.255D+00 0.322D+00 0.426D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=3.67D-05 DE=-2.88D-06 OVMax= 6.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 9.99D-01 5.69D-01 5.02D-01 E= -2856.96820858842 Delta-E= -0.000000120222 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96820858842 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-02 0.111D+00 0.143D+00 0.230D+00 0.519D+00 Coeff: -0.297D-02 0.111D+00 0.143D+00 0.230D+00 0.519D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.89D-08 MaxDP=6.57D-06 DE=-1.20D-07 OVMax= 1.05D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.05D-08 CP: 1.00D+00 9.99D-01 5.68D-01 5.03D-01 6.86D-01 E= -2856.96820859280 Delta-E= -0.000000004386 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96820859280 IErMin= 6 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 5.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.357D-01 0.463D-01 0.805D-01 0.243D+00 0.596D+00 Coeff: -0.115D-02 0.357D-01 0.463D-01 0.805D-01 0.243D+00 0.596D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=1.93D-06 DE=-4.39D-09 OVMax= 4.30D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 9.99D-01 5.68D-01 5.08D-01 7.13D-01 CP: 8.88D-01 E= -2856.96820859256 Delta-E= 0.000000000244 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96820859280 IErMin= 7 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-11 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03-0.641D-03-0.467D-03 0.280D-02 0.450D-01 0.370D+00 Coeff-Com: 0.583D+00 Coeff: -0.115D-03-0.641D-03-0.467D-03 0.280D-02 0.450D-01 0.370D+00 Coeff: 0.583D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.29D-06 DE= 2.44D-10 OVMax= 2.85D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.71D-09 CP: 1.00D+00 9.99D-01 5.68D-01 5.10D-01 7.27D-01 CP: 9.57D-01 7.05D-01 E= -2856.96820859271 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96820859280 IErMin= 8 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 7.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.897D-04-0.571D-02-0.714D-02-0.101D-01-0.600D-02 0.161D+00 Coeff-Com: 0.399D+00 0.469D+00 Coeff: 0.897D-04-0.571D-02-0.714D-02-0.101D-01-0.600D-02 0.161D+00 Coeff: 0.399D+00 0.469D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=6.23D-07 DE=-1.47D-10 OVMax= 7.21D-07 SCF Done: E(RB3LYP) = -2856.96820859 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0086 KE= 2.832484636273D+03 PE=-2.220778212036D+04 EE= 8.760499453574D+03 Leave Link 502 at Sat Mar 29 12:06:01 2014, MaxMem= 1048576000 cpu: 3316.2 (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 12:06:02 2014, MaxMem= 1048576000 cpu: 6.1 (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 12:06:02 2014, MaxMem= 1048576000 cpu: 0.3 (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 12:07:41 2014, MaxMem= 1048576000 cpu: 789.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.58220034D+00 6.77947445D-01-5.79958936D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001077259 -0.001091711 0.000943198 2 6 -0.001362230 -0.001287348 0.001034832 3 6 -0.000813505 0.000280535 -0.000811436 4 6 0.001512641 0.001427452 0.000609424 5 6 -0.000776300 0.000459041 0.000113262 6 1 -0.000278382 -0.000207179 0.000172529 7 1 -0.000142809 -0.000036194 0.000168911 8 1 -0.000017976 -0.000008779 -0.000151892 9 1 0.000251812 -0.000057067 -0.000208728 10 8 -0.000537142 -0.000318657 -0.000431870 11 8 0.000723248 0.001109193 0.000588543 12 8 0.000531299 0.000044861 -0.000294728 13 1 -0.000160470 -0.000395389 0.000294169 14 8 0.000231451 -0.000962952 -0.000239434 15 1 -0.000101659 0.000020532 -0.000026474 16 6 0.000068964 0.000582754 -0.001145710 17 8 0.000291334 -0.000061080 -0.000198058 18 8 -0.000871611 0.000063180 0.000567268 19 6 -0.000346102 0.000447474 -0.000237199 20 1 -0.000099983 -0.000338917 0.000157350 21 1 0.000077702 0.000364660 0.000011919 22 1 -0.000412174 0.000242075 0.000468191 23 6 0.001547794 -0.000070733 -0.001720760 24 6 -0.000277594 0.001496985 -0.001378069 25 6 0.001466498 0.000011917 0.000575428 26 6 -0.001779511 -0.002591037 -0.000212548 27 6 0.000333342 0.002034069 -0.001949456 28 1 -0.001168730 0.000793281 0.000662122 29 1 -0.000132791 0.000169048 0.000472341 30 1 0.000400286 0.000932763 -0.000121181 31 1 -0.000165008 -0.000509497 0.000359547 32 1 -0.000293453 -0.000430392 -0.000701817 33 8 -0.000997432 -0.001950437 0.002116182 34 8 -0.001786257 0.000944061 -0.000432208 35 8 -0.002397152 -0.000159506 -0.001051933 36 1 0.003799332 -0.000139321 0.000959327 37 8 -0.000425741 -0.000342802 -0.000367314 38 1 -0.000061910 0.000877643 0.000615303 39 6 -0.000703835 0.000039334 -0.003280435 40 8 0.000030736 0.000728241 0.001709399 41 8 0.001567265 -0.000459625 0.000030957 42 6 -0.000097732 -0.000623100 -0.000381794 43 1 0.000021245 0.000025004 0.000078082 44 1 0.000023348 -0.000026936 0.000048528 45 1 -0.000053970 0.000090001 0.000093592 46 6 -0.001561226 0.000823932 0.002098872 47 6 0.000733294 0.000258305 0.001170759 48 6 -0.001388650 -0.002413674 -0.002585372 49 6 0.001160199 0.003756712 -0.000726881 50 6 0.001911990 -0.002233480 0.000857925 51 1 -0.000387846 -0.000247767 -0.000723234 52 1 0.000073362 0.000222249 0.000609271 53 1 -0.000599464 0.000406639 -0.000555427 54 1 -0.000344375 0.000538513 -0.000390059 55 1 -0.000106295 -0.000295148 -0.000000300 56 8 0.000005875 0.001319128 -0.001302922 57 8 0.000602212 -0.000283422 -0.000046980 58 8 0.000242294 -0.000293286 0.001120191 59 1 -0.000866349 0.000366797 0.000120305 60 8 0.002423731 -0.005473023 0.001386529 61 1 0.001078707 0.002756695 0.001288907 62 6 0.001274642 -0.000541648 -0.000537438 63 8 -0.000345808 -0.000139839 0.000183302 64 8 -0.000688385 0.000299029 0.000439303 65 6 0.000077844 0.000236260 -0.000204077 66 1 0.000049797 -0.000034791 0.000005105 67 1 -0.000041787 -0.000138960 0.000097258 68 1 0.000013026 0.000069944 0.000080295 69 6 0.000634920 -0.000601281 0.000409773 70 6 0.000800575 -0.000056103 0.000725204 71 6 -0.000626301 0.000159907 0.000403684 72 6 0.000228766 0.000615092 0.000235889 73 6 -0.000089799 -0.000849601 -0.000828793 74 1 -0.000498360 -0.000404252 0.000134347 75 1 -0.000299065 -0.000016853 -0.000039235 76 1 0.000192352 -0.000002392 -0.000209014 77 1 -0.000247108 0.000357285 0.000114441 78 1 -0.000307727 0.000290924 -0.000182845 79 8 -0.000640693 0.000262901 -0.000982935 80 8 -0.000271098 -0.000009285 -0.000358750 81 1 -0.000141583 -0.000016297 -0.000075714 82 8 0.000123987 -0.000338656 0.000106650 83 1 -0.000053160 0.000141507 -0.000006168 84 8 -0.000138987 0.000120511 -0.001020919 85 1 0.000016388 -0.000932989 0.000550909 86 6 -0.001009441 0.000659211 -0.000099161 87 8 0.000483965 0.001467828 -0.000459229 88 8 -0.000237503 0.000414628 0.001302966 89 1 0.001068990 -0.001336696 0.000386206 ------------------------------------------------------------------- Cartesian Forces: Max 0.005473023 RMS 0.000952212 Leave Link 716 at Sat Mar 29 12:07:41 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 0.004145415 RMS 0.000877297 Search for a local minimum. Step number 42 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87730D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 DE= 5.60D-04 DEPred=-5.31D-04 R=-1.06D+00 Trust test=-1.06D+00 RLast= 6.50D-01 DXMaxT set to 8.49D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 ITU= 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00080 0.00213 0.00293 0.00330 0.00367 Eigenvalues --- 0.00432 0.00451 0.00549 0.00585 0.00638 Eigenvalues --- 0.00718 0.00752 0.00784 0.01015 0.01091 Eigenvalues --- 0.01130 0.01219 0.01273 0.01293 0.01342 Eigenvalues --- 0.01373 0.01382 0.01450 0.01457 0.01513 Eigenvalues --- 0.01529 0.01569 0.01591 0.01666 0.01700 Eigenvalues --- 0.01870 0.02076 0.02098 0.02161 0.02212 Eigenvalues --- 0.02272 0.02404 0.02529 0.02922 0.02999 Eigenvalues --- 0.03066 0.03381 0.03591 0.03740 0.03798 Eigenvalues --- 0.03826 0.04168 0.04329 0.04370 0.04515 Eigenvalues --- 0.04570 0.04658 0.04711 0.04735 0.04810 Eigenvalues --- 0.04836 0.04897 0.04973 0.04993 0.05035 Eigenvalues --- 0.05078 0.05082 0.05207 0.05302 0.05358 Eigenvalues --- 0.05468 0.05589 0.05691 0.05848 0.05884 Eigenvalues --- 0.05972 0.06002 0.06164 0.06231 0.06327 Eigenvalues --- 0.06534 0.06575 0.06618 0.06713 0.06804 Eigenvalues --- 0.06942 0.06972 0.07013 0.07095 0.07192 Eigenvalues --- 0.07288 0.07376 0.07407 0.07788 0.08186 Eigenvalues --- 0.08614 0.08772 0.08956 0.09193 0.09410 Eigenvalues --- 0.09658 0.09850 0.10056 0.10228 0.10239 Eigenvalues --- 0.10356 0.10688 0.10691 0.10774 0.11172 Eigenvalues --- 0.11534 0.11658 0.12382 0.12734 0.13272 Eigenvalues --- 0.13382 0.14890 0.15364 0.15678 0.15848 Eigenvalues --- 0.15911 0.15944 0.15963 0.15988 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16016 0.16024 Eigenvalues --- 0.16042 0.16079 0.16082 0.16125 0.16223 Eigenvalues --- 0.16255 0.16346 0.16542 0.16749 0.16970 Eigenvalues --- 0.17249 0.17506 0.17650 0.18046 0.19109 Eigenvalues --- 0.19321 0.19438 0.19640 0.19964 0.20362 Eigenvalues --- 0.20462 0.21192 0.21688 0.21889 0.22284 Eigenvalues --- 0.22982 0.23609 0.23852 0.24296 0.24503 Eigenvalues --- 0.24909 0.24995 0.25018 0.25045 0.25069 Eigenvalues --- 0.25104 0.25352 0.25483 0.25969 0.26177 Eigenvalues --- 0.26460 0.26802 0.26825 0.27220 0.27365 Eigenvalues --- 0.27583 0.27652 0.27894 0.28124 0.28346 Eigenvalues --- 0.28531 0.28828 0.29359 0.30009 0.30351 Eigenvalues --- 0.30394 0.30432 0.30465 0.30591 0.30608 Eigenvalues --- 0.30644 0.30692 0.30764 0.30799 0.30812 Eigenvalues --- 0.30875 0.30899 0.31057 0.31118 0.31167 Eigenvalues --- 0.31225 0.31331 0.31570 0.31636 0.31698 Eigenvalues --- 0.31791 0.31833 0.31909 0.31934 0.31940 Eigenvalues --- 0.31949 0.32048 0.32681 0.32828 0.33534 Eigenvalues --- 0.33851 0.34573 0.36097 0.36966 0.37499 Eigenvalues --- 0.38787 0.39106 0.40133 0.40224 0.40614 Eigenvalues --- 0.40754 0.40939 0.41102 0.41165 0.41500 Eigenvalues --- 0.41968 0.42479 0.42684 0.42843 0.42946 Eigenvalues --- 0.43366 0.43817 0.43984 0.44246 0.44549 Eigenvalues --- 0.46547 0.47288 0.49026 0.49973 0.50959 Eigenvalues --- 0.51809 0.52334 0.52630 0.53074 0.53297 Eigenvalues --- 0.53346 0.53434 0.53509 0.53791 0.54017 Eigenvalues --- 0.54117 0.54453 0.54626 0.57023 0.60873 Eigenvalues --- 0.73163 0.87489 0.89673 0.89998 0.90222 Eigenvalues --- 1.50629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 RFO step: Lambda=-7.72739898D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -5.60D-04 SmlDif= 1.00D-05 RMS Error= 0.4235386316D-02 NUsed= 2 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.26979 0.73021 Iteration 1 RMS(Cart)= 0.43312737 RMS(Int)= 0.07094012 Iteration 2 RMS(Cart)= 0.24776647 RMS(Int)= 0.03480449 Iteration 3 RMS(Cart)= 0.04810557 RMS(Int)= 0.01325467 Iteration 4 RMS(Cart)= 0.01323068 RMS(Int)= 0.00221198 Iteration 5 RMS(Cart)= 0.00109173 RMS(Int)= 0.00194125 Iteration 6 RMS(Cart)= 0.00000455 RMS(Int)= 0.00194124 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00194124 ITry= 1 IFail=0 DXMaxC= 3.05D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.41346277 RMS(Int)= 0.06041094 Iteration 2 RMS(Cart)= 0.22687248 RMS(Int)= 0.02797589 Iteration 3 RMS(Cart)= 0.02887662 RMS(Int)= 0.00863367 Iteration 4 RMS(Cart)= 0.00855774 RMS(Int)= 0.00163262 Iteration 5 RMS(Cart)= 0.00046465 RMS(Int)= 0.00156823 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00156823 ITry= 2 IFail=0 DXMaxC= 2.62D+00 DCOld= 3.05D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53321 0.00034 0.00028 0.00357 0.00362 2.53683 R2 2.58027 0.00142 0.00083 -0.00256 -0.00142 2.57885 R3 2.85351 -0.00073 -0.00237 -0.00132 -0.00356 2.84995 R4 2.90298 0.00008 0.00025 0.01374 0.01253 2.91550 R5 2.07316 0.00008 -0.00041 0.00323 0.00250 2.07566 R6 2.69308 0.00105 -0.00014 0.00585 0.00503 2.69812 R7 2.67168 0.00201 0.00168 0.00216 0.00363 2.67531 R8 2.90573 -0.00153 -0.00276 0.00863 0.00493 2.91067 R9 2.07833 -0.00025 -0.00039 0.00245 0.00182 2.08015 R10 2.66638 -0.00016 -0.00128 0.00130 -0.00011 2.66628 R11 2.83984 -0.00077 -0.00002 0.00624 0.00568 2.84552 R12 2.07626 0.00004 -0.00027 0.00474 0.00400 2.08026 R13 2.71293 0.00064 0.00025 -0.00257 -0.00207 2.71086 R14 2.04986 -0.00005 -0.00031 0.00327 0.00264 2.05250 R15 2.71815 -0.00036 -0.00204 0.01257 0.00928 2.72742 R16 1.84974 -0.00039 0.00055 -0.00165 -0.00094 1.84880 R17 1.83299 0.00007 0.00016 -0.00091 -0.00066 1.83233 R18 2.54443 -0.00075 0.00078 0.01407 0.01344 2.55786 R19 2.28662 0.00096 0.00003 0.00470 0.00427 2.29089 R20 2.72764 -0.00103 -0.00044 0.00959 0.00819 2.73583 R21 2.06212 0.00037 0.00015 0.00758 0.00698 2.06910 R22 2.06888 -0.00008 -0.00073 -0.00036 -0.00105 2.06783 R23 2.05909 -0.00043 -0.00075 0.00824 0.00666 2.06576 R24 2.90087 0.00182 0.00174 -0.00105 -0.00049 2.90038 R25 2.06580 -0.00011 -0.00056 0.02112 0.01845 2.08425 R26 2.71094 -0.00197 -0.00334 0.01870 0.01452 2.72545 R27 2.87536 0.00053 -0.00087 0.02149 0.01847 2.89383 R28 2.92634 -0.00096 -0.00020 -0.00228 -0.00129 2.92505 R29 2.06547 0.00025 0.00053 0.00139 0.00178 2.06725 R30 2.66342 0.00087 0.00171 -0.00093 0.00219 2.66562 R31 2.68935 0.00140 -0.00397 0.00474 0.00030 2.68965 R32 2.89170 0.00166 0.00224 -0.01377 -0.01007 2.88164 R33 2.07543 0.00010 -0.00043 0.01912 0.01678 2.09221 R34 2.68608 0.00023 -0.00001 -0.01016 -0.00915 2.67693 R35 2.96640 -0.00085 -0.00153 -0.02338 -0.02449 2.94191 R36 2.06477 0.00011 -0.00056 0.01245 0.01065 2.07541 R37 2.70275 0.00014 0.00039 0.00420 0.00417 2.70693 R38 2.05223 0.00052 0.00060 -0.00229 -0.00146 2.05077 R39 2.71676 0.00055 -0.00427 0.01442 0.00871 2.72547 R40 1.82749 0.00389 0.00334 0.01537 0.01718 1.84467 R41 1.84428 -0.00105 -0.00155 -0.00488 -0.00595 1.83834 R42 2.52845 -0.00141 -0.00159 0.01731 0.01399 2.54244 R43 2.29283 -0.00067 -0.00035 0.00833 0.00715 2.29997 R44 2.71950 0.00057 0.00018 0.00059 0.00071 2.72021 R45 2.05955 -0.00006 -0.00047 0.00648 0.00537 2.06492 R46 2.06478 0.00006 -0.00028 0.00703 0.00605 2.07083 R47 2.06519 0.00003 -0.00029 0.00308 0.00249 2.06768 R48 2.90013 -0.00082 0.00172 0.02920 0.03081 2.93094 R49 2.07327 0.00035 -0.00062 0.01199 0.01017 2.08344 R50 2.70288 -0.00070 0.00374 -0.00192 0.00250 2.70538 R51 2.87642 -0.00026 -0.00153 0.00667 0.00448 2.88090 R52 2.92310 0.00081 0.00381 0.01074 0.01251 2.93560 R53 2.06460 0.00013 -0.00003 0.00209 0.00185 2.06646 R54 2.69045 0.00105 0.00355 0.01052 0.01476 2.70521 R55 2.66521 -0.00040 -0.00334 0.00048 -0.00290 2.66230 R56 2.90010 -0.00137 0.00048 -0.00474 -0.00731 2.89279 R57 2.07480 -0.00004 -0.00044 0.00666 0.00556 2.08036 R58 2.68289 -0.00138 -0.00364 -0.00214 -0.00556 2.67733 R59 2.97781 0.00025 -0.00630 -0.00076 -0.00739 2.97042 R60 2.06838 0.00051 -0.00214 0.00970 0.00658 2.07496 R61 2.67505 0.00127 0.00265 0.02634 0.02636 2.70141 R62 2.06113 0.00055 0.00126 0.00345 0.00437 2.06551 R63 2.70069 -0.00061 -0.00039 0.00212 0.00152 2.70220 R64 1.84041 -0.00093 0.00026 -0.00027 0.00001 1.84042 R65 1.83366 0.00231 0.00123 -0.01021 -0.00796 1.82570 R66 2.53950 -0.00004 0.00025 0.00252 0.00252 2.54202 R67 2.28898 0.00023 -0.00101 0.00125 0.00012 2.28910 R68 2.72579 0.00013 0.00040 -0.00134 -0.00081 2.72498 R69 2.06469 0.00000 -0.00038 0.00554 0.00461 2.06930 R70 2.06436 0.00000 -0.00036 0.00537 0.00448 2.06884 R71 2.05876 0.00008 -0.00031 0.00631 0.00537 2.06412 R72 2.92748 -0.00103 -0.00112 0.00977 0.00773 2.93521 R73 2.07106 0.00010 -0.00035 0.00563 0.00472 2.07578 R74 2.70509 0.00019 -0.00068 -0.00141 -0.00157 2.70352 R75 2.92587 -0.00166 -0.00184 0.02054 0.01665 2.94251 R76 2.91506 0.00028 0.00005 -0.00087 -0.00063 2.91443 R77 2.07090 0.00025 -0.00013 0.00554 0.00485 2.07576 R78 2.75414 0.00045 0.00088 -0.00988 -0.00789 2.74626 R79 2.59521 -0.00017 -0.00070 0.00450 0.00335 2.59855 R80 2.90972 -0.00076 -0.00055 0.00434 0.00313 2.91285 R81 2.07554 0.00024 0.00015 0.00254 0.00244 2.07797 R82 2.69113 -0.00005 -0.00023 0.00149 0.00112 2.69225 R83 2.90094 -0.00058 -0.00121 0.01433 0.01129 2.91222 R84 2.07190 0.00002 -0.00059 0.00639 0.00517 2.07707 R85 2.67439 -0.00053 -0.00044 0.00267 0.00196 2.67635 R86 2.07133 -0.00005 -0.00050 0.00771 0.00644 2.07777 R87 1.84426 -0.00012 -0.00008 -0.00171 -0.00162 1.84264 R88 1.83480 0.00006 -0.00005 0.00010 0.00004 1.83485 R89 1.85183 -0.00055 -0.00041 -0.00428 -0.00427 1.84756 R90 2.53114 0.00107 -0.00085 0.00502 0.00367 2.53481 R91 2.28525 -0.00011 0.00042 0.00468 0.00464 2.28989 R92 1.85882 -0.00018 -0.00003 -0.00339 -0.00308 1.85574 A1 2.16727 -0.00008 -0.00030 0.00192 0.00086 2.16813 A2 2.12077 -0.00249 -0.00297 0.01914 0.01382 2.13459 A3 1.99433 0.00256 0.00328 -0.01867 -0.01395 1.98038 A4 1.88353 0.00037 0.00309 -0.00684 -0.00297 1.88057 A5 1.95532 -0.00011 -0.00270 0.02240 0.01696 1.97228 A6 1.99704 -0.00415 -0.00727 0.00112 -0.00612 1.99092 A7 1.89045 -0.00008 0.00131 -0.01639 -0.01327 1.87718 A8 1.84424 0.00079 0.00150 0.00163 0.00287 1.84710 A9 1.88752 0.00335 0.00465 -0.00438 0.00091 1.88843 A10 1.88956 0.00047 -0.00034 0.00778 0.00622 1.89578 A11 1.87007 -0.00009 0.00045 0.01015 0.00959 1.87966 A12 1.97682 -0.00057 -0.00130 -0.00595 -0.00663 1.97020 A13 1.88145 -0.00042 -0.00043 0.00934 0.00799 1.88944 A14 1.89072 0.00041 -0.00176 0.01001 0.00745 1.89818 A15 1.95217 0.00021 0.00333 -0.02962 -0.02340 1.92877 A16 1.92686 0.00055 -0.00071 0.01218 0.01015 1.93702 A17 1.86831 0.00015 0.00299 -0.00479 -0.00126 1.86706 A18 1.85617 -0.00047 -0.00137 -0.00452 -0.00547 1.85070 A19 1.91280 -0.00015 0.00020 -0.00002 0.00025 1.91305 A20 1.97234 -0.00043 -0.00262 0.00338 0.00042 1.97276 A21 1.92394 0.00038 0.00176 -0.00669 -0.00430 1.91965 A22 2.12445 0.00003 -0.00043 0.00142 0.00082 2.12527 A23 2.05704 0.00010 0.00025 -0.00216 -0.00166 2.05538 A24 2.10022 -0.00013 0.00062 0.00010 0.00076 2.10099 A25 2.03870 -0.00068 -0.00183 0.01514 0.01141 2.05010 A26 2.10273 0.00340 0.00242 0.02912 0.02862 2.13136 A27 1.86228 -0.00012 0.00281 -0.04139 -0.03444 1.82785 A28 1.88050 0.00005 0.00047 -0.00306 -0.00228 1.87822 A29 2.09098 -0.00022 -0.00173 0.00142 -0.00198 2.08900 A30 2.10034 0.00026 0.00159 -0.00022 -0.00014 2.10020 A31 2.09170 -0.00003 -0.00010 0.00096 -0.00077 2.09092 A32 2.15553 -0.00152 -0.00303 -0.00617 -0.00859 2.14694 A33 1.82680 0.00019 0.00011 0.01199 0.01090 1.83770 A34 1.93946 -0.00014 0.00040 -0.01028 -0.00886 1.93060 A35 1.95226 -0.00081 -0.00086 0.00110 0.00011 1.95237 A36 1.90289 0.00027 0.00053 0.00533 0.00533 1.90823 A37 1.92310 0.00030 0.00030 -0.00304 -0.00245 1.92066 A38 1.91711 0.00022 -0.00042 -0.00427 -0.00429 1.91282 A39 1.89810 -0.00174 -0.00109 0.01466 0.01206 1.91017 A40 1.90787 -0.00007 -0.00060 0.03280 0.02272 1.93058 A41 1.94405 0.00300 0.00408 -0.03940 -0.02834 1.91571 A42 1.92241 0.00068 -0.00374 0.02398 0.01879 1.94120 A43 1.84080 0.00025 0.00261 -0.01732 -0.01390 1.82689 A44 1.94920 -0.00211 -0.00131 -0.01512 -0.01259 1.93662 A45 1.93003 0.00118 0.00224 -0.00900 -0.00468 1.92535 A46 1.97289 -0.00020 -0.00096 -0.00939 -0.01207 1.96082 A47 1.86641 -0.00214 -0.00379 0.02775 0.02108 1.88749 A48 1.84160 -0.00074 -0.00339 -0.01368 -0.01520 1.82640 A49 1.89869 -0.00035 0.00385 -0.01474 -0.00964 1.88905 A50 1.95404 0.00233 0.00246 0.01748 0.01911 1.97315 A51 1.91808 -0.00053 -0.00206 -0.00731 -0.00983 1.90825 A52 1.88406 0.00082 0.00211 0.00471 0.00807 1.89213 A53 1.96770 -0.00123 -0.00111 -0.00733 -0.00892 1.95878 A54 1.89813 -0.00077 -0.00157 0.00201 0.00063 1.89876 A55 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0.04329 -0.05700 -0.00722 -2.91366 D128 1.25497 -0.00042 0.04910 -0.02083 0.03071 1.28568 D129 1.28774 0.00027 -0.00118 0.10697 0.09241 1.38016 D130 -0.78014 0.00069 0.00508 0.12679 0.11835 -0.66179 D131 -2.83642 0.00042 0.00908 0.13137 0.12612 -2.71030 D132 2.48510 0.00003 -0.04638 0.15433 0.09192 2.57701 D133 -0.72086 0.00056 -0.03107 -0.07264 -0.09616 -0.81702 D134 -1.73365 -0.00034 -0.05182 0.17676 0.10670 -1.62696 D135 1.34357 0.00019 -0.03650 -0.05020 -0.08137 1.26220 D136 0.35278 -0.00004 -0.05708 0.17683 0.10191 0.45469 D137 -2.85318 0.00049 -0.04177 -0.05013 -0.08616 -2.93934 D138 1.53046 0.00000 0.02714 -0.22460 -0.17298 1.35748 D139 -0.53373 0.00013 0.03246 -0.20368 -0.15045 -0.68418 D140 -2.65670 -0.00011 0.02808 -0.23507 -0.18450 -2.84120 D141 -0.51389 -0.00022 0.02963 -0.18852 -0.13525 -0.64914 D142 -2.57808 -0.00009 0.03495 -0.16760 -0.11272 -2.69080 D143 1.58213 -0.00033 0.03057 -0.19899 -0.14677 1.43536 D144 -2.63902 0.00016 0.03104 -0.22963 -0.17255 -2.81157 D145 1.57998 0.00029 0.03636 -0.20871 -0.15003 1.42995 D146 -0.54299 0.00004 0.03198 -0.24010 -0.18407 -0.72707 D147 -0.59599 0.00071 -0.03729 0.03677 -0.00056 -0.59655 D148 -2.70363 0.00059 -0.03522 0.04981 0.01301 -2.69062 D149 1.50272 0.00086 -0.03457 0.06054 0.02246 1.52518 D150 -2.47324 -0.00042 0.01805 -0.23197 -0.19299 -2.66622 D151 -0.35690 -0.00008 0.02163 -0.22005 -0.17611 -0.53300 D152 1.65472 -0.00006 0.02038 -0.23363 -0.18792 1.46680 D153 0.95719 0.00040 0.02376 0.24777 0.24619 1.20338 D154 3.04381 -0.00025 0.02702 0.22317 0.22622 -3.01316 D155 -1.16614 -0.00085 0.01632 0.20165 0.19605 -0.97009 D156 3.01425 0.00019 0.01742 0.23193 0.22640 -3.04254 D157 -1.18231 -0.00046 0.02068 0.20733 0.20642 -0.97589 D158 0.89092 -0.00106 0.00998 0.18581 0.17625 1.06717 D159 -1.19011 0.00062 0.02358 0.26272 0.26159 -0.92852 D160 0.89651 -0.00003 0.02684 0.23812 0.24162 1.13813 D161 2.96975 -0.00063 0.01614 0.21660 0.21145 -3.10199 D162 1.09379 0.00054 0.00709 0.02379 0.03268 1.12647 D163 -3.05502 -0.00064 0.00211 -0.06175 -0.05809 -3.11311 D164 -1.00064 0.00010 0.00582 -0.02156 -0.01312 -1.01377 D165 -2.37838 -0.00089 -0.06446 -0.19036 -0.23313 -2.61151 D166 -0.31754 -0.00028 -0.06015 -0.12492 -0.16949 -0.48703 D167 1.79605 -0.00015 -0.06747 -0.17950 -0.22763 1.56842 D168 1.82769 -0.00137 -0.06944 -0.24224 -0.28622 1.54147 D169 -2.39466 -0.00075 -0.06513 -0.17681 -0.22258 -2.61724 D170 -0.28106 -0.00062 -0.07245 -0.23138 -0.28072 -0.56178 D171 -0.28185 -0.00326 -0.05436 -0.26087 -0.28958 -0.57143 D172 1.77899 -0.00265 -0.05005 -0.19544 -0.22594 1.55305 D173 -2.39060 -0.00251 -0.05736 -0.25001 -0.28407 -2.67468 D174 2.27120 -0.00041 -0.17134 -0.57604 -0.69645 1.57475 D175 0.14681 -0.00161 -0.17723 -0.53133 -0.64974 -0.50293 D176 -1.95603 -0.00179 -0.17087 -0.53474 -0.65115 -2.60719 D177 2.70559 0.00052 0.01159 -0.46941 -0.41005 2.29555 D178 -1.49697 0.00088 0.01165 -0.41473 -0.36220 -1.85917 D179 0.63089 0.00033 0.00732 -0.39198 -0.34570 0.28519 D180 3.09295 0.00027 0.01283 -0.13134 -0.10535 2.98761 D181 0.01721 -0.00030 -0.00276 0.10108 0.08820 0.10541 D182 -1.07231 0.00002 0.00508 -0.02497 -0.01739 -1.08971 D183 1.03378 0.00005 0.00522 -0.02660 -0.01872 1.01506 D184 3.12199 -0.00005 0.00469 -0.02753 -0.02008 3.10191 D185 -2.58727 0.00003 0.00467 0.06475 0.06258 -2.52468 D186 1.57532 0.00049 0.00767 0.00791 0.01495 1.59027 D187 -0.51095 0.00049 0.00787 -0.00604 0.00275 -0.50821 D188 1.68334 -0.00064 -0.00074 0.08081 0.07215 1.75550 D189 -0.43726 -0.00018 0.00227 0.02397 0.02452 -0.41274 D190 -2.52353 -0.00018 0.00246 0.01001 0.01232 -2.51121 D191 -0.52978 -0.00023 0.00512 0.05030 0.05025 -0.47953 D192 -2.65039 0.00023 0.00812 -0.00654 0.00262 -2.64777 D193 1.54653 0.00023 0.00832 -0.02050 -0.00959 1.53694 D194 -0.67408 0.00037 -0.00373 0.02928 0.02286 -0.65122 D195 -2.72149 0.00021 -0.00690 0.05051 0.03907 -2.68242 D196 1.56728 -0.00063 -0.00935 0.04422 0.03101 1.59828 D197 2.42662 0.00076 -0.00551 0.49119 0.43658 2.86320 D198 -0.74012 0.00050 -0.00362 0.32640 0.28962 -0.45050 D199 -1.78601 0.00022 -0.00500 0.46359 0.41252 -1.37349 D200 1.33044 -0.00004 -0.00312 0.29880 0.26556 1.59599 D201 0.18508 0.00128 -0.00011 0.46073 0.41504 0.60013 D202 -2.98166 0.00102 0.00178 0.29594 0.26808 -2.71358 D203 1.61382 0.00002 -0.00572 -0.05130 -0.05226 1.56156 D204 -0.48193 0.00020 -0.00641 -0.05013 -0.05149 -0.53342 D205 -2.55363 0.00005 -0.00706 -0.04177 -0.04482 -2.59845 D206 -0.45116 0.00009 -0.00534 -0.05676 -0.05650 -0.50766 D207 -2.54691 0.00028 -0.00602 -0.05559 -0.05573 -2.60264 D208 1.66458 0.00012 -0.00668 -0.04722 -0.04906 1.61552 D209 -2.55160 -0.00035 -0.00730 -0.05330 -0.05547 -2.60706 D210 1.63584 -0.00017 -0.00799 -0.05213 -0.05469 1.58114 D211 -0.43586 -0.00033 -0.00864 -0.04376 -0.04803 -0.48389 D212 1.16295 -0.00038 0.00614 -0.02134 -0.01375 1.14920 D213 -0.92873 -0.00001 0.00748 -0.02618 -0.01631 -0.94504 D214 -2.96646 0.00012 0.00752 -0.01871 -0.00972 -2.97618 D215 0.58355 0.00032 -0.00130 0.04673 0.04048 0.62403 D216 2.72116 -0.00023 -0.00305 0.04737 0.03949 2.76064 D217 -1.52927 -0.00026 -0.00227 0.04339 0.03714 -1.49213 D218 -0.61581 -0.00002 0.00400 0.11591 0.10879 -0.50702 D219 1.41402 0.00023 0.00554 0.10919 0.10383 1.51785 D220 -2.86465 0.00067 0.00753 0.09594 0.09434 -2.77030 D221 1.47351 -0.00026 0.00429 0.10941 0.10285 1.57636 D222 -2.77984 -0.00001 0.00583 0.10270 0.09789 -2.68195 D223 -0.77532 0.00043 0.00782 0.08944 0.08840 -0.68692 D224 -2.70139 -0.00018 0.00636 0.09939 0.09613 -2.60527 D225 -0.67156 0.00008 0.00790 0.09268 0.09116 -0.58039 D226 1.33296 0.00051 0.00989 0.07942 0.08168 1.41464 D227 -2.90710 -0.00004 -0.02854 0.00692 -0.02167 -2.92877 D228 -0.77883 -0.00010 -0.03106 0.03939 0.00373 -0.77510 D229 1.32079 -0.00008 -0.02886 0.02548 -0.00591 1.31489 D230 -1.00875 0.00029 0.00070 -0.14568 -0.13069 -1.13944 D231 1.08048 0.00039 -0.00119 -0.11039 -0.10063 0.97985 D232 -3.12777 0.00051 0.00250 -0.13734 -0.12131 3.03410 D233 -3.03887 0.00021 0.00111 -0.14233 -0.12686 3.11746 D234 -0.94964 0.00030 -0.00078 -0.10704 -0.09680 -1.04643 D235 1.12530 0.00043 0.00291 -0.13399 -0.11748 1.00782 D236 1.20462 0.00025 0.00119 -0.15159 -0.13529 1.06933 D237 -2.98933 0.00034 -0.00070 -0.11630 -0.10523 -3.09456 D238 -0.91440 0.00047 0.00300 -0.14325 -0.12591 -1.04031 D239 1.08977 0.00030 0.00945 -0.13758 -0.11520 0.97457 D240 -1.12050 0.00069 0.01032 -0.16183 -0.13449 -1.25499 D241 3.10940 0.00064 0.00990 -0.15934 -0.13351 2.97589 D242 -0.03133 0.00138 0.01185 -0.06094 -0.04167 -0.07300 D243 3.13507 0.00168 0.01005 0.10097 0.09960 -3.04851 Item Value Threshold Converged? Maximum Force 0.004145 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 2.623403 0.001800 NO RMS Displacement 0.552012 0.001200 NO Predicted change in Energy=-4.533058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:07:42 2014, MaxMem= 1048576000 cpu: 5.4 (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 -7.532681 -0.506568 1.162016 2 6 0 -6.165293 -0.044254 -0.739173 3 6 0 -6.866719 1.324894 -0.856320 4 6 0 -8.356381 1.145691 -0.508194 5 6 0 -8.524672 0.276946 0.710145 6 1 0 -6.794420 1.649187 -1.905746 7 1 0 -8.761995 2.148802 -0.305561 8 1 0 -9.444972 0.310774 1.285985 9 1 0 -6.621897 -0.718547 -1.476262 10 8 0 -6.321910 -0.643140 0.547440 11 8 0 -4.783885 -0.013605 -1.047423 12 8 0 -6.314388 2.299514 0.001455 13 1 0 -5.526078 2.631060 -0.473732 14 8 0 -8.973703 0.594673 -1.680011 15 1 0 -9.823770 0.212987 -1.411907 16 6 0 -7.670905 -1.343151 2.409206 17 8 0 -7.079241 -2.559039 2.469916 18 8 0 -8.378830 -0.971423 3.320411 19 6 0 -6.522051 -3.223806 1.310793 20 1 0 -6.561622 -4.292830 1.544175 21 1 0 -7.129705 -3.024097 0.422960 22 1 0 -5.488971 -2.919019 1.124164 23 6 0 -2.537357 -0.538236 -0.459519 24 6 0 -1.051910 1.339723 -0.551981 25 6 0 -2.019421 1.990626 0.465933 26 6 0 -3.456548 1.784070 -0.000229 27 6 0 -3.780443 0.262073 -0.047329 28 1 0 -2.028647 -0.916959 0.442839 29 1 0 -1.809132 3.076993 0.502856 30 1 0 -4.149142 2.253773 0.711016 31 1 0 -4.101923 -0.053973 0.939823 32 1 0 -0.773480 2.060889 -1.325997 33 8 0 -1.651301 0.274478 -1.256061 34 8 0 0.128857 0.954076 0.142898 35 8 0 -1.925956 1.397520 1.748964 36 1 0 -1.012989 1.053070 1.775904 37 8 0 -3.653270 2.432574 -1.262228 38 1 0 -3.736233 1.743597 -1.943976 39 6 0 -2.961152 -1.796364 -1.222767 40 8 0 -2.572822 -1.828422 -2.510510 41 8 0 -3.602117 -2.678450 -0.682023 42 6 0 -2.950828 -3.007402 -3.244815 43 1 0 -2.562255 -2.854536 -4.254592 44 1 0 -2.508791 -3.900939 -2.789781 45 1 0 -4.039925 -3.111613 -3.259424 46 6 0 2.539272 1.051634 -0.396198 47 6 0 3.629952 -0.755814 0.585773 48 6 0 2.847777 -1.517662 -0.519219 49 6 0 1.376668 -1.162815 -0.288431 50 6 0 1.176533 0.354601 -0.646472 51 1 0 3.221407 0.783023 -1.219649 52 1 0 2.987045 -2.599712 -0.371891 53 1 0 0.692296 -1.738571 -0.925451 54 1 0 0.916104 0.474927 -1.701170 55 1 0 3.554847 -1.259213 1.553625 56 8 0 3.053249 0.530643 0.834229 57 8 0 4.980330 -0.670767 0.193283 58 8 0 3.219454 -1.141603 -1.833640 59 1 0 4.149489 -1.407365 -1.947209 60 8 0 1.134762 -1.533576 1.070816 61 1 0 1.322118 -0.778200 1.643261 62 6 0 2.466152 2.574353 -0.386108 63 8 0 3.355840 3.135940 0.452094 64 8 0 1.870841 3.184878 -1.246464 65 6 0 3.470191 4.570299 0.357751 66 1 0 3.822119 4.856790 -0.638821 67 1 0 2.499556 5.040479 0.545753 68 1 0 4.193577 4.854063 1.125399 69 6 0 7.074427 -1.606942 0.975735 70 6 0 8.015842 0.011366 -0.566721 71 6 0 7.389660 1.226743 0.146930 72 6 0 6.557145 0.833309 1.383089 73 6 0 5.945532 -0.574345 1.243915 74 1 0 7.402620 -1.984790 1.953553 75 1 0 6.733285 1.734389 -0.574612 76 1 0 7.256481 0.786076 2.229729 77 1 0 5.448489 -0.880632 2.175609 78 1 0 7.327019 -0.378641 -1.328294 79 8 0 8.258085 -1.045832 0.400548 80 8 0 9.211406 0.298163 -1.182563 81 1 0 9.677481 0.944291 -0.620353 82 8 0 8.452212 2.095427 0.529123 83 1 0 8.084372 2.753325 1.141189 84 8 0 5.641597 1.869250 1.690326 85 1 0 5.100599 2.040428 0.894154 86 6 0 6.582784 -2.837499 0.158050 87 8 0 7.568816 -3.571898 -0.378283 88 8 0 5.436106 -3.228989 0.143216 89 1 0 8.409120 -3.105636 -0.176176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1312361 0.0213280 0.0200891 Leave Link 202 at Sat Mar 29 12:07:42 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 7661.5647626395 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 12:07:42 2014, MaxMem= 1048576000 cpu: 0.7 (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= 9.78D-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= 692 693 693 712 720 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:07:48 2014, MaxMem= 1048576000 cpu: 42.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:07:48 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.021951 -0.044496 0.072935 Rot= 0.999976 0.006572 0.001532 -0.001670 Ang= 0.80 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= -2856.82964879555 Leave Link 401 at Sat Mar 29 12:07:59 2014, MaxMem= 1048576000 cpu: 90.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2855.52718155470 DIIS: error= 2.66D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.52718155470 IErMin= 1 ErrMin= 2.66D-02 ErrMax= 2.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-01 BMatP= 7.25D-01 IDIUse=3 WtCom= 7.34D-01 WtEn= 2.66D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.26D-03 MaxDP=1.55D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 2.24D-03 CP: 9.81D-01 E= -2855.91658379214 Delta-E= -0.389402237444 Rises=F Damp=F DIIS: error= 1.85D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2855.91658379214 IErMin= 2 ErrMin= 1.85D-02 ErrMax= 1.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D+00 BMatP= 7.25D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.91D-03 MaxDP=2.06D-01 DE=-3.89D-01 OVMax= 2.62D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.60D-03 CP: 9.87D-01 4.17D-01 E= -2854.57680779474 Delta-E= 1.339775997400 Rises=F Damp=F DIIS: error= 3.65D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2855.91658379214 IErMin= 2 ErrMin= 1.85D-02 ErrMax= 3.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D+00 BMatP= 7.25D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.682D+00 0.318D+00 Coeff: 0.000D+00 0.682D+00 0.318D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=1.34D-01 DE= 1.34D+00 OVMax= 1.75D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 6.90D-04 CP: 9.79D-01 6.82D-01 4.25D-01 E= -2856.84022474706 Delta-E= -2.263416952315 Rises=F Damp=F DIIS: error= 5.87D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.84022474706 IErMin= 4 ErrMin= 5.87D-03 ErrMax= 5.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 7.25D-01 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.87D-02 Coeff-Com: 0.360D-01 0.284D+00 0.134D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.339D-01 0.268D+00 0.126D+00 0.572D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.01D-04 MaxDP=3.19D-02 DE=-2.26D+00 OVMax= 4.93D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 3.07D-04 CP: 9.81D-01 7.27D-01 3.74D-01 4.81D-01 E= -2856.90620121937 Delta-E= -0.065976472311 Rises=F Damp=F DIIS: error= 4.37D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.90620121937 IErMin= 5 ErrMin= 4.37D-03 ErrMax= 4.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-02 BMatP= 1.10D-01 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.37D-02 Coeff-Com: -0.156D-02 0.730D-01 0.131D-01 0.368D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.197D+00 0.803D+00 Coeff: -0.150D-02 0.698D-01 0.125D-01 0.360D+00 0.559D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=1.81D-02 DE=-6.60D-02 OVMax= 2.88D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 9.98D-05 CP: 9.81D-01 7.33D-01 3.71D-01 6.08D-01 5.14D-01 E= -2856.92722715651 Delta-E= -0.021025937143 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.92722715651 IErMin= 6 ErrMin= 1.20D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-03 BMatP= 3.03D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: -0.617D-03 0.151D-01-0.528D-02 0.146D+00 0.308D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.130D-01 0.987D+00 Coeff: -0.610D-03 0.149D-01-0.522D-02 0.144D+00 0.305D+00 0.542D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=5.21D-03 DE=-2.10D-02 OVMax= 9.53D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 2.84D-05 CP: 9.81D-01 7.29D-01 3.72D-01 6.23D-01 5.85D-01 CP: 4.75D-01 E= -2856.92904605431 Delta-E= -0.001818897799 Rises=F Damp=F DIIS: error= 4.16D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.92904605431 IErMin= 7 ErrMin= 4.16D-04 ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 2.34D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.16D-03 Coeff-Com: -0.237D-03 0.232D-02-0.440D-02 0.496D-01 0.119D+00 0.294D+00 Coeff-Com: 0.540D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.236D-03 0.231D-02-0.439D-02 0.494D-01 0.119D+00 0.293D+00 Coeff: 0.541D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.93D-03 DE=-1.82D-03 OVMax= 2.92D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 9.57D-06 CP: 9.81D-01 7.30D-01 3.71D-01 6.23D-01 5.88D-01 CP: 5.39D-01 5.59D-01 E= -2856.92916266176 Delta-E= -0.000116607447 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.92916266176 IErMin= 8 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.199D-03 0.285D-03-0.257D-02 0.207D-01 0.518D-01 0.149D+00 Coeff-Com: 0.352D+00 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.725D-01 0.927D+00 Coeff: -0.199D-03 0.285D-03-0.257D-02 0.206D-01 0.517D-01 0.149D+00 Coeff: 0.351D+00 0.430D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=7.00D-04 DE=-1.17D-04 OVMax= 1.02D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2856.92891504095 Delta-E= 0.000247620808 Rises=F Damp=F DIIS: error= 8.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92891504095 IErMin= 1 ErrMin= 8.51D-05 ErrMax= 8.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-06 BMatP= 8.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=7.00D-04 DE= 2.48D-04 OVMax= 7.74D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.92891774037 Delta-E= -0.000002699417 Rises=F Damp=F DIIS: error= 9.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.92891774037 IErMin= 1 ErrMin= 8.51D-05 ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 8.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D+00 0.550D+00 Coeff: 0.450D+00 0.550D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=7.76D-04 DE=-2.70D-06 OVMax= 1.00D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 1.00D+00 9.76D-01 E= -2856.92891963478 Delta-E= -0.000001894412 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.92891963478 IErMin= 3 ErrMin= 7.87D-05 ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01 0.439D+00 0.543D+00 Coeff: 0.180D-01 0.439D+00 0.543D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=3.63D-04 DE=-1.89D-06 OVMax= 4.99D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 8.01D-07 CP: 1.00D+00 9.94D-01 5.75D-01 E= -2856.92892272856 Delta-E= -0.000003093775 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.92892272856 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 4.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-02 0.242D+00 0.321D+00 0.441D+00 Coeff: -0.389D-02 0.242D+00 0.321D+00 0.441D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=3.79D-05 DE=-3.09D-06 OVMax= 8.18D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 9.95D-01 5.79D-01 4.91D-01 E= -2856.92892283733 Delta-E= -0.000000108774 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.92892283733 IErMin= 5 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.128D+00 0.172D+00 0.266D+00 0.437D+00 Coeff: -0.307D-02 0.128D+00 0.172D+00 0.266D+00 0.437D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.38D-08 MaxDP=1.08D-05 DE=-1.09D-07 OVMax= 2.83D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 6.34D-08 CP: 1.00D+00 9.95D-01 5.78D-01 5.07D-01 6.20D-01 E= -2856.92892284203 Delta-E= -0.000000004698 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.92892284203 IErMin= 6 ErrMin= 4.33D-07 ErrMax= 4.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 5.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.460D-01 0.620D-01 0.102D+00 0.239D+00 0.553D+00 Coeff: -0.129D-02 0.460D-01 0.620D-01 0.102D+00 0.239D+00 0.553D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=2.69D-06 DE=-4.70D-09 OVMax= 7.87D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 9.95D-01 5.78D-01 5.06D-01 6.63D-01 CP: 7.72D-01 E= -2856.92892284187 Delta-E= 0.000000000162 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.92892284203 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-11 BMatP= 3.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03 0.779D-02 0.105D-01 0.196D-01 0.725D-01 0.333D+00 Coeff-Com: 0.557D+00 Coeff: -0.287D-03 0.779D-02 0.105D-01 0.196D-01 0.725D-01 0.333D+00 Coeff: 0.557D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.01D-06 DE= 1.62D-10 OVMax= 1.72D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 6.96D-09 CP: 1.00D+00 9.95D-01 5.78D-01 5.07D-01 6.65D-01 CP: 8.39D-01 7.08D-01 E= -2856.92892284240 Delta-E= -0.000000000538 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.92892284240 IErMin= 8 ErrMin= 6.70D-08 ErrMax= 6.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-12 BMatP= 6.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04-0.223D-02-0.302D-02-0.345D-02 0.763D-02 0.120D+00 Coeff-Com: 0.337D+00 0.544D+00 Coeff: 0.149D-04-0.223D-02-0.302D-02-0.345D-02 0.763D-02 0.120D+00 Coeff: 0.337D+00 0.544D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=5.00D-07 DE=-5.38D-10 OVMax= 4.70D-07 SCF Done: E(RB3LYP) = -2856.92892284 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0087 KE= 2.832220535851D+03 PE=-2.201614285191D+04 EE= 8.665428630580D+03 Leave Link 502 at Sat Mar 29 12:14:41 2014, MaxMem= 1048576000 cpu: 3200.0 (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 12:14:41 2014, MaxMem= 1048576000 cpu: 6.1 (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 12:14:42 2014, MaxMem= 1048576000 cpu: 0.2 (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 12:16:31 2014, MaxMem= 1048576000 cpu: 876.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.54730409D+00 8.41825232D-01-1.20844072D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003401470 -0.001794659 -0.002489638 2 6 0.002767418 0.000950997 -0.000583857 3 6 -0.003385410 -0.003812991 0.000678621 4 6 0.002097859 0.002447207 0.000316091 5 6 0.000613642 0.000634934 0.002280448 6 1 -0.001296559 -0.002987235 0.000975929 7 1 0.000493831 -0.001087019 0.000518719 8 1 0.000832395 0.000549623 -0.000589900 9 1 0.001940537 0.000760271 -0.000656879 10 8 0.003151775 0.006743367 -0.000033366 11 8 -0.003792253 0.001722914 -0.000210006 12 8 0.002644687 0.002206197 -0.003566546 13 1 -0.003702479 0.002537400 0.000857387 14 8 0.000131254 -0.001583576 -0.000487181 15 1 -0.000499900 -0.000340641 -0.000136070 16 6 -0.010723986 -0.005123307 -0.001496948 17 8 0.002956897 0.004341957 -0.001789613 18 8 0.004944209 -0.000377874 -0.000473014 19 6 -0.000794198 -0.000919169 0.000772624 20 1 -0.000556824 0.002314761 0.000957557 21 1 0.001031456 -0.001610905 0.000223747 22 1 -0.002112371 -0.000150449 0.000750066 23 6 0.009343050 -0.006629723 -0.004017582 24 6 0.003153467 0.004608468 -0.008391098 25 6 0.001736681 0.005596505 -0.000252644 26 6 -0.000595726 -0.002116509 0.000408547 27 6 -0.007591130 0.007062965 -0.002372098 28 1 0.000484838 0.005330146 -0.003715256 29 1 0.000765102 -0.004903262 0.001172680 30 1 0.007612629 -0.002490953 0.000741789 31 1 -0.003654877 -0.002359005 0.000146505 32 1 -0.001352924 -0.000562263 -0.000531697 33 8 -0.003135304 -0.009091386 0.004724306 34 8 0.001556879 -0.005034728 0.006635501 35 8 0.008515354 -0.002748790 -0.001074936 36 1 -0.001248419 0.000535851 0.006018173 37 8 -0.005896145 0.000625998 0.001597435 38 1 0.000614495 -0.000488668 0.001691340 39 6 -0.004290497 -0.006419813 -0.003180821 40 8 0.001376598 0.002918656 0.006726694 41 8 0.005829566 0.004424906 -0.001908612 42 6 -0.000199401 -0.000165358 0.000571693 43 1 -0.000641940 -0.000383735 0.001729522 44 1 -0.000892049 0.001459250 -0.000743492 45 1 0.000877359 -0.000269249 -0.000109070 46 6 -0.014502799 0.010261405 0.013079988 47 6 0.005896473 -0.000797946 0.003862738 48 6 -0.002419881 -0.009110136 0.004132473 49 6 -0.000786420 0.005229543 -0.003183913 50 6 0.000280558 0.005656252 -0.000888828 51 1 -0.005928542 0.005374214 0.003097670 52 1 0.001138007 0.005052706 0.001198388 53 1 0.003615560 -0.002229454 0.004286817 54 1 0.000717251 -0.004871313 -0.000097979 55 1 0.001123697 -0.003846455 -0.003774310 56 8 0.009070703 -0.002103097 -0.006515187 57 8 -0.001543668 0.018469285 -0.004512778 58 8 0.007865033 -0.006978193 -0.005442927 59 1 -0.002229654 -0.000162998 0.000375877 60 8 -0.017391890 0.000017702 -0.005404282 61 1 0.000780827 0.005594194 -0.000914397 62 6 0.012895420 -0.008064163 -0.017668191 63 8 -0.002675880 0.001185899 0.004804672 64 8 -0.009037516 0.003016125 0.005291912 65 6 0.000024478 0.002244727 0.000626021 66 1 -0.000601292 -0.000166468 0.001217372 67 1 0.001784033 -0.000700492 -0.000288460 68 1 -0.001202327 -0.000736041 -0.001166816 69 6 -0.000134642 0.004699148 -0.004325866 70 6 0.002732663 -0.005415488 0.001145102 71 6 0.001917215 -0.000332984 0.000344975 72 6 -0.000288681 -0.000422854 -0.002230719 73 6 -0.006085389 -0.009496758 -0.000049084 74 1 -0.000055983 -0.002468495 -0.001765124 75 1 -0.000602106 0.000356192 -0.001063468 76 1 -0.001139862 -0.000892622 -0.001345056 77 1 0.001868330 0.005555912 -0.000029841 78 1 0.000299983 0.000975514 0.000299483 79 8 -0.000678271 -0.001848517 0.002728758 80 8 -0.001364061 0.000625230 -0.001062209 81 1 -0.001323504 0.000340308 0.000596878 82 8 0.000177929 -0.001179929 -0.001382637 83 1 -0.000366763 0.000072721 -0.000681106 84 8 0.004446271 -0.002829848 -0.001994533 85 1 -0.004351657 -0.002423530 0.009066157 86 6 -0.009147222 -0.010517539 0.016241926 87 8 0.008935662 0.008205864 0.000094679 88 8 0.006720336 0.000369101 -0.001847631 89 1 -0.000943474 -0.000027830 -0.006541595 ------------------------------------------------------------------- Cartesian Forces: Max 0.018469285 RMS 0.004440548 Leave Link 716 at Sat Mar 29 12:16:31 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 0.016397012 RMS 0.003913613 Search for a local minimum. Step number 43 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39136D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 33 35 38 39 40 43 41 DE= 3.98D-02 DEPred=-4.53D-03 R=-8.79D+00 Trust test=-8.79D+00 RLast= 2.46D+00 DXMaxT set to 4.24D-01 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 ITU= 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93273. Iteration 1 RMS(Cart)= 0.43708110 RMS(Int)= 0.04799391 Iteration 2 RMS(Cart)= 0.25181664 RMS(Int)= 0.01501875 Iteration 3 RMS(Cart)= 0.02867663 RMS(Int)= 0.00201141 Iteration 4 RMS(Cart)= 0.00272395 RMS(Int)= 0.00009855 Iteration 5 RMS(Cart)= 0.00000213 RMS(Int)= 0.00009854 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009854 ITry= 1 IFail=0 DXMaxC= 3.09D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53683 -0.00206 -0.00302 0.00000 -0.00303 2.53380 R2 2.57885 0.00053 0.00238 0.00000 0.00238 2.58123 R3 2.84995 0.00045 0.00029 0.00000 0.00029 2.85025 R4 2.91550 0.00041 -0.01137 0.00000 -0.01136 2.90414 R5 2.07566 -0.00083 -0.00285 0.00000 -0.00285 2.07281 R6 2.69812 -0.00147 -0.00488 0.00000 -0.00487 2.69325 R7 2.67531 -0.00479 -0.00124 0.00000 -0.00124 2.67407 R8 2.91067 -0.00308 -0.00812 0.00000 -0.00812 2.90255 R9 2.08015 -0.00190 -0.00219 0.00000 -0.00219 2.07795 R10 2.66628 0.00122 -0.00154 0.00000 -0.00154 2.66474 R11 2.84552 -0.00248 -0.00532 0.00000 -0.00533 2.84019 R12 2.08026 -0.00108 -0.00407 0.00000 -0.00407 2.07619 R13 2.71086 0.00141 0.00225 0.00000 0.00225 2.71311 R14 2.05250 -0.00100 -0.00285 0.00000 -0.00285 2.04964 R15 2.72742 0.00176 -0.01125 0.00000 -0.01125 2.71617 R16 1.84880 -0.00254 0.00158 0.00000 0.00158 1.85038 R17 1.83233 0.00053 0.00082 0.00000 0.00082 1.83315 R18 2.55786 -0.00331 -0.01154 0.00000 -0.01154 2.54632 R19 2.29089 -0.00336 -0.00394 0.00000 -0.00394 2.28695 R20 2.73583 -0.00293 -0.00820 0.00000 -0.00820 2.72762 R21 2.06910 -0.00204 -0.00631 0.00000 -0.00631 2.06278 R22 2.06783 -0.00105 0.00005 0.00000 0.00005 2.06788 R23 2.06576 -0.00217 -0.00718 0.00000 -0.00718 2.05858 R24 2.90038 0.00914 0.00268 0.00000 0.00278 2.90316 R25 2.08425 -0.00465 -0.01792 0.00000 -0.01792 2.06632 R26 2.72545 -0.00868 -0.01780 0.00000 -0.01787 2.70758 R27 2.89383 -0.00340 -0.01834 0.00000 -0.01834 2.87549 R28 2.92505 -0.00364 0.00095 0.00000 0.00089 2.92594 R29 2.06725 -0.00034 -0.00098 0.00000 -0.00098 2.06627 R30 2.66562 0.00051 0.00014 0.00000 0.00005 2.66567 R31 2.68965 -0.00683 -0.00535 0.00000 -0.00535 2.68430 R32 2.88164 0.00340 0.01225 0.00000 0.01223 2.89387 R33 2.09221 -0.00463 -0.01620 0.00000 -0.01620 2.07601 R34 2.67693 0.00588 0.00852 0.00000 0.00852 2.68546 R35 2.94191 -0.00271 0.02088 0.00000 0.02101 2.96292 R36 2.07541 -0.00539 -0.01064 0.00000 -0.01064 2.06477 R37 2.70693 -0.00211 -0.00339 0.00000 -0.00339 2.70354 R38 2.05077 0.00190 0.00213 0.00000 0.00213 2.05290 R39 2.72547 -0.01051 -0.01357 0.00000 -0.01357 2.71190 R40 1.84467 -0.00119 -0.01175 0.00000 -0.01175 1.83292 R41 1.83834 -0.00089 0.00356 0.00000 0.00356 1.84190 R42 2.54244 -0.00775 -0.01508 0.00000 -0.01508 2.52736 R43 2.29997 -0.00713 -0.00712 0.00000 -0.00712 2.29286 R44 2.72021 -0.00104 -0.00043 0.00000 -0.00043 2.71978 R45 2.06492 -0.00188 -0.00560 0.00000 -0.00560 2.05931 R46 2.07083 -0.00186 -0.00600 0.00000 -0.00600 2.06483 R47 2.06768 -0.00085 -0.00269 0.00000 -0.00269 2.06499 R48 2.93094 -0.00582 -0.02654 0.00000 -0.02668 2.90426 R49 2.08344 -0.00729 -0.01028 0.00000 -0.01028 2.07316 R50 2.70538 0.00330 0.00244 0.00000 0.00236 2.70775 R51 2.88090 -0.00333 -0.00613 0.00000 -0.00613 2.87477 R52 2.93560 0.00439 -0.00680 0.00000 -0.00671 2.92889 R53 2.06646 -0.00165 -0.00177 0.00000 -0.00177 2.06469 R54 2.70521 0.00661 -0.00923 0.00000 -0.00930 2.69591 R55 2.66230 -0.00125 -0.00156 0.00000 -0.00156 2.66075 R56 2.89279 0.01054 0.00743 0.00000 0.00759 2.90038 R57 2.08036 -0.00466 -0.00574 0.00000 -0.00574 2.07462 R58 2.67733 0.00428 0.00055 0.00000 0.00055 2.67787 R59 2.97042 -0.00351 -0.00115 0.00000 -0.00113 2.96929 R60 2.07496 -0.00357 -0.00888 0.00000 -0.00888 2.06609 R61 2.70141 -0.00465 -0.02120 0.00000 -0.02120 2.68020 R62 2.06551 -0.00061 -0.00246 0.00000 -0.00246 2.06304 R63 2.70220 0.00385 -0.00192 0.00000 -0.00192 2.70029 R64 1.84042 -0.00213 0.00032 0.00000 0.00032 1.84073 R65 1.82570 0.00398 0.00900 0.00000 0.00900 1.83470 R66 2.54202 0.00224 -0.00203 0.00000 -0.00203 2.53999 R67 2.28910 0.00220 -0.00140 0.00000 -0.00140 2.28771 R68 2.72498 0.00061 0.00126 0.00000 0.00126 2.72625 R69 2.06930 -0.00135 -0.00478 0.00000 -0.00478 2.06452 R70 2.06884 -0.00193 -0.00463 0.00000 -0.00463 2.06420 R71 2.06412 -0.00181 -0.00540 0.00000 -0.00540 2.05872 R72 2.93521 0.00722 -0.00864 0.00000 -0.00864 2.92657 R73 2.07578 -0.00074 -0.00485 0.00000 -0.00485 2.07093 R74 2.70352 -0.00323 0.00060 0.00000 0.00058 2.70409 R75 2.94251 -0.00437 -0.01787 0.00000 -0.01787 2.92464 R76 2.91443 -0.00137 0.00065 0.00000 0.00064 2.91507 R77 2.07576 -0.00074 -0.00469 0.00000 -0.00469 2.07106 R78 2.74626 -0.00316 0.00848 0.00000 0.00848 2.75474 R79 2.59855 -0.00193 -0.00402 0.00000 -0.00402 2.59454 R80 2.91285 0.00154 -0.00363 0.00000 -0.00362 2.90923 R81 2.07797 0.00122 -0.00208 0.00000 -0.00208 2.07589 R82 2.69225 -0.00137 -0.00133 0.00000 -0.00133 2.69091 R83 2.91222 -0.00644 -0.01207 0.00000 -0.01204 2.90018 R84 2.07707 -0.00172 -0.00557 0.00000 -0.00557 2.07150 R85 2.67635 -0.00237 -0.00239 0.00000 -0.00239 2.67395 R86 2.07777 -0.00242 -0.00664 0.00000 -0.00664 2.07112 R87 1.84264 -0.00006 0.00140 0.00000 0.00140 1.84405 R88 1.83485 -0.00024 -0.00010 0.00000 -0.00010 1.83474 R89 1.84756 -0.00540 0.00345 0.00000 0.00345 1.85101 R90 2.53481 0.00398 -0.00451 0.00000 -0.00451 2.53030 R91 2.28989 -0.00646 -0.00378 0.00000 -0.00378 2.28610 R92 1.85574 -0.00217 0.00284 0.00000 0.00284 1.85858 A1 2.16813 0.00004 -0.00119 0.00000 -0.00114 2.16699 A2 2.13459 -0.00536 -0.01668 0.00000 -0.01666 2.11793 A3 1.98038 0.00533 0.01720 0.00000 0.01722 1.99760 A4 1.88057 -0.00550 0.00671 0.00000 0.00670 1.88727 A5 1.97228 0.00064 -0.01927 0.00000 -0.01922 1.95307 A6 1.99092 0.00943 -0.00359 0.00000 -0.00361 1.98732 A7 1.87718 0.00352 0.01405 0.00000 0.01403 1.89121 A8 1.84710 -0.00240 -0.00076 0.00000 -0.00075 1.84635 A9 1.88843 -0.00605 0.00509 0.00000 0.00508 1.89351 A10 1.89578 -0.00066 -0.00624 0.00000 -0.00620 1.88958 A11 1.87966 -0.00159 -0.00837 0.00000 -0.00837 1.87128 A12 1.97020 0.00527 0.00452 0.00000 0.00452 1.97472 A13 1.88944 0.00026 -0.00801 0.00000 -0.00801 1.88143 A14 1.89818 -0.00265 -0.00920 0.00000 -0.00921 1.88896 A15 1.92877 -0.00076 0.02607 0.00000 0.02608 1.95485 A16 1.93702 0.00056 -0.01037 0.00000 -0.01036 1.92665 A17 1.86706 -0.00110 0.00499 0.00000 0.00498 1.87204 A18 1.85070 0.00110 0.00336 0.00000 0.00336 1.85406 A19 1.91305 0.00038 0.00002 0.00000 0.00001 1.91306 A20 1.97276 -0.00168 -0.00374 0.00000 -0.00373 1.96903 A21 1.91965 0.00078 0.00626 0.00000 0.00626 1.92591 A22 2.12527 0.00018 -0.00131 0.00000 -0.00129 2.12397 A23 2.05538 0.00044 0.00187 0.00000 0.00186 2.05725 A24 2.10099 -0.00056 0.00007 0.00000 0.00007 2.10105 A25 2.05010 -0.00058 -0.01297 0.00000 -0.01293 2.03718 A26 2.13136 0.00742 -0.02361 0.00000 -0.02361 2.10775 A27 1.82785 0.00281 0.03571 0.00000 0.03571 1.86356 A28 1.87822 0.00057 0.00273 0.00000 0.00273 1.88095 A29 2.08900 0.00517 -0.00037 0.00000 -0.00024 2.08876 A30 2.10020 -0.00100 0.00217 0.00000 0.00229 2.10249 A31 2.09092 -0.00378 0.00059 0.00000 0.00071 2.09164 A32 2.14694 0.00862 0.00414 0.00000 0.00414 2.15108 A33 1.83770 -0.00290 -0.01003 0.00000 -0.01003 1.82768 A34 1.93060 0.00289 0.00877 0.00000 0.00877 1.93937 A35 1.95237 -0.00078 -0.00120 0.00000 -0.00120 1.95117 A36 1.90823 -0.00019 -0.00430 0.00000 -0.00430 1.90393 A37 1.92066 0.00082 0.00267 0.00000 0.00267 1.92333 A38 1.91282 0.00008 0.00347 0.00000 0.00347 1.91629 A39 1.91017 -0.00101 -0.01264 0.00000 -0.01261 1.89755 A40 1.93058 0.00042 -0.02195 0.00000 -0.02153 1.90906 A41 1.91571 0.00394 0.03165 0.00000 0.03144 1.94715 A42 1.94120 -0.00092 -0.02231 0.00000 -0.02236 1.91884 A43 1.82689 0.00023 0.01631 0.00000 0.01637 1.84326 A44 1.93662 -0.00259 0.01007 0.00000 0.00989 1.94651 A45 1.92535 0.00132 0.00723 0.00000 0.00715 1.93249 A46 1.96082 0.00527 0.01003 0.00000 0.01021 1.97103 A47 1.88749 -0.00888 -0.02450 0.00000 -0.02449 1.86300 A48 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0.38908 -2.21810 D177 2.29555 0.00781 0.39727 0.00000 0.39722 2.69277 D178 -1.85917 0.00557 0.35271 0.00000 0.35274 -1.50642 D179 0.28519 0.00069 0.33180 0.00000 0.33182 0.61700 D180 2.98761 0.00535 0.11465 0.00000 0.11466 3.10226 D181 0.10541 -0.00418 -0.08579 0.00000 -0.08579 0.01962 D182 -1.08971 0.00009 0.02271 0.00000 0.02271 -1.06699 D183 1.01506 0.00025 0.02413 0.00000 0.02413 1.03918 D184 3.10191 0.00004 0.02472 0.00000 0.02472 3.12663 D185 -2.52468 -0.00762 -0.05240 0.00000 -0.05238 -2.57706 D186 1.59027 -0.00081 -0.00414 0.00000 -0.00416 1.58611 D187 -0.50821 0.00254 0.00749 0.00000 0.00747 -0.50073 D188 1.75550 -0.00807 -0.06824 0.00000 -0.06825 1.68725 D189 -0.41274 -0.00126 -0.01998 0.00000 -0.02003 -0.43276 D190 -2.51121 0.00209 -0.00835 0.00000 -0.00840 -2.51961 D191 -0.47953 -0.00731 -0.04032 0.00000 -0.04031 -0.51985 D192 -2.64777 -0.00050 0.00794 0.00000 0.00791 -2.63986 D193 1.53694 0.00285 0.01957 0.00000 0.01954 1.55648 D194 -0.65122 -0.00399 -0.02609 0.00000 -0.02610 -0.67733 D195 -2.68242 -0.00365 -0.04525 0.00000 -0.04529 -2.72770 D196 1.59828 0.00843 -0.04086 0.00000 -0.04090 1.55738 D197 2.86320 -0.00764 -0.41425 0.00000 -0.41426 2.44894 D198 -0.45050 -0.00296 -0.27477 0.00000 -0.27472 -0.72523 D199 -1.37349 -0.00317 -0.39115 0.00000 -0.39118 -1.76467 D200 1.59599 0.00151 -0.25167 0.00000 -0.25165 1.34435 D201 0.60013 -0.01030 -0.38726 0.00000 -0.38730 0.21283 D202 -2.71358 -0.00563 -0.24778 0.00000 -0.24776 -2.96134 D203 1.56156 0.00033 0.04144 0.00000 0.04146 1.60302 D204 -0.53342 -0.00008 0.03984 0.00000 0.03983 -0.49358 D205 -2.59845 0.00097 0.03278 0.00000 0.03279 -2.56565 D206 -0.50766 -0.00043 0.04588 0.00000 0.04588 -0.46177 D207 -2.60264 -0.00084 0.04428 0.00000 0.04426 -2.55838 D208 1.61552 0.00021 0.03723 0.00000 0.03722 1.65274 D209 -2.60706 -0.00050 0.04241 0.00000 0.04242 -2.56464 D210 1.58114 -0.00092 0.04081 0.00000 0.04080 1.62194 D211 -0.48389 0.00013 0.03376 0.00000 0.03376 -0.45013 D212 1.14920 0.00435 0.02067 0.00000 0.02071 1.16991 D213 -0.94504 0.00256 0.02478 0.00000 0.02479 -0.92025 D214 -2.97618 0.00082 0.01867 0.00000 0.01869 -2.95749 D215 0.62403 -0.00137 -0.03942 0.00000 -0.03940 0.58463 D216 2.76064 -0.00087 -0.04073 0.00000 -0.04073 2.71992 D217 -1.49213 0.00130 -0.03755 0.00000 -0.03757 -1.52970 D218 -0.50702 -0.00404 -0.09636 0.00000 -0.09640 -0.60342 D219 1.51785 -0.00177 -0.08977 0.00000 -0.08977 1.42808 D220 -2.77030 -0.00119 -0.07838 0.00000 -0.07841 -2.84871 D221 1.57636 -0.00264 -0.09045 0.00000 -0.09045 1.48590 D222 -2.68195 -0.00037 -0.08385 0.00000 -0.08383 -2.76578 D223 -0.68692 0.00021 -0.07246 0.00000 -0.07247 -0.75939 D224 -2.60527 -0.00201 -0.08153 0.00000 -0.08155 -2.68682 D225 -0.58039 0.00026 -0.07494 0.00000 -0.07493 -0.65532 D226 1.41464 0.00085 -0.06355 0.00000 -0.06357 1.35107 D227 -2.92877 -0.00028 -0.01624 0.00000 -0.01627 -2.94504 D228 -0.77510 -0.00071 -0.04315 0.00000 -0.04312 -0.81821 D229 1.31489 -0.00014 -0.03136 0.00000 -0.03136 1.28352 D230 -1.13944 0.00001 0.12279 0.00000 0.12281 -1.01664 D231 0.97985 0.00368 0.09233 0.00000 0.09234 1.07219 D232 3.03410 0.00145 0.11635 0.00000 0.11637 -3.13271 D233 3.11746 -0.00024 0.11974 0.00000 0.11973 -3.04600 D234 -1.04643 0.00343 0.08928 0.00000 0.08926 -0.95717 D235 1.00782 0.00119 0.11330 0.00000 0.11329 1.12111 D236 1.06933 0.00486 0.12771 0.00000 0.12771 1.19704 D237 -3.09456 0.00853 0.09725 0.00000 0.09724 -2.99732 D238 -1.04031 0.00630 0.12127 0.00000 0.12127 -0.91904 D239 0.97457 0.00364 0.11952 0.00000 0.11957 1.09414 D240 -1.25499 0.00365 0.13862 0.00000 0.13857 -1.11642 D241 2.97589 0.00559 0.13718 0.00000 0.13718 3.11307 D242 -0.07300 -0.00249 0.05401 0.00000 0.05392 -0.01909 D243 -3.04851 -0.00755 -0.08006 0.00000 -0.07997 -3.12848 Item Value Threshold Converged? Maximum Force 0.016397 0.000450 NO RMS Force 0.003914 0.000300 NO Maximum Displacement 3.086604 0.001800 NO RMS Displacement 0.630553 0.001200 NO Predicted change in Energy=-2.567057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:16:32 2014, MaxMem= 1048576000 cpu: 3.7 (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 -7.489378 -0.189911 0.977204 2 6 0 -5.974611 -0.013288 -0.845429 3 6 0 -6.714447 1.264062 -1.272970 4 6 0 -8.218625 1.046254 -1.051190 5 6 0 -8.465145 0.428554 0.296615 6 1 0 -6.548707 1.390252 -2.352664 7 1 0 -8.701276 2.032082 -1.098851 8 1 0 -9.438635 0.510462 0.767802 9 1 0 -6.344024 -0.843558 -1.459705 10 8 0 -6.208292 -0.329765 0.524408 11 8 0 -4.577183 0.034503 -1.062918 12 8 0 -6.321126 2.403549 -0.541323 13 1 0 -5.458120 2.689079 -0.905309 14 8 0 -8.668028 0.217545 -2.134035 15 1 0 -9.513082 -0.180005 -1.871623 16 6 0 -7.728350 -0.749272 2.357396 17 8 0 -7.006466 -1.804050 2.783969 18 8 0 -8.543933 -0.240737 3.092791 19 6 0 -6.373894 -2.743806 1.889483 20 1 0 -6.328990 -3.676948 2.454084 21 1 0 -6.976917 -2.898715 0.989592 22 1 0 -5.370488 -2.424219 1.610688 23 6 0 -2.402165 -0.458813 -0.218978 24 6 0 -0.964734 1.353856 -0.728952 25 6 0 -1.843430 2.137632 0.276503 26 6 0 -3.323554 1.894239 -0.031853 27 6 0 -3.677480 0.367303 0.007460 28 1 0 -1.855748 -0.526897 0.725706 29 1 0 -1.630696 3.208436 0.154056 30 1 0 -3.925525 2.417930 0.714617 31 1 0 -4.118578 0.108381 0.965867 32 1 0 -0.763320 1.956675 -1.618677 33 8 0 -1.589097 0.183416 -1.208599 34 8 0 0.262616 1.076164 -0.069983 35 8 0 -1.635437 1.726509 1.620821 36 1 0 -0.676519 1.735290 1.766357 37 8 0 -3.629602 2.466035 -1.307056 38 1 0 -3.685156 1.721584 -1.933738 39 6 0 -2.726960 -1.893458 -0.608476 40 8 0 -2.120767 -2.296972 -1.730262 41 8 0 -3.440447 -2.594311 0.078477 42 6 0 -2.376569 -3.662110 -2.107613 43 1 0 -1.811713 -3.819128 -3.026209 44 1 0 -2.038194 -4.344021 -1.323769 45 1 0 -3.444679 -3.814975 -2.280447 46 6 0 2.631610 1.015496 -0.487540 47 6 0 3.536272 -0.956422 0.453296 48 6 0 2.673195 -1.678267 -0.612650 49 6 0 1.246396 -1.112668 -0.611835 50 6 0 1.262302 0.436089 -0.876437 51 1 0 3.333222 0.804496 -1.304109 52 1 0 2.622946 -2.738874 -0.333652 53 1 0 0.673566 -1.603005 -1.403539 54 1 0 1.072079 0.641586 -1.931628 55 1 0 3.464582 -1.459942 1.420288 56 8 0 3.092484 0.375159 0.708580 57 8 0 4.868302 -0.944492 -0.002814 58 8 0 3.193584 -1.529263 -1.922259 59 1 0 4.065639 -1.963242 -1.924006 60 8 0 0.645183 -1.416827 0.636209 61 1 0 0.487317 -0.568706 1.081606 62 6 0 2.591479 2.528302 -0.332439 63 8 0 3.305348 2.967073 0.718508 64 8 0 2.021614 3.246141 -1.123337 65 6 0 3.341771 4.400143 0.880605 66 1 0 3.800602 4.869468 0.007245 67 1 0 2.330727 4.793278 1.008737 68 1 0 3.940195 4.574489 1.774108 69 6 0 7.140237 -1.741139 0.255492 70 6 0 7.543025 0.502125 -0.553170 71 6 0 6.796983 1.185096 0.611543 72 6 0 6.306652 0.158568 1.648788 73 6 0 5.896455 -1.153868 0.967188 74 1 0 7.648984 -2.407936 0.960853 75 1 0 5.931330 1.722394 0.200818 76 1 0 7.158986 -0.068924 2.299485 77 1 0 5.541991 -1.868990 1.718290 78 1 0 6.844523 0.269926 -1.365147 79 8 0 8.117720 -0.753391 -0.085805 80 8 0 8.557790 1.270302 -1.068150 81 1 0 8.930500 1.776939 -0.322064 82 8 0 7.699869 2.107363 1.213136 83 1 0 7.296664 2.400487 2.046298 84 8 0 5.317469 0.716343 2.492955 85 1 0 4.545828 0.958041 1.940144 86 6 0 6.786350 -2.593882 -0.986613 87 8 0 7.628495 -2.412326 -2.011644 88 8 0 5.864357 -3.376102 -1.026172 89 1 0 8.284634 -1.740359 -1.719664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1341473 0.0223259 0.0211009 Leave Link 202 at Sat Mar 29 12:16:32 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 7756.8096646734 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 12:16:32 2014, MaxMem= 1048576000 cpu: 0.7 (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= 696 707 718 720 732 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:16:38 2014, MaxMem= 1048576000 cpu: 42.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:16:38 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.000633 -0.004179 0.007096 Rot= 0.999995 0.003187 -0.000476 -0.000557 Ang= 0.37 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.011853 0.062839 -0.092396 Rot= 0.999984 -0.004906 -0.002348 0.001786 Ang= -0.66 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 6.73D-02 Max alpha theta= 27.823 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 12:16:45 2014, MaxMem= 1048576000 cpu: 59.0 (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= -2856.96733080733 DIIS: error= 1.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96733080733 IErMin= 1 ErrMin= 1.75D-03 ErrMax= 1.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.076 Goal= None Shift= 0.000 GapD= 19.076 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.72D-05 MaxDP=1.27D-02 OVMax= 1.45D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.72D-05 CP: 1.00D+00 E= -2856.96697012698 Delta-E= 0.000360680351 Rises=F Damp=F DIIS: error= 2.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96733080733 IErMin= 1 ErrMin= 1.75D-03 ErrMax= 2.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 1.45D-03 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: 0.575D+00 0.425D+00 Coeff-En: 0.563D+00 0.437D+00 Coeff: 0.565D+00 0.435D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.27D-05 MaxDP=9.42D-03 DE= 3.61D-04 OVMax= 8.89D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.42D-05 CP: 1.00D+00 5.40D-01 E= -2856.96872332620 Delta-E= -0.001753199223 Rises=F Damp=F DIIS: error= 6.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96872332620 IErMin= 3 ErrMin= 6.29D-04 ErrMax= 6.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.29D-03 Coeff-Com: 0.493D-01 0.182D+00 0.768D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.490D-01 0.181D+00 0.770D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.51D-03 DE=-1.75D-03 OVMax= 3.25D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.24D-06 CP: 1.00D+00 6.20D-01 8.24D-01 E= -2856.96878408869 Delta-E= -0.000060762488 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96878408869 IErMin= 4 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: -0.900D-02 0.857D-01 0.483D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.198D+00 0.802D+00 Coeff: -0.898D-02 0.855D-01 0.483D+00 0.441D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.24D-06 MaxDP=1.09D-03 DE=-6.08D-05 OVMax= 1.83D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 6.14D-01 8.75D-01 4.70D-01 E= -2856.96880708610 Delta-E= -0.000022997407 Rises=F Damp=F DIIS: error= 8.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96880708610 IErMin= 5 ErrMin= 8.56D-05 ErrMax= 8.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-06 BMatP= 3.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-02 0.393D-01 0.235D+00 0.285D+00 0.449D+00 Coeff: -0.855D-02 0.393D-01 0.235D+00 0.285D+00 0.449D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=3.26D-04 DE=-2.30D-05 OVMax= 4.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96893709115 Delta-E= -0.000130005057 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96893709115 IErMin= 1 ErrMin= 6.36D-05 ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-06 BMatP= 6.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=3.26D-04 DE=-1.30D-04 OVMax= 2.60D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.96894327359 Delta-E= -0.000006182439 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96894327359 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 6.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-01 0.977D+00 Coeff: 0.226D-01 0.977D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.58D-04 DE=-6.18D-06 OVMax= 1.08D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.01D+00 E= -2856.96894313275 Delta-E= 0.000000140843 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96894327359 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-02 0.603D+00 0.404D+00 Coeff: -0.682D-02 0.603D+00 0.404D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=9.59D-05 DE= 1.41D-07 OVMax= 7.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 1.01D+00 4.30D-01 E= -2856.96894340074 Delta-E= -0.000000267986 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96894340074 IErMin= 4 ErrMin= 4.11D-06 ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-09 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.324D+00 0.239D+00 0.441D+00 Coeff: -0.473D-02 0.324D+00 0.239D+00 0.441D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.44D-05 DE=-2.68D-07 OVMax= 2.24D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.03D-08 CP: 1.00D+00 1.01D+00 4.41D-01 7.12D-01 E= -2856.96894340733 Delta-E= -0.000000006592 Rises=F Damp=F DIIS: error= 8.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96894340733 IErMin= 5 ErrMin= 8.98D-07 ErrMax= 8.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 8.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.114D+00 0.889D-01 0.243D+00 0.556D+00 Coeff: -0.184D-02 0.114D+00 0.889D-01 0.243D+00 0.556D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=4.39D-06 DE=-6.59D-09 OVMax= 8.24D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 1.01D+00 4.45D-01 7.33D-01 7.80D-01 E= -2856.96894340743 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96894340743 IErMin= 6 ErrMin= 4.41D-07 ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 6.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-03 0.155D-01 0.146D-01 0.752D-01 0.344D+00 0.551D+00 Coeff: -0.344D-03 0.155D-01 0.146D-01 0.752D-01 0.344D+00 0.551D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.52D-06 DE=-1.00D-10 OVMax= 2.61D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.94D-09 CP: 1.00D+00 1.01D+00 4.45D-01 7.36D-01 8.50D-01 CP: 7.18D-01 E= -2856.96894340759 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 7.84D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96894340759 IErMin= 7 ErrMin= 7.84D-08 ErrMax= 7.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-12 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-04-0.446D-02-0.235D-02 0.108D-01 0.108D+00 0.278D+00 Coeff-Com: 0.610D+00 Coeff: 0.194D-04-0.446D-02-0.235D-02 0.108D-01 0.108D+00 0.278D+00 Coeff: 0.610D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=3.12D-07 DE=-1.62D-10 OVMax= 3.79D-07 SCF Done: E(RB3LYP) = -2856.96894341 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0086 KE= 2.832472963286D+03 PE=-2.220585064494D+04 EE= 8.759599073577D+03 Leave Link 502 at Sat Mar 29 12:21:59 2014, MaxMem= 1048576000 cpu: 2499.3 (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 12:22:00 2014, MaxMem= 1048576000 cpu: 6.2 (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 12:22:00 2014, MaxMem= 1048576000 cpu: 0.3 (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 12:23:55 2014, MaxMem= 1048576000 cpu: 917.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.94247840D+00 3.80633941D-01-3.75257563D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581121 -0.000457204 0.000355010 2 6 -0.000563495 -0.000109160 0.000788346 3 6 -0.000650158 0.000096470 -0.000394797 4 6 0.001062564 0.001269171 0.000754217 5 6 -0.000445477 -0.000071204 -0.000257476 6 1 -0.000014458 -0.000140081 -0.000046307 7 1 -0.000069718 0.000043106 0.000026554 8 1 -0.000056984 -0.000090619 -0.000104219 9 1 0.000133507 -0.000148570 -0.000207910 10 8 -0.000323614 -0.000377693 -0.000426232 11 8 0.000583927 -0.000109761 0.000718831 12 8 0.000449247 -0.000216546 -0.000193966 13 1 -0.000071314 0.000046797 0.000144767 14 8 -0.000112837 -0.000771465 -0.000210838 15 1 -0.000034166 0.000021939 -0.000008555 16 6 0.000766596 0.000784620 -0.000041438 17 8 0.000155448 -0.000137566 -0.000700045 18 8 -0.000769658 -0.000145835 0.000329691 19 6 -0.000795354 0.000066237 0.000334734 20 1 0.000026141 -0.000189686 0.000039687 21 1 0.000255865 0.000201723 -0.000146372 22 1 -0.000037707 0.000212300 0.000040470 23 6 0.000898405 -0.000710916 -0.001066552 24 6 -0.000891073 -0.000282045 -0.000770728 25 6 0.000723429 0.000154784 0.000295325 26 6 -0.000921889 -0.001768350 0.000315940 27 6 -0.000003151 0.001674053 -0.001288664 28 1 -0.000184423 0.000328395 0.000113515 29 1 0.000251456 0.000017194 0.000415673 30 1 0.000078506 0.000537578 -0.000196833 31 1 -0.000009077 -0.000444455 0.000308778 32 1 0.000144799 -0.000102071 -0.000318387 33 8 -0.000304395 -0.000215746 0.001163207 34 8 0.000562573 -0.000069863 0.001017233 35 8 -0.000245290 0.000415756 -0.000473859 36 1 0.001030299 0.000196064 0.000399847 37 8 -0.000261364 0.000088465 -0.000329451 38 1 -0.000368137 0.000340541 0.000224527 39 6 0.001106646 -0.000155452 -0.000178771 40 8 -0.000276269 0.000496143 0.000030172 41 8 -0.000313797 -0.000112072 -0.000218374 42 6 -0.000064245 -0.000477664 -0.000144092 43 1 0.000046619 0.000056137 -0.000045666 44 1 0.000008136 0.000022282 0.000101611 45 1 -0.000087666 0.000011151 0.000046214 46 6 0.000013144 -0.000453084 0.001647321 47 6 0.000484850 0.000360834 0.001105996 48 6 -0.000795799 -0.001060246 -0.001231805 49 6 0.001101442 0.003118129 -0.002160509 50 6 0.000671859 -0.001133699 -0.000219492 51 1 -0.000301722 -0.000125405 -0.000566484 52 1 0.000114576 0.000008458 0.000253475 53 1 -0.000487039 0.000206662 0.000034304 54 1 -0.000313186 0.000178142 -0.000289954 55 1 -0.000297195 -0.000126087 -0.000100358 56 8 -0.000334837 0.001361914 -0.001338700 57 8 0.000187872 -0.000137996 -0.000306254 58 8 0.000502890 -0.000290569 0.000648332 59 1 -0.000499767 0.000199925 0.000057667 60 8 0.000808867 -0.001506246 0.002308462 61 1 -0.001204067 -0.000091697 -0.000083489 62 6 0.000559513 -0.000466306 -0.000180686 63 8 -0.000199998 0.000049894 0.000077194 64 8 -0.000589751 0.000341077 0.000035163 65 6 0.000116062 0.000131092 -0.000168328 66 1 0.000028605 -0.000009963 -0.000044842 67 1 -0.000083624 -0.000062688 0.000054613 68 1 0.000034371 0.000003151 0.000122671 69 6 -0.000139503 0.000046338 -0.000066128 70 6 0.000446451 -0.000117307 0.000243864 71 6 -0.000104041 0.000097762 0.000372211 72 6 -0.000024351 0.000394754 0.000293588 73 6 -0.000202466 -0.000676290 -0.000566346 74 1 0.000017276 -0.000222540 0.000021000 75 1 -0.000211637 -0.000066389 -0.000043380 76 1 0.000161081 -0.000048893 -0.000116857 77 1 -0.000224316 0.000223305 0.000154249 78 1 -0.000150746 0.000126617 -0.000120935 79 8 -0.000228914 -0.000003059 -0.000283754 80 8 -0.000063303 0.000085929 -0.000140904 81 1 -0.000072033 0.000019569 -0.000037382 82 8 -0.000069747 -0.000191580 -0.000064767 83 1 0.000006517 0.000020804 -0.000033654 84 8 0.000238352 0.000239278 -0.000480355 85 1 -0.000187879 -0.000745201 0.000271362 86 6 -0.000070125 -0.000369059 0.000584518 87 8 0.000384630 0.000748988 -0.000300920 88 8 -0.000365401 0.000434983 0.000470543 89 1 0.000353522 -0.000270184 -0.000005065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118129 RMS 0.000547984 Leave Link 716 at Sat Mar 29 12:23:55 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 0.002468764 RMS 0.000382060 Search for a local minimum. Step number 44 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38206D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 31 33 32 35 38 39 40 34 41 44 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 ITU= 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00265 0.00323 0.00346 0.00399 Eigenvalues --- 0.00463 0.00516 0.00582 0.00626 0.00636 Eigenvalues --- 0.00723 0.00756 0.00953 0.01013 0.01115 Eigenvalues --- 0.01133 0.01272 0.01293 0.01340 0.01367 Eigenvalues --- 0.01386 0.01418 0.01463 0.01502 0.01531 Eigenvalues --- 0.01567 0.01588 0.01650 0.01700 0.01863 Eigenvalues --- 0.01960 0.02089 0.02162 0.02208 0.02261 Eigenvalues --- 0.02387 0.02437 0.02730 0.02901 0.02979 Eigenvalues --- 0.03286 0.03449 0.03647 0.03743 0.03803 Eigenvalues --- 0.03893 0.04324 0.04348 0.04504 0.04565 Eigenvalues --- 0.04646 0.04673 0.04685 0.04741 0.04778 Eigenvalues --- 0.04860 0.04902 0.04940 0.05001 0.05062 Eigenvalues --- 0.05077 0.05100 0.05277 0.05348 0.05410 Eigenvalues --- 0.05526 0.05603 0.05678 0.05697 0.05914 Eigenvalues --- 0.05923 0.05994 0.06052 0.06167 0.06272 Eigenvalues --- 0.06478 0.06517 0.06644 0.06765 0.06786 Eigenvalues --- 0.06932 0.06963 0.06989 0.07081 0.07158 Eigenvalues --- 0.07267 0.07400 0.07628 0.07693 0.08114 Eigenvalues --- 0.08475 0.08699 0.08779 0.09266 0.09325 Eigenvalues --- 0.09671 0.09816 0.10062 0.10231 0.10239 Eigenvalues --- 0.10410 0.10687 0.10689 0.10755 0.11434 Eigenvalues --- 0.11586 0.11662 0.12310 0.12607 0.13304 Eigenvalues --- 0.13329 0.14737 0.15481 0.15690 0.15820 Eigenvalues --- 0.15867 0.15941 0.15987 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16009 0.16018 0.16036 Eigenvalues --- 0.16048 0.16061 0.16101 0.16140 0.16222 Eigenvalues --- 0.16252 0.16432 0.16522 0.16717 0.16943 Eigenvalues --- 0.17289 0.17453 0.17645 0.17790 0.19115 Eigenvalues --- 0.19228 0.19496 0.19619 0.20053 0.20317 Eigenvalues --- 0.20569 0.21014 0.21203 0.21892 0.22270 Eigenvalues --- 0.22839 0.23526 0.23824 0.24233 0.24392 Eigenvalues --- 0.24898 0.24973 0.25003 0.25019 0.25073 Eigenvalues --- 0.25135 0.25311 0.25480 0.25745 0.26127 Eigenvalues --- 0.26413 0.26789 0.27076 0.27295 0.27368 Eigenvalues --- 0.27530 0.27571 0.27824 0.27954 0.28303 Eigenvalues --- 0.28455 0.28724 0.29324 0.29898 0.30359 Eigenvalues --- 0.30407 0.30460 0.30489 0.30592 0.30626 Eigenvalues --- 0.30639 0.30700 0.30761 0.30807 0.30813 Eigenvalues --- 0.30878 0.30920 0.30937 0.31120 0.31152 Eigenvalues --- 0.31170 0.31259 0.31570 0.31647 0.31703 Eigenvalues --- 0.31791 0.31867 0.31929 0.31937 0.31945 Eigenvalues --- 0.31951 0.31970 0.32091 0.32948 0.33122 Eigenvalues --- 0.33545 0.34189 0.34663 0.37077 0.37637 Eigenvalues --- 0.38635 0.39149 0.39877 0.40311 0.40476 Eigenvalues --- 0.40749 0.40938 0.41078 0.41122 0.41494 Eigenvalues --- 0.41918 0.42455 0.42597 0.42757 0.42942 Eigenvalues --- 0.43430 0.43809 0.43908 0.44327 0.44485 Eigenvalues --- 0.45687 0.46770 0.47330 0.49105 0.50110 Eigenvalues --- 0.51519 0.51822 0.52449 0.52815 0.53107 Eigenvalues --- 0.53332 0.53432 0.53488 0.53535 0.53879 Eigenvalues --- 0.54044 0.54130 0.54455 0.54709 0.58097 Eigenvalues --- 0.61695 0.80308 0.88107 0.90051 0.90129 Eigenvalues --- 0.90463 RFO step: Lambda=-8.83852002D-04 EMin= 1.16845637D-05 Quartic linear search produced a step of -0.20153. Iteration 1 RMS(Cart)= 0.09085772 RMS(Int)= 0.01955758 Iteration 2 RMS(Cart)= 0.01699129 RMS(Int)= 0.00420927 Iteration 3 RMS(Cart)= 0.00434508 RMS(Int)= 0.00012482 Iteration 4 RMS(Cart)= 0.00012327 RMS(Int)= 0.00002664 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002664 ITry= 1 IFail=0 DXMaxC= 5.69D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53380 0.00024 -0.00004 -0.00017 -0.00021 2.53359 R2 2.58123 0.00038 0.00003 0.00062 0.00065 2.58189 R3 2.85025 -0.00037 0.00000 0.00024 0.00024 2.85049 R4 2.90414 0.00001 -0.00017 -0.00126 -0.00143 2.90271 R5 2.07281 0.00018 -0.00004 -0.00046 -0.00050 2.07230 R6 2.69325 0.00003 -0.00007 0.00094 0.00087 2.69412 R7 2.67407 0.00052 -0.00002 -0.00036 -0.00038 2.67370 R8 2.90255 -0.00078 -0.00012 0.00097 0.00085 2.90340 R9 2.07795 0.00003 -0.00003 -0.00039 -0.00042 2.07753 R10 2.66474 -0.00006 -0.00002 0.00027 0.00025 2.66499 R11 2.84019 -0.00037 -0.00008 0.00062 0.00054 2.84073 R12 2.07619 0.00007 -0.00006 0.00012 0.00006 2.07625 R13 2.71311 0.00065 0.00003 -0.00242 -0.00239 2.71072 R14 2.04964 0.00000 -0.00004 -0.00002 -0.00006 2.04958 R15 2.71617 -0.00056 -0.00016 -0.00316 -0.00332 2.71285 R16 1.85038 -0.00010 0.00002 -0.00042 -0.00040 1.84999 R17 1.83315 0.00002 0.00001 -0.00008 -0.00006 1.83309 R18 2.54632 -0.00047 -0.00017 0.00039 0.00022 2.54654 R19 2.28695 0.00066 -0.00006 -0.00031 -0.00037 2.28658 R20 2.72762 -0.00060 -0.00012 0.00140 0.00128 2.72891 R21 2.06278 0.00018 -0.00009 -0.00011 -0.00021 2.06258 R22 2.06788 -0.00005 0.00000 -0.00013 -0.00013 2.06775 R23 2.05858 0.00002 -0.00010 -0.00063 -0.00073 2.05784 R24 2.90316 0.00093 0.00002 -0.00253 -0.00250 2.90065 R25 2.06632 -0.00001 -0.00026 0.00057 0.00031 2.06663 R26 2.70758 -0.00111 -0.00024 0.00359 0.00334 2.71092 R27 2.87549 0.00017 -0.00027 0.00209 0.00182 2.87732 R28 2.92594 -0.00037 0.00003 -0.00138 -0.00136 2.92458 R29 2.06627 0.00023 -0.00001 -0.00174 -0.00176 2.06451 R30 2.66567 -0.00020 0.00002 0.00264 0.00265 2.66832 R31 2.68430 0.00000 -0.00008 0.00401 0.00394 2.68824 R32 2.89387 0.00105 0.00018 0.00030 0.00048 2.89435 R33 2.07601 0.00002 -0.00024 -0.00052 -0.00076 2.07525 R34 2.68546 -0.00013 0.00012 0.00123 0.00136 2.68681 R35 2.96292 -0.00038 0.00028 0.00055 0.00084 2.96376 R36 2.06477 0.00008 -0.00015 -0.00047 -0.00063 2.06414 R37 2.70354 0.00040 -0.00005 -0.00266 -0.00271 2.70083 R38 2.05290 0.00038 0.00003 -0.00063 -0.00060 2.05230 R39 2.71190 -0.00071 -0.00020 0.01123 0.01103 2.72293 R40 1.83292 0.00108 -0.00017 -0.00096 -0.00113 1.83179 R41 1.84190 -0.00038 0.00005 -0.00091 -0.00086 1.84104 R42 2.52736 -0.00019 -0.00022 -0.00244 -0.00266 2.52470 R43 2.29286 0.00013 -0.00010 -0.00024 -0.00034 2.29252 R44 2.71978 0.00040 -0.00001 0.00008 0.00008 2.71986 R45 2.05931 0.00005 -0.00008 -0.00023 -0.00031 2.05900 R46 2.06483 0.00006 -0.00009 -0.00015 -0.00023 2.06460 R47 2.06499 0.00008 -0.00004 -0.00002 -0.00006 2.06493 R48 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-0.00017 0.00061 -0.00548 -0.00487 -2.56951 D210 1.62194 -0.00007 0.00060 -0.00596 -0.00536 1.61658 D211 -0.45013 -0.00013 0.00049 -0.00620 -0.00571 -0.45584 D212 1.16991 -0.00017 0.00029 0.00008 0.00036 1.17027 D213 -0.92025 -0.00001 0.00036 -0.00052 -0.00016 -0.92042 D214 -2.95749 -0.00001 0.00027 -0.00102 -0.00076 -2.95825 D215 0.58463 0.00010 -0.00058 0.00290 0.00232 0.58696 D216 2.71992 -0.00012 -0.00059 0.00432 0.00373 2.72365 D217 -1.52970 -0.00010 -0.00054 0.00402 0.00348 -1.52622 D218 -0.60342 -0.00010 -0.00139 0.00180 0.00041 -0.60301 D219 1.42808 0.00008 -0.00130 0.00037 -0.00094 1.42714 D220 -2.84871 0.00031 -0.00113 -0.00053 -0.00166 -2.85038 D221 1.48590 -0.00020 -0.00131 0.00272 0.00140 1.48731 D222 -2.76578 -0.00001 -0.00122 0.00128 0.00006 -2.76573 D223 -0.75939 0.00022 -0.00105 0.00039 -0.00067 -0.76006 D224 -2.68682 -0.00014 -0.00118 0.00207 0.00090 -2.68592 D225 -0.65532 0.00004 -0.00109 0.00064 -0.00045 -0.65577 D226 1.35107 0.00027 -0.00092 -0.00025 -0.00117 1.34990 D227 -2.94504 -0.00003 -0.00023 0.00731 0.00708 -2.93796 D228 -0.81821 0.00000 -0.00063 0.00629 0.00565 -0.81256 D229 1.28352 -0.00002 -0.00046 0.00609 0.00563 1.28916 D230 -1.01664 0.00021 0.00178 0.00894 0.01072 -1.00591 D231 1.07219 0.00019 0.00134 0.00857 0.00990 1.08209 D232 -3.13271 0.00034 0.00169 0.00567 0.00735 -3.12537 D233 -3.04600 0.00018 0.00174 0.01025 0.01200 -3.03400 D234 -0.95717 0.00015 0.00130 0.00988 0.01118 -0.94599 D235 1.12111 0.00030 0.00165 0.00698 0.00863 1.12973 D236 1.19704 0.00026 0.00186 0.00976 0.01162 1.20866 D237 -2.99732 0.00023 0.00142 0.00939 0.01080 -2.98652 D238 -0.91904 0.00038 0.00176 0.00649 0.00824 -0.91080 D239 1.09414 0.00033 0.00173 -0.00523 -0.00351 1.09063 D240 -1.11642 0.00054 0.00203 -0.00507 -0.00304 -1.11946 D241 3.11307 0.00052 0.00199 -0.00575 -0.00376 3.10931 D242 -0.01909 0.00047 0.00080 0.00603 0.00683 -0.01225 D243 -3.12848 0.00025 -0.00118 0.00546 0.00428 -3.12420 Item Value Threshold Converged? Maximum Force 0.002469 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.569450 0.001800 NO RMS Displacement 0.095419 0.001200 NO Predicted change in Energy=-7.617234D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:23:56 2014, MaxMem= 1048576000 cpu: 4.7 (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 -7.527550 -0.161209 0.950143 2 6 0 -5.994512 0.012361 -0.858067 3 6 0 -6.712328 1.303174 -1.279956 4 6 0 -8.221663 1.104028 -1.073048 5 6 0 -8.487763 0.479410 0.268148 6 1 0 -6.536438 1.438637 -2.356690 7 1 0 -8.691418 2.096310 -1.116166 8 1 0 -9.463697 0.571345 0.732301 9 1 0 -6.369322 -0.809001 -1.480521 10 8 0 -6.243388 -0.310359 0.508111 11 8 0 -4.595241 0.051166 -1.063885 12 8 0 -6.308270 2.429156 -0.533159 13 1 0 -5.427325 2.691295 -0.870206 14 8 0 -8.670632 0.290979 -2.166219 15 1 0 -9.523640 -0.097743 -1.916760 16 6 0 -7.786371 -0.730075 2.322991 17 8 0 -7.065681 -1.782086 2.758688 18 8 0 -8.613719 -0.226346 3.048157 19 6 0 -6.423231 -2.722148 1.870491 20 1 0 -6.373684 -3.651250 2.441124 21 1 0 -7.024031 -2.887165 0.970995 22 1 0 -5.421291 -2.398583 1.592528 23 6 0 -2.437077 -0.515069 -0.221254 24 6 0 -0.957408 1.299803 -0.616657 25 6 0 -1.842183 2.041005 0.414325 26 6 0 -3.317967 1.840804 0.056768 27 6 0 -3.700848 0.320209 0.026325 28 1 0 -1.915431 -0.640912 0.731656 29 1 0 -1.614154 3.113623 0.355311 30 1 0 -3.931223 2.347794 0.805092 31 1 0 -4.154555 0.031511 0.969863 32 1 0 -0.737083 1.944595 -1.470611 33 8 0 -1.589808 0.160761 -1.161116 34 8 0 0.263488 0.973408 0.036447 35 8 0 -1.671506 1.552346 1.738559 36 1 0 -0.726471 1.618800 1.943776 37 8 0 -3.576739 2.469364 -1.200454 38 1 0 -3.575373 1.761810 -1.870157 39 6 0 -2.775850 -1.924653 -0.686707 40 8 0 -2.162161 -2.278181 -1.819551 41 8 0 -3.507409 -2.646693 -0.042342 42 6 0 -2.430551 -3.618415 -2.270428 43 1 0 -1.851837 -3.737325 -3.185923 44 1 0 -2.115943 -4.344513 -1.517138 45 1 0 -3.497535 -3.745312 -2.469088 46 6 0 2.627614 0.983949 -0.456280 47 6 0 3.587791 -0.951358 0.508178 48 6 0 2.724129 -1.713400 -0.525246 49 6 0 1.285324 -1.185493 -0.529541 50 6 0 1.265638 0.364257 -0.800723 51 1 0 3.310092 0.780495 -1.291891 52 1 0 2.702382 -2.768268 -0.221665 53 1 0 0.738620 -1.689507 -1.334657 54 1 0 1.036347 0.560470 -1.848259 55 1 0 3.533956 -1.429790 1.488478 56 8 0 3.143233 0.381264 0.733305 57 8 0 4.916546 -0.944270 0.031604 58 8 0 3.219969 -1.584508 -1.848207 59 1 0 4.101658 -1.997713 -1.851716 60 8 0 0.712178 -1.480973 0.729489 61 1 0 0.185977 -0.698046 0.965357 62 6 0 2.552770 2.497757 -0.323760 63 8 0 3.346142 2.977040 0.649096 64 8 0 1.890634 3.185860 -1.068822 65 6 0 3.357455 4.413403 0.782010 66 1 0 3.720156 4.876887 -0.138367 67 1 0 2.352400 4.783079 0.997118 68 1 0 4.031297 4.621065 1.612258 69 6 0 7.204199 -1.694852 0.292984 70 6 0 7.540281 0.518173 -0.622607 71 6 0 6.809528 1.236326 0.530228 72 6 0 6.360538 0.244141 1.618277 73 6 0 5.958929 -1.099837 0.995788 74 1 0 7.739808 -2.311983 1.023037 75 1 0 5.926298 1.743456 0.119496 76 1 0 7.231434 0.055940 2.256802 77 1 0 5.626173 -1.790169 1.779298 78 1 0 6.827533 0.236049 -1.405669 79 8 0 8.152405 -0.703597 -0.115776 80 8 0 8.526286 1.283439 -1.195323 81 1 0 8.907340 1.826904 -0.479902 82 8 0 7.710792 2.196388 1.074281 83 1 0 7.323508 2.511314 1.907045 84 8 0 5.382719 0.819148 2.464372 85 1 0 4.595543 1.030058 1.920890 86 6 0 6.850701 -2.620739 -0.896114 87 8 0 7.674646 -2.479299 -1.942585 88 8 0 5.943105 -3.419853 -0.880885 89 1 0 8.324534 -1.784349 -1.694330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1346665 0.0221500 0.0209250 Leave Link 202 at Sat Mar 29 12:23:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7744.0805878705 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 12:23:56 2014, MaxMem= 1048576000 cpu: 0.7 (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= 691 696 697 714 719 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:24:01 2014, MaxMem= 1048576000 cpu: 42.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:24:01 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.002271 -0.006992 0.009838 Rot= 0.999999 0.001012 0.000346 -0.000061 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= -2856.86102320109 Leave Link 401 at Sat Mar 29 12:24:13 2014, MaxMem= 1048576000 cpu: 91.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.90540252482 DIIS: error= 5.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90540252482 IErMin= 1 ErrMin= 5.75D-03 ErrMax= 5.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-02 BMatP= 3.63D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.348 Goal= None Shift= 0.000 GapD= 1.348 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.19D-04 MaxDP=6.94D-02 OVMax= 6.91D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.19D-04 CP: 9.99D-01 E= -2856.96631655677 Delta-E= -0.060914031958 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96631655677 IErMin= 2 ErrMin= 1.74D-03 ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 3.63D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: 0.333D-01 0.967D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.328D-01 0.967D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=2.15D-02 DE=-6.09D-02 OVMax= 9.86D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.34D-04 CP: 9.99D-01 1.01D+00 E= -2856.96537315705 Delta-E= 0.000943399718 Rises=F Damp=F DIIS: error= 2.46D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96631655677 IErMin= 2 ErrMin= 1.74D-03 ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-03 BMatP= 2.27D-03 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: -0.425D-01 0.599D+00 0.444D+00 Coeff-En: 0.000D+00 0.591D+00 0.409D+00 Coeff: -0.714D-02 0.593D+00 0.415D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.34D-05 MaxDP=1.17D-02 DE= 9.43D-04 OVMax= 8.55D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.86D-05 CP: 9.99D-01 1.05D+00 5.17D-01 E= -2856.96837986334 Delta-E= -0.003006706283 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96837986334 IErMin= 4 ErrMin= 2.73D-04 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-05 BMatP= 2.27D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.235D-01 0.256D+00 0.215D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.235D-01 0.255D+00 0.215D+00 0.554D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=1.79D-03 DE=-3.01D-03 OVMax= 2.21D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.13D-05 CP: 9.99D-01 1.06D+00 5.28D-01 7.39D-01 E= -2856.96842757460 Delta-E= -0.000047711257 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96842757460 IErMin= 5 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 8.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.906D-02 0.788D-01 0.766D-01 0.372D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.248D+00 0.752D+00 Coeff: -0.905D-02 0.786D-01 0.765D-01 0.372D+00 0.482D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.98D-06 MaxDP=7.51D-04 DE=-4.77D-05 OVMax= 1.04D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96871558368 Delta-E= -0.000288009081 Rises=F Damp=F DIIS: error= 8.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96871558368 IErMin= 1 ErrMin= 8.23D-05 ErrMax= 8.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-06 BMatP= 8.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.98D-06 MaxDP=7.51D-04 DE=-2.88D-04 OVMax= 5.84D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.96871852834 Delta-E= -0.000002944664 Rises=F Damp=F DIIS: error= 8.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96871852834 IErMin= 2 ErrMin= 8.15D-05 ErrMax= 8.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-06 BMatP= 8.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D+00 0.546D+00 Coeff: 0.454D+00 0.546D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=4.86D-04 DE=-2.94D-06 OVMax= 7.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.29D-06 CP: 1.00D+00 9.76D-01 E= -2856.96872083538 Delta-E= -0.000002307035 Rises=F Damp=F DIIS: error= 6.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96872083538 IErMin= 3 ErrMin= 6.82D-05 ErrMax= 6.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 6.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-01 0.422D+00 0.552D+00 Coeff: 0.256D-01 0.422D+00 0.552D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.67D-04 DE=-2.31D-06 OVMax= 3.59D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.30D-07 CP: 1.00D+00 9.93D-01 6.01D-01 E= -2856.96872350657 Delta-E= -0.000002671197 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96872350657 IErMin= 4 ErrMin= 9.26D-06 ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 3.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-02 0.236D+00 0.340D+00 0.428D+00 Coeff: -0.388D-02 0.236D+00 0.340D+00 0.428D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=4.64D-05 DE=-2.67D-06 OVMax= 4.75D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 9.95D-01 6.01D-01 4.74D-01 E= -2856.96872365490 Delta-E= -0.000000148331 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96872365490 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.109D+00 0.159D+00 0.230D+00 0.506D+00 Coeff: -0.303D-02 0.109D+00 0.159D+00 0.230D+00 0.506D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.57D-08 MaxDP=9.78D-06 DE=-1.48D-07 OVMax= 7.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.59D-08 CP: 1.00D+00 9.95D-01 6.00D-01 4.73D-01 6.70D-01 E= -2856.96872365824 Delta-E= -0.000000003334 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96872365824 IErMin= 6 ErrMin= 3.72D-07 ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 4.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.378D-01 0.555D-01 0.851D-01 0.249D+00 0.574D+00 Coeff: -0.122D-02 0.378D-01 0.555D-01 0.851D-01 0.249D+00 0.574D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=2.50D-06 DE=-3.33D-09 OVMax= 4.00D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 9.95D-01 6.00D-01 4.77D-01 6.89D-01 CP: 8.65D-01 E= -2856.96872365855 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96872365855 IErMin= 7 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-11 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.375D-02 0.575D-02 0.113D-01 0.636D-01 0.352D+00 Coeff-Com: 0.564D+00 Coeff: -0.208D-03 0.375D-02 0.575D-02 0.113D-01 0.636D-01 0.352D+00 Coeff: 0.564D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.60D-06 DE=-3.15D-10 OVMax= 2.61D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.40D-09 CP: 1.00D+00 9.95D-01 6.00D-01 4.79D-01 7.00D-01 CP: 9.15D-01 7.03D-01 E= -2856.96872365856 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96872365856 IErMin= 8 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 6.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-04-0.366D-02-0.518D-02-0.622D-02 0.284D-02 0.147D+00 Coeff-Com: 0.390D+00 0.475D+00 Coeff: 0.539D-04-0.366D-02-0.518D-02-0.622D-02 0.284D-02 0.147D+00 Coeff: 0.390D+00 0.475D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=5.98D-07 DE=-9.09D-12 OVMax= 9.38D-07 SCF Done: E(RB3LYP) = -2856.96872366 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0086 KE= 2.832477636269D+03 PE=-2.218034520483D+04 EE= 8.746818257028D+03 Leave Link 502 at Sat Mar 29 12:29:40 2014, MaxMem= 1048576000 cpu: 2606.5 (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 12:29:41 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 12:29:41 2014, MaxMem= 1048576000 cpu: 0.2 (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 12:31:02 2014, MaxMem= 1048576000 cpu: 645.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.67589679D+00 5.48766476D-01-5.15498493D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837270 -0.000297877 0.000567464 2 6 -0.000761044 0.000073866 0.001198004 3 6 -0.000971751 0.000319779 -0.000374827 4 6 0.001655490 0.001948302 0.001366689 5 6 -0.000666930 -0.000406158 -0.000561111 6 1 0.000127446 -0.000242596 -0.000171739 7 1 -0.000027094 0.000095881 -0.000018370 8 1 -0.000105388 -0.000221052 -0.000150733 9 1 0.000117905 -0.000258114 -0.000298720 10 8 -0.000574572 -0.000695553 -0.000837756 11 8 0.001246874 -0.000535693 0.001159572 12 8 0.000538210 -0.000565377 -0.000239675 13 1 0.000096868 0.000263122 0.000153022 14 8 -0.000373267 -0.001172715 -0.000534383 15 1 -0.000079024 0.000047668 0.000017890 16 6 0.001063334 0.001402911 0.000065840 17 8 0.000541050 -0.000506161 -0.001320004 18 8 -0.001152361 -0.000142045 0.000502184 19 6 -0.001457906 -0.000075389 0.000932919 20 1 0.000097968 -0.000250097 0.000020577 21 1 0.000467895 0.000295603 -0.000274057 22 1 0.000112398 0.000214697 -0.000167479 23 6 0.002129778 -0.001324159 -0.002127965 24 6 0.001235108 0.001334190 -0.001207990 25 6 0.001013591 0.000269664 0.000610865 26 6 -0.001021334 -0.002555643 0.000818220 27 6 -0.000416659 0.003085378 -0.001615264 28 1 -0.000512237 0.000572708 0.000755248 29 1 0.000722858 -0.000073059 0.000491944 30 1 -0.000096641 0.000577892 -0.000224505 31 1 0.000062281 -0.000631919 0.000357126 32 1 -0.000301163 0.000034229 -0.000739204 33 8 -0.000898872 -0.001277082 0.001648875 34 8 -0.002439186 -0.001240538 -0.000261472 35 8 -0.000666324 0.000292185 -0.001005679 36 1 0.001650406 -0.000217587 0.000310862 37 8 -0.000546801 0.000329921 -0.000802345 38 1 -0.000750277 0.000431620 0.000268408 39 6 0.000298571 0.000207981 -0.000333572 40 8 0.000105382 0.000604537 -0.000018404 41 8 -0.000453007 -0.000211416 0.000021433 42 6 -0.000206956 -0.000781056 -0.000359358 43 1 0.000091935 0.000121812 -0.000088045 44 1 0.000013137 0.000040235 0.000188018 45 1 -0.000095219 -0.000014800 0.000055134 46 6 0.000203663 -0.000810809 0.001322902 47 6 0.001631487 0.000738153 0.001002992 48 6 -0.001815467 -0.002252563 -0.001834544 49 6 0.002033826 0.004695357 -0.001535471 50 6 0.000008179 -0.000347383 0.001804325 51 1 -0.000281089 -0.000365816 -0.000561036 52 1 0.000297788 -0.000039578 0.000255584 53 1 -0.001153966 0.000139545 0.000331526 54 1 -0.000471282 0.000404300 -0.000864779 55 1 -0.000314255 -0.000247235 0.000090195 56 8 -0.000876371 0.002031662 -0.001263608 57 8 -0.000449976 -0.000544083 -0.000166702 58 8 0.000580982 -0.000330971 0.001290844 59 1 -0.000522272 0.000367682 0.000100760 60 8 0.000638540 -0.003289540 0.000291691 61 1 0.001574701 0.001229735 0.001614184 62 6 -0.000103766 -0.000434307 0.000146274 63 8 -0.000010988 -0.000013612 0.000066127 64 8 -0.000351276 0.000411850 -0.000085927 65 6 0.000133264 0.000123075 -0.000244911 66 1 0.000036728 -0.000003915 -0.000084543 67 1 -0.000130615 -0.000123310 0.000093354 68 1 0.000077615 0.000021825 0.000215483 69 6 -0.000343487 -0.000017372 -0.000194376 70 6 0.000740899 -0.000210487 -0.000003052 71 6 0.000005138 0.000118407 0.000611727 72 6 -0.000221701 0.000715157 0.000554643 73 6 0.000111016 -0.000943696 -0.000663321 74 1 0.000052327 -0.000263235 0.000204758 75 1 -0.000299109 -0.000042419 -0.000166983 76 1 0.000177289 -0.000078055 -0.000084334 77 1 -0.000323874 0.000190160 0.000129578 78 1 -0.000171608 0.000245257 -0.000130605 79 8 -0.000223565 -0.000374560 -0.000223560 80 8 -0.000059967 0.000134808 -0.000068303 81 1 -0.000078520 -0.000013527 -0.000095854 82 8 -0.000188246 -0.000336381 -0.000236175 83 1 0.000010103 0.000010862 -0.000047369 84 8 0.000443511 0.000302354 -0.000566889 85 1 -0.000169010 -0.000959745 0.000261446 86 6 -0.000406512 0.000124848 0.000596797 87 8 0.000766055 0.000748756 -0.000079967 88 8 -0.000439500 0.000257609 0.000683675 89 1 0.000231574 0.000163098 -0.000244195 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695357 RMS 0.000830514 Leave Link 716 at Sat Mar 29 12:31:02 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003456874 RMS 0.000616967 Search for a local minimum. Step number 45 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61697D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 44 45 DE= 2.20D-04 DEPred=-7.62D-04 R=-2.88D-01 Trust test=-2.88D-01 RLast= 8.53D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00014 0.00266 0.00286 0.00326 0.00412 Eigenvalues --- 0.00459 0.00494 0.00583 0.00596 0.00636 Eigenvalues --- 0.00711 0.00740 0.00955 0.01016 0.01091 Eigenvalues --- 0.01152 0.01270 0.01282 0.01320 0.01348 Eigenvalues --- 0.01386 0.01413 0.01467 0.01495 0.01517 Eigenvalues --- 0.01568 0.01589 0.01651 0.01693 0.01853 Eigenvalues --- 0.02042 0.02076 0.02138 0.02162 0.02216 Eigenvalues --- 0.02316 0.02421 0.02594 0.02925 0.02971 Eigenvalues --- 0.03333 0.03405 0.03699 0.03751 0.03800 Eigenvalues --- 0.03977 0.04321 0.04345 0.04450 0.04559 Eigenvalues --- 0.04569 0.04659 0.04683 0.04731 0.04739 Eigenvalues --- 0.04863 0.04883 0.04928 0.05000 0.05060 Eigenvalues --- 0.05078 0.05098 0.05258 0.05368 0.05385 Eigenvalues --- 0.05493 0.05524 0.05619 0.05708 0.05904 Eigenvalues --- 0.05958 0.06001 0.06036 0.06221 0.06270 Eigenvalues --- 0.06455 0.06523 0.06648 0.06751 0.06790 Eigenvalues --- 0.06953 0.06971 0.06996 0.07056 0.07136 Eigenvalues --- 0.07270 0.07387 0.07496 0.07672 0.08130 Eigenvalues --- 0.08382 0.08672 0.08760 0.09252 0.09340 Eigenvalues --- 0.09673 0.09820 0.10048 0.10230 0.10236 Eigenvalues --- 0.10400 0.10686 0.10689 0.10758 0.11486 Eigenvalues --- 0.11525 0.11668 0.12257 0.12770 0.13124 Eigenvalues --- 0.13377 0.14661 0.15448 0.15498 0.15704 Eigenvalues --- 0.15881 0.15936 0.15988 0.15991 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16018 0.16029 Eigenvalues --- 0.16047 0.16055 0.16110 0.16158 0.16216 Eigenvalues --- 0.16247 0.16443 0.16545 0.16651 0.16972 Eigenvalues --- 0.17308 0.17447 0.17594 0.17773 0.19057 Eigenvalues --- 0.19235 0.19528 0.19641 0.20028 0.20221 Eigenvalues --- 0.20633 0.20727 0.21230 0.21620 0.22203 Eigenvalues --- 0.22859 0.23448 0.23824 0.24243 0.24374 Eigenvalues --- 0.24865 0.24905 0.25015 0.25020 0.25063 Eigenvalues --- 0.25115 0.25275 0.25352 0.25723 0.26069 Eigenvalues --- 0.26444 0.26786 0.27034 0.27142 0.27368 Eigenvalues --- 0.27465 0.27580 0.27684 0.27947 0.28304 Eigenvalues --- 0.28464 0.28750 0.29317 0.29838 0.30355 Eigenvalues --- 0.30406 0.30456 0.30485 0.30594 0.30625 Eigenvalues --- 0.30627 0.30680 0.30710 0.30763 0.30810 Eigenvalues --- 0.30855 0.30881 0.30923 0.31103 0.31142 Eigenvalues --- 0.31173 0.31234 0.31551 0.31630 0.31652 Eigenvalues --- 0.31734 0.31791 0.31868 0.31933 0.31937 Eigenvalues --- 0.31946 0.31962 0.32092 0.32936 0.32964 Eigenvalues --- 0.33541 0.34101 0.34626 0.37083 0.37516 Eigenvalues --- 0.38397 0.39176 0.39843 0.40316 0.40474 Eigenvalues --- 0.40724 0.40930 0.41068 0.41125 0.41536 Eigenvalues --- 0.41866 0.42253 0.42583 0.42669 0.42946 Eigenvalues --- 0.43367 0.43649 0.43881 0.44319 0.44480 Eigenvalues --- 0.45069 0.46652 0.47322 0.49391 0.49989 Eigenvalues --- 0.51443 0.51832 0.52422 0.52794 0.53106 Eigenvalues --- 0.53350 0.53416 0.53440 0.53479 0.53891 Eigenvalues --- 0.54012 0.54126 0.54455 0.54697 0.57553 Eigenvalues --- 0.61612 0.75646 0.88023 0.90033 0.90131 Eigenvalues --- 0.90364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 RFO step: Lambda=-6.10607232D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -2.20D-04 SmlDif= 1.00D-05 RMS Error= 0.4913331567D-02 NUsed= 2 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.28736 0.71264 Iteration 1 RMS(Cart)= 0.57404644 RMS(Int)= 0.32366454 Iteration 2 RMS(Cart)= 0.61062296 RMS(Int)= 0.26661665 Iteration 3 RMS(Cart)= 0.54012215 RMS(Int)= 0.19467355 Iteration 4 RMS(Cart)= 0.34926084 RMS(Int)= 0.13549921 Iteration 5 RMS(Cart)= 0.33224775 RMS(Int)= 0.08723321 Iteration 6 RMS(Cart)= 0.33747575 RMS(Int)= 0.04844005 Iteration 7 RMS(Cart)= 0.24739468 RMS(Int)= 0.02872807 Iteration 8 RMS(Cart)= 0.02002712 RMS(Int)= 0.02259991 Iteration 9 RMS(Cart)= 0.01025910 RMS(Int)= 0.02235274 Iteration 10 RMS(Cart)= 0.00096895 RMS(Int)= 0.02235945 Iteration 11 RMS(Cart)= 0.00030006 RMS(Int)= 0.02236179 Iteration 12 RMS(Cart)= 0.00008186 RMS(Int)= 0.02236251 Iteration 13 RMS(Cart)= 0.00002484 RMS(Int)= 0.02236273 Iteration 14 RMS(Cart)= 0.00000739 RMS(Int)= 0.02236280 Iteration 15 RMS(Cart)= 0.00000222 RMS(Int)= 0.02236282 Iteration 16 RMS(Cart)= 0.00000066 RMS(Int)= 0.02236282 ITry= 1 IFail=0 DXMaxC= 9.83D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.57280683 RMS(Int)= 0.28500803 Iteration 2 RMS(Cart)= 0.62497555 RMS(Int)= 0.22423356 Iteration 3 RMS(Cart)= 0.46058642 RMS(Int)= 0.15462099 Iteration 4 RMS(Cart)= 0.33751015 RMS(Int)= 0.09999846 Iteration 5 RMS(Cart)= 0.33344312 RMS(Int)= 0.05579598 Iteration 6 RMS(Cart)= 0.31384211 RMS(Int)= 0.02695819 Iteration 7 RMS(Cart)= 0.05016775 RMS(Int)= 0.01845676 Iteration 8 RMS(Cart)= 0.00837900 RMS(Int)= 0.01818293 Iteration 9 RMS(Cart)= 0.00032036 RMS(Int)= 0.01818273 Iteration 10 RMS(Cart)= 0.00004096 RMS(Int)= 0.01818273 Iteration 11 RMS(Cart)= 0.00000185 RMS(Int)= 0.01818273 Iteration 12 RMS(Cart)= 0.00000022 RMS(Int)= 0.01818273 ITry= 2 IFail=0 DXMaxC= 8.96D+00 DCOld= 9.83D+00 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.57080756 RMS(Int)= 0.24646876 Iteration 2 RMS(Cart)= 0.62241854 RMS(Int)= 0.18183249 Iteration 3 RMS(Cart)= 0.40213191 RMS(Int)= 0.11618516 Iteration 4 RMS(Cart)= 0.32819743 RMS(Int)= 0.06601480 Iteration 5 RMS(Cart)= 0.32931139 RMS(Int)= 0.02848620 Iteration 6 RMS(Cart)= 0.13400502 RMS(Int)= 0.01483107 Iteration 7 RMS(Cart)= 0.00767278 RMS(Int)= 0.01445103 Iteration 8 RMS(Cart)= 0.00024205 RMS(Int)= 0.01445085 Iteration 9 RMS(Cart)= 0.00002448 RMS(Int)= 0.01445085 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.01445085 ITry= 3 IFail=0 DXMaxC= 8.03D+00 DCOld= 8.96D+00 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.56993600 RMS(Int)= 0.20764522 Iteration 2 RMS(Cart)= 0.59323622 RMS(Int)= 0.14068325 Iteration 3 RMS(Cart)= 0.35870100 RMS(Int)= 0.08018010 Iteration 4 RMS(Cart)= 0.32778273 RMS(Int)= 0.03536855 Iteration 5 RMS(Cart)= 0.23139362 RMS(Int)= 0.01250408 Iteration 6 RMS(Cart)= 0.01383372 RMS(Int)= 0.01114255 Iteration 7 RMS(Cart)= 0.00023746 RMS(Int)= 0.01114226 Iteration 8 RMS(Cart)= 0.00001352 RMS(Int)= 0.01114226 Iteration 9 RMS(Cart)= 0.00000050 RMS(Int)= 0.01114226 ITry= 4 IFail=0 DXMaxC= 7.04D+00 DCOld= 8.03D+00 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.57295031 RMS(Int)= 0.16767442 Iteration 2 RMS(Cart)= 0.53484558 RMS(Int)= 0.10050277 Iteration 3 RMS(Cart)= 0.33626415 RMS(Int)= 0.04609687 Iteration 4 RMS(Cart)= 0.29498684 RMS(Int)= 0.01254801 Iteration 5 RMS(Cart)= 0.04503693 RMS(Int)= 0.00825997 Iteration 6 RMS(Cart)= 0.00054120 RMS(Int)= 0.00825782 Iteration 7 RMS(Cart)= 0.00000863 RMS(Int)= 0.00825782 Iteration 8 RMS(Cart)= 0.00000021 RMS(Int)= 0.00825782 ITry= 5 IFail=0 DXMaxC= 6.02D+00 DCOld= 7.04D+00 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.57250225 RMS(Int)= 0.12740994 Iteration 2 RMS(Cart)= 0.45335970 RMS(Int)= 0.06455146 Iteration 3 RMS(Cart)= 0.32584096 RMS(Int)= 0.01911076 Iteration 4 RMS(Cart)= 0.12447227 RMS(Int)= 0.00596999 Iteration 5 RMS(Cart)= 0.00466001 RMS(Int)= 0.00579816 Iteration 6 RMS(Cart)= 0.00002594 RMS(Int)= 0.00579815 Iteration 7 RMS(Cart)= 0.00000047 RMS(Int)= 0.00579815 ITry= 6 IFail=0 DXMaxC= 5.03D+00 DCOld= 6.02D+00 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.55081449 RMS(Int)= 0.08823269 Iteration 2 RMS(Cart)= 0.39045122 RMS(Int)= 0.03249755 Iteration 3 RMS(Cart)= 0.21664155 RMS(Int)= 0.00578215 Iteration 4 RMS(Cart)= 0.01311902 RMS(Int)= 0.00376475 Iteration 5 RMS(Cart)= 0.00004442 RMS(Int)= 0.00376473 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00376473 ITry= 7 IFail=0 DXMaxC= 4.05D+00 DCOld= 5.03D+00 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.49851024 RMS(Int)= 0.05349549 Iteration 2 RMS(Cart)= 0.32363178 RMS(Int)= 0.01183905 Iteration 3 RMS(Cart)= 0.05077630 RMS(Int)= 0.00217123 Iteration 4 RMS(Cart)= 0.00075242 RMS(Int)= 0.00216092 Iteration 5 RMS(Cart)= 0.00000191 RMS(Int)= 0.00216092 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216092 ITry= 8 IFail=0 DXMaxC= 3.07D+00 DCOld= 4.05D+00 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.42043641 RMS(Int)= 0.02583119 Iteration 2 RMS(Cart)= 0.13852894 RMS(Int)= 0.00209680 Iteration 3 RMS(Cart)= 0.00574632 RMS(Int)= 0.00099269 Iteration 4 RMS(Cart)= 0.00000822 RMS(Int)= 0.00099269 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099269 ITry= 9 IFail=0 DXMaxC= 2.09D+00 DCOld= 3.07D+00 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53359 0.00037 0.00015 0.01875 0.00387 2.53746 R2 2.58189 0.00020 -0.00047 0.03118 0.00561 2.58750 R3 2.85049 -0.00051 -0.00017 -0.07129 -0.01443 2.83606 R4 2.90271 -0.00007 0.00102 0.02382 0.00575 2.90847 R5 2.07230 0.00032 0.00036 -0.00840 -0.00132 2.07098 R6 2.69412 -0.00039 -0.00062 0.00408 0.00009 2.69421 R7 2.67370 0.00049 0.00027 0.04512 0.00929 2.68299 R8 2.90340 -0.00098 -0.00060 -0.10612 -0.02165 2.88175 R9 2.07753 0.00016 0.00030 -0.01569 -0.00284 2.07470 R10 2.66499 -0.00011 -0.00018 -0.02940 -0.00606 2.65893 R11 2.84073 -0.00034 -0.00039 -0.01598 -0.00346 2.83728 R12 2.07625 0.00010 -0.00005 -0.00669 -0.00138 2.07487 R13 2.71072 0.00118 0.00170 0.03740 0.00918 2.71990 R14 2.04958 0.00001 0.00004 -0.00915 -0.00178 2.04780 R15 2.71285 -0.00110 0.00237 -0.09816 -0.01727 2.69558 R16 1.84999 0.00010 0.00028 -0.00305 -0.00033 1.84966 R17 1.83309 0.00006 0.00005 0.00202 0.00045 1.83354 R18 2.54654 -0.00014 -0.00016 0.00778 0.00140 2.54794 R19 2.28658 0.00103 0.00026 0.00692 0.00165 2.28823 R20 2.72891 -0.00078 -0.00091 -0.02861 -0.00664 2.72227 R21 2.06258 0.00023 0.00015 0.01397 0.00294 2.06552 R22 2.06775 -0.00008 0.00009 -0.03106 -0.00612 2.06163 R23 2.05784 0.00021 0.00052 -0.01494 -0.00247 2.05538 R24 2.90065 0.00108 0.00178 0.07687 0.01721 2.91786 R25 2.06663 0.00035 -0.00022 0.02343 0.00447 2.07110 R26 2.71092 -0.00152 -0.00238 -0.09638 -0.02188 2.68903 R27 2.87732 0.00025 -0.00130 0.03414 0.00553 2.88285 R28 2.92458 -0.00100 0.00097 -0.02070 -0.00320 2.92138 R29 2.06451 0.00054 0.00125 -0.01198 -0.00114 2.06337 R30 2.66832 0.00076 -0.00189 0.03657 0.00519 2.67351 R31 2.68824 -0.00087 -0.00281 0.01915 0.00102 2.68926 R32 2.89435 0.00169 -0.00034 0.11354 0.02248 2.91683 R33 2.07525 0.00005 0.00054 -0.01084 -0.00163 2.07362 R34 2.68681 -0.00056 -0.00097 -0.01272 -0.00351 2.68330 R35 2.96376 -0.00088 -0.00060 -0.10768 -0.02185 2.94191 R36 2.06414 0.00017 0.00045 -0.01295 -0.00214 2.06200 R37 2.70083 0.00104 0.00193 0.02765 0.00746 2.70829 R38 2.05230 0.00045 0.00043 0.04138 0.00870 2.06100 R39 2.72293 -0.00155 -0.00786 0.06237 0.00461 2.72754 R40 1.83179 0.00166 0.00080 0.10801 0.02241 1.85420 R41 1.84104 -0.00050 0.00061 -0.04639 -0.00867 1.83237 R42 2.52470 0.00015 0.00190 -0.05921 -0.00994 2.51475 R43 2.29252 0.00041 0.00024 -0.00956 -0.00167 2.29085 R44 2.71986 0.00069 -0.00005 0.03599 0.00714 2.72700 R45 2.05900 0.00011 0.00022 -0.01097 -0.00197 2.05703 R46 2.06460 0.00011 0.00017 -0.00466 -0.00076 2.06384 R47 2.06493 0.00008 0.00005 -0.00372 -0.00070 2.06423 R48 2.90160 -0.00083 0.00189 0.01221 0.00290 2.90450 R49 2.07476 0.00032 -0.00113 0.03323 0.00551 2.08027 R50 2.70185 -0.00108 0.00420 -0.07872 -0.01035 2.69150 R51 2.87510 0.00001 -0.00023 -0.01839 -0.00391 2.87119 R52 2.92425 0.00079 0.00331 0.09985 0.02417 2.94842 R53 2.06386 0.00021 0.00059 -0.01274 -0.00196 2.06190 R54 2.68859 0.00102 0.00521 0.03310 0.01277 2.70137 R55 2.66764 -0.00082 -0.00491 -0.01937 -0.00878 2.65885 R56 2.89619 -0.00081 0.00298 -0.07778 -0.01206 2.88413 R57 2.07473 0.00010 -0.00008 -0.00173 -0.00043 2.07430 R58 2.68094 -0.00128 -0.00219 -0.09193 -0.02058 2.66037 R59 2.97333 -0.00110 -0.00288 -0.24612 -0.05405 2.91928 R60 2.07106 0.00027 -0.00355 0.03338 0.00313 2.07419 R61 2.67312 0.00123 0.00505 0.14470 0.03399 2.70711 R62 2.06007 0.00100 0.00212 0.00094 0.00231 2.06238 R63 2.69934 -0.00009 0.00067 -0.03286 -0.00590 2.69344 R64 1.84006 -0.00063 0.00048 -0.01462 -0.00244 1.83762 R65 1.83751 0.00053 -0.00200 0.05831 0.00966 1.84717 R66 2.53927 0.00009 0.00051 -0.02429 -0.00435 2.53493 R67 2.28885 0.00048 -0.00082 0.01376 0.00194 2.29079 R68 2.72601 0.00002 0.00017 0.01377 0.00292 2.72893 R69 2.06445 0.00008 0.00005 -0.00646 -0.00124 2.06321 R70 2.06410 0.00010 0.00007 -0.00520 -0.00097 2.06313 R71 2.05841 0.00021 0.00022 -0.00339 -0.00046 2.05796 R72 2.92674 -0.00074 -0.00012 -0.02933 -0.00593 2.92081 R73 2.07070 0.00031 0.00017 0.00166 0.00050 2.07120 R74 2.70486 -0.00013 -0.00055 -0.00847 -0.00218 2.70268 R75 2.92522 -0.00155 -0.00041 -0.05146 -0.01070 2.91452 R76 2.91458 0.00023 0.00035 0.01747 0.00387 2.91844 R77 2.07077 0.00014 0.00021 0.00342 0.00089 2.07166 R78 2.75427 0.00009 0.00034 0.01719 0.00369 2.75796 R79 2.59508 0.00004 -0.00039 -0.01055 -0.00250 2.59258 R80 2.90912 -0.00019 0.00008 -0.04541 -0.00897 2.90015 R81 2.07524 0.00028 0.00047 -0.00450 -0.00043 2.07481 R82 2.69244 -0.00044 -0.00109 0.00689 0.00029 2.69273 R83 2.90001 -0.00010 0.00012 -0.00270 -0.00050 2.89951 R84 2.07146 0.00010 0.00002 -0.01000 -0.00198 2.06949 R85 2.67424 -0.00064 -0.00020 -0.01355 -0.00291 2.67132 R86 2.07110 0.00007 0.00002 -0.00560 -0.00110 2.07000 R87 1.84419 -0.00011 -0.00010 0.00086 0.00007 1.84426 R88 1.83475 -0.00004 -0.00001 -0.00075 -0.00016 1.83459 R89 1.85107 -0.00022 -0.00004 -0.01932 -0.00390 1.84716 R90 2.53110 0.00096 -0.00057 0.02633 0.00470 2.53579 R91 2.28535 0.00017 0.00053 -0.00205 0.00012 2.28548 R92 1.85823 0.00021 0.00025 -0.01481 -0.00271 1.85552 A1 2.16607 -0.00001 0.00065 -0.00579 -0.00096 2.16512 A2 2.11797 -0.00058 -0.00003 -0.12353 -0.02462 2.09335 A3 1.99825 0.00059 -0.00046 0.13289 0.02624 2.02449 A4 1.88998 0.00053 -0.00194 0.06487 0.01092 1.90090 A5 1.95179 0.00030 0.00091 -0.04204 -0.00763 1.94417 A6 1.98140 -0.00268 0.00422 -0.19352 -0.03427 1.94713 A7 1.89095 -0.00042 0.00018 0.04267 0.00873 1.89968 A8 1.85042 0.00062 -0.00290 0.00274 -0.00252 1.84790 A9 1.89468 0.00171 -0.00083 0.13603 0.02623 1.92091 A10 1.88932 0.00011 0.00019 -0.01897 -0.00375 1.88557 A11 1.87316 -0.00002 -0.00134 0.02524 0.00373 1.87689 A12 1.97318 -0.00049 0.00109 -0.03461 -0.00592 1.96726 A13 1.88077 -0.00002 0.00046 -0.00151 0.00020 1.88097 A14 1.88982 0.00033 -0.00061 -0.05687 -0.01200 1.87782 A15 1.95457 0.00009 0.00020 0.08552 0.01732 1.97188 A16 1.92613 0.00039 0.00037 -0.00478 -0.00085 1.92528 A17 1.87305 0.00002 -0.00072 0.12103 0.02340 1.89645 A18 1.85283 0.00000 0.00087 -0.06591 -0.01262 1.84022 A19 1.91197 0.00018 0.00078 0.04134 0.00894 1.92091 A20 1.97035 -0.00075 -0.00094 -0.13439 -0.02802 1.94233 A21 1.92642 0.00020 -0.00036 0.05273 0.01032 1.93674 A22 2.12422 -0.00017 -0.00018 -0.02178 -0.00554 2.11868 A23 2.05698 0.00012 0.00019 0.02006 0.00331 2.06029 A24 2.10120 0.00005 -0.00010 0.01695 0.00240 2.10360 A25 2.03689 -0.00030 0.00021 -0.05400 -0.01124 2.02564 A26 2.10694 0.00218 0.00058 0.14388 0.02935 2.13629 A27 1.86430 0.00055 -0.00052 0.06134 0.01174 1.87604 A28 1.88219 -0.00006 -0.00088 0.01592 0.00230 1.88449 A29 2.09083 -0.00099 -0.00147 -0.04239 -0.00998 2.08085 A30 2.10107 0.00075 0.00101 0.05888 0.01276 2.11383 A31 2.09082 0.00028 0.00058 -0.01499 -0.00245 2.08838 A32 2.14989 -0.00015 0.00084 -0.05494 -0.01014 2.13975 A33 1.82634 0.00038 0.00095 0.02321 0.00556 1.83190 A34 1.93854 0.00029 0.00059 0.04574 0.00971 1.94825 A35 1.95294 -0.00038 -0.00126 -0.06355 -0.01397 1.93896 A36 1.90321 0.00017 0.00051 0.02836 0.00612 1.90933 A37 1.92262 0.00003 0.00050 0.00582 0.00166 1.92429 A38 1.91790 -0.00044 -0.00115 -0.03438 -0.00803 1.90987 A39 1.89104 -0.00098 0.00464 -0.21751 -0.03897 1.85207 A40 1.91302 -0.00035 -0.00282 0.08013 0.01291 1.92592 A41 1.94969 0.00050 -0.00181 0.14973 0.02835 1.97804 A42 1.92129 0.00035 -0.00175 -0.03219 -0.00806 1.91323 A43 1.84000 0.00053 0.00232 0.07911 0.01843 1.85843 A44 1.94686 -0.00005 -0.00025 -0.06891 -0.01439 1.93248 A45 1.93194 0.00072 0.00039 0.10264 0.02102 1.95297 A46 1.96835 0.00042 0.00191 -0.00927 -0.00011 1.96824 A47 1.86994 -0.00251 -0.00495 -0.04708 -0.01435 1.85559 A48 1.83903 -0.00055 -0.00202 -0.06305 -0.01475 1.82428 A49 1.89779 0.00060 0.00369 -0.02428 -0.00109 1.89670 A50 1.95662 0.00144 0.00127 0.04460 0.01044 1.96706 A51 1.91000 -0.00034 0.00345 -0.13424 -0.02339 1.88661 A52 1.88944 0.00036 -0.00161 0.09822 0.01754 1.90698 A53 1.96842 -0.00104 -0.00188 0.01418 0.00125 1.96966 A54 1.89146 0.00009 0.00334 -0.13224 -0.02283 1.86863 A55 1.86311 0.00119 -0.00164 0.18625 0.03549 1.89861 A56 1.93994 -0.00023 -0.00132 -0.04349 -0.00985 1.93009 A57 1.94603 0.00030 0.00109 0.06653 0.01418 1.96021 A58 1.89691 -0.00008 -0.00121 -0.02905 -0.00797 1.88894 A59 1.89898 0.00035 0.00030 -0.13114 -0.02606 1.87292 A60 1.90313 0.00045 -0.00074 0.20009 0.03913 1.94226 A61 1.94456 -0.00050 -0.00140 0.03474 0.00593 1.95049 A62 1.87220 -0.00054 0.00200 -0.15132 -0.02871 1.84349 A63 1.86343 0.00002 -0.00232 0.16892 0.03148 1.89491 A64 1.92681 -0.00065 -0.00033 0.07030 0.01383 1.94065 A65 1.92803 0.00044 -0.00155 -0.03787 -0.00892 1.91912 A66 1.90681 0.00062 0.00217 -0.08620 -0.01527 1.89155 A67 1.91711 -0.00047 -0.00038 -0.08591 -0.01770 1.89941 A68 1.92075 0.00004 0.00230 -0.02607 -0.00334 1.91741 A69 1.97352 0.00101 -0.00286 0.10411 0.01803 1.99156 A70 2.01215 -0.00192 0.00097 -0.00157 0.00066 2.01281 A71 1.86570 0.00015 -0.00493 0.06066 0.00720 1.87290 A72 1.85983 0.00045 -0.00372 0.09872 0.01603 1.87586 A73 1.98447 0.00012 0.00034 -0.01034 -0.00174 1.98273 A74 2.12093 0.00004 0.00201 -0.01183 -0.00037 2.12055 A75 2.17716 -0.00015 -0.00237 0.02084 0.00179 2.17894 A76 2.01128 -0.00012 -0.00066 -0.02160 -0.00499 2.00629 A77 1.83982 -0.00014 -0.00018 0.00232 0.00028 1.84011 A78 1.92748 -0.00021 -0.00027 0.00851 0.00143 1.92892 A79 1.92535 0.00004 0.00054 -0.03941 -0.00735 1.91801 A80 1.93248 0.00017 0.00032 0.00322 0.00096 1.93344 A81 1.93178 0.00012 -0.00002 0.02528 0.00503 1.93682 A82 1.90641 0.00003 -0.00037 -0.00008 -0.00039 1.90602 A83 1.88164 -0.00029 0.00232 -0.23943 -0.04523 1.83641 A84 1.91389 -0.00004 -0.00535 0.20610 0.02879 1.94269 A85 1.95786 -0.00013 -0.00020 0.05573 0.01430 1.97216 A86 1.90811 0.00051 -0.00096 0.00660 0.00263 1.91074 A87 1.85589 0.00031 0.00206 -0.06704 -0.01261 1.84328 A88 1.94409 -0.00032 0.00237 0.01750 0.00727 1.95136 A89 1.93499 0.00009 0.00101 -0.06071 -0.00965 1.92534 A90 1.97419 -0.00049 -0.00618 0.05451 0.00149 1.97568 A91 1.87796 -0.00006 0.00419 0.01964 0.00826 1.88623 A92 1.82646 0.00026 -0.00112 0.01050 0.00178 1.82824 A93 1.93010 0.00004 0.00081 0.02560 0.00552 1.93562 A94 1.92073 0.00016 0.00115 -0.05041 -0.00765 1.91308 A95 1.93501 -0.00129 -0.00802 -0.11877 -0.03333 1.90168 A96 1.87501 0.00041 0.00082 -0.08783 -0.01518 1.85983 A97 1.96379 -0.00031 -0.00064 0.03835 0.00604 1.96983 A98 1.88928 0.00039 0.00015 -0.01388 -0.00290 1.88639 A99 1.86942 0.00097 0.00666 0.06690 0.02058 1.89000 A100 1.93057 -0.00017 0.00090 0.11445 0.02343 1.95401 A101 1.92997 0.00195 0.00170 -0.00164 -0.00512 1.92485 A102 1.88805 0.00055 0.00710 0.05715 0.01958 1.90763 A103 1.88172 -0.00346 0.00717 -0.19176 -0.02783 1.85389 A104 1.89664 -0.00146 0.00399 -0.07302 -0.00732 1.88933 A105 1.93272 0.00179 0.00746 0.10797 0.02941 1.96213 A106 1.93443 0.00064 -0.02782 0.10155 -0.00876 1.92566 A107 1.89227 0.00069 -0.00425 0.12444 0.02285 1.91512 A108 1.90177 0.00055 0.00981 0.01399 0.01597 1.91774 A109 1.91338 -0.00114 0.00144 -0.07624 -0.01550 1.89787 A110 1.92597 -0.00091 -0.00739 0.13726 0.00934 1.93531 A111 1.90655 0.00040 -0.00047 -0.12111 -0.02106 1.88550 A112 1.92360 0.00040 0.00077 -0.07567 -0.01195 1.91165 A113 1.95612 0.00080 -0.00619 0.11189 0.01369 1.96981 A114 2.04706 -0.00041 0.00088 -0.02265 -0.00365 2.04341 A115 1.85592 -0.00013 0.00171 -0.00440 0.00083 1.85675 A116 1.84105 0.00076 0.01357 -0.10252 -0.00694 1.83411 A117 1.97024 -0.00021 0.00110 0.02204 0.00431 1.97455 A118 2.13954 0.00032 -0.00262 0.01711 -0.00040 2.13914 A119 2.17183 -0.00011 0.00153 -0.01540 -0.00275 2.16908 A120 2.01141 0.00001 -0.00076 -0.00675 -0.00211 2.00930 A121 1.92561 0.00002 0.00007 0.00392 0.00085 1.92647 A122 1.92615 -0.00026 -0.00046 -0.01779 -0.00402 1.92214 A123 1.83890 0.00001 0.00006 -0.00035 -0.00001 1.83889 A124 1.90479 0.00013 0.00005 0.01807 0.00367 1.90846 A125 1.93465 0.00008 0.00024 0.00447 0.00114 1.93579 A126 1.93328 0.00000 0.00002 -0.00938 -0.00186 1.93142 A127 1.88289 0.00000 0.00054 0.01348 0.00331 1.88620 A128 1.97814 0.00038 0.00023 -0.04795 -0.00951 1.96863 A129 1.97661 -0.00039 -0.00050 -0.03119 -0.00686 1.96975 A130 1.83018 0.00005 -0.00007 0.11148 0.02222 1.85240 A131 1.86142 0.00029 0.00068 -0.01363 -0.00204 1.85938 A132 1.92424 -0.00029 -0.00078 -0.01738 -0.00428 1.91996 A133 1.92393 -0.00022 -0.00067 -0.02371 -0.00540 1.91853 A134 1.90645 -0.00005 0.00040 -0.02649 -0.00508 1.90137 A135 1.97408 0.00010 0.00039 0.00721 0.00188 1.97596 A136 1.88162 0.00005 0.00035 0.00187 0.00070 1.88232 A137 1.88858 -0.00009 -0.00057 -0.01164 -0.00292 1.88566 A138 1.88663 0.00021 0.00011 0.05424 0.01107 1.89770 A139 1.94591 0.00012 0.00088 -0.06963 -0.01319 1.93272 A140 1.89286 -0.00011 -0.00088 0.03208 0.00552 1.89838 A141 1.87493 -0.00010 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-0.57650 -0.11929 1.16987 D230 -1.00591 0.00017 -0.00764 0.29454 0.05124 -0.95467 D231 1.08209 0.00011 -0.00706 0.21652 0.03625 1.11834 D232 -3.12537 0.00032 -0.00523 0.30193 0.05509 -3.07028 D233 -3.03400 0.00019 -0.00855 0.33915 0.05934 -2.97466 D234 -0.94599 0.00012 -0.00797 0.26112 0.04434 -0.90165 D235 1.12973 0.00033 -0.00615 0.34653 0.06318 1.19291 D236 1.20866 0.00026 -0.00828 0.28978 0.04974 1.25840 D237 -2.98652 0.00020 -0.00770 0.21176 0.03474 -2.95178 D238 -0.91080 0.00041 -0.00587 0.29717 0.05358 -0.85721 D239 1.09063 0.00040 0.00250 0.24311 0.05098 1.14161 D240 -1.11946 0.00071 0.00217 0.30450 0.06313 -1.05634 D241 3.10931 0.00062 0.00268 0.25403 0.05356 -3.12031 D242 -0.01225 0.00001 -0.00487 0.51409 0.09805 0.08580 D243 -3.12420 -0.00013 -0.00305 0.35589 0.06802 -3.05618 Item Value Threshold Converged? Maximum Force 0.003457 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 2.090915 0.001800 NO RMS Displacement 0.526774 0.001200 NO Predicted change in Energy=-2.683713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:31:05 2014, MaxMem= 1048576000 cpu: 10.6 (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 -7.708854 0.347923 0.641160 2 6 0 -6.004721 -0.062122 -0.955879 3 6 0 -6.567502 1.105566 -1.785694 4 6 0 -8.089458 1.049203 -1.708496 5 6 0 -8.532577 0.862243 -0.286187 6 1 0 -6.278570 0.937694 -2.831486 7 1 0 -8.496485 1.986736 -2.109629 8 1 0 -9.544946 1.108395 0.011822 9 1 0 -6.384639 -1.004792 -1.365841 10 8 0 -6.395511 0.035969 0.411718 11 8 0 -4.590367 -0.137919 -1.053979 12 8 0 -6.163282 2.362375 -1.299059 13 1 0 -5.195395 2.430311 -1.427979 14 8 0 -8.473354 -0.070804 -2.526920 15 1 0 -9.395405 -0.290779 -2.319919 16 6 0 -8.207257 0.110362 2.036685 17 8 0 -7.555032 -0.764500 2.828623 18 8 0 -9.171639 0.703471 2.466121 19 6 0 -6.776062 -1.856118 2.302506 20 1 0 -6.918050 -2.673038 3.014677 21 1 0 -7.131989 -2.166763 1.319131 22 1 0 -5.723189 -1.590750 2.238947 23 6 0 -2.469439 -0.732661 -0.069261 24 6 0 -0.901556 1.031712 -0.385013 25 6 0 -1.842695 1.826624 0.548942 26 6 0 -3.288929 1.642101 0.042177 27 6 0 -3.731277 0.149486 0.047880 28 1 0 -2.056282 -0.808579 0.943015 29 1 0 -1.608998 2.896096 0.473368 30 1 0 -3.948034 2.252896 0.661164 31 1 0 -4.237693 -0.083291 0.985347 32 1 0 -0.600212 1.618709 -1.254980 33 8 0 -1.515847 -0.120385 -0.929863 34 8 0 0.257550 0.725559 0.381765 35 8 0 -1.772966 1.394573 1.899759 36 1 0 -0.823000 1.321491 2.134225 37 8 0 -3.356338 2.211077 -1.271475 38 1 0 -3.135494 1.510201 -1.904107 39 6 0 -2.768743 -2.158213 -0.522562 40 8 0 -2.118985 -2.513203 -1.628317 41 8 0 -3.496533 -2.886648 0.117193 42 6 0 -2.372221 -3.861159 -2.077016 43 1 0 -1.772907 -3.984111 -2.977354 44 1 0 -2.074509 -4.581544 -1.312051 45 1 0 -3.435231 -3.986895 -2.294769 46 6 0 2.662674 0.847559 0.002531 47 6 0 3.855368 -1.124637 0.587339 48 6 0 2.846801 -1.889911 -0.324519 49 6 0 1.437374 -1.374594 -0.046487 50 6 0 1.348516 0.136108 -0.356885 51 1 0 3.256614 0.842965 -0.924315 52 1 0 2.889787 -2.944336 -0.022477 53 1 0 0.724348 -1.901065 -0.693930 54 1 0 1.167597 0.279373 -1.423568 55 1 0 4.033459 -1.683408 1.507438 56 8 0 3.368343 0.147023 1.022265 57 8 0 5.050907 -0.950957 -0.133898 58 8 0 3.115202 -1.724007 -1.696509 59 1 0 3.984586 -2.129058 -1.856868 60 8 0 1.168986 -1.666274 1.330125 61 1 0 0.659678 -0.899146 1.658129 62 6 0 2.467307 2.312331 0.355737 63 8 0 3.197968 2.701963 1.411077 64 8 0 1.699644 3.031899 -0.246281 65 6 0 3.034765 4.085103 1.792765 66 1 0 3.316413 4.742851 0.968097 67 1 0 1.996871 4.278125 2.071091 68 1 0 3.694729 4.228406 2.647097 69 6 0 7.399536 -1.422338 -0.425674 70 6 0 7.214078 0.901494 -1.034431 71 6 0 6.700085 1.357264 0.348745 72 6 0 6.650783 0.175443 1.326574 73 6 0 6.271316 -1.112740 0.584389 74 1 0 8.144169 -2.049341 0.077985 75 1 0 5.691196 1.774082 0.230931 76 1 0 7.668056 0.048207 1.711629 77 1 0 6.169786 -1.928819 1.307989 78 1 0 6.371381 0.586492 -1.660897 79 8 0 8.094304 -0.249055 -0.857141 80 8 0 7.899928 1.881506 -1.706291 81 1 0 8.344135 2.424865 -1.028132 82 8 0 7.596518 2.357621 0.824271 83 1 0 7.323979 2.583074 1.728371 84 8 0 5.835989 0.452268 2.448071 85 1 0 4.912331 0.553289 2.144570 86 6 0 6.906190 -2.222925 -1.648109 87 8 0 7.560681 -1.915663 -2.778545 88 8 0 6.019829 -3.044124 -1.596151 89 1 0 8.274205 -1.287898 -2.531730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1352567 0.0218242 0.0207481 Leave Link 202 at Sat Mar 29 12:31:05 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 7723.6771248250 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 12:31:05 2014, MaxMem= 1048576000 cpu: 0.6 (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= 678 678 695 703 714 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:31:10 2014, MaxMem= 1048576000 cpu: 40.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:31:10 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.020428 0.044426 -0.056465 Rot= 0.999994 -0.003260 -0.000269 0.000785 Ang= -0.39 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= -2856.85794340216 Leave Link 401 at Sat Mar 29 12:31:21 2014, MaxMem= 1048576000 cpu: 80.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.17248518779 DIIS: error= 9.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.17248518779 IErMin= 1 ErrMin= 9.80D-03 ErrMax= 9.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-01 BMatP= 4.31D-01 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 GapD= 1.347 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.29D-03 MaxDP=5.73D-02 OVMax= 9.05D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.28D-03 CP: 9.91D-01 E= -2856.94155407869 Delta-E= -0.769068890901 Rises=F Damp=F DIIS: error= 2.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94155407869 IErMin= 2 ErrMin= 2.33D-03 ErrMax= 2.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 4.31D-01 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02 Coeff-Com: -0.820D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.801D-02 0.101D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.39D-04 MaxDP=2.88D-02 DE=-7.69D-01 OVMax= 3.15D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.33D-04 CP: 9.89D-01 1.05D+00 E= -2856.92985558090 Delta-E= 0.011698497790 Rises=F Damp=F DIIS: error= 4.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94155407869 IErMin= 2 ErrMin= 2.33D-03 ErrMax= 4.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 1.85D-02 IDIUse=3 WtCom= 1.36D-01 WtEn= 8.64D-01 Coeff-Com: -0.481D-01 0.634D+00 0.414D+00 Coeff-En: 0.000D+00 0.626D+00 0.374D+00 Coeff: -0.653D-02 0.627D+00 0.379D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=1.80D-02 DE= 1.17D-02 OVMax= 1.95D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 6.45D-05 CP: 9.90D-01 1.07D+00 4.63D-01 E= -2856.95918440733 Delta-E= -0.029328826431 Rises=F Damp=F DIIS: error= 5.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95918440733 IErMin= 4 ErrMin= 5.68D-04 ErrMax= 5.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 1.85D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 Coeff-Com: -0.191D-01 0.208D+00 0.146D+00 0.665D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.190D-01 0.207D+00 0.145D+00 0.666D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=3.14D-03 DE=-2.93D-02 OVMax= 3.89D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.95D-05 CP: 9.90D-01 1.08D+00 4.73D-01 8.09D-01 E= -2856.95927725110 Delta-E= -0.000092843777 Rises=F Damp=F DIIS: error= 5.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95927725110 IErMin= 5 ErrMin= 5.05D-04 ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 2.95D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 Coeff-Com: -0.539D-02 0.431D-01 0.348D-01 0.463D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.406D+00 0.594D+00 Coeff: -0.536D-02 0.429D-01 0.346D-01 0.463D+00 0.465D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.82D-03 DE=-9.28D-05 OVMax= 2.35D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 9.42D-06 CP: 9.90D-01 1.08D+00 4.74D-01 9.02D-01 5.98D-01 E= -2856.95944339854 Delta-E= -0.000166147440 Rises=F Damp=F DIIS: error= 8.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95944339854 IErMin= 6 ErrMin= 8.43D-05 ErrMax= 8.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 2.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-03 0.149D-02 0.338D-02 0.180D+00 0.249D+00 0.567D+00 Coeff: -0.978D-03 0.149D-02 0.338D-02 0.180D+00 0.249D+00 0.567D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=3.85D-04 DE=-1.66D-04 OVMax= 4.60D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95916939141 Delta-E= 0.000274007132 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95916939141 IErMin= 1 ErrMin= 6.21D-05 ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-06 BMatP= 8.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=3.85D-04 DE= 2.74D-04 OVMax= 4.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.95917347522 Delta-E= -0.000004083813 Rises=F Damp=F DIIS: error= 4.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95917347522 IErMin= 2 ErrMin= 4.38D-05 ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-06 BMatP= 8.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D+00 0.610D+00 Coeff: 0.390D+00 0.610D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=3.96D-04 DE=-4.08D-06 OVMax= 4.74D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 1.00D+00 9.84D-01 E= -2856.95917460954 Delta-E= -0.000001134318 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95917460954 IErMin= 2 ErrMin= 4.38D-05 ErrMax= 4.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 4.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-01 0.450D+00 0.531D+00 Coeff: 0.187D-01 0.450D+00 0.531D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.51D-04 DE=-1.13D-06 OVMax= 2.93D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.17D-07 CP: 1.00D+00 9.99D-01 5.69D-01 E= -2856.95917683992 Delta-E= -0.000002230374 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95917683992 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 3.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-02 0.267D+00 0.346D+00 0.391D+00 Coeff: -0.446D-02 0.267D+00 0.346D+00 0.391D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=5.43D-05 DE=-2.23D-06 OVMax= 6.26D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.00D+00 5.74D-01 4.38D-01 E= -2856.95917700131 Delta-E= -0.000000161395 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95917700131 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.131D+00 0.172D+00 0.216D+00 0.484D+00 Coeff: -0.312D-02 0.131D+00 0.172D+00 0.216D+00 0.484D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.22D-08 MaxDP=8.03D-06 DE=-1.61D-07 OVMax= 9.44D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.93D-08 CP: 1.00D+00 1.00D+00 5.72D-01 4.44D-01 7.66D-01 E= -2856.95917700463 Delta-E= -0.000000003314 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95917700463 IErMin= 6 ErrMin= 4.03D-07 ErrMax= 4.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 3.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-03 0.275D-01 0.367D-01 0.519D-01 0.222D+00 0.662D+00 Coeff: -0.883D-03 0.275D-01 0.367D-01 0.519D-01 0.222D+00 0.662D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=2.28D-06 DE=-3.31D-09 OVMax= 5.06D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.00D+00 5.72D-01 4.48D-01 8.12D-01 CP: 8.46D-01 E= -2856.95917700474 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95917700474 IErMin= 7 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-03 0.250D-02 0.369D-02 0.830D-02 0.821D-01 0.402D+00 Coeff-Com: 0.502D+00 Coeff: -0.203D-03 0.250D-02 0.369D-02 0.830D-02 0.821D-01 0.402D+00 Coeff: 0.502D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.36D-06 DE=-1.18D-10 OVMax= 2.22D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.92D-09 CP: 1.00D+00 1.00D+00 5.73D-01 4.49D-01 8.22D-01 CP: 9.06D-01 6.72D-01 E= -2856.95917700469 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 8.53D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.95917700474 IErMin= 8 ErrMin= 8.53D-08 ErrMax= 8.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-12 BMatP= 6.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-04-0.432D-02-0.554D-02-0.600D-02 0.195D-02 0.106D+00 Coeff-Com: 0.313D+00 0.594D+00 Coeff: 0.628D-04-0.432D-02-0.554D-02-0.600D-02 0.195D-02 0.106D+00 Coeff: 0.313D+00 0.594D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.03D-09 MaxDP=6.18D-07 DE= 5.64D-11 OVMax= 6.79D-07 SCF Done: E(RB3LYP) = -2856.95917700 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0086 KE= 2.832525387777D+03 PE=-2.213975192452D+04 EE= 8.726590234913D+03 Leave Link 502 at Sat Mar 29 12:36:23 2014, MaxMem= 1048576000 cpu: 2406.6 (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 12:36:24 2014, MaxMem= 1048576000 cpu: 6.1 (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 12:36:24 2014, MaxMem= 1048576000 cpu: 0.2 (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 12:37:38 2014, MaxMem= 1048576000 cpu: 595.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.28319698D+00-8.88846377D-02-5.42038102D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002411071 0.003886929 -0.002852112 2 6 0.002350225 0.001718014 -0.002147997 3 6 0.001209501 0.000310386 0.002385872 4 6 -0.002671050 -0.001764027 0.001070693 5 6 0.001203234 -0.003221116 -0.000427225 6 1 0.001899972 0.000100705 -0.001155428 7 1 0.000598830 0.000065493 -0.000918925 8 1 -0.000417844 -0.000477359 0.000414209 9 1 -0.001573468 -0.000379992 0.000783516 10 8 0.001454943 -0.000345895 -0.000690857 11 8 0.001047947 -0.000548163 -0.000976303 12 8 0.000672547 -0.000924583 -0.000429457 13 1 0.001478617 0.001435744 -0.000034647 14 8 -0.001524742 0.001447366 -0.001411637 15 1 0.000012481 0.000201304 0.000060289 16 6 0.000785265 0.001027067 0.002555405 17 8 0.000975612 -0.001833824 -0.000173000 18 8 0.000768652 0.000505987 -0.000278861 19 6 -0.003153161 -0.001854501 0.002731401 20 1 0.000864880 0.000265488 -0.000315491 21 1 -0.000068868 -0.001149055 -0.000129269 22 1 0.002065879 -0.000281297 0.000194718 23 6 -0.000422857 -0.002201474 0.003590059 24 6 0.004313714 -0.000268720 0.003468405 25 6 -0.002986053 0.000891624 -0.001956305 26 6 0.004674290 0.004809372 0.001136332 27 6 -0.003784672 -0.001803761 0.003428762 28 1 0.000731442 -0.001898139 -0.000427747 29 1 0.002862162 -0.000440763 -0.000945078 30 1 -0.002800691 -0.002190294 0.000569366 31 1 0.001442798 0.000715989 -0.000334955 32 1 -0.000064695 0.002151671 0.000787568 33 8 0.002891381 0.003952921 -0.003511797 34 8 -0.001616026 -0.009007951 0.000124816 35 8 0.005186892 -0.002557017 0.001888590 36 1 -0.008748250 0.001981532 -0.004371799 37 8 -0.002160620 0.001697503 0.000632846 38 1 0.000221412 -0.002808559 -0.001637799 39 6 -0.001990927 0.002903927 0.006466599 40 8 0.001812200 -0.002429107 -0.005248342 41 8 -0.003248245 0.000502358 0.000722782 42 6 -0.000389505 0.001127149 0.000476540 43 1 0.000323993 0.000204438 -0.000663929 44 1 0.000116362 0.000118689 0.000460975 45 1 -0.000027322 -0.000507110 -0.000308025 46 6 0.007842224 -0.001095104 -0.007255532 47 6 -0.001014211 0.001568393 -0.003018971 48 6 0.001738157 0.002418011 0.004711998 49 6 -0.001601058 -0.004894389 0.002725495 50 6 -0.007748972 0.006369163 0.001970824 51 1 0.002508090 -0.000352022 0.001705213 52 1 0.000115944 -0.001355171 -0.001671148 53 1 -0.000303888 0.000619453 0.000828709 54 1 -0.000705665 -0.001399792 -0.000537723 55 1 -0.000243643 0.000803733 0.001172662 56 8 0.000139650 -0.000713978 0.002253852 57 8 -0.002725313 -0.002550292 0.001266073 58 8 -0.001524581 -0.000084291 -0.000242446 59 1 0.002798421 0.000251365 -0.001527133 60 8 -0.003583253 0.009350352 -0.005484250 61 1 0.000993755 -0.005800032 -0.000686634 62 6 -0.009153621 -0.000054762 0.006587604 63 8 0.002709307 0.001178936 -0.000828877 64 8 0.004321714 0.000733349 -0.003293356 65 6 0.000386638 -0.001220849 -0.000200963 66 1 -0.000089332 0.000313162 -0.000259733 67 1 -0.000492670 0.000253760 -0.000137008 68 1 0.000349902 -0.000112783 0.000288989 69 6 -0.002833141 -0.000339320 -0.000031802 70 6 -0.001695822 -0.000253438 -0.001911639 71 6 0.002069079 0.000062991 -0.001054513 72 6 -0.001746052 -0.001207245 0.001036277 73 6 0.002244738 0.002697431 0.001210047 74 1 0.001602775 0.001411847 0.000871297 75 1 0.000504822 0.000512184 -0.000288069 76 1 -0.000028145 -0.000345870 0.001270235 77 1 0.000248266 -0.001691696 -0.001074917 78 1 0.000863553 -0.000155227 0.000118222 79 8 0.002403193 -0.001631922 0.001751777 80 8 0.001422537 0.000752087 0.001159574 81 1 0.000463229 -0.000127162 -0.000177755 82 8 -0.000744691 0.000778104 -0.000862868 83 1 0.000143350 -0.000343886 -0.000213729 84 8 0.001465444 -0.000095086 0.002713486 85 1 -0.000017999 0.002887812 -0.001951915 86 6 -0.000759589 0.003647916 -0.000439943 87 8 0.001255030 -0.005322709 0.001592876 88 8 0.000444434 -0.003050032 -0.003218887 89 1 -0.003927770 0.004458053 -0.001468157 ------------------------------------------------------------------- Cartesian Forces: Max 0.009350352 RMS 0.002428463 Leave Link 716 at Sat Mar 29 12:37:38 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009669842 RMS 0.001915840 Search for a local minimum. Step number 46 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19158D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 33 32 35 38 39 40 34 41 46 44 DE= 9.77D-03 DEPred=-2.68D-03 R=-3.64D+00 Trust test=-3.64D+00 RLast= 1.81D+00 DXMaxT set to 1.06D-01 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 ITU= 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 -0.91489. Iteration 1 RMS(Cart)= 0.41686230 RMS(Int)= 0.02960513 Iteration 2 RMS(Cart)= 0.10381965 RMS(Int)= 0.00536898 Iteration 3 RMS(Cart)= 0.00616309 RMS(Int)= 0.00020295 Iteration 4 RMS(Cart)= 0.00019265 RMS(Int)= 0.00006971 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006971 ITry= 1 IFail=0 DXMaxC= 1.83D+00 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53746 0.00004 -0.00335 0.00000 -0.00334 2.53412 R2 2.58750 -0.00105 -0.00573 0.00000 -0.00571 2.58178 R3 2.83606 0.00404 0.01298 0.00000 0.01298 2.84904 R4 2.90847 -0.00181 -0.00396 0.00000 -0.00396 2.90451 R5 2.07098 0.00058 0.00167 0.00000 0.00167 2.07265 R6 2.69421 -0.00172 -0.00088 0.00000 -0.00087 2.69334 R7 2.68299 -0.00463 -0.00816 0.00000 -0.00816 2.67483 R8 2.88175 0.00364 0.01903 0.00000 0.01901 2.90076 R9 2.07470 0.00159 0.00298 0.00000 0.00298 2.07768 R10 2.65893 0.00091 0.00532 0.00000 0.00532 2.66425 R11 2.83728 0.00210 0.00267 0.00000 0.00266 2.83993 R12 2.07487 0.00017 0.00121 0.00000 0.00121 2.07608 R13 2.71990 -0.00011 -0.00622 0.00000 -0.00622 2.71368 R14 2.04780 0.00040 0.00169 0.00000 0.00169 2.04949 R15 2.69558 -0.00160 0.01883 0.00000 0.01883 2.71442 R16 1.84966 0.00157 0.00066 0.00000 0.00066 1.85032 R17 1.83354 -0.00005 -0.00035 0.00000 -0.00035 1.83319 R18 2.54794 0.00484 -0.00148 0.00000 -0.00148 2.54646 R19 2.28823 -0.00046 -0.00117 0.00000 -0.00117 2.28706 R20 2.72227 0.00123 0.00490 0.00000 0.00490 2.72717 R21 2.06552 -0.00052 -0.00250 0.00000 -0.00250 2.06302 R22 2.06163 0.00047 0.00572 0.00000 0.00572 2.06735 R23 2.05538 0.00192 0.00293 0.00000 0.00293 2.05830 R24 2.91786 -0.00307 -0.01345 0.00000 -0.01346 2.90440 R25 2.07110 0.00001 -0.00437 0.00000 -0.00437 2.06673 R26 2.68903 0.00537 0.01697 0.00000 0.01700 2.70603 R27 2.88285 -0.00169 -0.00673 0.00000 -0.00673 2.87612 R28 2.92138 0.00041 0.00417 0.00000 0.00417 2.92555 R29 2.06337 0.00051 0.00265 0.00000 0.00265 2.06602 R30 2.67351 -0.00048 -0.00717 0.00000 -0.00715 2.66636 R31 2.68926 -0.00373 -0.00454 0.00000 -0.00454 2.68473 R32 2.91683 -0.00217 -0.02101 0.00000 -0.02102 2.89581 R33 2.07362 0.00024 0.00218 0.00000 0.00218 2.07581 R34 2.68330 -0.00236 0.00197 0.00000 0.00197 2.68527 R35 2.94191 0.00008 0.01922 0.00000 0.01919 2.96110 R36 2.06200 0.00079 0.00254 0.00000 0.00254 2.06453 R37 2.70829 0.00057 -0.00435 0.00000 -0.00435 2.70394 R38 2.06100 -0.00111 -0.00741 0.00000 -0.00741 2.05359 R39 2.72754 -0.00296 -0.01431 0.00000 -0.01431 2.71323 R40 1.85420 -0.00966 -0.01947 0.00000 -0.01947 1.83473 R41 1.83237 0.00315 0.00872 0.00000 0.00872 1.84109 R42 2.51475 0.00569 0.01153 0.00000 0.01153 2.52629 R43 2.29085 0.00203 0.00184 0.00000 0.00184 2.29268 R44 2.72700 -0.00087 -0.00661 0.00000 -0.00661 2.72040 R45 2.05703 0.00071 0.00209 0.00000 0.00209 2.05912 R46 2.06384 0.00028 0.00091 0.00000 0.00091 2.06475 R47 2.06423 0.00015 0.00070 0.00000 0.00070 2.06493 R48 2.90450 0.00701 -0.00022 0.00000 -0.00011 2.90439 R49 2.08027 -0.00008 -0.00650 0.00000 -0.00650 2.07377 R50 2.69150 0.00011 0.01486 0.00000 0.01481 2.70631 R51 2.87119 0.00181 0.00328 0.00000 0.00328 2.87447 R52 2.94842 -0.00036 -0.01786 0.00000 -0.01794 2.93048 R53 2.06190 0.00054 0.00255 0.00000 0.00255 2.06445 R54 2.70137 -0.00183 -0.00499 0.00000 -0.00507 2.69629 R55 2.65885 0.00040 0.00173 0.00000 0.00173 2.66059 R56 2.88413 0.00206 0.01487 0.00000 0.01484 2.89897 R57 2.07430 0.00085 0.00029 0.00000 0.00029 2.07459 R58 2.66037 0.00199 0.01601 0.00000 0.01601 2.67638 R59 2.91928 -0.00126 0.04575 0.00000 0.04587 2.96516 R60 2.07419 -0.00059 -0.00742 0.00000 -0.00742 2.06678 R61 2.70711 -0.00617 -0.02461 0.00000 -0.02461 2.68249 R62 2.06238 0.00046 0.00061 0.00000 0.00061 2.06299 R63 2.69344 0.00212 0.00626 0.00000 0.00626 2.69971 R64 1.83762 0.00265 0.00285 0.00000 0.00285 1.84047 R65 1.84717 -0.00530 -0.01141 0.00000 -0.01141 1.83576 R66 2.53493 0.00079 0.00463 0.00000 0.00463 2.53956 R67 2.29079 -0.00067 -0.00282 0.00000 -0.00282 2.28797 R68 2.72893 -0.00083 -0.00246 0.00000 -0.00246 2.72648 R69 2.06321 0.00036 0.00120 0.00000 0.00120 2.06441 R70 2.06313 0.00048 0.00098 0.00000 0.00098 2.06411 R71 2.05796 0.00042 0.00070 0.00000 0.00070 2.05866 R72 2.92081 0.00116 0.00527 0.00000 0.00527 2.92608 R73 2.07120 0.00068 -0.00024 0.00000 -0.00024 2.07096 R74 2.70268 -0.00081 0.00130 0.00000 0.00129 2.70397 R75 2.91452 0.00389 0.00926 0.00000 0.00926 2.92378 R76 2.91844 -0.00055 -0.00308 0.00000 -0.00309 2.91536 R77 2.07166 -0.00069 -0.00055 0.00000 -0.00055 2.07111 R78 2.75796 -0.00156 -0.00294 0.00000 -0.00294 2.75502 R79 2.59258 0.00091 0.00179 0.00000 0.00179 2.59437 R80 2.90015 0.00341 0.00831 0.00000 0.00831 2.90846 R81 2.07481 -0.00024 0.00100 0.00000 0.00100 2.07580 R82 2.69273 -0.00043 -0.00166 0.00000 -0.00166 2.69107 R83 2.89951 0.00381 0.00061 0.00000 0.00062 2.90013 R84 2.06949 0.00046 0.00184 0.00000 0.00184 2.07133 R85 2.67132 0.00032 0.00241 0.00000 0.00241 2.67373 R86 2.07000 0.00053 0.00103 0.00000 0.00103 2.07103 R87 1.84426 0.00002 -0.00019 0.00000 -0.00019 1.84406 R88 1.83459 -0.00032 0.00014 0.00000 0.00014 1.83473 R89 1.84716 0.00092 0.00352 0.00000 0.00352 1.85069 R90 2.53579 -0.00161 -0.00503 0.00000 -0.00503 2.53077 R91 2.28548 0.00161 0.00057 0.00000 0.00057 2.28605 R92 1.85552 -0.00037 0.00280 0.00000 0.00280 1.85832 A1 2.16512 -0.00116 0.00171 0.00000 0.00176 2.16687 A2 2.09335 0.00222 0.02249 0.00000 0.02247 2.11582 A3 2.02449 -0.00108 -0.02460 0.00000 -0.02462 1.99987 A4 1.90090 0.00081 -0.01248 0.00000 -0.01247 1.88843 A5 1.94417 0.00143 0.00814 0.00000 0.00816 1.95233 A6 1.94713 0.00005 0.03677 0.00000 0.03675 1.98388 A7 1.89968 -0.00098 -0.00775 0.00000 -0.00775 1.89193 A8 1.84790 0.00172 -0.00142 0.00000 -0.00141 1.84649 A9 1.92091 -0.00300 -0.02507 0.00000 -0.02505 1.89586 A10 1.88557 -0.00112 0.00367 0.00000 0.00368 1.88925 A11 1.87689 0.00037 -0.00513 0.00000 -0.00514 1.87176 A12 1.96726 -0.00028 0.00682 0.00000 0.00683 1.97409 A13 1.88097 0.00107 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0.00000 -0.09421 -2.53235 D143 1.69341 0.00054 -0.07515 0.00000 -0.07512 1.61829 D144 -2.52899 -0.00208 -0.07513 0.00000 -0.07522 -2.60421 D145 1.72275 -0.00234 -0.09744 0.00000 -0.09744 1.62531 D146 -0.42889 -0.00166 -0.07835 0.00000 -0.07835 -0.50724 D147 -0.69500 -0.00004 0.04677 0.00000 0.04659 -0.64841 D148 -2.79333 -0.00077 0.04154 0.00000 0.04142 -2.75191 D149 1.41215 -0.00193 0.04374 0.00000 0.04366 1.45580 D150 -2.44845 0.00023 -0.01329 0.00000 -0.01319 -2.46163 D151 -0.33601 -0.00083 -0.00467 0.00000 -0.00468 -0.34069 D152 1.67420 -0.00049 -0.00573 0.00000 -0.00583 1.66837 D153 1.05482 -0.00124 -0.04637 0.00000 -0.04615 1.00867 D154 3.12992 -0.00043 -0.03318 0.00000 -0.03299 3.09692 D155 -1.07579 -0.00008 -0.05140 0.00000 -0.05126 -1.12705 D156 3.06922 -0.00017 -0.01600 0.00000 -0.01591 3.05330 D157 -1.13887 0.00064 -0.00281 0.00000 -0.00276 -1.14163 D158 0.93861 0.00099 -0.02103 0.00000 -0.02103 0.91758 D159 -1.09379 -0.00062 -0.04454 0.00000 -0.04446 -1.13825 D160 0.98130 0.00019 -0.03135 0.00000 -0.03131 0.95000 D161 3.05879 0.00055 -0.04957 0.00000 -0.04958 3.00921 D162 1.11789 -0.00138 -0.01197 0.00000 -0.01204 1.10585 D163 -3.05851 0.00014 0.00233 0.00000 0.00238 -3.05613 D164 -0.98056 -0.00082 -0.01239 0.00000 -0.01238 -0.99294 D165 -2.73809 0.00044 0.23929 0.00000 0.23928 -2.49881 D166 -0.61792 0.00218 0.19397 0.00000 0.19404 -0.42388 D167 1.46137 0.00113 0.21328 0.00000 0.21336 1.67473 D168 1.45888 -0.00045 0.23861 0.00000 0.23857 1.69744 D169 -2.70414 0.00129 0.19329 0.00000 0.19332 -2.51081 D170 -0.62485 0.00025 0.21260 0.00000 0.21265 -0.41220 D171 -0.67271 0.00141 0.27629 0.00000 0.27630 -0.39641 D172 1.44746 0.00314 0.23097 0.00000 0.23105 1.67851 D173 -2.75644 0.00210 0.25028 0.00000 0.25038 -2.50605 D174 2.48543 0.00043 -0.43877 0.00000 -0.43859 2.04685 D175 0.37871 0.00106 -0.45960 0.00000 -0.45984 -0.08112 D176 -1.73215 0.00201 -0.44460 0.00000 -0.44454 -2.17669 D177 2.76713 -0.00373 -0.06804 0.00000 -0.06805 2.69908 D178 -1.45235 -0.00503 -0.04948 0.00000 -0.04946 -1.50181 D179 0.65751 -0.00225 -0.03706 0.00000 -0.03706 0.62045 D180 -3.13129 -0.00237 -0.04541 0.00000 -0.04540 3.10650 D181 -0.01997 0.00203 0.03622 0.00000 0.03621 0.01624 D182 -1.04416 0.00002 -0.02089 0.00000 -0.02089 -1.06505 D183 1.06479 -0.00016 -0.02343 0.00000 -0.02343 1.04136 D184 -3.13501 0.00000 -0.01971 0.00000 -0.01971 3.12846 D185 -2.61580 0.00070 0.03544 0.00000 0.03544 -2.58036 D186 1.56611 -0.00172 0.01830 0.00000 0.01829 1.58441 D187 -0.51410 -0.00216 0.01223 0.00000 0.01222 -0.50188 D188 1.62510 0.00277 0.05685 0.00000 0.05685 1.68195 D189 -0.47617 0.00036 0.03971 0.00000 0.03969 -0.43647 D190 -2.55638 -0.00008 0.03364 0.00000 0.03362 -2.52276 D191 -0.56427 0.00169 0.04065 0.00000 0.04065 -0.52362 D192 -2.66554 -0.00073 0.02350 0.00000 0.02350 -2.64205 D193 1.53743 -0.00117 0.01743 0.00000 0.01742 1.55485 D194 -0.66094 -0.00067 -0.01499 0.00000 -0.01500 -0.67594 D195 -2.72313 -0.00028 -0.00419 0.00000 -0.00420 -2.72733 D196 1.55513 0.00100 0.00206 0.00000 0.00205 1.55718 D197 2.56003 -0.00142 -0.10163 0.00000 -0.10163 2.45840 D198 -0.58118 -0.00249 -0.13179 0.00000 -0.13178 -0.71296 D199 -1.65591 -0.00035 -0.09950 0.00000 -0.09951 -1.75542 D200 1.48607 -0.00143 -0.12966 0.00000 -0.12966 1.35641 D201 0.34458 -0.00338 -0.12053 0.00000 -0.12054 0.22404 D202 -2.79663 -0.00446 -0.15069 0.00000 -0.15069 -2.94732 D203 1.56793 0.00019 0.03211 0.00000 0.03211 1.60004 D204 -0.52958 -0.00062 0.03293 0.00000 0.03293 -0.49665 D205 -2.61218 0.00031 0.04257 0.00000 0.04257 -2.56961 D206 -0.49111 0.00011 0.02684 0.00000 0.02683 -0.46428 D207 -2.58861 -0.00070 0.02766 0.00000 0.02765 -2.56096 D208 1.61197 0.00023 0.03730 0.00000 0.03729 1.64926 D209 -2.60477 0.00122 0.03671 0.00000 0.03671 -2.56806 D210 1.58092 0.00041 0.03753 0.00000 0.03753 1.61844 D211 -0.50169 0.00134 0.04717 0.00000 0.04717 -0.45452 D212 1.19884 0.00041 -0.02647 0.00000 -0.02646 1.17238 D213 -0.88289 -0.00011 -0.03418 0.00000 -0.03418 -0.91707 D214 -2.92351 -0.00091 -0.03109 0.00000 -0.03109 -2.95460 D215 0.55761 -0.00077 0.02472 0.00000 0.02472 0.58234 D216 2.68660 0.00047 0.03048 0.00000 0.03048 2.71708 D217 -1.55811 0.00110 0.02599 0.00000 0.02599 -1.53212 D218 -0.60569 0.00039 0.00208 0.00000 0.00206 -0.60363 D219 1.42648 -0.00081 0.00146 0.00000 0.00145 1.42794 D220 -2.83826 -0.00229 -0.00957 0.00000 -0.00958 -2.84784 D221 1.48584 0.00121 0.00006 0.00000 0.00006 1.48589 D222 -2.76518 0.00001 -0.00056 0.00000 -0.00056 -2.76573 D223 -0.74673 -0.00147 -0.01159 0.00000 -0.01159 -0.75832 D224 -2.67606 0.00122 -0.00984 0.00000 -0.00985 -2.68591 D225 -0.64389 0.00002 -0.01046 0.00000 -0.01046 -0.65435 D226 1.37456 -0.00146 -0.02149 0.00000 -0.02149 1.35307 D227 -3.04825 -0.00019 0.09443 0.00000 0.09442 -2.95383 D228 -0.94120 0.00017 0.11252 0.00000 0.11252 -0.82867 D229 1.16987 0.00046 0.10398 0.00000 0.10398 1.27385 D230 -0.95467 -0.00158 -0.05669 0.00000 -0.05669 -1.01136 D231 1.11834 -0.00182 -0.04222 0.00000 -0.04222 1.07612 D232 -3.07028 -0.00223 -0.05712 0.00000 -0.05711 -3.12740 D233 -2.97466 -0.00098 -0.06527 0.00000 -0.06527 -3.03993 D234 -0.90165 -0.00122 -0.05079 0.00000 -0.05080 -0.95245 D235 1.19291 -0.00164 -0.06569 0.00000 -0.06570 1.12722 D236 1.25840 -0.00149 -0.05614 0.00000 -0.05614 1.20226 D237 -2.95178 -0.00173 -0.04167 0.00000 -0.04167 -2.99345 D238 -0.85721 -0.00214 -0.05657 0.00000 -0.05657 -0.91378 D239 1.14161 -0.00089 -0.04344 0.00000 -0.04342 1.09819 D240 -1.05634 -0.00225 -0.05497 0.00000 -0.05498 -1.11132 D241 -3.12031 -0.00226 -0.04557 0.00000 -0.04557 3.11730 D242 0.08580 -0.00595 -0.09596 0.00000 -0.09597 -0.01017 D243 -3.05618 -0.00487 -0.06615 0.00000 -0.06614 -3.12232 Item Value Threshold Converged? Maximum Force 0.009670 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 1.829669 0.001800 NO RMS Displacement 0.496453 0.001200 NO Predicted change in Energy=-1.093027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:37:39 2014, MaxMem= 1048576000 cpu: 6.1 (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 -7.516147 -0.148215 0.948800 2 6 0 -5.980024 -0.014579 -0.859054 3 6 0 -6.706317 1.259851 -1.318073 4 6 0 -8.213365 1.055645 -1.109790 5 6 0 -8.479220 0.466960 0.247142 6 1 0 -6.527647 1.365882 -2.397723 7 1 0 -8.691600 2.041860 -1.184766 8 1 0 -9.458012 0.562144 0.704453 9 1 0 -6.347758 -0.854211 -1.461348 10 8 0 -6.230103 -0.302489 0.514234 11 8 0 -4.580191 0.023613 -1.065301 12 8 0 -6.314885 2.408640 -0.600603 13 1 0 -5.438379 2.674270 -0.946879 14 8 0 -8.652867 0.203667 -2.178959 15 1 0 -9.505841 -0.179626 -1.920934 16 6 0 -7.779770 -0.687193 2.331913 17 8 0 -7.062136 -1.732720 2.787663 18 8 0 -8.611560 -0.171839 3.044139 19 6 0 -6.413165 -2.684476 1.918357 20 1 0 -6.384773 -3.611806 2.493742 21 1 0 -6.994765 -2.846616 1.006067 22 1 0 -5.402540 -2.370991 1.660020 23 6 0 -2.409828 -0.481827 -0.209792 24 6 0 -0.959972 1.329173 -0.694976 25 6 0 -1.844989 2.109506 0.307295 26 6 0 -3.323087 1.872455 -0.020238 27 6 0 -3.684653 0.348090 0.009870 28 1 0 -1.875083 -0.554853 0.741428 29 1 0 -1.630165 3.180754 0.193663 30 1 0 -3.931780 2.400337 0.717596 31 1 0 -4.132119 0.087258 0.965215 32 1 0 -0.749285 1.934604 -1.580610 33 8 0 -1.583318 0.162358 -1.185725 34 8 0 0.261457 1.046119 -0.026868 35 8 0 -1.649729 1.690603 1.651018 36 1 0 -0.691104 1.691822 1.804892 37 8 0 -3.608171 2.450039 -1.297929 38 1 0 -3.639785 1.711250 -1.932262 39 6 0 -2.732535 -1.913963 -0.611364 40 8 0 -2.121867 -2.308459 -1.733254 41 8 0 -3.447923 -2.620114 0.067985 42 6 0 -2.377555 -3.670501 -2.122908 43 1 0 -1.809103 -3.820638 -3.040314 44 1 0 -2.043368 -4.359252 -1.343321 45 1 0 -3.445210 -3.820132 -2.301083 46 6 0 2.634279 1.003553 -0.440011 47 6 0 3.565557 -0.975282 0.462789 48 6 0 2.689874 -1.694597 -0.595778 49 6 0 1.262388 -1.133399 -0.569281 50 6 0 1.269648 0.413843 -0.830134 51 1 0 3.329497 0.814700 -1.267824 52 1 0 2.646955 -2.756356 -0.320012 53 1 0 0.677025 -1.622363 -1.353132 54 1 0 1.080660 0.619085 -1.885565 55 1 0 3.514415 -1.489661 1.425217 56 8 0 3.115995 0.350213 0.739843 57 8 0 4.889288 -0.946890 -0.015931 58 8 0 3.190296 -1.536582 -1.911247 59 1 0 4.063264 -1.968074 -1.928208 60 8 0 0.687287 -1.444228 0.690746 61 1 0 0.500836 -0.595443 1.124912 62 6 0 2.578588 2.513036 -0.260806 63 8 0 3.292041 2.943175 0.793695 64 8 0 1.991330 3.236806 -1.033580 65 6 0 3.308922 4.373648 0.981056 66 1 0 3.754157 4.865075 0.112904 67 1 0 2.293251 4.749272 1.123867 68 1 0 3.911475 4.540854 1.873105 69 6 0 7.174183 -1.718339 0.193344 70 6 0 7.525637 0.540595 -0.593124 71 6 0 6.794445 1.197474 0.595957 72 6 0 6.340591 0.149321 1.627552 73 6 0 5.935116 -1.158321 0.934071 74 1 0 7.704604 -2.387091 0.880678 75 1 0 5.913158 1.728304 0.211011 76 1 0 7.209765 -0.074735 2.256652 77 1 0 5.601480 -1.887300 1.681308 78 1 0 6.812957 0.306935 -1.392297 79 8 0 8.129705 -0.711258 -0.153324 80 8 0 8.516059 1.331311 -1.120984 81 1 0 8.895461 1.836834 -0.377507 82 8 0 7.697562 2.123150 1.192137 83 1 0 7.304076 2.405708 2.033547 84 8 0 5.360470 0.678682 2.499915 85 1 0 4.572440 0.913042 1.967758 86 6 0 6.809957 -2.559826 -1.052875 87 8 0 7.638064 -2.361601 -2.086540 88 8 0 5.890724 -3.345386 -1.089517 89 1 0 8.298545 -1.694770 -1.793042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1346351 0.0222446 0.0210431 Leave Link 202 at Sat Mar 29 12:37:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7752.5878280972 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 12:37:39 2014, MaxMem= 1048576000 cpu: 0.7 (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= 696 708 719 720 733 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:37:45 2014, MaxMem= 1048576000 cpu: 42.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:37:45 2014, MaxMem= 1048576000 cpu: 2.1 (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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.001404 0.002600 -0.004025 Rot= 0.999997 -0.002444 0.000204 0.000032 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.016835 -0.034663 0.042686 Rot= 1.000000 0.000185 -0.000047 -0.000622 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 8.51D-02 Max alpha theta= 9.161 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 12:37:52 2014, MaxMem= 1048576000 cpu: 59.0 (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= -2856.96876289548 DIIS: error= 3.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96876289548 IErMin= 1 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 10.994 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=2.84D-03 OVMax= 1.98D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 E= -2856.96881146018 Delta-E= -0.000048564700 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96881146018 IErMin= 2 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.489D+00 0.511D+00 Coeff-En: 0.397D+00 0.603D+00 Coeff: 0.489D+00 0.511D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=1.66D-03 DE=-4.86D-05 OVMax= 1.82D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 7.29D-01 E= -2856.96893829531 Delta-E= -0.000126835130 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96893829531 IErMin= 3 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 2.05D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.251D-01 0.294D+00 0.681D+00 Coeff-En: 0.000D+00 0.165D+00 0.835D+00 Coeff: 0.250D-01 0.294D+00 0.681D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=8.67D-04 DE=-1.27D-04 OVMax= 1.05D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96902382713 Delta-E= -0.000085531818 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96902382713 IErMin= 1 ErrMin= 7.21D-05 ErrMax= 7.21D-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= 0.201 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=8.67D-04 DE=-8.55D-05 OVMax= 1.47D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.48D-05 CP: 1.00D+00 E= -2856.96901130736 Delta-E= 0.000012519769 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96902382713 IErMin= 1 ErrMin= 7.21D-05 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 1.36D-05 IDIUse=3 WtCom= 4.48D-01 WtEn= 5.52D-01 Coeff-Com: 0.623D+00 0.377D+00 Coeff-En: 0.680D+00 0.320D+00 Coeff: 0.655D+00 0.345D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=7.79D-04 DE= 1.25D-05 OVMax= 1.18D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.79D-06 CP: 1.00D+00 9.27D-01 E= -2856.96903480536 Delta-E= -0.000023498000 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96903480536 IErMin= 3 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-07 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-01 0.132D+00 0.823D+00 Coeff: 0.448D-01 0.132D+00 0.823D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.16D-04 DE=-2.35D-05 OVMax= 2.02D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 9.42D-01 8.85D-01 E= -2856.96903516663 Delta-E= -0.000000361266 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96903516663 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 7.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-02 0.615D-01 0.502D+00 0.440D+00 Coeff: -0.341D-02 0.615D-01 0.502D+00 0.440D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=5.23D-05 DE=-3.61D-07 OVMax= 1.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 9.44D-01 8.95D-01 4.53D-01 E= -2856.96903539386 Delta-E= -0.000000227230 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96903539386 IErMin= 5 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-09 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.331D-01 0.278D+00 0.259D+00 0.433D+00 Coeff: -0.309D-02 0.331D-01 0.278D+00 0.259D+00 0.433D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.24D-05 DE=-2.27D-07 OVMax= 3.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.86D-08 CP: 1.00D+00 9.44D-01 8.95D-01 4.70D-01 5.97D-01 E= -2856.96903539889 Delta-E= -0.000000005035 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96903539889 IErMin= 6 ErrMin= 5.33D-07 ErrMax= 5.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 6.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.136D-01 0.116D+00 0.111D+00 0.261D+00 0.500D+00 Coeff: -0.149D-02 0.136D-01 0.116D+00 0.111D+00 0.261D+00 0.500D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=3.13D-06 DE=-5.03D-09 OVMax= 8.46D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 9.44D-01 8.96D-01 4.67D-01 6.46D-01 CP: 7.24D-01 E= -2856.96903539972 Delta-E= -0.000000000829 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96903539972 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-11 BMatP= 5.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03 0.269D-02 0.234D-01 0.236D-01 0.813D-01 0.291D+00 Coeff-Com: 0.578D+00 Coeff: -0.373D-03 0.269D-02 0.234D-01 0.236D-01 0.813D-01 0.291D+00 Coeff: 0.578D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.99D-09 MaxDP=1.01D-06 DE=-8.29D-10 OVMax= 1.27D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.96D-09 CP: 1.00D+00 9.44D-01 8.96D-01 4.67D-01 6.54D-01 CP: 7.77D-01 7.53D-01 E= -2856.96903539982 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96903539982 IErMin= 8 ErrMin= 6.20D-08 ErrMax= 6.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-12 BMatP= 6.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-04-0.198D-03-0.147D-02-0.662D-03 0.120D-01 0.100D+00 Coeff-Com: 0.320D+00 0.570D+00 Coeff: -0.240D-04-0.198D-03-0.147D-02-0.662D-03 0.120D-01 0.100D+00 Coeff: 0.320D+00 0.570D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=3.57D-07 DE=-9.28D-11 OVMax= 6.64D-07 SCF Done: E(RB3LYP) = -2856.96903540 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0086 KE= 2.832473496379D+03 PE=-2.219740280493D+04 EE= 8.755372445053D+03 Leave Link 502 at Sat Mar 29 12:41:59 2014, MaxMem= 1048576000 cpu: 1960.7 (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 12:41:59 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 12:41:59 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 12:43:15 2014, MaxMem= 1048576000 cpu: 606.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.96608565D+00 3.46546704D-01-3.49563126D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291933 -0.000062306 0.000180505 2 6 -0.000338887 0.000213461 0.000585446 3 6 -0.000490244 0.000128211 -0.000074038 4 6 0.000814180 0.000967532 0.000692583 5 6 -0.000293685 -0.000315366 -0.000333585 6 1 0.000131587 -0.000091438 -0.000163130 7 1 -0.000024502 0.000077716 -0.000054651 8 1 -0.000074853 -0.000134481 -0.000059958 9 1 0.000033968 -0.000199178 -0.000122829 10 8 -0.000287261 -0.000402420 -0.000457508 11 8 0.000794729 -0.000300638 0.000672734 12 8 0.000292092 -0.000365949 -0.000166869 13 1 0.000086635 0.000231260 0.000108781 14 8 -0.000255320 -0.000562100 -0.000226992 15 1 -0.000025766 0.000036513 0.000006545 16 6 0.000780144 0.000830321 0.000173626 17 8 0.000253795 -0.000284400 -0.000700675 18 8 -0.000656899 -0.000103144 0.000252751 19 6 -0.000906297 -0.000090276 0.000585118 20 1 0.000088750 -0.000131656 -0.000010071 21 1 0.000272328 0.000115896 -0.000190566 22 1 0.000196083 0.000067935 -0.000139232 23 6 0.000956152 -0.000874879 -0.000687459 24 6 -0.000498100 -0.000232406 -0.000488371 25 6 0.000397007 0.000174437 0.000153175 26 6 -0.000458248 -0.001242012 0.000492140 27 6 -0.000306959 0.001306555 -0.000855050 28 1 0.000018470 0.000133539 0.000163292 29 1 0.000464514 -0.000016230 0.000268428 30 1 -0.000150801 0.000328915 -0.000149172 31 1 0.000130671 -0.000316163 0.000200449 32 1 0.000136747 0.000086734 -0.000214940 33 8 -0.000065832 0.000153915 0.000713837 34 8 0.000314026 -0.000763327 0.000925140 35 8 0.000241768 0.000213345 -0.000334611 36 1 0.000104428 0.000292229 0.000081975 37 8 -0.000176267 0.000165556 -0.000379521 38 1 -0.000444730 0.000158896 0.000083269 39 6 0.000827116 0.000117398 0.000379994 40 8 -0.000118812 0.000240815 -0.000378418 41 8 -0.000732829 -0.000046374 -0.000008421 42 6 -0.000092399 -0.000371164 -0.000110006 43 1 0.000069145 0.000070881 -0.000095915 44 1 0.000018555 0.000036687 0.000132089 45 1 -0.000080947 -0.000028605 0.000020339 46 6 0.000794518 -0.000884573 0.000924858 47 6 0.000418622 0.000305601 0.000798024 48 6 -0.000671521 -0.000659709 -0.000734504 49 6 0.000784419 0.002403882 -0.001906965 50 6 0.000122591 -0.000432104 -0.000073209 51 1 -0.000114348 -0.000210905 -0.000364213 52 1 0.000128080 -0.000099261 0.000086923 53 1 -0.000492010 0.000274274 0.000084772 54 1 -0.000340853 0.000099939 -0.000297334 55 1 -0.000322936 0.000000696 -0.000017665 56 8 -0.000484940 0.001347035 -0.000982871 57 8 -0.000101542 -0.000284400 -0.000265346 58 8 0.000391156 -0.000202498 0.000545384 59 1 -0.000211679 0.000162718 0.000001752 60 8 0.000650880 -0.000351248 0.001854228 61 1 -0.001263178 -0.000675507 -0.000223074 62 6 -0.000275213 -0.000198436 0.000268882 63 8 0.000041515 0.000065867 -0.000042618 64 8 -0.000200466 0.000225507 -0.000185410 65 6 0.000117479 0.000017370 -0.000153228 66 1 0.000016111 0.000025763 -0.000067902 67 1 -0.000110128 -0.000028860 0.000032990 68 1 0.000056614 -0.000011460 0.000139561 69 6 -0.000320345 0.000025557 -0.000157895 70 6 0.000236992 -0.000107785 -0.000015012 71 6 0.000142023 0.000034384 0.000276415 72 6 -0.000254339 0.000305458 0.000395546 73 6 -0.000015408 -0.000397436 -0.000372789 74 1 0.000154003 -0.000093691 0.000107176 75 1 -0.000130874 -0.000040603 -0.000109335 76 1 0.000123763 -0.000048211 -0.000006258 77 1 -0.000179896 0.000054724 0.000081995 78 1 -0.000068437 0.000056012 -0.000062406 79 8 -0.000020621 -0.000183899 -0.000045525 80 8 0.000048646 0.000127557 0.000000220 81 1 -0.000006696 0.000000949 -0.000046690 82 8 -0.000131092 -0.000126262 -0.000145170 83 1 0.000017699 -0.000021003 -0.000043228 84 8 0.000318269 0.000224149 -0.000177731 85 1 -0.000113392 -0.000490412 0.000008561 86 6 -0.000019595 -0.000010593 0.000409181 87 8 0.000376732 0.000191050 -0.000071028 88 8 -0.000329928 0.000127914 0.000216064 89 1 0.000004138 0.000268211 -0.000135353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403882 RMS 0.000435196 Leave Link 716 at Sat Mar 29 12:43:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920240 RMS 0.000285982 Search for a local minimum. Step number 47 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28598D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 33 35 38 39 40 34 41 44 47 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 ITU= 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00266 0.00291 0.00332 0.00381 Eigenvalues --- 0.00454 0.00536 0.00574 0.00613 0.00647 Eigenvalues --- 0.00661 0.00740 0.00939 0.01007 0.01102 Eigenvalues --- 0.01134 0.01271 0.01289 0.01337 0.01365 Eigenvalues --- 0.01385 0.01419 0.01472 0.01503 0.01533 Eigenvalues --- 0.01564 0.01606 0.01659 0.01687 0.01875 Eigenvalues --- 0.01976 0.02096 0.02162 0.02202 0.02235 Eigenvalues --- 0.02415 0.02443 0.02517 0.02898 0.03099 Eigenvalues --- 0.03127 0.03476 0.03705 0.03726 0.03804 Eigenvalues --- 0.03921 0.04100 0.04346 0.04380 0.04520 Eigenvalues --- 0.04596 0.04675 0.04719 0.04741 0.04780 Eigenvalues --- 0.04845 0.04887 0.04953 0.05011 0.05067 Eigenvalues --- 0.05076 0.05089 0.05262 0.05348 0.05359 Eigenvalues --- 0.05503 0.05599 0.05692 0.05741 0.05909 Eigenvalues --- 0.05940 0.05994 0.06060 0.06163 0.06246 Eigenvalues --- 0.06500 0.06536 0.06653 0.06754 0.06789 Eigenvalues --- 0.06915 0.06960 0.06989 0.07072 0.07158 Eigenvalues --- 0.07267 0.07413 0.07521 0.07730 0.08141 Eigenvalues --- 0.08451 0.08657 0.08765 0.09273 0.09316 Eigenvalues --- 0.09642 0.09789 0.10055 0.10232 0.10240 Eigenvalues --- 0.10383 0.10688 0.10690 0.10753 0.11520 Eigenvalues --- 0.11572 0.11760 0.12320 0.12687 0.13307 Eigenvalues --- 0.13371 0.14780 0.15512 0.15672 0.15846 Eigenvalues --- 0.15922 0.15963 0.15987 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16018 0.16027 0.16037 Eigenvalues --- 0.16040 0.16070 0.16125 0.16194 0.16237 Eigenvalues --- 0.16273 0.16433 0.16550 0.16870 0.16971 Eigenvalues --- 0.17336 0.17510 0.17637 0.18340 0.19134 Eigenvalues --- 0.19246 0.19603 0.19649 0.19994 0.20324 Eigenvalues --- 0.20614 0.21016 0.21190 0.21777 0.22109 Eigenvalues --- 0.22776 0.23479 0.23891 0.24199 0.24267 Eigenvalues --- 0.24924 0.24938 0.25013 0.25021 0.25083 Eigenvalues --- 0.25095 0.25288 0.25480 0.25962 0.26164 Eigenvalues --- 0.26406 0.26803 0.27012 0.27168 0.27379 Eigenvalues --- 0.27569 0.27768 0.27871 0.28006 0.28314 Eigenvalues --- 0.28492 0.28995 0.29149 0.29882 0.30361 Eigenvalues --- 0.30407 0.30457 0.30461 0.30593 0.30613 Eigenvalues --- 0.30635 0.30681 0.30762 0.30802 0.30808 Eigenvalues --- 0.30876 0.30910 0.30942 0.31106 0.31153 Eigenvalues --- 0.31173 0.31244 0.31562 0.31661 0.31697 Eigenvalues --- 0.31791 0.31838 0.31880 0.31934 0.31937 Eigenvalues --- 0.31947 0.31984 0.32107 0.32849 0.33102 Eigenvalues --- 0.33542 0.34071 0.34825 0.37165 0.37573 Eigenvalues --- 0.38615 0.39164 0.39708 0.40278 0.40427 Eigenvalues --- 0.40729 0.40920 0.41079 0.41141 0.41486 Eigenvalues --- 0.41928 0.42494 0.42559 0.42738 0.42966 Eigenvalues --- 0.43435 0.43811 0.43889 0.44401 0.44588 Eigenvalues --- 0.45748 0.46762 0.47299 0.49690 0.50005 Eigenvalues --- 0.51725 0.51885 0.52498 0.52848 0.53073 Eigenvalues --- 0.53371 0.53435 0.53469 0.53567 0.53964 Eigenvalues --- 0.54022 0.54132 0.54455 0.54750 0.58843 Eigenvalues --- 0.61598 0.77863 0.88462 0.90056 0.90116 Eigenvalues --- 0.90544 RFO step: Lambda=-9.43371991D-04 EMin= 2.01065818D-05 Quartic linear search produced a step of -0.09716. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.08051579 RMS(Int)= 0.01880023 Iteration 2 RMS(Cart)= 0.01714791 RMS(Int)= 0.00351195 Iteration 3 RMS(Cart)= 0.00362815 RMS(Int)= 0.00009742 Iteration 4 RMS(Cart)= 0.00008719 RMS(Int)= 0.00004490 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004490 ITry= 1 IFail=0 DXMaxC= 6.15D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53412 0.00019 -0.00003 -0.00048 -0.00051 2.53361 R2 2.58178 -0.00004 -0.00005 0.00043 0.00038 2.58216 R3 2.84904 -0.00018 0.00012 0.00104 0.00116 2.85020 R4 2.90451 -0.00007 -0.00004 -0.00155 -0.00159 2.90292 R5 2.07265 0.00021 0.00002 -0.00069 -0.00068 2.07198 R6 2.69334 -0.00036 -0.00001 0.00098 0.00097 2.69431 R7 2.67483 0.00009 -0.00007 0.00015 0.00008 2.67491 R8 2.90076 -0.00038 0.00017 0.00178 0.00195 2.90271 R9 2.07768 0.00017 0.00003 -0.00062 -0.00059 2.07709 R10 2.66425 -0.00003 0.00005 0.00092 0.00097 2.66522 R11 2.83993 -0.00009 0.00003 -0.00003 -0.00001 2.83993 R12 2.07608 0.00008 0.00001 -0.00027 -0.00026 2.07582 R13 2.71368 0.00056 -0.00006 -0.00157 -0.00163 2.71206 R14 2.04949 0.00003 0.00002 -0.00012 -0.00010 2.04938 R15 2.71442 -0.00074 0.00017 -0.00121 -0.00104 2.71338 R16 1.85032 0.00010 0.00001 -0.00040 -0.00039 1.84993 R17 1.83319 0.00001 0.00000 0.00028 0.00027 1.83346 R18 2.54646 0.00005 -0.00001 -0.00024 -0.00025 2.54621 R19 2.28706 0.00055 -0.00001 -0.00027 -0.00028 2.28678 R20 2.72717 -0.00027 0.00004 0.00160 0.00164 2.72881 R21 2.06302 0.00011 -0.00002 -0.00061 -0.00063 2.06239 R22 2.06735 0.00000 0.00005 -0.00035 -0.00030 2.06704 R23 2.05830 0.00023 0.00003 -0.00094 -0.00092 2.05739 R24 2.90440 0.00037 -0.00012 -0.00249 -0.00260 2.90180 R25 2.06673 0.00014 -0.00004 -0.00017 -0.00021 2.06652 R26 2.70603 -0.00064 0.00015 0.00236 0.00251 2.70855 R27 2.87612 0.00002 -0.00006 -0.00001 -0.00007 2.87605 R28 2.92555 -0.00028 0.00004 -0.00066 -0.00063 2.92492 R29 2.06602 0.00025 0.00002 -0.00201 -0.00199 2.06403 R30 2.66636 -0.00034 -0.00007 0.00145 0.00138 2.66774 R31 2.68473 -0.00057 -0.00004 0.00521 0.00517 2.68990 R32 2.89581 0.00073 -0.00019 -0.00105 -0.00125 2.89456 R33 2.07581 0.00005 0.00002 -0.00134 -0.00132 2.07448 R34 2.68527 -0.00034 0.00002 0.00130 0.00132 2.68659 R35 2.96110 -0.00024 0.00018 0.00241 0.00259 2.96370 R36 2.06453 0.00014 0.00002 -0.00089 -0.00086 2.06367 R37 2.70394 0.00052 -0.00004 -0.00183 -0.00186 2.70207 R38 2.05359 0.00020 -0.00007 -0.00085 -0.00092 2.05267 R39 2.71323 -0.00098 -0.00013 0.01024 0.01011 2.72333 R40 1.83473 0.00012 -0.00018 -0.00035 -0.00053 1.83420 R41 1.84109 -0.00016 0.00008 -0.00004 0.00004 1.84113 R42 2.52629 0.00029 0.00010 -0.00223 -0.00213 2.52416 R43 2.29268 0.00045 0.00002 -0.00107 -0.00105 2.29164 R44 2.72040 0.00031 -0.00006 -0.00055 -0.00061 2.71979 R45 2.05912 0.00011 0.00002 -0.00060 -0.00058 2.05854 R46 2.06475 0.00008 0.00001 -0.00053 -0.00052 2.06423 R47 2.06493 0.00008 0.00001 -0.00028 -0.00027 2.06466 R48 2.90439 -0.00042 -0.00001 -0.00362 -0.00364 2.90075 R49 2.07377 0.00024 -0.00006 0.00117 0.00111 2.07488 R50 2.70631 -0.00105 0.00014 -0.00656 -0.00645 2.69986 R51 2.87447 0.00011 0.00003 -0.00052 -0.00049 2.87398 R52 2.93048 0.00033 -0.00015 -0.00757 -0.00771 2.92277 R53 2.06445 0.00000 0.00002 -0.00087 -0.00085 2.06360 R54 2.69629 0.00022 -0.00004 -0.00831 -0.00836 2.68793 R55 2.66059 -0.00021 0.00002 0.00687 0.00688 2.66747 R56 2.89897 -0.00007 0.00014 -0.00334 -0.00320 2.89577 R57 2.07459 0.00011 0.00000 -0.00032 -0.00031 2.07428 R58 2.67638 -0.00045 0.00014 0.00271 0.00285 2.67923 R59 2.96516 -0.00125 0.00040 0.00524 0.00566 2.97082 R60 2.06678 0.00008 -0.00007 0.00403 0.00397 2.07074 R61 2.68249 0.00192 -0.00022 -0.00845 -0.00867 2.67383 R62 2.06299 0.00037 0.00001 -0.00342 -0.00342 2.05957 R63 2.69971 -0.00003 0.00006 -0.00114 -0.00108 2.69862 R64 1.84047 -0.00026 0.00003 -0.00082 -0.00080 1.83967 R65 1.83576 -0.00045 -0.00010 0.00258 0.00248 1.83824 R66 2.53956 0.00002 0.00004 -0.00095 -0.00091 2.53865 R67 2.28797 0.00035 -0.00003 0.00086 0.00084 2.28881 R68 2.72648 0.00000 -0.00002 -0.00027 -0.00029 2.72619 R69 2.06441 0.00007 0.00001 -0.00037 -0.00036 2.06405 R70 2.06411 0.00010 0.00001 -0.00040 -0.00039 2.06372 R71 2.05866 0.00015 0.00001 -0.00064 -0.00064 2.05802 R72 2.92608 -0.00028 0.00005 0.00065 0.00069 2.92677 R73 2.07096 0.00020 0.00000 -0.00066 -0.00066 2.07030 R74 2.70397 -0.00005 0.00001 0.00051 0.00053 2.70450 R75 2.92378 -0.00066 0.00008 -0.00055 -0.00047 2.92331 R76 2.91536 0.00005 -0.00003 -0.00062 -0.00064 2.91471 R77 2.07111 0.00008 0.00000 -0.00049 -0.00049 2.07062 R78 2.75502 -0.00002 -0.00003 -0.00001 -0.00003 2.75499 R79 2.59437 0.00012 0.00002 0.00045 0.00046 2.59483 R80 2.90846 -0.00001 0.00008 -0.00024 -0.00017 2.90829 R81 2.07580 0.00012 0.00001 -0.00083 -0.00082 2.07498 R82 2.69107 -0.00025 -0.00002 0.00137 0.00136 2.69243 R83 2.90013 0.00003 0.00000 -0.00104 -0.00104 2.89909 R84 2.07133 0.00010 0.00002 -0.00035 -0.00033 2.07099 R85 2.67373 -0.00034 0.00002 0.00049 0.00051 2.67424 R86 2.07103 0.00007 0.00001 -0.00029 -0.00028 2.07075 R87 1.84406 -0.00004 0.00000 -0.00008 -0.00008 1.84399 R88 1.83473 -0.00005 0.00000 0.00029 0.00029 1.83502 R89 1.85069 -0.00003 0.00003 0.00058 0.00061 1.85129 R90 2.53077 0.00046 -0.00005 0.00083 0.00079 2.53155 R91 2.28605 0.00016 0.00001 -0.00089 -0.00089 2.28516 R92 1.85832 0.00015 0.00003 -0.00034 -0.00032 1.85801 A1 2.16687 -0.00001 0.00001 -0.00065 -0.00065 2.16622 A2 2.11582 -0.00005 0.00020 -0.00009 0.00011 2.11592 A3 1.99987 0.00006 -0.00022 0.00052 0.00029 2.00016 A4 1.88843 0.00033 -0.00011 0.00064 0.00052 1.88896 A5 1.95233 0.00020 0.00007 -0.00172 -0.00165 1.95067 A6 1.98388 -0.00118 0.00033 -0.00211 -0.00178 1.98210 A7 1.89193 -0.00029 -0.00007 0.00146 0.00139 1.89333 A8 1.84649 0.00028 -0.00001 0.00320 0.00318 1.84968 A9 1.89586 0.00068 -0.00023 -0.00100 -0.00123 1.89463 A10 1.88925 0.00001 0.00003 -0.00052 -0.00049 1.88876 A11 1.87176 0.00001 -0.00005 0.00078 0.00073 1.87249 A12 1.97409 -0.00024 0.00006 -0.00030 -0.00024 1.97385 A13 1.88138 0.00004 0.00000 -0.00118 -0.00118 1.88021 A14 1.88802 0.00016 0.00009 0.00118 0.00127 1.88929 A15 1.95630 0.00003 -0.00014 -0.00005 -0.00019 1.95611 A16 1.92656 0.00017 0.00001 -0.00118 -0.00117 1.92539 A17 1.87412 0.00000 -0.00020 -0.00021 -0.00041 1.87371 A18 1.85290 0.00006 0.00011 -0.00013 -0.00002 1.85289 A19 1.91374 0.00013 -0.00007 -0.00039 -0.00046 1.91327 A20 1.96677 -0.00040 0.00022 0.00221 0.00243 1.96920 A21 1.92682 0.00006 -0.00009 -0.00040 -0.00049 1.92633 A22 2.12362 -0.00010 0.00003 0.00044 0.00048 2.12410 A23 2.05758 0.00005 -0.00003 -0.00019 -0.00022 2.05736 A24 2.10134 0.00005 -0.00003 -0.00022 -0.00025 2.10109 A25 2.03626 -0.00009 0.00009 -0.00047 -0.00038 2.03588 A26 2.11017 0.00082 -0.00024 -0.00284 -0.00308 2.10710 A27 1.86462 0.00046 -0.00010 -0.00044 -0.00055 1.86408 A28 1.88125 -0.00004 -0.00003 0.00061 0.00058 1.88184 A29 2.08809 -0.00045 0.00007 0.00235 0.00240 2.09049 A30 2.10346 0.00036 -0.00009 -0.00255 -0.00265 2.10080 A31 2.09136 0.00010 0.00003 -0.00003 -0.00002 2.09134 A32 2.15011 0.00018 0.00009 -0.00031 -0.00022 2.14990 A33 1.82804 0.00022 -0.00004 -0.00201 -0.00205 1.82599 A34 1.94013 0.00022 -0.00007 -0.00172 -0.00180 1.93833 A35 1.95013 -0.00010 0.00010 0.00143 0.00153 1.95166 A36 1.90440 0.00005 -0.00005 -0.00072 -0.00077 1.90363 A37 1.92341 -0.00007 -0.00001 0.00009 0.00008 1.92349 A38 1.91574 -0.00029 0.00005 0.00267 0.00272 1.91846 A39 1.89369 -0.00007 0.00038 -0.00384 -0.00347 1.89022 A40 1.91053 -0.00037 -0.00014 0.00193 0.00178 1.91231 A41 1.94975 -0.00016 -0.00025 0.00337 0.00311 1.95286 A42 1.91834 0.00007 0.00005 0.00043 0.00048 1.91882 A43 1.84453 0.00019 -0.00012 -0.00395 -0.00407 1.84046 A44 1.94536 0.00036 0.00011 0.00167 0.00178 1.94713 A45 1.93422 0.00008 -0.00017 -0.00233 -0.00249 1.93174 A46 1.97083 0.00057 0.00002 -0.00194 -0.00195 1.96888 A47 1.86236 -0.00063 0.00006 0.00757 0.00764 1.87001 A48 1.83520 -0.00016 0.00010 0.00392 0.00401 1.83921 A49 1.90244 0.00042 0.00005 -0.00446 -0.00441 1.89803 A50 1.95910 -0.00025 -0.00007 -0.00325 -0.00331 1.95580 A51 1.91247 -0.00045 0.00023 -0.00432 -0.00413 1.90834 A52 1.88892 0.00016 -0.00017 0.00078 0.00060 1.88952 A53 1.96607 -0.00003 -0.00003 0.00470 0.00468 1.97075 A54 1.89377 0.00035 0.00023 -0.00307 -0.00283 1.89094 A55 1.86404 0.00035 -0.00031 0.00078 0.00049 1.86452 A56 1.93739 -0.00038 0.00007 0.00073 0.00079 1.93818 A57 1.94868 -0.00016 -0.00011 -0.00149 -0.00163 1.94705 A58 1.89475 -0.00004 0.00005 0.00161 0.00167 1.89642 A59 1.89715 0.00040 0.00022 -0.00115 -0.00093 1.89622 A60 1.90553 0.00037 -0.00033 0.00095 0.00062 1.90615 A61 1.94322 -0.00023 -0.00006 -0.00089 -0.00094 1.94228 A62 1.87236 -0.00034 0.00026 0.00113 0.00138 1.87375 A63 1.86311 -0.00024 -0.00029 0.00190 0.00162 1.86473 A64 1.92755 -0.00038 -0.00012 0.00029 0.00018 1.92773 A65 1.92527 0.00033 0.00006 0.00004 0.00010 1.92537 A66 1.90834 0.00051 0.00015 -0.00398 -0.00385 1.90449 A67 1.91514 -0.00024 0.00014 0.00204 0.00218 1.91732 A68 1.92346 0.00001 0.00005 -0.00025 -0.00020 1.92326 A69 1.97139 0.00021 -0.00018 0.00067 0.00048 1.97187 A70 2.01345 -0.00072 0.00001 -0.00320 -0.00319 2.01026 A71 1.85998 -0.00005 -0.00012 0.00931 0.00920 1.86918 A72 1.85642 0.00024 -0.00018 -0.00035 -0.00053 1.85589 A73 1.98476 0.00024 0.00002 -0.00203 -0.00214 1.98262 A74 2.12347 -0.00017 0.00003 -0.00176 -0.00186 2.12161 A75 2.17427 -0.00005 -0.00004 0.00277 0.00260 2.17686 A76 2.01000 -0.00006 0.00003 0.00085 0.00089 2.01088 A77 1.83962 -0.00009 0.00000 0.00033 0.00033 1.83995 A78 1.92726 -0.00016 -0.00001 0.00000 -0.00001 1.92725 A79 1.92542 0.00006 0.00007 0.00004 0.00011 1.92553 A80 1.93297 0.00011 0.00000 -0.00036 -0.00037 1.93260 A81 1.93219 0.00006 -0.00004 -0.00054 -0.00059 1.93160 A82 1.90590 0.00002 0.00000 0.00051 0.00051 1.90641 A83 1.88072 -0.00017 0.00040 -0.00013 0.00024 1.88096 A84 1.91000 -0.00026 -0.00035 0.00632 0.00571 1.91571 A85 1.95860 -0.00009 -0.00010 -0.00288 -0.00279 1.95581 A86 1.90696 0.00045 -0.00002 0.00175 0.00178 1.90874 A87 1.85755 0.00013 0.00012 -0.00053 -0.00045 1.85711 A88 1.94763 -0.00004 -0.00002 -0.00452 -0.00445 1.94318 A89 1.93535 -0.00002 0.00010 -0.00130 -0.00113 1.93422 A90 1.96659 -0.00015 -0.00010 0.00909 0.00872 1.97531 A91 1.88407 -0.00010 -0.00002 -0.00604 -0.00602 1.87804 A92 1.82512 0.00016 -0.00002 0.00203 0.00201 1.82713 A93 1.93163 0.00011 -0.00004 -0.00042 -0.00050 1.93113 A94 1.92147 0.00001 0.00008 -0.00313 -0.00287 1.91860 A95 1.92194 -0.00036 0.00018 0.01431 0.01430 1.93624 A96 1.87467 0.00025 0.00015 -0.00112 -0.00095 1.87372 A97 1.96357 -0.00037 -0.00007 -0.00005 -0.00001 1.96357 A98 1.88924 -0.00005 0.00002 -0.00057 -0.00048 1.88876 A99 1.87970 0.00059 -0.00009 -0.01128 -0.01138 1.86832 A100 1.93374 -0.00006 -0.00018 -0.00098 -0.00122 1.93252 A101 1.93216 0.00011 0.00002 -0.00087 -0.00127 1.93089 A102 1.89875 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-0.00018 0.00007 -2.56089 D208 1.64926 0.00012 0.00034 -0.00066 -0.00032 1.64894 D209 -2.56806 -0.00004 0.00033 0.00119 0.00152 -2.56653 D210 1.61844 -0.00003 0.00034 0.00116 0.00151 1.61995 D211 -0.45452 -0.00001 0.00043 0.00069 0.00111 -0.45341 D212 1.17238 -0.00013 -0.00024 -0.00077 -0.00101 1.17137 D213 -0.91707 -0.00003 -0.00031 -0.00091 -0.00122 -0.91829 D214 -2.95460 -0.00007 -0.00028 -0.00166 -0.00195 -2.95654 D215 0.58234 0.00004 0.00022 -0.00334 -0.00311 0.57922 D216 2.71708 -0.00005 0.00028 -0.00204 -0.00177 2.71532 D217 -1.53212 -0.00001 0.00024 -0.00275 -0.00251 -1.53464 D218 -0.60363 -0.00008 0.00002 -0.00494 -0.00492 -0.60855 D219 1.42794 0.00001 0.00001 -0.00614 -0.00613 1.42180 D220 -2.84784 0.00012 -0.00009 -0.00696 -0.00704 -2.85488 D221 1.48589 -0.00012 0.00000 -0.00401 -0.00401 1.48189 D222 -2.76573 -0.00003 -0.00001 -0.00521 -0.00522 -2.77095 D223 -0.75832 0.00008 -0.00010 -0.00602 -0.00613 -0.76444 D224 -2.68591 -0.00006 -0.00009 -0.00505 -0.00513 -2.69104 D225 -0.65435 0.00002 -0.00009 -0.00625 -0.00634 -0.66069 D226 1.35307 0.00014 -0.00019 -0.00706 -0.00725 1.34581 D227 -2.95383 -0.00006 0.00085 0.01585 0.01671 -2.93712 D228 -0.82867 0.00003 0.00102 0.01453 0.01554 -0.81313 D229 1.27385 0.00004 0.00094 0.01389 0.01483 1.28868 D230 -1.01136 0.00004 -0.00051 0.01086 0.01035 -1.00101 D231 1.07612 0.00000 -0.00038 0.00992 0.00954 1.08566 D232 -3.12740 0.00013 -0.00052 0.00758 0.00706 -3.12034 D233 -3.03993 0.00007 -0.00059 0.01123 0.01064 -3.02929 D234 -0.95245 0.00003 -0.00046 0.01029 0.00983 -0.94262 D235 1.12722 0.00016 -0.00059 0.00795 0.00735 1.13457 D236 1.20226 0.00009 -0.00051 0.01102 0.01051 1.21277 D237 -2.99345 0.00004 -0.00038 0.01008 0.00970 -2.98375 D238 -0.91378 0.00017 -0.00051 0.00774 0.00722 -0.90656 D239 1.09819 0.00021 -0.00039 -0.00127 -0.00167 1.09653 D240 -1.11132 0.00037 -0.00050 -0.00033 -0.00082 -1.11214 D241 3.11730 0.00029 -0.00041 -0.00085 -0.00126 3.11604 D242 -0.01017 -0.00013 -0.00087 0.00329 0.00243 -0.00774 D243 -3.12232 -0.00030 -0.00060 -0.00132 -0.00192 -3.12424 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.614846 0.001800 NO RMS Displacement 0.087315 0.001200 NO Predicted change in Energy=-8.170077D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:43:16 2014, MaxMem= 1048576000 cpu: 4.8 (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 -7.540019 -0.120456 0.935550 2 6 0 -5.993636 0.027695 -0.862836 3 6 0 -6.694256 1.324902 -1.294312 4 6 0 -8.206692 1.142008 -1.098017 5 6 0 -8.488181 0.528659 0.244759 6 1 0 -6.509533 1.453584 -2.370158 7 1 0 -8.666981 2.137907 -1.152465 8 1 0 -9.466513 0.632561 0.701030 9 1 0 -6.374289 -0.790995 -1.484959 10 8 0 -6.254034 -0.284462 0.503753 11 8 0 -4.592222 0.048522 -1.060969 12 8 0 -6.284830 2.449381 -0.547943 13 1 0 -5.399384 2.702382 -0.880053 14 8 0 -8.655085 0.324119 -2.188743 15 1 0 -9.513069 -0.055714 -1.941911 16 6 0 -7.818313 -0.682612 2.307184 17 8 0 -7.114535 -1.742217 2.751490 18 8 0 -8.643914 -0.164834 3.024578 19 6 0 -6.473401 -2.690442 1.871134 20 1 0 -6.442518 -3.619702 2.442631 21 1 0 -7.065309 -2.847764 0.964842 22 1 0 -5.464658 -2.378396 1.605838 23 6 0 -2.439299 -0.532817 -0.209976 24 6 0 -0.950600 1.271158 -0.605713 25 6 0 -1.828777 2.015514 0.428905 26 6 0 -3.305843 1.826380 0.070129 27 6 0 -3.700281 0.308908 0.033712 28 1 0 -1.917607 -0.653774 0.743476 29 1 0 -1.593922 3.086379 0.372434 30 1 0 -3.915286 2.338292 0.817854 31 1 0 -4.161638 0.018736 0.973306 32 1 0 -0.728932 1.916277 -1.458751 33 8 0 -1.589752 0.136457 -1.150557 34 8 0 0.270719 0.936244 0.044191 35 8 0 -1.660658 1.524991 1.752650 36 1 0 -0.714284 1.582810 1.960331 37 8 0 -3.555086 2.457806 -1.188333 38 1 0 -3.561446 1.747277 -1.854916 39 6 0 -2.778765 -1.943856 -0.668273 40 8 0 -2.146713 -2.309315 -1.786807 41 8 0 -3.501350 -2.666610 -0.015514 42 6 0 -2.398951 -3.658180 -2.220831 43 1 0 -1.806345 -3.786898 -3.125757 44 1 0 -2.090215 -4.370032 -1.451959 45 1 0 -3.461821 -3.796088 -2.432951 46 6 0 2.630179 0.966538 -0.458711 47 6 0 3.605431 -0.971239 0.489428 48 6 0 2.741080 -1.732743 -0.542643 49 6 0 1.300260 -1.211006 -0.541591 50 6 0 1.272191 0.338995 -0.802680 51 1 0 3.309478 0.777620 -1.300390 52 1 0 2.724183 -2.787909 -0.240658 53 1 0 0.755532 -1.715542 -1.347487 54 1 0 1.037930 0.539082 -1.848108 55 1 0 3.557520 -1.454226 1.467650 56 8 0 3.158057 0.358849 0.721650 57 8 0 4.931773 -0.955332 0.006650 58 8 0 3.231150 -1.597426 -1.866140 59 1 0 4.114639 -2.006235 -1.873091 60 8 0 0.729961 -1.515372 0.717037 61 1 0 0.175474 -0.749314 0.944965 62 6 0 2.540033 2.477435 -0.310293 63 8 0 3.324964 2.952758 0.670859 64 8 0 1.860615 3.165953 -1.039196 65 6 0 3.313986 4.386811 0.827602 66 1 0 3.669948 4.871059 -0.084429 67 1 0 2.303364 4.737144 1.047902 68 1 0 3.984006 4.591089 1.661503 69 6 0 7.231852 -1.673002 0.243125 70 6 0 7.524545 0.567805 -0.615429 71 6 0 6.781568 1.243029 0.555491 72 6 0 6.358621 0.215215 1.620026 73 6 0 5.978390 -1.118623 0.964383 74 1 0 7.778153 -2.302063 0.954516 75 1 0 5.885907 1.739788 0.159641 76 1 0 7.236659 0.026984 2.248251 77 1 0 5.658973 -1.833393 1.731088 78 1 0 6.815526 0.291098 -1.403679 79 8 0 8.161338 -0.654389 -0.139885 80 8 0 8.494370 1.365768 -1.170562 81 1 0 8.860851 1.904056 -0.443846 82 8 0 7.663067 2.209521 1.120140 83 1 0 7.271020 2.495541 1.961230 84 8 0 5.374975 0.749031 2.486122 85 1 0 4.578684 0.953076 1.953184 86 6 0 6.890048 -2.568663 -0.970966 87 8 0 7.698258 -2.369065 -2.020535 88 8 0 6.001909 -3.389336 -0.972596 89 1 0 8.333539 -1.667636 -1.753841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1351445 0.0221333 0.0209202 Leave Link 202 at Sat Mar 29 12:43:16 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 7745.3853540122 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 12:43:16 2014, MaxMem= 1048576000 cpu: 0.6 (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= 691 695 697 707 719 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:43:21 2014, MaxMem= 1048576000 cpu: 40.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:43:22 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.005518 -0.005781 0.008692 Rot= 1.000000 0.000621 0.000236 -0.000125 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86084707010 Leave Link 401 at Sat Mar 29 12:43:32 2014, MaxMem= 1048576000 cpu: 79.0 (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= -2856.91146998673 DIIS: error= 6.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91146998673 IErMin= 1 ErrMin= 6.44D-03 ErrMax= 6.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-02 BMatP= 3.26D-02 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 GapD= 1.347 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.04D-04 MaxDP=6.94D-02 OVMax= 7.01D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.04D-04 CP: 9.99D-01 E= -2856.96631825362 Delta-E= -0.054848266889 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96631825362 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-03 BMatP= 3.26D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.420D-01 0.958D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.413D-01 0.959D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=2.16D-02 DE=-5.48D-02 OVMax= 9.46D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.29D-04 CP: 9.99D-01 1.00D+00 E= -2856.96545744666 Delta-E= 0.000860806964 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96631825362 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-03 BMatP= 2.21D-03 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: -0.421D-01 0.594D+00 0.448D+00 Coeff-En: 0.000D+00 0.587D+00 0.413D+00 Coeff: -0.753D-02 0.588D+00 0.419D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.14D-05 MaxDP=1.17D-02 DE= 8.61D-04 OVMax= 8.55D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.77D-05 CP: 9.99D-01 1.05D+00 5.15D-01 E= -2856.96829303594 Delta-E= -0.002835589283 Rises=F Damp=F DIIS: error= 3.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96829303594 IErMin= 4 ErrMin= 3.35D-04 ErrMax= 3.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-05 BMatP= 2.21D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03 Coeff-Com: -0.239D-01 0.257D+00 0.220D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.238D-01 0.256D+00 0.219D+00 0.549D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.56D-03 DE=-2.84D-03 OVMax= 2.21D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.11D-05 CP: 9.99D-01 1.06D+00 5.28D-01 7.34D-01 E= -2856.96833956671 Delta-E= -0.000046530773 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96833956671 IErMin= 5 ErrMin= 2.00D-04 ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 8.47D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: -0.931D-02 0.798D-01 0.786D-01 0.371D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.248D+00 0.752D+00 Coeff: -0.929D-02 0.797D-01 0.785D-01 0.371D+00 0.480D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=7.68D-04 DE=-4.65D-05 OVMax= 1.03D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96851935290 Delta-E= -0.000179786188 Rises=F Damp=F DIIS: error= 6.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96851935290 IErMin= 1 ErrMin= 6.29D-05 ErrMax= 6.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-06 BMatP= 8.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=7.68D-04 DE=-1.80D-04 OVMax= 5.71D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.96852278338 Delta-E= -0.000003430474 Rises=F Damp=F DIIS: error= 8.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96852278338 IErMin= 1 ErrMin= 6.29D-05 ErrMax= 8.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-06 BMatP= 8.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D+00 0.570D+00 Coeff: 0.430D+00 0.570D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=5.23D-04 DE=-3.43D-06 OVMax= 7.30D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 9.79D-01 E= -2856.96852431670 Delta-E= -0.000001533323 Rises=F Damp=F DIIS: error= 8.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96852431670 IErMin= 1 ErrMin= 6.29D-05 ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 5.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-01 0.443D+00 0.533D+00 Coeff: 0.235D-01 0.443D+00 0.533D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.73D-04 DE=-1.53D-06 OVMax= 3.88D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.92D-07 CP: 1.00D+00 9.96D-01 5.81D-01 E= -2856.96852703605 Delta-E= -0.000002719347 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96852703605 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 3.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02 0.249D+00 0.329D+00 0.426D+00 Coeff: -0.395D-02 0.249D+00 0.329D+00 0.426D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=4.34D-05 DE=-2.72D-06 OVMax= 4.74D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 9.98D-01 5.80D-01 4.69D-01 E= -2856.96852717585 Delta-E= -0.000000139806 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96852717585 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.115D+00 0.154D+00 0.229D+00 0.505D+00 Coeff: -0.295D-02 0.115D+00 0.154D+00 0.229D+00 0.505D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.02D-08 MaxDP=9.71D-06 DE=-1.40D-07 OVMax= 7.17D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.20D-08 CP: 1.00D+00 9.98D-01 5.79D-01 4.70D-01 6.69D-01 E= -2856.96852717887 Delta-E= -0.000000003023 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96852717887 IErMin= 6 ErrMin= 3.06D-07 ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 4.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.397D-01 0.533D-01 0.839D-01 0.248D+00 0.576D+00 Coeff: -0.117D-02 0.397D-01 0.533D-01 0.839D-01 0.248D+00 0.576D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=2.20D-06 DE=-3.02D-09 OVMax= 3.42D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 9.98D-01 5.79D-01 4.73D-01 6.87D-01 CP: 8.68D-01 E= -2856.96852717905 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96852717905 IErMin= 7 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.382D-02 0.536D-02 0.110D-01 0.633D-01 0.354D+00 Coeff-Com: 0.563D+00 Coeff: -0.193D-03 0.382D-02 0.536D-02 0.110D-01 0.633D-01 0.354D+00 Coeff: 0.563D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.40D-06 DE=-1.73D-10 OVMax= 2.24D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.79D-09 CP: 1.00D+00 9.98D-01 5.79D-01 4.75D-01 6.99D-01 CP: 9.12D-01 7.01D-01 E= -2856.96852717904 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96852717905 IErMin= 8 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 5.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-04-0.371D-02-0.481D-02-0.582D-02 0.413D-02 0.150D+00 Coeff-Com: 0.387D+00 0.473D+00 Coeff: 0.505D-04-0.371D-02-0.481D-02-0.582D-02 0.413D-02 0.150D+00 Coeff: 0.387D+00 0.473D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=5.38D-07 DE= 7.28D-12 OVMax= 7.91D-07 SCF Done: E(RB3LYP) = -2856.96852718 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0086 KE= 2.832500618610D+03 PE=-2.218292430494D+04 EE= 8.748069805140D+03 Leave Link 502 at Sat Mar 29 12:48:18 2014, MaxMem= 1048576000 cpu: 2278.0 (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 12:48:18 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 12:48:18 2014, MaxMem= 1048576000 cpu: 0.3 (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 12:49:34 2014, MaxMem= 1048576000 cpu: 604.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.61960065D+00 5.03059107D-01-4.73030530D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472889 -0.000209788 0.000524059 2 6 -0.000449311 0.000473957 0.001300439 3 6 -0.000852262 0.000396130 -0.000245227 4 6 0.001612807 0.001621582 0.001086923 5 6 -0.000692722 -0.000516423 -0.000646921 6 1 0.000247418 -0.000064981 -0.000318584 7 1 -0.000064571 0.000182265 -0.000011738 8 1 -0.000143672 -0.000237443 -0.000084640 9 1 0.000046652 -0.000450313 -0.000139115 10 8 -0.000720464 -0.001027854 -0.000930011 11 8 0.001476259 -0.000714284 0.001136311 12 8 0.000251730 -0.000778667 -0.000456884 13 1 0.000285876 0.000271505 0.000343109 14 8 -0.000469940 -0.000989210 -0.000275497 15 1 0.000071373 0.000122900 -0.000044742 16 6 0.001482120 0.001913799 0.000293878 17 8 0.000482514 -0.000650936 -0.001212577 18 8 -0.001142571 -0.000446014 0.000380983 19 6 -0.001690113 0.000071863 0.001183384 20 1 0.000196898 -0.000315631 -0.000014087 21 1 0.000406242 0.000207319 -0.000464764 22 1 0.000405746 0.000107731 -0.000272927 23 6 0.000805544 -0.000673326 -0.002511833 24 6 0.001865424 0.001726085 -0.000727554 25 6 0.001186292 0.000200249 0.000563114 26 6 -0.000957163 -0.002246943 0.000609558 27 6 -0.000309573 0.002760563 -0.001099794 28 1 -0.000854655 0.000263954 0.001028557 29 1 0.000799745 0.000122397 0.000271187 30 1 -0.000419292 0.000523361 -0.000223404 31 1 0.000322100 -0.000371506 0.000428752 32 1 -0.000273108 0.000168999 -0.000691338 33 8 -0.000737078 -0.001040840 0.001203912 34 8 -0.003530645 -0.001019459 -0.001161618 35 8 0.000247235 -0.000038025 -0.000604211 36 1 0.000498393 -0.000201094 -0.000318744 37 8 -0.000422590 0.000114444 -0.000597614 38 1 -0.000773699 0.000615305 -0.000063523 39 6 0.003466094 -0.000783239 0.001326121 40 8 -0.000697478 0.000770272 -0.001016796 41 8 -0.002397748 -0.000033984 -0.000207678 42 6 -0.000196262 -0.000759987 -0.000338307 43 1 0.000172062 0.000116151 -0.000235637 44 1 0.000049084 -0.000020705 0.000288253 45 1 -0.000191797 -0.000041001 0.000028112 46 6 0.000963080 -0.000999505 0.000137487 47 6 0.001615683 0.000881884 0.000707807 48 6 -0.002242796 -0.001983532 -0.001545455 49 6 0.001547017 0.004205395 -0.000529493 50 6 -0.000194103 -0.000277491 0.002426866 51 1 -0.000119068 -0.000480140 -0.000515004 52 1 0.000268534 -0.000339955 0.000125925 53 1 -0.001248035 0.000360964 0.000001395 54 1 -0.000619241 0.000735696 -0.000930331 55 1 -0.000231386 -0.000214799 0.000219271 56 8 -0.001139669 0.001659014 -0.000370419 57 8 -0.000540910 -0.001054726 -0.000270581 58 8 0.000546303 -0.000383088 0.001095027 59 1 -0.000089940 0.000323337 -0.000158915 60 8 0.000855389 -0.003578331 0.000252168 61 1 0.002328863 0.001041238 0.001376077 62 6 -0.001449948 -0.000414871 0.001674556 63 8 0.000417828 0.000378146 -0.000320390 64 8 0.000341116 0.000647680 -0.000736255 65 6 0.000106461 -0.000062182 -0.000311693 66 1 0.000080755 0.000071883 -0.000199579 67 1 -0.000268171 -0.000081110 0.000124344 68 1 0.000165725 0.000045939 0.000317948 69 6 -0.000413480 -0.000066994 0.000024932 70 6 0.000495191 0.000051187 0.000171631 71 6 0.000174517 0.000089491 0.000486382 72 6 -0.000227185 0.000747497 0.000646159 73 6 0.000237249 -0.000629681 -0.000504575 74 1 0.000261374 -0.000197071 0.000237021 75 1 -0.000194236 -0.000003778 -0.000217338 76 1 0.000267931 -0.000021643 0.000054817 77 1 -0.000310073 -0.000042770 0.000149799 78 1 -0.000144000 0.000198026 -0.000185582 79 8 -0.000260466 -0.000222380 -0.000131711 80 8 -0.000109215 0.000215421 -0.000126927 81 1 0.000118141 0.000020989 -0.000023427 82 8 -0.000237176 -0.000293059 -0.000102898 83 1 0.000062907 -0.000018406 -0.000155599 84 8 0.000132952 0.000135588 -0.000378984 85 1 0.000201109 -0.000336316 0.000028032 86 6 -0.000216723 0.000624522 0.000136584 87 8 0.000240122 0.000074597 -0.000183888 88 8 -0.000477522 -0.000017497 0.000494180 89 1 0.000441307 0.000091655 -0.000070254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205395 RMS 0.000873425 Leave Link 716 at Sat Mar 29 12:49:34 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004135274 RMS 0.000653940 Search for a local minimum. Step number 48 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65394D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 47 48 DE= 5.08D-04 DEPred=-8.17D-04 R=-6.22D-01 Trust test=-6.22D-01 RLast= 8.47D-01 DXMaxT set to 5.30D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 ITU= 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00021 0.00258 0.00310 0.00346 0.00398 Eigenvalues --- 0.00452 0.00520 0.00556 0.00599 0.00652 Eigenvalues --- 0.00659 0.00748 0.00898 0.00987 0.01055 Eigenvalues --- 0.01124 0.01257 0.01277 0.01315 0.01351 Eigenvalues --- 0.01383 0.01418 0.01470 0.01498 0.01533 Eigenvalues --- 0.01542 0.01600 0.01643 0.01683 0.01743 Eigenvalues --- 0.01879 0.02091 0.02104 0.02163 0.02217 Eigenvalues --- 0.02343 0.02420 0.02445 0.02924 0.03078 Eigenvalues --- 0.03226 0.03449 0.03671 0.03734 0.03797 Eigenvalues --- 0.03892 0.04184 0.04346 0.04373 0.04518 Eigenvalues --- 0.04580 0.04654 0.04725 0.04737 0.04789 Eigenvalues --- 0.04867 0.04892 0.04950 0.05030 0.05072 Eigenvalues --- 0.05090 0.05093 0.05287 0.05334 0.05373 Eigenvalues --- 0.05494 0.05598 0.05703 0.05747 0.05916 Eigenvalues --- 0.05962 0.06006 0.06029 0.06204 0.06276 Eigenvalues --- 0.06509 0.06537 0.06656 0.06734 0.06793 Eigenvalues --- 0.06954 0.06979 0.06995 0.07061 0.07142 Eigenvalues --- 0.07250 0.07400 0.07436 0.07704 0.08177 Eigenvalues --- 0.08465 0.08620 0.08742 0.09267 0.09311 Eigenvalues --- 0.09625 0.09787 0.10036 0.10230 0.10236 Eigenvalues --- 0.10374 0.10686 0.10689 0.10767 0.11512 Eigenvalues --- 0.11560 0.11800 0.12313 0.12816 0.13243 Eigenvalues --- 0.13373 0.14762 0.15523 0.15639 0.15853 Eigenvalues --- 0.15904 0.15946 0.15983 0.15989 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16021 0.16035 Eigenvalues --- 0.16038 0.16061 0.16129 0.16164 0.16202 Eigenvalues --- 0.16239 0.16410 0.16513 0.16881 0.16945 Eigenvalues --- 0.17333 0.17533 0.17737 0.18298 0.19110 Eigenvalues --- 0.19207 0.19541 0.19694 0.19942 0.20303 Eigenvalues --- 0.20622 0.20904 0.21352 0.21674 0.22082 Eigenvalues --- 0.22940 0.23451 0.23902 0.24234 0.24240 Eigenvalues --- 0.24802 0.24933 0.25013 0.25020 0.25076 Eigenvalues --- 0.25090 0.25302 0.25485 0.25795 0.26092 Eigenvalues --- 0.26450 0.26797 0.26996 0.27043 0.27368 Eigenvalues --- 0.27609 0.27708 0.27874 0.27894 0.28300 Eigenvalues --- 0.28463 0.28751 0.28936 0.29897 0.30360 Eigenvalues --- 0.30410 0.30454 0.30461 0.30595 0.30610 Eigenvalues --- 0.30636 0.30683 0.30736 0.30794 0.30810 Eigenvalues --- 0.30874 0.30918 0.30975 0.31082 0.31161 Eigenvalues --- 0.31170 0.31225 0.31575 0.31624 0.31663 Eigenvalues --- 0.31724 0.31791 0.31888 0.31933 0.31938 Eigenvalues --- 0.31947 0.31980 0.32105 0.32925 0.33118 Eigenvalues --- 0.33545 0.34197 0.34860 0.37091 0.37442 Eigenvalues --- 0.38550 0.39164 0.39722 0.40261 0.40446 Eigenvalues --- 0.40733 0.40972 0.41113 0.41158 0.41508 Eigenvalues --- 0.41917 0.42492 0.42557 0.42735 0.42959 Eigenvalues --- 0.43472 0.43828 0.43849 0.44389 0.44576 Eigenvalues --- 0.45775 0.46759 0.47298 0.49757 0.49972 Eigenvalues --- 0.51644 0.51858 0.52513 0.52850 0.53065 Eigenvalues --- 0.53381 0.53420 0.53458 0.53539 0.53964 Eigenvalues --- 0.54085 0.54133 0.54453 0.54742 0.58261 Eigenvalues --- 0.61544 0.75658 0.88369 0.90047 0.90146 Eigenvalues --- 0.90448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 RFO step: Lambda=-5.20731125D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -5.08D-04 SmlDif= 1.00D-05 RMS Error= 0.2535552362D-02 NUsed= 2 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.24948 0.75052 Iteration 1 RMS(Cart)= 0.41361759 RMS(Int)= 0.06055055 Iteration 2 RMS(Cart)= 0.15368933 RMS(Int)= 0.03413681 Iteration 3 RMS(Cart)= 0.01866014 RMS(Int)= 0.01826041 Iteration 4 RMS(Cart)= 0.01563214 RMS(Int)= 0.00322221 Iteration 5 RMS(Cart)= 0.00309021 RMS(Int)= 0.00099591 Iteration 6 RMS(Cart)= 0.00006553 RMS(Int)= 0.00099376 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00099376 ITry= 1 IFail=0 DXMaxC= 2.56D+00 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53361 0.00045 0.00038 0.00101 0.00139 2.53500 R2 2.58216 -0.00003 -0.00028 -0.00029 -0.00057 2.58159 R3 2.85020 -0.00045 -0.00087 -0.00042 -0.00129 2.84891 R4 2.90292 -0.00013 0.00119 0.00816 0.00929 2.91221 R5 2.07198 0.00040 0.00051 -0.00033 0.00018 2.07215 R6 2.69431 -0.00059 -0.00073 -0.00198 -0.00267 2.69164 R7 2.67491 0.00026 -0.00006 0.01264 0.01258 2.68750 R8 2.90271 -0.00078 -0.00146 -0.00986 -0.01127 2.89144 R9 2.07709 0.00035 0.00044 -0.00270 -0.00226 2.07483 R10 2.66522 -0.00031 -0.00073 0.00458 0.00385 2.66907 R11 2.83993 -0.00004 0.00001 -0.01393 -0.01393 2.82600 R12 2.07582 0.00019 0.00020 -0.00509 -0.00489 2.07093 R13 2.71206 0.00086 0.00122 0.02994 0.03116 2.74322 R14 2.04938 0.00007 0.00008 -0.00174 -0.00166 2.04772 R15 2.71338 -0.00143 0.00078 0.01805 0.01883 2.73221 R16 1.84993 0.00021 0.00029 -0.00122 -0.00092 1.84900 R17 1.83346 -0.00012 -0.00020 0.00409 0.00389 1.83734 R18 2.54621 0.00010 0.00019 -0.00889 -0.00870 2.53751 R19 2.28678 0.00081 0.00021 0.00430 0.00452 2.29129 R20 2.72881 -0.00061 -0.00123 -0.01002 -0.01125 2.71756 R21 2.06239 0.00027 0.00047 -0.00145 -0.00098 2.06141 R22 2.06704 0.00013 0.00023 -0.00688 -0.00665 2.06040 R23 2.05739 0.00047 0.00069 0.00016 0.00085 2.05824 R24 2.90180 0.00021 0.00195 0.02298 0.02442 2.92621 R25 2.06652 0.00046 0.00016 -0.00006 0.00009 2.06661 R26 2.70855 -0.00081 -0.00189 -0.03960 -0.04128 2.66726 R27 2.87605 0.00070 0.00005 -0.01882 -0.01877 2.85728 R28 2.92492 -0.00109 0.00047 0.00914 0.00999 2.93492 R29 2.06403 0.00058 0.00149 -0.00069 0.00080 2.06483 R30 2.66774 0.00117 -0.00104 -0.02293 -0.02360 2.64414 R31 2.68990 -0.00123 -0.00388 0.02103 0.01715 2.70704 R32 2.89456 0.00182 0.00094 0.00499 0.00607 2.90063 R33 2.07448 0.00028 0.00099 -0.00699 -0.00600 2.06848 R34 2.68659 -0.00069 -0.00099 -0.00929 -0.01028 2.67631 R35 2.96370 -0.00074 -0.00195 -0.00780 -0.01028 2.95341 R36 2.06367 0.00033 0.00065 -0.00222 -0.00157 2.06210 R37 2.70207 0.00111 0.00140 0.02712 0.02852 2.73060 R38 2.05267 0.00033 0.00069 0.00915 0.00985 2.06251 R39 2.72333 -0.00131 -0.00759 -0.02115 -0.02873 2.69460 R40 1.83420 0.00041 0.00040 0.02446 0.02486 1.85906 R41 1.84113 -0.00040 -0.00003 0.00863 0.00860 1.84973 R42 2.52416 0.00064 0.00160 0.00532 0.00692 2.53108 R43 2.29164 0.00134 0.00079 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0.00014 -0.00182 0.01500 0.01385 0.00610 D243 -3.12424 0.00020 0.00144 -0.06696 -0.06619 3.09275 Item Value Threshold Converged? Maximum Force 0.004135 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 2.560282 0.001800 NO RMS Displacement 0.534517 0.001200 NO Predicted change in Energy=-1.558021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:49:35 2014, MaxMem= 1048576000 cpu: 4.9 (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 -7.473262 0.174096 0.995833 2 6 0 -5.875508 0.152397 -0.754081 3 6 0 -6.427275 1.521518 -1.196765 4 6 0 -7.949892 1.486114 -1.050008 5 6 0 -8.327532 0.923708 0.283209 6 1 0 -6.199060 1.612039 -2.266917 7 1 0 -8.317145 2.512630 -1.161163 8 1 0 -9.307446 1.122325 0.700970 9 1 0 -6.326326 -0.595563 -1.417190 10 8 0 -6.202905 -0.137326 0.601521 11 8 0 -4.476258 -0.045894 -0.913211 12 8 0 -5.946118 2.610676 -0.437077 13 1 0 -5.117659 2.907323 -0.864889 14 8 0 -8.449591 0.659822 -2.133904 15 1 0 -9.321785 0.325628 -1.863865 16 6 0 -7.896026 -0.374871 2.334749 17 8 0 -7.502773 -1.608850 2.689337 18 8 0 -8.586925 0.284483 3.081788 19 6 0 -6.959384 -2.578060 1.776427 20 1 0 -7.207128 -3.545805 2.214668 21 1 0 -7.413959 -2.498499 0.788592 22 1 0 -5.880331 -2.454638 1.694512 23 6 0 -2.301558 -0.564475 -0.049334 24 6 0 -0.867095 1.056873 -0.898651 25 6 0 -1.584367 2.019988 0.086248 26 6 0 -3.103225 1.830071 -0.028077 27 6 0 -3.546776 0.339303 0.125097 28 1 0 -1.668781 -0.447736 0.834937 29 1 0 -1.331292 3.044658 -0.203820 30 1 0 -3.576978 2.455525 0.730289 31 1 0 -4.014516 0.130251 1.088813 32 1 0 -0.706492 1.537251 -1.866821 33 8 0 -1.580967 -0.114069 -1.176315 34 8 0 0.399240 0.763705 -0.296554 35 8 0 -1.231052 1.821604 1.443287 36 1 0 -0.272209 1.604718 1.480526 37 8 0 -3.482320 2.303114 -1.339740 38 1 0 -3.938834 1.525332 -1.720218 39 6 0 -2.642159 -2.034286 -0.148430 40 8 0 -1.900518 -2.657997 -1.073045 41 8 0 -3.247633 -2.613388 0.722424 42 6 0 -2.011510 -4.094273 -1.062700 43 1 0 -1.357967 -4.438547 -1.861177 44 1 0 -1.691105 -4.487995 -0.097116 45 1 0 -3.042533 -4.399970 -1.249924 46 6 0 2.676720 0.822700 -0.870329 47 6 0 3.658361 -1.110514 0.126217 48 6 0 2.824306 -1.888783 -0.919249 49 6 0 1.385201 -1.354495 -0.955892 50 6 0 1.330112 0.170373 -1.199155 51 1 0 3.354559 0.660988 -1.718211 52 1 0 2.787541 -2.929907 -0.580120 53 1 0 0.831928 -1.908103 -1.710516 54 1 0 1.065477 0.360439 -2.241670 55 1 0 3.563861 -1.577923 1.108951 56 8 0 3.203434 0.234034 0.308415 57 8 0 4.985639 -1.083422 -0.314018 58 8 0 3.371087 -1.772736 -2.205762 59 1 0 4.257205 -2.168268 -2.157273 60 8 0 0.724795 -1.723235 0.268225 61 1 0 0.752795 -0.982886 0.894107 62 6 0 2.482758 2.315307 -0.695005 63 8 0 2.973604 2.757169 0.470487 64 8 0 1.792020 2.968191 -1.445803 65 6 0 2.736878 4.154281 0.749268 66 1 0 3.219217 4.777925 -0.004065 67 1 0 1.665931 4.359725 0.754529 68 1 0 3.170343 4.329328 1.731721 69 6 0 7.356769 -1.460193 -0.082068 70 6 0 7.305365 0.946376 -0.177738 71 6 0 6.314922 1.092787 0.999853 72 6 0 6.100012 -0.256940 1.693996 73 6 0 5.995468 -1.372254 0.649618 74 1 0 7.957351 -2.231129 0.411403 75 1 0 5.351775 1.450438 0.613422 76 1 0 6.988140 -0.458512 2.300100 77 1 0 5.758062 -2.314546 1.152984 78 1 0 6.746997 0.823119 -1.112703 79 8 0 8.117388 -0.255267 0.016058 80 8 0 8.151108 2.017036 -0.313499 81 1 0 8.237319 2.416490 0.571376 82 8 0 6.859938 2.039638 1.908989 83 1 0 6.359562 1.952482 2.738427 84 8 0 5.012940 -0.200457 2.596826 85 1 0 4.192283 -0.099188 2.068420 86 6 0 7.216275 -1.867679 -1.554010 87 8 0 7.856422 -1.023768 -2.380582 88 8 0 6.552201 -2.808986 -1.920727 89 1 0 8.272651 -0.337036 -1.814461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1376187 0.0226878 0.0215889 Leave Link 202 at Sat Mar 29 12:49:35 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 7814.8677180017 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 12:49:35 2014, MaxMem= 1048576000 cpu: 0.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 699 699 699 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:49:40 2014, MaxMem= 1048576000 cpu: 40.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:49:40 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.037894 0.053245 -0.046612 Rot= 0.999980 -0.005881 -0.002122 -0.001113 Ang= -0.73 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= -2856.82991297274 Leave Link 401 at Sat Mar 29 12:49:50 2014, MaxMem= 1048576000 cpu: 79.4 (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= -2855.78824459721 DIIS: error= 1.47D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.78824459721 IErMin= 1 ErrMin= 1.47D-02 ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-01 BMatP= 6.36D-01 IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.08D-03 MaxDP=1.26D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 2.07D-03 CP: 9.84D-01 E= -2855.93374294445 Delta-E= -0.145498347243 Rises=F Damp=F DIIS: error= 1.57D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2855.93374294445 IErMin= 1 ErrMin= 1.47D-02 ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D+00 BMatP= 6.36D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.289D+00 0.711D+00 Coeff: 0.289D+00 0.711D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.38D-03 MaxDP=1.59D-01 DE=-1.45D-01 OVMax= 2.21D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.02D-03 CP: 9.89D-01 3.99D-01 E= -2855.75376088456 Delta-E= 0.179982059892 Rises=F Damp=F DIIS: error= 2.19D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2855.93374294445 IErMin= 1 ErrMin= 1.47D-02 ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D+00 BMatP= 6.36D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.537D+00 0.463D+00 Coeff: 0.000D+00 0.537D+00 0.463D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.42D-03 MaxDP=1.15D-01 DE= 1.80D-01 OVMax= 1.57D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 6.40D-04 CP: 9.82D-01 6.73D-01 4.39D-01 E= -2856.85620234945 Delta-E= -1.102441464891 Rises=F Damp=F DIIS: error= 8.68D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.85620234945 IErMin= 4 ErrMin= 8.68D-03 ErrMax= 8.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-02 BMatP= 6.36D-01 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.68D-02 Coeff-Com: 0.190D-01 0.230D+00 0.252D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.173D-01 0.210D+00 0.230D+00 0.543D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.83D-04 MaxDP=4.59D-02 DE=-1.10D+00 OVMax= 8.09D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 2.63D-04 CP: 9.85D-01 6.71D-01 4.88D-01 3.90D-01 E= -2856.91557243044 Delta-E= -0.059370080995 Rises=F Damp=F DIIS: error= 5.76D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.91557243044 IErMin= 5 ErrMin= 5.76D-03 ErrMax= 5.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-02 BMatP= 9.65D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.76D-02 Coeff-Com: -0.370D-02 0.557D-01 0.669D-01 0.360D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.246D+00 0.754D+00 Coeff: -0.349D-02 0.525D-01 0.630D-01 0.354D+00 0.534D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=2.09D-02 DE=-5.94D-02 OVMax= 3.75D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 8.96D-05 CP: 9.84D-01 6.81D-01 4.75D-01 5.45D-01 4.85D-01 E= -2856.93563264761 Delta-E= -0.020060217163 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93563264761 IErMin= 6 ErrMin= 1.60D-03 ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 2.82D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: -0.365D-03 0.949D-02 0.111D-01 0.149D+00 0.311D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.110D-01 0.989D+00 Coeff: -0.359D-03 0.933D-02 0.109D-01 0.147D+00 0.307D+00 0.526D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.88D-05 MaxDP=5.06D-03 DE=-2.01D-02 OVMax= 1.02D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 2.62D-05 CP: 9.84D-01 6.77D-01 4.76D-01 5.58D-01 5.61D-01 CP: 4.75D-01 E= -2856.93725048084 Delta-E= -0.001617833237 Rises=F Damp=F DIIS: error= 4.75D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93725048084 IErMin= 7 ErrMin= 4.75D-04 ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 2.13D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03 Coeff-Com: -0.291D-03 0.498D-03 0.434D-04 0.502D-01 0.120D+00 0.284D+00 Coeff-Com: 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.290D-03 0.496D-03 0.432D-04 0.500D-01 0.120D+00 0.283D+00 Coeff: 0.547D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=1.41D-03 DE=-1.62D-03 OVMax= 2.67D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 8.31D-06 CP: 9.84D-01 6.78D-01 4.75D-01 5.58D-01 5.67D-01 CP: 5.37D-01 5.73D-01 E= -2856.93734468759 Delta-E= -0.000094206744 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.93734468759 IErMin= 8 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.167D-03-0.406D-03-0.902D-03 0.213D-01 0.538D-01 0.146D+00 Coeff-Com: 0.352D+00 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.498D-01 0.950D+00 Coeff: -0.167D-03-0.405D-03-0.901D-03 0.213D-01 0.537D-01 0.145D+00 Coeff: 0.351D+00 0.430D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=6.79D-04 DE=-9.42D-05 OVMax= 9.19D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2856.93709077266 Delta-E= 0.000253914921 Rises=F Damp=F DIIS: error= 5.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93709077266 IErMin= 1 ErrMin= 5.81D-05 ErrMax= 5.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-06 BMatP= 8.54D-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=5.11D-06 MaxDP=6.79D-04 DE= 2.54D-04 OVMax= 7.41D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.93709324454 Delta-E= -0.000002471877 Rises=F Damp=F DIIS: error= 8.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93709324454 IErMin= 1 ErrMin= 5.81D-05 ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 8.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D+00 0.537D+00 Coeff: 0.463D+00 0.537D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=6.17D-04 DE=-2.47D-06 OVMax= 9.50D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.44D-06 CP: 1.00D+00 9.73D-01 E= -2856.93709539206 Delta-E= -0.000002147521 Rises=F Damp=F DIIS: error= 7.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93709539206 IErMin= 1 ErrMin= 5.81D-05 ErrMax= 7.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 6.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01 0.433D+00 0.553D+00 Coeff: 0.137D-01 0.433D+00 0.553D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=2.80D-04 DE=-2.15D-06 OVMax= 4.57D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 7.41D-07 CP: 1.00D+00 9.93D-01 5.78D-01 E= -2856.93709847891 Delta-E= -0.000003086850 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93709847891 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 4.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-02 0.237D+00 0.322D+00 0.445D+00 Coeff: -0.472D-02 0.237D+00 0.322D+00 0.445D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=2.86D-05 DE=-3.09D-06 OVMax= 5.82D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 9.94D-01 5.83D-01 5.04D-01 E= -2856.93709856823 Delta-E= -0.000000089316 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93709856823 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.121D+00 0.165D+00 0.257D+00 0.461D+00 Coeff: -0.320D-02 0.121D+00 0.165D+00 0.257D+00 0.461D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=7.96D-06 DE=-8.93D-08 OVMax= 1.74D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.78D-08 CP: 1.00D+00 9.94D-01 5.82D-01 5.12D-01 6.91D-01 E= -2856.93709857085 Delta-E= -0.000000002625 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93709857085 IErMin= 6 ErrMin= 3.73D-07 ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 3.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.378D-01 0.520D-01 0.874D-01 0.246D+00 0.578D+00 Coeff: -0.117D-02 0.378D-01 0.520D-01 0.874D-01 0.246D+00 0.578D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=2.31D-06 DE=-2.62D-09 OVMax= 5.98D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 9.94D-01 5.82D-01 5.13D-01 7.29D-01 CP: 7.89D-01 E= -2856.93709857122 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93709857122 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-11 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03 0.569D-02 0.790D-02 0.162D-01 0.826D-01 0.362D+00 Coeff-Com: 0.526D+00 Coeff: -0.251D-03 0.569D-02 0.790D-02 0.162D-01 0.826D-01 0.362D+00 Coeff: 0.526D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=9.01D-07 DE=-3.69D-10 OVMax= 1.63D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 6.48D-09 CP: 1.00D+00 9.94D-01 5.82D-01 5.14D-01 7.33D-01 CP: 8.56D-01 6.65D-01 E= -2856.93709857126 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 6.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.93709857126 IErMin= 8 ErrMin= 6.44D-08 ErrMax= 6.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-12 BMatP= 6.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.208D-02-0.282D-02-0.292D-02 0.140D-01 0.137D+00 Coeff-Com: 0.321D+00 0.536D+00 Coeff: 0.147D-04-0.208D-02-0.282D-02-0.292D-02 0.140D-01 0.137D+00 Coeff: 0.321D+00 0.536D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=3.12D-07 DE=-3.46D-11 OVMax= 3.88D-07 SCF Done: E(RB3LYP) = -2856.93709857 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0085 KE= 2.832818919214D+03 PE=-2.232164764336D+04 EE= 8.817023907572D+03 Leave Link 502 at Sat Mar 29 12:55:17 2014, MaxMem= 1048576000 cpu: 2603.6 (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 12:55:18 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 12:55:18 2014, MaxMem= 1048576000 cpu: 0.2 (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 12:56:37 2014, MaxMem= 1048576000 cpu: 627.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.27445989D+00-3.23979532D-01 9.67876847D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003932144 0.001198401 0.000140775 2 6 0.002755609 -0.001320253 0.001627266 3 6 0.002188334 0.000823122 0.001204212 4 6 -0.003470246 -0.006389824 -0.006154649 5 6 0.000524689 0.000371272 0.000888499 6 1 0.000494295 0.002449873 -0.001224585 7 1 -0.000349388 0.000720687 0.000487774 8 1 -0.000193232 0.000315439 0.000853926 9 1 -0.001181055 -0.001554293 0.002334863 10 8 -0.001846010 -0.002422666 0.000541097 11 8 -0.000275999 0.005667262 -0.002563454 12 8 -0.005434709 -0.000496187 -0.000880895 13 1 0.000903038 -0.000727319 0.002023093 14 8 0.000843270 0.003490864 0.003784218 15 1 0.001734101 0.000790791 -0.000815008 16 6 0.001136168 0.003803151 0.000320703 17 8 -0.001291204 -0.001425664 0.004506646 18 8 0.001620967 -0.003679914 -0.002156338 19 6 0.001328462 0.002390163 0.001101634 20 1 0.000661924 -0.000545678 -0.000096245 21 1 -0.001603244 -0.000018723 -0.002048308 22 1 0.001918301 -0.001480146 -0.000748450 23 6 -0.015484854 0.010053590 -0.002465093 24 6 0.004162028 0.003633455 0.005759584 25 6 0.000163350 -0.001649058 -0.002842178 26 6 0.001256151 0.005587275 -0.007440716 27 6 0.001894592 -0.009517435 0.007676041 28 1 -0.003359947 -0.003971851 0.003540659 29 1 -0.001210675 0.001811164 -0.003385465 30 1 -0.002756042 -0.000537644 0.000805188 31 1 0.002593653 0.004151217 0.000020212 32 1 0.000393258 0.000940870 0.001405372 33 8 0.002294224 0.002526156 -0.007726943 34 8 -0.012296166 0.003921648 -0.009913363 35 8 0.009097912 -0.007937153 0.005913270 36 1 -0.010561025 0.004276219 -0.003988970 37 8 0.002611262 -0.001658296 0.006175540 38 1 0.005528025 -0.000219917 -0.006880785 39 6 0.033135699 -0.005938557 0.011375820 40 8 -0.009901901 -0.002610989 -0.008949515 41 8 -0.019295383 -0.001350611 0.001952919 42 6 0.000358720 0.002398468 0.000022274 43 1 0.000797058 -0.000696900 -0.001015119 44 1 0.000638003 -0.000481107 0.000866007 45 1 -0.000843579 -0.000453209 -0.000301363 46 6 0.007517358 -0.002363416 -0.012703468 47 6 -0.007606886 0.003416233 -0.007811931 48 6 -0.003276751 0.003736347 0.005074892 49 6 -0.006880642 -0.013987432 0.016893796 50 6 0.003352002 0.000696345 0.003060818 51 1 0.001650167 -0.000733877 0.000888004 52 1 -0.000751727 -0.003071081 -0.001266290 53 1 0.000096502 0.003011387 -0.006641761 54 1 -0.001350416 0.004072817 0.001129093 55 1 0.000674979 -0.002150389 -0.000864575 56 8 -0.000077113 -0.007685914 0.009338006 57 8 0.003608357 -0.005197543 -0.001557490 58 8 -0.001052920 -0.001621700 -0.004747859 59 1 0.004966175 0.001677066 -0.003557262 60 8 0.007128374 -0.003817286 0.000158262 61 1 0.001911501 0.002748948 -0.004824714 62 6 -0.018686530 -0.003183270 0.012949334 63 8 0.006402626 0.006237897 -0.001848462 64 8 0.008996129 0.004730060 -0.006579651 65 6 0.000178629 -0.001962298 -0.000384094 66 1 0.000567162 0.000952518 -0.000803748 67 1 -0.001329749 0.000237698 0.000045298 68 1 0.000589071 0.000295320 0.000855884 69 6 0.002072427 -0.003125378 0.004713817 70 6 -0.003850648 0.002159475 0.004705391 71 6 -0.000861606 0.001241154 -0.001577893 72 6 0.003505787 0.000510648 -0.002041471 73 6 0.000600542 0.003086839 0.002703035 74 1 0.000887297 0.000785407 0.000733035 75 1 0.001926368 0.000584107 0.000774533 76 1 0.000054416 0.000070626 0.001942033 77 1 0.001312736 -0.002574038 -0.001090703 78 1 -0.000246297 0.000486287 0.000255082 79 8 -0.001242201 0.004034913 0.000897768 80 8 -0.000865898 0.000347507 -0.001144757 81 1 0.001565300 0.000017225 0.001660677 82 8 0.000659350 0.000308890 0.002873409 83 1 0.000836909 0.000979932 -0.000981666 84 8 -0.008130905 -0.001635070 -0.000073167 85 1 0.008469377 0.009174500 0.007974488 86 6 -0.005584079 0.008923855 -0.003483343 87 8 -0.003154786 -0.007902710 -0.005770641 88 8 0.003502445 -0.001914209 -0.002255547 89 1 0.006170882 -0.005836082 -0.001346307 ------------------------------------------------------------------- Cartesian Forces: Max 0.033135699 RMS 0.005001663 Leave Link 716 at Sat Mar 29 12:56:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019707126 RMS 0.004333145 Search for a local minimum. Step number 49 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43331D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 33 35 38 39 40 34 41 44 49 47 DE= 3.19D-02 DEPred=-1.56D-03 R=-2.05D+01 Trust test=-2.05D+01 RLast= 1.87D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 ITU= -1 1 0 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 -0.97604. Iteration 1 RMS(Cart)= 0.40827332 RMS(Int)= 0.03292223 Iteration 2 RMS(Cart)= 0.13953677 RMS(Int)= 0.00387533 Iteration 3 RMS(Cart)= 0.00815808 RMS(Int)= 0.00003193 Iteration 4 RMS(Cart)= 0.00003177 RMS(Int)= 0.00002676 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002676 ITry= 1 IFail=0 DXMaxC= 2.51D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53500 -0.00015 -0.00086 0.00000 -0.00086 2.53414 R2 2.58159 -0.00166 0.00019 0.00000 0.00019 2.58178 R3 2.84891 0.00009 0.00013 0.00000 0.00013 2.84903 R4 2.91221 0.00233 -0.00751 0.00000 -0.00751 2.90470 R5 2.07215 0.00014 0.00048 0.00000 0.00048 2.07264 R6 2.69164 0.00024 0.00166 0.00000 0.00166 2.69330 R7 2.68750 0.00326 -0.01236 0.00000 -0.01236 2.67514 R8 2.89144 0.00268 0.00910 0.00000 0.00910 2.90054 R9 2.07483 0.00150 0.00278 0.00000 0.00278 2.07761 R10 2.66907 -0.00188 -0.00471 0.00000 -0.00471 2.66436 R11 2.82600 0.00328 0.01360 0.00000 0.01360 2.83960 R12 2.07093 0.00074 0.00503 0.00000 0.00503 2.07595 R13 2.74322 -0.00554 -0.02883 0.00000 -0.02883 2.71439 R14 2.04772 0.00056 0.00172 0.00000 0.00172 2.04944 R15 2.73221 -0.00054 -0.01736 0.00000 -0.01736 2.71484 R16 1.84900 -0.00034 0.00128 0.00000 0.00128 1.85029 R17 1.83734 -0.00205 -0.00406 0.00000 -0.00406 1.83329 R18 2.53751 0.00201 0.00874 0.00000 0.00874 2.54625 R19 2.29129 -0.00425 -0.00413 0.00000 -0.00413 2.28716 R20 2.71756 0.00176 0.00938 0.00000 0.00938 2.72694 R21 2.06141 0.00030 0.00156 0.00000 0.00156 2.06298 R22 2.06040 0.00252 0.00678 0.00000 0.00678 2.06718 R23 2.05824 0.00179 0.00006 0.00000 0.00006 2.05830 R24 2.92621 -0.00708 -0.02129 0.00000 -0.02128 2.90494 R25 2.06661 0.00050 0.00011 0.00000 0.00011 2.06673 R26 2.66726 0.00945 0.03784 0.00000 0.03783 2.70510 R27 2.85728 0.00752 0.01838 0.00000 0.01838 2.87567 R28 2.93492 -0.00082 -0.00914 0.00000 -0.00915 2.92577 R29 2.06483 -0.00077 0.00116 0.00000 0.00116 2.06599 R30 2.64414 0.00490 0.02168 0.00000 0.02167 2.66582 R31 2.70704 0.00023 -0.02178 0.00000 -0.02178 2.68526 R32 2.90063 -0.00080 -0.00471 0.00000 -0.00471 2.89592 R33 2.06848 0.00231 0.00715 0.00000 0.00715 2.07563 R34 2.67631 0.00199 0.00875 0.00000 0.00875 2.68506 R35 2.95341 0.00405 0.00750 0.00000 0.00752 2.96093 R36 2.06210 0.00145 0.00238 0.00000 0.00238 2.06448 R37 2.73060 -0.00211 -0.02602 0.00000 -0.02602 2.70458 R38 2.06251 -0.00189 -0.00871 0.00000 -0.00871 2.05380 R39 2.69460 0.00710 0.01818 0.00000 0.01818 2.71278 R40 1.85906 -0.01139 -0.02375 0.00000 -0.02375 1.83531 R41 1.84973 0.00028 -0.00843 0.00000 -0.00843 1.84130 R42 2.53108 0.00236 -0.00467 0.00000 -0.00467 2.52640 R43 2.28363 0.01172 0.00883 0.00000 0.00883 2.29247 R44 2.72233 -0.00083 -0.00189 0.00000 -0.00189 2.72044 R45 2.05556 0.00144 0.00348 0.00000 0.00348 2.05903 R46 2.06147 0.00113 0.00320 0.00000 0.00320 2.06467 R47 2.06276 0.00097 0.00212 0.00000 0.00212 2.06488 R48 2.89505 0.00873 0.00911 0.00000 0.00911 2.90416 R49 2.07399 0.00044 -0.00021 0.00000 -0.00021 2.07377 R50 2.68141 0.00796 0.02430 0.00000 0.02430 2.70571 R51 2.86357 0.00811 0.01064 0.00000 0.01064 2.87421 R52 2.92410 0.00239 0.00622 0.00000 0.00623 2.93033 R53 2.06419 0.00008 0.00026 0.00000 0.00026 2.06445 R54 2.70433 -0.00264 -0.00785 0.00000 -0.00785 2.69649 R55 2.64306 0.00827 0.01711 0.00000 0.01711 2.66017 R56 2.90172 -0.00051 -0.00268 0.00000 -0.00268 2.89904 R57 2.07035 0.00255 0.00414 0.00000 0.00414 2.07449 R58 2.65071 0.00914 0.02506 0.00000 0.02506 2.67577 R59 2.91988 0.01051 0.04419 0.00000 0.04419 2.96407 R60 2.05455 0.00303 0.01193 0.00000 0.01193 2.06648 R61 2.71922 -0.00784 -0.03584 0.00000 -0.03584 2.68337 R62 2.06404 -0.00004 -0.00103 0.00000 -0.00103 2.06301 R63 2.69362 0.00981 0.00594 0.00000 0.00594 2.69956 R64 1.83605 0.00367 0.00431 0.00000 0.00431 1.84036 R65 1.83277 -0.00096 0.00292 0.00000 0.00292 1.83569 R66 2.53149 0.00236 0.00788 0.00000 0.00788 2.53937 R67 2.28889 0.00150 -0.00090 0.00000 -0.00090 2.28799 R68 2.72912 -0.00051 -0.00258 0.00000 -0.00258 2.72654 R69 2.06066 0.00136 0.00366 0.00000 0.00366 2.06432 R70 2.06072 0.00135 0.00331 0.00000 0.00331 2.06403 R71 2.05603 0.00105 0.00257 0.00000 0.00257 2.05860 R72 2.92526 0.00267 0.00080 0.00000 0.00080 2.92606 R73 2.06884 0.00026 0.00206 0.00000 0.00206 2.07091 R74 2.69908 0.00400 0.00477 0.00000 0.00477 2.70385 R75 2.89837 0.01404 0.02480 0.00000 0.02480 2.92317 R76 2.92092 -0.00306 -0.00543 0.00000 -0.00542 2.91549 R77 2.07106 -0.00014 0.00005 0.00000 0.00005 2.07111 R78 2.76500 0.00238 -0.00974 0.00000 -0.00975 2.75526 R79 2.59108 0.00067 0.00321 0.00000 0.00321 2.59429 R80 2.89676 0.00196 0.01141 0.00000 0.01142 2.90818 R81 2.07431 -0.00177 0.00146 0.00000 0.00146 2.07577 R82 2.68587 0.00264 0.00507 0.00000 0.00507 2.69094 R83 2.89417 0.01685 0.00582 0.00000 0.00582 2.89999 R84 2.06730 0.00111 0.00393 0.00000 0.00393 2.07123 R85 2.67249 0.00508 0.00121 0.00000 0.00121 2.67370 R86 2.06807 0.00143 0.00289 0.00000 0.00289 2.07096 R87 1.84188 0.00165 0.00214 0.00000 0.00214 1.84401 R88 1.83794 -0.00136 -0.00313 0.00000 -0.00313 1.83481 R89 1.85439 -0.01043 -0.00361 0.00000 -0.00361 1.85077 R90 2.53899 -0.00281 -0.00803 0.00000 -0.00803 2.53096 R91 2.28456 0.00025 0.00145 0.00000 0.00145 2.28601 R92 1.85669 -0.00224 0.00159 0.00000 0.00159 1.85828 A1 2.17273 -0.00024 -0.00571 0.00000 -0.00571 2.16702 A2 2.09059 0.00692 0.02463 0.00000 0.02463 2.11522 A3 2.01984 -0.00667 -0.01949 0.00000 -0.01948 2.00036 A4 1.85989 0.00083 0.02785 0.00000 0.02785 1.88774 A5 1.95175 -0.00227 0.00056 0.00000 0.00057 1.95231 A6 2.03086 0.01190 -0.04585 0.00000 -0.04586 1.98500 A7 1.92015 -0.00127 -0.02755 0.00000 -0.02754 1.89261 A8 1.81495 -0.00469 0.03079 0.00000 0.03078 1.84573 A9 1.87998 -0.00496 0.01550 0.00000 0.01551 1.89549 A10 1.88408 0.00001 0.00505 0.00000 0.00505 1.88913 A11 1.85335 0.00057 0.01797 0.00000 0.01797 1.87132 A12 1.99173 0.00103 -0.01722 0.00000 -0.01722 1.97451 A13 1.87783 0.00032 0.00347 0.00000 0.00347 1.88130 A14 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-2.60796 -0.00522 0.00366 0.00000 0.00365 -2.60430 D145 1.63575 -0.00458 -0.01019 0.00000 -0.01020 1.62556 D146 -0.50571 -0.00517 -0.00149 0.00000 -0.00149 -0.50720 D147 -0.57518 -0.00020 -0.07148 0.00000 -0.07147 -0.64665 D148 -2.67157 -0.00121 -0.07842 0.00000 -0.07842 -2.74999 D149 1.51615 -0.00278 -0.05890 0.00000 -0.05890 1.45725 D150 -2.35184 -0.00330 -0.10717 0.00000 -0.10715 -2.45899 D151 -0.23090 -0.00672 -0.10716 0.00000 -0.10716 -0.33806 D152 1.78873 -0.00423 -0.11747 0.00000 -0.11748 1.67124 D153 0.95294 0.00076 0.05440 0.00000 0.05440 1.00734 D154 3.12392 -0.00246 -0.02634 0.00000 -0.02634 3.09758 D155 -1.21498 0.00017 0.08582 0.00000 0.08583 -1.12916 D156 2.97956 0.00161 0.07198 0.00000 0.07198 3.05154 D157 -1.13265 -0.00161 -0.00877 0.00000 -0.00876 -1.14141 D158 0.81164 0.00102 0.10340 0.00000 0.10340 0.91504 D159 -1.18305 0.00044 0.04372 0.00000 0.04372 -1.13933 D160 0.98793 -0.00277 -0.03702 0.00000 -0.03702 0.95091 D161 2.93222 -0.00015 0.07514 0.00000 0.07514 3.00736 D162 1.07885 -0.00193 0.02635 0.00000 0.02634 1.10519 D163 -3.08256 0.00005 0.02580 0.00000 0.02581 -3.05675 D164 -1.00784 -0.00259 0.01455 0.00000 0.01454 -0.99330 D165 -2.35297 -0.00481 -0.14234 0.00000 -0.14235 -2.49533 D166 -0.33691 0.00119 -0.08489 0.00000 -0.08490 -0.42181 D167 1.78389 -0.00114 -0.10654 0.00000 -0.10655 1.67734 D168 1.79429 -0.00313 -0.09452 0.00000 -0.09451 1.69978 D169 -2.47283 0.00288 -0.03707 0.00000 -0.03706 -2.50989 D170 -0.35204 0.00055 -0.05872 0.00000 -0.05870 -0.41074 D171 -0.21476 -0.00701 -0.17730 0.00000 -0.17731 -0.39207 D172 1.80130 -0.00101 -0.11985 0.00000 -0.11985 1.68145 D173 -2.36108 -0.00334 -0.14150 0.00000 -0.14150 -2.50258 D174 1.69923 0.00065 0.33928 0.00000 0.33930 2.03853 D175 -0.47513 0.00034 0.38456 0.00000 0.38455 -0.09058 D176 -2.57799 0.00080 0.39169 0.00000 0.39169 -2.18630 D177 3.02067 -0.01767 -0.31388 0.00000 -0.31389 2.70678 D178 -1.20016 -0.01814 -0.29442 0.00000 -0.29441 -1.49457 D179 0.90540 -0.00899 -0.27812 0.00000 -0.27812 0.62728 D180 -3.06590 -0.00536 -0.10813 0.00000 -0.10815 3.10914 D181 -0.10175 0.00571 0.11516 0.00000 0.11518 0.01342 D182 -1.08132 0.00007 0.01588 0.00000 0.01588 -1.06544 D183 1.02537 0.00015 0.01561 0.00000 0.01561 1.04098 D184 3.11336 0.00019 0.01475 0.00000 0.01475 3.12810 D185 -2.52938 0.00814 -0.04976 0.00000 -0.04975 -2.57913 D186 1.65262 -0.00478 -0.06658 0.00000 -0.06658 1.58604 D187 -0.43233 -0.00205 -0.06788 0.00000 -0.06788 -0.50021 D188 1.72064 0.00975 -0.03777 0.00000 -0.03777 1.68288 D189 -0.38055 -0.00318 -0.05458 0.00000 -0.05459 -0.43514 D190 -2.46549 -0.00045 -0.05589 0.00000 -0.05590 -2.52139 D191 -0.46420 0.00249 -0.05800 0.00000 -0.05800 -0.52220 D192 -2.56539 -0.01043 -0.07482 0.00000 -0.07483 -2.64021 D193 1.63285 -0.00770 -0.07613 0.00000 -0.07613 1.55672 D194 -0.74798 0.00532 0.07031 0.00000 0.07031 -0.67767 D195 -2.80487 0.00589 0.07568 0.00000 0.07567 -2.72919 D196 1.46532 0.00412 0.08966 0.00000 0.08966 1.55497 D197 2.23669 0.00892 0.21640 0.00000 0.21640 2.45309 D198 -0.85066 0.00258 0.13440 0.00000 0.13442 -0.71625 D199 -1.97298 0.00512 0.21235 0.00000 0.21234 -1.76064 D200 1.22286 -0.00121 0.13035 0.00000 0.13036 1.35322 D201 0.02354 0.00798 0.19569 0.00000 0.19568 0.21922 D202 -3.06381 0.00165 0.11369 0.00000 0.11369 -2.95012 D203 1.68258 0.00018 -0.08057 0.00000 -0.08056 1.60202 D204 -0.40499 -0.00037 -0.08946 0.00000 -0.08946 -0.49445 D205 -2.49070 0.00004 -0.07702 0.00000 -0.07702 -2.56772 D206 -0.37330 -0.00144 -0.08880 0.00000 -0.08880 -0.46209 D207 -2.46087 -0.00199 -0.09769 0.00000 -0.09770 -2.55857 D208 1.73661 -0.00157 -0.08526 0.00000 -0.08526 1.65135 D209 -2.48260 0.00046 -0.08341 0.00000 -0.08340 -2.56600 D210 1.71301 -0.00009 -0.09230 0.00000 -0.09231 1.62071 D211 -0.37269 0.00032 -0.07987 0.00000 -0.07986 -0.45256 D212 1.17130 0.00102 0.00105 0.00000 0.00108 1.17238 D213 -0.90479 0.00045 -0.01199 0.00000 -0.01198 -0.91677 D214 -2.94843 -0.00002 -0.00602 0.00000 -0.00601 -2.95444 D215 0.46445 0.00011 0.11507 0.00000 0.11507 0.57952 D216 2.59223 0.00046 0.12185 0.00000 0.12186 2.71409 D217 -1.65698 0.00212 0.12187 0.00000 0.12186 -1.53513 D218 -0.71388 0.00385 0.10761 0.00000 0.10761 -0.60627 D219 1.32109 -0.00007 0.10428 0.00000 0.10428 1.42538 D220 -2.94251 -0.00636 0.09240 0.00000 0.09240 -2.85011 D221 1.37472 0.00454 0.10851 0.00000 0.10851 1.48323 D222 -2.87349 0.00062 0.10518 0.00000 0.10519 -2.76831 D223 -0.85391 -0.00567 0.09330 0.00000 0.09331 -0.76060 D224 -2.79459 0.00488 0.10608 0.00000 0.10608 -2.68852 D225 -0.75962 0.00097 0.10275 0.00000 0.10275 -0.65687 D226 1.25996 -0.00532 0.09087 0.00000 0.09087 1.35083 D227 -2.88891 -0.00015 -0.06337 0.00000 -0.06339 -2.95230 D228 -0.77851 -0.00058 -0.04896 0.00000 -0.04894 -0.82745 D229 1.32189 -0.00005 -0.04689 0.00000 -0.04689 1.27500 D230 -0.95087 0.00223 -0.05904 0.00000 -0.05904 -1.00990 D231 1.11866 -0.00074 -0.04152 0.00000 -0.04150 1.07715 D232 -3.05865 -0.00455 -0.06710 0.00000 -0.06709 -3.12574 D233 -2.98601 0.00210 -0.05263 0.00000 -0.05263 -3.03864 D234 -0.91649 -0.00087 -0.03510 0.00000 -0.03510 -0.95159 D235 1.18939 -0.00468 -0.06069 0.00000 -0.06069 1.12870 D236 1.24719 0.00149 -0.04386 0.00000 -0.04386 1.20334 D237 -2.96647 -0.00148 -0.02633 0.00000 -0.02632 -2.99279 D238 -0.86059 -0.00529 -0.05192 0.00000 -0.05191 -0.91250 D239 1.19372 -0.00227 -0.09323 0.00000 -0.09322 1.10049 D240 -0.99331 -0.00892 -0.11518 0.00000 -0.11520 -1.10850 D241 -3.05601 -0.00699 -0.10724 0.00000 -0.10724 3.11993 D242 0.00610 0.00404 -0.01588 0.00000 -0.01590 -0.00980 D243 3.09275 0.01066 0.06648 0.00000 0.06650 -3.12393 Item Value Threshold Converged? Maximum Force 0.019707 0.000450 NO RMS Force 0.004333 0.000300 NO Maximum Displacement 2.508608 0.001800 NO RMS Displacement 0.510467 0.001200 NO Predicted change in Energy=-2.661047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:56:37 2014, MaxMem= 1048576000 cpu: 3.7 (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 -7.515902 -0.138109 0.950220 2 6 0 -5.978483 -0.009520 -0.856695 3 6 0 -6.700238 1.267608 -1.315701 4 6 0 -8.207952 1.068221 -1.108443 5 6 0 -8.476468 0.480642 0.248249 6 1 0 -6.520579 1.372853 -2.395227 7 1 0 -8.683152 2.055739 -1.184577 8 1 0 -9.455275 0.578927 0.704820 9 1 0 -6.348994 -0.847169 -1.460036 10 8 0 -6.230172 -0.296944 0.516378 11 8 0 -4.578209 0.022287 -1.062132 12 8 0 -6.305814 2.415159 -0.597768 13 1 0 -5.430323 2.680786 -0.946555 14 8 0 -8.649567 0.216593 -2.177524 15 1 0 -9.503153 -0.165034 -1.918855 16 6 0 -7.783196 -0.676995 2.332662 17 8 0 -7.073105 -1.728311 2.786571 18 8 0 -8.611588 -0.156965 3.045539 19 6 0 -6.427514 -2.681202 1.916193 20 1 0 -6.405846 -3.610346 2.488898 21 1 0 -7.007411 -2.837240 1.001863 22 1 0 -5.414554 -2.372216 1.661612 23 6 0 -2.408121 -0.483944 -0.205763 24 6 0 -0.957417 1.322387 -0.700560 25 6 0 -1.838492 2.107969 0.301260 26 6 0 -3.317903 1.871981 -0.021349 27 6 0 -3.681992 0.348384 0.012283 28 1 0 -1.871289 -0.552004 0.744647 29 1 0 -1.622105 3.178295 0.182901 30 1 0 -3.923478 2.402781 0.716911 31 1 0 -4.130233 0.089336 0.967880 32 1 0 -0.747394 1.924443 -1.588631 33 8 0 -1.583427 0.155078 -1.185892 34 8 0 0.264946 1.039113 -0.033654 35 8 0 -1.640057 1.695018 1.646240 36 1 0 -0.680582 1.691073 1.796679 37 8 0 -3.604703 2.446541 -1.300398 38 1 0 -3.646974 1.704039 -1.929926 39 6 0 -2.731988 -1.917715 -0.599591 40 8 0 -2.118104 -2.319509 -1.717200 41 8 0 -3.445432 -2.620910 0.084643 42 6 0 -2.371025 -3.684822 -2.097184 43 1 0 -1.800376 -3.840975 -3.012165 44 1 0 -2.037575 -4.367083 -1.311656 45 1 0 -3.438034 -3.837401 -2.276554 46 6 0 2.635722 0.998194 -0.450399 47 6 0 3.567586 -0.979378 0.455896 48 6 0 2.692813 -1.700482 -0.602091 49 6 0 1.265171 -1.139486 -0.577647 50 6 0 1.271368 0.407105 -0.838924 51 1 0 3.330614 0.809367 -1.278496 52 1 0 2.649735 -2.761618 -0.324174 53 1 0 0.680507 -1.630319 -1.360636 54 1 0 1.080770 0.611517 -1.894241 55 1 0 3.515150 -1.492066 1.419153 56 8 0 3.118248 0.346940 0.729891 57 8 0 4.891479 -0.951711 -0.021763 58 8 0 3.194576 -1.544415 -1.916932 59 1 0 4.067790 -1.975355 -1.931939 60 8 0 0.687695 -1.450754 0.681709 61 1 0 0.506970 -0.602915 1.120042 62 6 0 2.577054 2.507547 -0.272221 63 8 0 3.285280 2.939063 0.785106 64 8 0 1.987580 3.229630 -1.044904 65 6 0 3.296587 4.369424 0.973991 66 1 0 3.743490 4.863226 0.108106 67 1 0 2.279116 4.741369 1.113245 68 1 0 3.895122 4.537737 1.868494 69 6 0 7.179050 -1.714729 0.186811 70 6 0 7.522768 0.550401 -0.584514 71 6 0 6.784535 1.196692 0.606111 72 6 0 6.335079 0.140243 1.630930 73 6 0 5.936288 -1.164788 0.928876 74 1 0 7.710380 -2.386649 0.870299 75 1 0 5.900681 1.723757 0.221932 76 1 0 7.204739 -0.083633 2.259335 77 1 0 5.604069 -1.899286 1.671270 78 1 0 6.813605 0.318231 -1.387240 79 8 0 8.131279 -0.701422 -0.150382 80 8 0 8.511147 1.348847 -1.104400 81 1 0 8.883961 1.853585 -0.357103 82 8 0 7.680208 2.124951 1.209306 83 1 0 7.283323 2.399550 2.051802 84 8 0 5.351634 0.659553 2.505563 85 1 0 4.562187 0.891160 1.974214 86 6 0 6.820569 -2.547755 -1.066338 87 8 0 7.646720 -2.333586 -2.098522 88 8 0 5.906143 -3.338534 -1.109756 89 1 0 8.302249 -1.664534 -1.799109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1347217 0.0222508 0.0210505 Leave Link 202 at Sat Mar 29 12:56:37 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 7753.6719838858 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 12:56:37 2014, MaxMem= 1048576000 cpu: 0.7 (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= 696 707 718 720 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:56:43 2014, MaxMem= 1048576000 cpu: 40.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:56:43 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.001119 0.001115 -0.000971 Rot= 1.000000 0.000095 -0.000055 0.000059 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.042506 -0.045846 0.037302 Rot= 0.999986 0.004954 0.001536 0.001198 Ang= 0.61 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.40D-02 Max alpha theta= 15.017 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 12:56:50 2014, MaxMem= 1048576000 cpu: 58.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96898632052 DIIS: error= 2.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96898632052 IErMin= 1 ErrMin= 2.18D-04 ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-05 BMatP= 4.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.250 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=1.38D-03 OVMax= 1.15D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 E= -2856.96896809714 Delta-E= 0.000018223374 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96898632052 IErMin= 1 ErrMin= 2.18D-04 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-05 BMatP= 4.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: 0.510D+00 0.490D+00 Coeff-En: 0.657D+00 0.343D+00 Coeff: 0.510D+00 0.490D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.47D-06 MaxDP=1.15D-03 DE= 1.82D-05 OVMax= 8.90D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 8.00D-06 CP: 1.00D+00 8.97D-01 E= -2856.96900499088 Delta-E= -0.000036893736 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96900499088 IErMin= 3 ErrMin= 7.61D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-06 BMatP= 4.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01 0.252D+00 0.736D+00 Coeff: 0.122D-01 0.252D+00 0.736D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=3.26D-04 DE=-3.69D-05 OVMax= 2.48D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96904513686 Delta-E= -0.000040145986 Rises=F Damp=F DIIS: error= 8.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96904513686 IErMin= 1 ErrMin= 8.05D-05 ErrMax= 8.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-06 BMatP= 7.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=3.26D-04 DE=-4.01D-05 OVMax= 2.67D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.96905137550 Delta-E= -0.000006238641 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96905137550 IErMin= 2 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-07 BMatP= 7.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D+00 0.888D+00 Coeff: 0.112D+00 0.888D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.87D-04 DE=-6.24D-06 OVMax= 2.91D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.01D+00 E= -2856.96905062231 Delta-E= 0.000000753196 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96905137550 IErMin= 2 ErrMin= 1.57D-05 ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 6.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-03 0.616D+00 0.384D+00 Coeff: -0.438D-03 0.616D+00 0.384D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.43D-04 DE= 7.53D-07 OVMax= 2.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.33D-07 CP: 1.00D+00 1.01D+00 4.00D-01 E= -2856.96905186860 Delta-E= -0.000001246295 Rises=F Damp=F DIIS: error= 5.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96905186860 IErMin= 4 ErrMin= 5.35D-06 ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-08 BMatP= 6.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02 0.345D+00 0.239D+00 0.420D+00 Coeff: -0.483D-02 0.345D+00 0.239D+00 0.420D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=2.51D-05 DE=-1.25D-06 OVMax= 3.86D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.01D+00 4.08D-01 4.96D-01 E= -2856.96905190742 Delta-E= -0.000000038817 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96905190742 IErMin= 5 ErrMin= 6.18D-07 ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 4.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02 0.163D+00 0.115D+00 0.231D+00 0.494D+00 Coeff: -0.261D-02 0.163D+00 0.115D+00 0.231D+00 0.494D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=3.73D-06 DE=-3.88D-08 OVMax= 8.70D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.14D-08 CP: 1.00D+00 1.01D+00 4.10D-01 5.14D-01 7.57D-01 E= -2856.96905190842 Delta-E= -0.000000001002 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96905190842 IErMin= 6 ErrMin= 2.69D-07 ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-03 0.348D-01 0.253D-01 0.597D-01 0.272D+00 0.609D+00 Coeff: -0.666D-03 0.348D-01 0.253D-01 0.597D-01 0.272D+00 0.609D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.98D-06 DE=-1.00D-09 OVMax= 4.64D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.01D+00 4.10D-01 5.17D-01 8.09D-01 CP: 7.87D-01 E= -2856.96905190854 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96905190854 IErMin= 7 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-04 0.738D-03 0.988D-03 0.749D-02 0.105D+00 0.373D+00 Coeff-Com: 0.512D+00 Coeff: -0.755D-04 0.738D-03 0.988D-03 0.749D-02 0.105D+00 0.373D+00 Coeff: 0.512D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.47D-09 MaxDP=8.47D-07 DE=-1.13D-10 OVMax= 2.01D-06 SCF Done: E(RB3LYP) = -2856.96905191 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0086 KE= 2.832479281576D+03 PE=-2.219955857547D+04 EE= 8.756438258095D+03 Leave Link 502 at Sat Mar 29 13:00:44 2014, MaxMem= 1048576000 cpu: 1861.3 (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 13:00:45 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 13:00:45 2014, MaxMem= 1048576000 cpu: 0.2 (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 13:02:01 2014, MaxMem= 1048576000 cpu: 605.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.94958586D+00 3.31611729D-01-3.39423232D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170210 -0.000042605 0.000182572 2 6 -0.000262628 0.000254301 0.000581818 3 6 -0.000405077 0.000152903 -0.000039300 4 6 0.000726681 0.000780192 0.000526327 5 6 -0.000273467 -0.000294587 -0.000311602 6 1 0.000139111 -0.000034601 -0.000185754 7 1 -0.000034581 0.000092550 -0.000040617 8 1 -0.000076789 -0.000123961 -0.000037050 9 1 0.000019423 -0.000229667 -0.000061485 10 8 -0.000310361 -0.000454740 -0.000441456 11 8 0.000815867 -0.000247500 0.000594054 12 8 0.000151220 -0.000395564 -0.000207592 13 1 0.000135685 0.000198554 0.000162449 14 8 -0.000236486 -0.000459573 -0.000125284 15 1 0.000015523 0.000057029 -0.000012433 16 6 0.000783863 0.000873032 0.000170776 17 8 0.000216428 -0.000289959 -0.000576977 18 8 -0.000586158 -0.000171151 0.000202890 19 6 -0.000846379 -0.000025446 0.000577124 20 1 0.000101466 -0.000138499 -0.000012751 21 1 0.000216076 0.000097620 -0.000223924 22 1 0.000245425 0.000030001 -0.000148201 23 6 0.000551690 -0.000610286 -0.000686152 24 6 -0.000412737 -0.000140139 -0.000311185 25 6 0.000414244 0.000144645 0.000086915 26 6 -0.000431439 -0.001060620 0.000370364 27 6 -0.000249298 0.001045040 -0.000660193 28 1 -0.000072240 0.000024869 0.000206110 29 1 0.000432502 0.000040303 0.000183580 30 1 -0.000212533 0.000305560 -0.000140484 31 1 0.000188233 -0.000208752 0.000194904 32 1 0.000143063 0.000101408 -0.000175196 33 8 -0.000004900 0.000205663 0.000541892 34 8 0.000066990 -0.000601152 0.000646721 35 8 0.000451177 0.000033675 -0.000203660 36 1 -0.000174366 0.000343987 -0.000040295 37 8 -0.000091689 0.000059697 -0.000291344 38 1 -0.000401585 0.000222086 0.000000959 39 6 0.001585119 -0.000123526 0.000646171 40 8 -0.000339476 0.000260068 -0.000532576 41 8 -0.001133736 -0.000019314 -0.000046431 42 6 -0.000081440 -0.000324382 -0.000093849 43 1 0.000082328 0.000058289 -0.000123963 44 1 0.000029884 0.000015771 0.000144519 45 1 -0.000100027 -0.000031744 0.000013822 46 6 0.000968030 -0.000837066 0.000582033 47 6 0.000294778 0.000311399 0.000676779 48 6 -0.000708691 -0.000516924 -0.000620452 49 6 0.000549070 0.002019776 -0.001466063 50 6 0.000179376 -0.000430058 0.000028925 51 1 -0.000073610 -0.000235626 -0.000325872 52 1 0.000101883 -0.000165172 0.000056363 53 1 -0.000470930 0.000349229 -0.000055963 54 1 -0.000360905 0.000199480 -0.000262743 55 1 -0.000272873 0.000013716 0.000007171 56 8 -0.000506197 0.001095981 -0.000685719 57 8 -0.000069366 -0.000421660 -0.000280587 58 8 0.000335644 -0.000204395 0.000439091 59 1 -0.000069356 0.000141112 -0.000081766 60 8 0.000817252 -0.000431527 0.001817867 61 1 -0.001189758 -0.000625247 -0.000364779 62 6 -0.000685474 -0.000163569 0.000647238 63 8 0.000178127 0.000165411 -0.000141161 64 8 0.000034065 0.000254566 -0.000329063 65 6 0.000101712 -0.000038603 -0.000165817 66 1 0.000028706 0.000046611 -0.000088013 67 1 -0.000138136 -0.000012864 0.000034455 68 1 0.000072121 -0.000001631 0.000153891 69 6 -0.000272468 -0.000038886 -0.000053658 70 6 0.000151099 -0.000031067 0.000062318 71 6 0.000142954 0.000028892 0.000219190 72 6 -0.000214941 0.000295785 0.000365992 73 6 0.000015668 -0.000274775 -0.000299840 74 1 0.000174235 -0.000069765 0.000116255 75 1 -0.000089185 -0.000019794 -0.000110391 76 1 0.000137177 -0.000029694 0.000033355 77 1 -0.000162284 -0.000012929 0.000069269 78 1 -0.000059793 0.000049952 -0.000064435 79 8 -0.000039256 -0.000091096 -0.000057406 80 8 0.000024796 0.000133889 -0.000025005 81 1 0.000050215 0.000002357 -0.000025545 82 8 -0.000119504 -0.000105166 -0.000086677 83 1 0.000025706 -0.000022530 -0.000070528 84 8 0.000176771 0.000150134 -0.000115526 85 1 0.000023106 -0.000256851 -0.000056416 86 6 -0.000011684 0.000214990 0.000197371 87 8 0.000178104 -0.000004125 -0.000102294 88 8 -0.000292833 0.000031308 0.000174538 89 1 0.000101832 0.000166955 -0.000050599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019776 RMS 0.000400431 Leave Link 716 at Sat Mar 29 13:02:01 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 0.001671219 RMS 0.000260737 Search for a local minimum. Step number 50 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26074D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 33 35 38 39 40 34 41 44 47 50 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 ITU= 0 -1 1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00266 0.00329 0.00347 0.00402 Eigenvalues --- 0.00444 0.00511 0.00548 0.00614 0.00659 Eigenvalues --- 0.00715 0.00733 0.00957 0.01009 0.01110 Eigenvalues --- 0.01155 0.01262 0.01275 0.01299 0.01339 Eigenvalues --- 0.01376 0.01421 0.01466 0.01502 0.01528 Eigenvalues --- 0.01566 0.01609 0.01641 0.01691 0.01874 Eigenvalues --- 0.01992 0.02102 0.02162 0.02210 0.02301 Eigenvalues --- 0.02397 0.02452 0.02827 0.02920 0.03128 Eigenvalues --- 0.03349 0.03508 0.03728 0.03760 0.03792 Eigenvalues --- 0.03982 0.04329 0.04389 0.04510 0.04550 Eigenvalues --- 0.04602 0.04681 0.04744 0.04781 0.04833 Eigenvalues --- 0.04886 0.04920 0.04947 0.05031 0.05043 Eigenvalues --- 0.05077 0.05162 0.05298 0.05346 0.05396 Eigenvalues --- 0.05515 0.05543 0.05685 0.05724 0.05893 Eigenvalues --- 0.05944 0.05999 0.06066 0.06179 0.06252 Eigenvalues --- 0.06494 0.06538 0.06667 0.06745 0.06788 Eigenvalues --- 0.06909 0.06969 0.07016 0.07093 0.07154 Eigenvalues --- 0.07224 0.07370 0.07468 0.07688 0.08052 Eigenvalues --- 0.08494 0.08637 0.08787 0.09135 0.09329 Eigenvalues --- 0.09649 0.09782 0.10040 0.10232 0.10240 Eigenvalues --- 0.10438 0.10688 0.10690 0.10750 0.11526 Eigenvalues --- 0.11572 0.11812 0.12257 0.12670 0.13143 Eigenvalues --- 0.13489 0.14179 0.15150 0.15690 0.15827 Eigenvalues --- 0.15857 0.15947 0.15984 0.15994 0.15998 Eigenvalues --- 0.16000 0.16002 0.16007 0.16018 0.16037 Eigenvalues --- 0.16040 0.16066 0.16096 0.16149 0.16225 Eigenvalues --- 0.16254 0.16385 0.16586 0.16804 0.17008 Eigenvalues --- 0.17307 0.17557 0.17736 0.18518 0.19122 Eigenvalues --- 0.19316 0.19419 0.19820 0.19955 0.20127 Eigenvalues --- 0.20436 0.20683 0.21029 0.21802 0.22115 Eigenvalues --- 0.22985 0.23577 0.23769 0.24275 0.24299 Eigenvalues --- 0.24948 0.25004 0.25008 0.25084 0.25094 Eigenvalues --- 0.25138 0.25367 0.25451 0.26013 0.26158 Eigenvalues --- 0.26391 0.26779 0.27050 0.27269 0.27366 Eigenvalues --- 0.27603 0.27702 0.27854 0.28023 0.28311 Eigenvalues --- 0.28508 0.29176 0.29728 0.29904 0.30361 Eigenvalues --- 0.30421 0.30461 0.30489 0.30592 0.30606 Eigenvalues --- 0.30648 0.30666 0.30736 0.30805 0.30809 Eigenvalues --- 0.30876 0.30933 0.30949 0.31097 0.31156 Eigenvalues --- 0.31222 0.31276 0.31549 0.31659 0.31667 Eigenvalues --- 0.31780 0.31791 0.31897 0.31934 0.31938 Eigenvalues --- 0.31948 0.32049 0.32279 0.33046 0.33144 Eigenvalues --- 0.33544 0.34493 0.34931 0.37323 0.37832 Eigenvalues --- 0.38670 0.39175 0.39234 0.40272 0.40443 Eigenvalues --- 0.40729 0.40921 0.41072 0.41168 0.41508 Eigenvalues --- 0.41917 0.42479 0.42637 0.42863 0.43013 Eigenvalues --- 0.43383 0.43802 0.43917 0.44461 0.44921 Eigenvalues --- 0.45858 0.46799 0.47223 0.49544 0.50119 Eigenvalues --- 0.51794 0.51937 0.52542 0.52919 0.53128 Eigenvalues --- 0.53353 0.53442 0.53484 0.53583 0.53904 Eigenvalues --- 0.54128 0.54388 0.54491 0.54813 0.59142 Eigenvalues --- 0.60627 0.77364 0.88843 0.89857 0.90142 Eigenvalues --- 0.90800 RFO step: Lambda=-8.63969122D-04 EMin= 4.40638678D-05 Quartic linear search produced a step of -0.01552. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.04168620 RMS(Int)= 0.00190352 Iteration 2 RMS(Cart)= 0.00242419 RMS(Int)= 0.00002263 Iteration 3 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 ITry= 1 IFail=0 DXMaxC= 2.85D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53414 0.00019 0.00000 -0.00014 -0.00014 2.53400 R2 2.58178 -0.00008 0.00000 0.00021 0.00021 2.58199 R3 2.84903 -0.00017 0.00000 0.00058 0.00058 2.84962 R4 2.90470 -0.00007 0.00000 -0.00110 -0.00111 2.90359 R5 2.07264 0.00020 0.00000 -0.00026 -0.00026 2.07238 R6 2.69330 -0.00036 0.00000 0.00012 0.00012 2.69342 R7 2.67514 0.00011 0.00000 -0.00101 -0.00101 2.67413 R8 2.90054 -0.00031 0.00000 0.00022 0.00023 2.90076 R9 2.07761 0.00020 0.00000 -0.00021 -0.00020 2.07740 R10 2.66436 -0.00010 0.00000 -0.00001 -0.00001 2.66435 R11 2.83960 0.00000 0.00001 -0.00010 -0.00009 2.83951 R12 2.07595 0.00010 0.00000 -0.00014 -0.00014 2.07582 R13 2.71439 0.00041 -0.00001 -0.00089 -0.00090 2.71349 R14 2.04944 0.00004 0.00000 -0.00011 -0.00011 2.04933 R15 2.71484 -0.00076 -0.00001 -0.00157 -0.00158 2.71326 R16 1.85029 0.00012 0.00000 -0.00014 -0.00014 1.85015 R17 1.83329 -0.00004 0.00000 -0.00005 -0.00005 1.83324 R18 2.54625 0.00009 0.00000 -0.00083 -0.00083 2.54542 R19 2.28716 0.00045 0.00000 -0.00044 -0.00044 2.28672 R20 2.72694 -0.00021 0.00000 0.00026 0.00027 2.72720 R21 2.06298 0.00011 0.00000 -0.00038 -0.00038 2.06260 R22 2.06718 0.00006 0.00000 -0.00003 -0.00002 2.06716 R23 2.05830 0.00027 0.00000 -0.00056 -0.00056 2.05774 R24 2.90494 0.00014 -0.00001 -0.00034 -0.00034 2.90459 R25 2.06673 0.00014 0.00000 -0.00037 -0.00037 2.06636 R26 2.70510 -0.00044 0.00001 0.00152 0.00153 2.70663 R27 2.87567 0.00014 0.00001 0.00025 0.00025 2.87592 R28 2.92577 -0.00030 0.00000 -0.00055 -0.00056 2.92521 R29 2.06599 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0.00002 -0.00002 0.00381 0.00379 -0.82367 D229 1.27500 0.00004 -0.00002 0.00372 0.00370 1.27870 D230 -1.00990 0.00001 -0.00002 0.00603 0.00601 -1.00389 D231 1.07715 -0.00005 -0.00002 0.00520 0.00518 1.08234 D232 -3.12574 0.00004 -0.00003 0.00417 0.00414 -3.12160 D233 -3.03864 0.00004 -0.00002 0.00653 0.00651 -3.03213 D234 -0.95159 -0.00001 -0.00001 0.00570 0.00569 -0.94590 D235 1.12870 0.00008 -0.00002 0.00467 0.00465 1.13335 D236 1.20334 -0.00001 -0.00002 0.00647 0.00645 1.20978 D237 -2.99279 -0.00006 -0.00001 0.00563 0.00562 -2.98717 D238 -0.91250 0.00003 -0.00002 0.00460 0.00458 -0.90792 D239 1.10049 0.00010 -0.00004 -0.00045 -0.00048 1.10001 D240 -1.10850 0.00018 -0.00004 -0.00002 -0.00006 -1.10857 D241 3.11993 0.00011 -0.00004 -0.00036 -0.00040 3.11953 D242 -0.00980 -0.00004 -0.00001 0.00224 0.00224 -0.00756 D243 -3.12393 -0.00010 0.00003 0.00036 0.00038 -3.12355 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.284735 0.001800 NO RMS Displacement 0.042202 0.001200 NO Predicted change in Energy=-3.667908D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:02:01 2014, MaxMem= 1048576000 cpu: 4.8 (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 -7.529124 -0.124711 0.934797 2 6 0 -5.983717 0.004574 -0.864860 3 6 0 -6.695892 1.287863 -1.319665 4 6 0 -8.205745 1.095073 -1.121026 5 6 0 -8.483011 0.503166 0.231964 6 1 0 -6.510797 1.398796 -2.397592 7 1 0 -8.674871 2.085618 -1.194425 8 1 0 -9.463037 0.604957 0.684999 9 1 0 -6.356662 -0.828121 -1.473285 10 8 0 -6.241945 -0.286970 0.506194 11 8 0 -4.582973 0.032218 -1.063908 12 8 0 -6.298954 2.428698 -0.592481 13 1 0 -5.415860 2.685594 -0.928190 14 8 0 -8.646244 0.251376 -2.196195 15 1 0 -9.502917 -0.127389 -1.943700 16 6 0 -7.804822 -0.666936 2.314616 17 8 0 -7.094686 -1.715837 2.772718 18 8 0 -8.636308 -0.147234 3.023728 19 6 0 -6.447812 -2.670893 1.905438 20 1 0 -6.422511 -3.596586 2.483175 21 1 0 -7.030187 -2.833500 0.993846 22 1 0 -5.436597 -2.360729 1.646660 23 6 0 -2.422168 -0.508620 -0.205566 24 6 0 -0.953381 1.299366 -0.648219 25 6 0 -1.836483 2.065461 0.366372 26 6 0 -3.313959 1.849709 0.021858 27 6 0 -3.691368 0.327964 0.021949 28 1 0 -1.894644 -0.602109 0.747667 29 1 0 -1.610831 3.136244 0.277790 30 1 0 -3.923450 2.372054 0.762338 31 1 0 -4.148053 0.053819 0.969162 32 1 0 -0.735907 1.921402 -1.520031 33 8 0 -1.583405 0.146649 -1.163970 34 8 0 0.266234 0.993830 0.015651 35 8 0 -1.654665 1.616682 1.702573 36 1 0 -0.701348 1.643884 1.882183 37 8 0 -3.580342 2.451361 -1.248512 38 1 0 -3.597848 1.724918 -1.897660 39 6 0 -2.751710 -1.931371 -0.633679 40 8 0 -2.127405 -2.312597 -1.751893 41 8 0 -3.470464 -2.646051 0.032529 42 6 0 -2.378773 -3.669765 -2.160969 43 1 0 -1.796648 -3.810465 -3.071025 44 1 0 -2.057505 -4.367767 -1.384461 45 1 0 -3.443664 -3.815611 -2.357357 46 6 0 2.632728 0.982015 -0.437683 47 6 0 3.588205 -0.979042 0.481984 48 6 0 2.711866 -1.719273 -0.558893 49 6 0 1.279296 -1.173692 -0.538530 50 6 0 1.271268 0.373914 -0.804682 51 1 0 3.318636 0.795622 -1.273927 52 1 0 2.680770 -2.777171 -0.267644 53 1 0 0.707263 -1.672364 -1.327233 54 1 0 1.062155 0.573713 -1.856611 55 1 0 3.544583 -1.478894 1.452152 56 8 0 3.139567 0.348596 0.740501 57 8 0 4.909676 -0.955533 -0.006956 58 8 0 3.202107 -1.575347 -1.880477 59 1 0 4.079378 -1.997677 -1.895517 60 8 0 0.713773 -1.476718 0.725827 61 1 0 0.356295 -0.640186 1.068315 62 6 0 2.557842 2.492183 -0.270967 63 8 0 3.303608 2.944096 0.751164 64 8 0 1.925087 3.199184 -1.023536 65 6 0 3.303339 4.376274 0.925724 66 1 0 3.705881 4.867058 0.036791 67 1 0 2.288001 4.736435 1.104994 68 1 0 3.937377 4.561671 1.791726 69 6 0 7.205213 -1.695546 0.197946 70 6 0 7.513443 0.559208 -0.616957 71 6 0 6.782498 1.217571 0.571439 72 6 0 6.356166 0.173048 1.618061 73 6 0 5.962224 -1.145716 0.939703 74 1 0 7.750679 -2.346602 0.890197 75 1 0 5.889070 1.729631 0.189816 76 1 0 7.235630 -0.033036 2.238670 77 1 0 5.642017 -1.871919 1.695235 78 1 0 6.797737 0.304603 -1.406704 79 8 0 8.141762 -0.677588 -0.168613 80 8 0 8.486342 1.359868 -1.162116 81 1 0 8.862120 1.880814 -0.427429 82 8 0 7.675706 2.164450 1.149504 83 1 0 7.287053 2.445232 1.993783 84 8 0 5.379285 0.696415 2.497718 85 1 0 4.581085 0.912879 1.972882 86 6 0 6.846811 -2.558544 -1.034832 87 8 0 7.659191 -2.351487 -2.079460 88 8 0 5.943583 -3.362562 -1.053878 89 1 0 8.307929 -1.668086 -1.798258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1349547 0.0222012 0.0209963 Leave Link 202 at Sat Mar 29 13:02:01 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7750.3544850148 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 13:02:01 2014, MaxMem= 1048576000 cpu: 0.7 (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= 697 710 718 720 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:02:07 2014, MaxMem= 1048576000 cpu: 40.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:02:07 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000977 -0.003140 0.003620 Rot= 1.000000 0.000322 0.000123 -0.000001 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= -2856.86142967866 Leave Link 401 at Sat Mar 29 13:02:17 2014, MaxMem= 1048576000 cpu: 78.7 (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= -2856.95586424952 DIIS: error= 2.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95586424952 IErMin= 1 ErrMin= 2.22D-03 ErrMax= 2.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-03 BMatP= 7.74D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.352 Goal= None Shift= 0.000 GapD= 1.352 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.93D-04 MaxDP=3.30D-02 OVMax= 2.13D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.93D-04 CP: 1.00D+00 E= -2856.96892885796 Delta-E= -0.013064608438 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96892885796 IErMin= 2 ErrMin= 3.76D-04 ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 7.74D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: -0.176D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.176D-01 0.102D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.10D-05 MaxDP=6.14D-03 DE=-1.31D-02 OVMax= 4.18D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.03D-05 CP: 1.00D+00 1.04D+00 E= -2856.96881993834 Delta-E= 0.000108919619 Rises=F Damp=F DIIS: error= 5.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96892885796 IErMin= 2 ErrMin= 3.76D-04 ErrMax= 5.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 2.71D-04 IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 Coeff-Com: -0.443D-01 0.623D+00 0.421D+00 Coeff-En: 0.000D+00 0.586D+00 0.414D+00 Coeff: -0.129D-01 0.597D+00 0.416D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=3.61D-03 DE= 1.09D-04 OVMax= 3.07D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 1.07D+00 4.99D-01 E= -2856.96920929262 Delta-E= -0.000389354283 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96920929262 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.231D-01 0.261D+00 0.241D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.231D-01 0.261D+00 0.241D+00 0.522D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.47D-06 MaxDP=7.90D-04 DE=-3.89D-04 OVMax= 1.21D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96926965954 Delta-E= -0.000060366918 Rises=F Damp=F DIIS: error= 8.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96926965954 IErMin= 1 ErrMin= 8.17D-05 ErrMax= 8.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.47D-06 MaxDP=7.90D-04 DE=-6.04D-05 OVMax= 1.29D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.96926275387 Delta-E= 0.000006905666 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96926965954 IErMin= 1 ErrMin= 8.17D-05 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 1.17D-05 IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 Coeff-Com: 0.601D+00 0.399D+00 Coeff-En: 0.640D+00 0.360D+00 Coeff: 0.623D+00 0.377D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=7.25D-04 DE= 6.91D-06 OVMax= 1.12D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.26D-06 CP: 1.00D+00 9.47D-01 E= -2856.96927875672 Delta-E= -0.000016002845 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96927875672 IErMin= 3 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-01 0.197D+00 0.765D+00 Coeff: 0.376D-01 0.197D+00 0.765D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.82D-04 DE=-1.60D-05 OVMax= 2.76D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 9.65D-01 8.16D-01 E= -2856.96927960788 Delta-E= -0.000000851167 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96927960788 IErMin= 4 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-02 0.103D+00 0.475D+00 0.427D+00 Coeff: -0.513D-02 0.103D+00 0.475D+00 0.427D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.07D-07 MaxDP=8.55D-05 DE=-8.51D-07 OVMax= 5.57D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 9.66D-01 8.26D-01 4.44D-01 E= -2856.96927982161 Delta-E= -0.000000213722 Rises=F Damp=F DIIS: error= 8.52D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96927982161 IErMin= 5 ErrMin= 8.52D-07 ErrMax= 8.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.505D-01 0.234D+00 0.222D+00 0.496D+00 Coeff: -0.317D-02 0.505D-01 0.234D+00 0.222D+00 0.496D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=6.93D-06 DE=-2.14D-07 OVMax= 1.61D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.38D-08 CP: 1.00D+00 9.66D-01 8.25D-01 4.46D-01 7.57D-01 E= -2856.96927982338 Delta-E= -0.000000001772 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96927982338 IErMin= 6 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.959D-03 0.128D-01 0.598D-01 0.603D-01 0.281D+00 0.587D+00 Coeff: -0.959D-03 0.128D-01 0.598D-01 0.603D-01 0.281D+00 0.587D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=3.19D-06 DE=-1.77D-09 OVMax= 8.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 9.66D-01 8.26D-01 4.48D-01 8.14D-01 CP: 7.58D-01 E= -2856.96927982353 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96927982353 IErMin= 7 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-11 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-03 0.161D-02 0.759D-02 0.972D-02 0.119D+00 0.393D+00 Coeff-Com: 0.469D+00 Coeff: -0.212D-03 0.161D-02 0.759D-02 0.972D-02 0.119D+00 0.393D+00 Coeff: 0.469D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.16D-06 DE=-1.55D-10 OVMax= 2.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.83D-09 CP: 1.00D+00 9.66D-01 8.26D-01 4.49D-01 8.27D-01 CP: 7.92D-01 5.86D-01 E= -2856.96927982390 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96927982390 IErMin= 8 ErrMin= 6.32D-08 ErrMax= 6.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-12 BMatP= 8.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-04-0.118D-02-0.543D-02-0.434D-02 0.210D-01 0.124D+00 Coeff-Com: 0.246D+00 0.620D+00 Coeff: 0.325D-04-0.118D-02-0.543D-02-0.434D-02 0.210D-01 0.124D+00 Coeff: 0.246D+00 0.620D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.20D-09 MaxDP=3.80D-07 DE=-3.73D-10 OVMax= 5.85D-07 SCF Done: E(RB3LYP) = -2856.96927982 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832495077559D+03 PE=-2.219288965559D+04 EE= 8.753070813188D+03 Leave Link 502 at Sat Mar 29 13:07:31 2014, MaxMem= 1048576000 cpu: 2504.0 (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 13:07:32 2014, MaxMem= 1048576000 cpu: 6.2 (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 13:07:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:08:47 2014, MaxMem= 1048576000 cpu: 597.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.80769451D+00 4.24391565D-01-3.94195204D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110297 -0.000049033 0.000414692 2 6 -0.000479101 0.000278330 0.000813464 3 6 -0.000607015 0.000196042 -0.000177416 4 6 0.001049899 0.001112615 0.000712797 5 6 -0.000408490 -0.000475015 -0.000428270 6 1 0.000220641 -0.000017410 -0.000254339 7 1 -0.000132890 0.000124950 -0.000056309 8 1 -0.000120222 -0.000166260 -0.000021187 9 1 -0.000012350 -0.000330183 -0.000074313 10 8 -0.000701697 -0.000682515 -0.000582001 11 8 0.001356279 -0.000392154 0.000704530 12 8 0.000305674 -0.000536194 -0.000308114 13 1 0.000214806 0.000305754 0.000255860 14 8 -0.000304438 -0.000572802 -0.000171201 15 1 -0.000016483 0.000047040 -0.000025309 16 6 0.001175030 0.001486290 0.000010592 17 8 0.000467542 -0.000695637 -0.000679404 18 8 -0.001032833 -0.000110886 0.000350289 19 6 -0.001230895 -0.000073295 0.000756490 20 1 0.000185132 -0.000269256 -0.000021293 21 1 0.000303929 0.000124162 -0.000299344 22 1 0.000409953 0.000011778 -0.000206620 23 6 0.000561601 -0.000410226 -0.001274706 24 6 -0.000145655 0.000534056 -0.000575481 25 6 0.000887373 0.000079596 0.000229334 26 6 -0.000550352 -0.001618130 0.000576292 27 6 -0.000077529 0.001759364 -0.000873052 28 1 -0.000295103 -0.000005979 0.000564456 29 1 0.000487127 0.000225250 0.000146116 30 1 -0.000446257 0.000383798 -0.000087695 31 1 0.000418959 -0.000207761 0.000242946 32 1 0.000127979 0.000164153 -0.000278591 33 8 -0.000076041 -0.000134572 0.000829060 34 8 -0.001236953 -0.001295624 0.000065829 35 8 -0.000247047 -0.000208513 -0.000336192 36 1 0.000465567 0.000327824 -0.000154895 37 8 -0.000111053 -0.000047908 -0.000478823 38 1 -0.000587173 0.000420378 0.000064580 39 6 0.002354973 -0.000368565 0.001113850 40 8 -0.000452867 0.000328503 -0.000843506 41 8 -0.001726181 0.000047463 -0.000067459 42 6 -0.000163746 -0.000460047 -0.000229283 43 1 0.000138052 0.000106070 -0.000196149 44 1 0.000047525 0.000006840 0.000247779 45 1 -0.000136526 -0.000050519 0.000015897 46 6 0.001156200 -0.000961795 0.000707853 47 6 0.000598567 0.000546818 0.000727751 48 6 -0.001209425 -0.000955502 -0.001122972 49 6 0.000933885 0.003132824 -0.001269189 50 6 0.000302298 -0.000688353 0.000629168 51 1 0.000012124 -0.000360494 -0.000485492 52 1 0.000151119 -0.000291517 0.000030677 53 1 -0.000866152 0.000450326 -0.000174731 54 1 -0.000522290 0.000274069 -0.000439688 55 1 -0.000256925 -0.000004106 0.000112961 56 8 -0.000612033 0.001563364 -0.000581173 57 8 -0.000140037 -0.000695587 -0.000269082 58 8 0.000343251 -0.000326548 0.000808959 59 1 -0.000106830 0.000230424 -0.000103964 60 8 0.000899385 -0.001574508 0.001428454 61 1 -0.000296090 0.000169327 0.000183710 62 6 -0.000747383 -0.000198799 0.000921065 63 8 0.000228994 0.000170344 -0.000175898 64 8 0.000105260 0.000317269 -0.000451936 65 6 0.000118888 -0.000076774 -0.000240600 66 1 0.000055140 0.000072944 -0.000150333 67 1 -0.000216438 -0.000035087 0.000072787 68 1 0.000127466 0.000004505 0.000248903 69 6 -0.000354942 -0.000125790 -0.000135845 70 6 0.000244982 0.000042531 0.000132363 71 6 0.000180121 0.000010745 0.000294623 72 6 -0.000285395 0.000388605 0.000563652 73 6 0.000152501 -0.000274723 -0.000431030 74 1 0.000200150 -0.000106439 0.000227177 75 1 -0.000160115 0.000002263 -0.000178196 76 1 0.000211811 -0.000035632 0.000072196 77 1 -0.000238610 -0.000060831 0.000131162 78 1 -0.000122193 0.000094879 -0.000125130 79 8 -0.000039647 -0.000153266 0.000028116 80 8 0.000079614 0.000228702 -0.000010319 81 1 0.000060305 -0.000018271 -0.000088813 82 8 -0.000142272 -0.000149313 -0.000138286 83 1 0.000034586 -0.000006152 -0.000057217 84 8 0.000114132 0.000184267 -0.000231984 85 1 0.000121419 -0.000253115 -0.000062148 86 6 0.000016169 0.000655801 0.000203830 87 8 0.000247013 -0.000111852 -0.000182774 88 8 -0.000508218 -0.000177570 0.000269888 89 1 0.000140173 0.000210241 -0.000102395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132824 RMS 0.000566591 Leave Link 716 at Sat Mar 29 13:08:47 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 0.001699092 RMS 0.000373628 Search for a local minimum. Step number 51 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37363D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 42 41 45 44 48 47 50 51 DE= -2.28D-04 DEPred=-3.67D-04 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 8.4090D-02 1.1952D+00 Trust test= 6.21D-01 RLast= 3.98D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 ITU= 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00036 0.00259 0.00310 0.00336 0.00383 Eigenvalues --- 0.00456 0.00519 0.00538 0.00583 0.00620 Eigenvalues --- 0.00700 0.00734 0.00796 0.01009 0.01100 Eigenvalues --- 0.01149 0.01254 0.01275 0.01303 0.01323 Eigenvalues --- 0.01372 0.01384 0.01445 0.01466 0.01514 Eigenvalues --- 0.01538 0.01576 0.01636 0.01685 0.01777 Eigenvalues --- 0.01875 0.02089 0.02158 0.02207 0.02240 Eigenvalues --- 0.02361 0.02457 0.02521 0.02883 0.03016 Eigenvalues --- 0.03202 0.03374 0.03711 0.03757 0.03795 Eigenvalues --- 0.03922 0.04333 0.04370 0.04495 0.04575 Eigenvalues --- 0.04623 0.04661 0.04695 0.04743 0.04788 Eigenvalues --- 0.04855 0.04880 0.04934 0.04996 0.05055 Eigenvalues --- 0.05085 0.05150 0.05157 0.05328 0.05403 Eigenvalues --- 0.05453 0.05557 0.05613 0.05693 0.05790 Eigenvalues --- 0.05932 0.06009 0.06038 0.06248 0.06265 Eigenvalues --- 0.06487 0.06551 0.06644 0.06702 0.06789 Eigenvalues --- 0.06938 0.06958 0.06984 0.07061 0.07152 Eigenvalues --- 0.07220 0.07382 0.07486 0.07625 0.07965 Eigenvalues --- 0.08340 0.08632 0.08767 0.09130 0.09201 Eigenvalues --- 0.09635 0.09790 0.10041 0.10232 0.10235 Eigenvalues --- 0.10255 0.10686 0.10689 0.10752 0.11246 Eigenvalues --- 0.11550 0.11618 0.12269 0.12730 0.13168 Eigenvalues --- 0.13355 0.14116 0.14889 0.15445 0.15710 Eigenvalues --- 0.15888 0.15946 0.15982 0.15984 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16019 Eigenvalues --- 0.16039 0.16075 0.16081 0.16119 0.16173 Eigenvalues --- 0.16252 0.16474 0.16592 0.16904 0.16971 Eigenvalues --- 0.17148 0.17322 0.17674 0.18253 0.18920 Eigenvalues --- 0.19117 0.19448 0.19510 0.19861 0.20316 Eigenvalues --- 0.20394 0.20721 0.21029 0.21670 0.21939 Eigenvalues --- 0.22680 0.23441 0.23726 0.24176 0.24302 Eigenvalues --- 0.24847 0.25003 0.25008 0.25054 0.25067 Eigenvalues --- 0.25137 0.25199 0.25428 0.25967 0.26176 Eigenvalues --- 0.26391 0.26661 0.26821 0.27125 0.27392 Eigenvalues --- 0.27522 0.27648 0.27835 0.28035 0.28236 Eigenvalues --- 0.28405 0.28734 0.29129 0.29999 0.30363 Eigenvalues --- 0.30402 0.30456 0.30497 0.30579 0.30621 Eigenvalues --- 0.30636 0.30669 0.30761 0.30764 0.30813 Eigenvalues --- 0.30822 0.30876 0.30944 0.31059 0.31113 Eigenvalues --- 0.31164 0.31235 0.31544 0.31623 0.31668 Eigenvalues --- 0.31791 0.31824 0.31879 0.31920 0.31936 Eigenvalues --- 0.31940 0.31951 0.32108 0.32965 0.33083 Eigenvalues --- 0.33541 0.34160 0.34598 0.36658 0.37473 Eigenvalues --- 0.38484 0.38972 0.39170 0.40148 0.40371 Eigenvalues --- 0.40729 0.40872 0.41064 0.41159 0.41498 Eigenvalues --- 0.41747 0.42262 0.42459 0.42621 0.42945 Eigenvalues --- 0.43204 0.43511 0.43914 0.44196 0.44549 Eigenvalues --- 0.44997 0.46666 0.47223 0.49046 0.49998 Eigenvalues --- 0.51412 0.51819 0.52218 0.52776 0.52942 Eigenvalues --- 0.53306 0.53427 0.53451 0.53471 0.53846 Eigenvalues --- 0.53984 0.54127 0.54453 0.54750 0.57087 Eigenvalues --- 0.60931 0.73892 0.87883 0.89800 0.90126 Eigenvalues --- 0.90258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 RFO step: Lambda=-2.08572065D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.28D-04 SmlDif= 1.00D-05 RMS Error= 0.2451214879D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.87143 0.12857 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.16430465 RMS(Int)= 0.00593275 Iteration 2 RMS(Cart)= 0.01039429 RMS(Int)= 0.00019286 Iteration 3 RMS(Cart)= 0.00020602 RMS(Int)= 0.00002827 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002827 ITry= 1 IFail=0 DXMaxC= 6.72D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53400 0.00027 0.00000 0.00111 0.00112 2.53511 R2 2.58199 -0.00009 -0.00001 -0.00072 -0.00073 2.58126 R3 2.84962 -0.00031 -0.00002 -0.00260 -0.00262 2.84700 R4 2.90359 -0.00002 0.00003 0.00213 0.00216 2.90575 R5 2.07238 0.00030 0.00001 -0.00080 -0.00079 2.07158 R6 2.69342 -0.00036 0.00000 -0.00028 -0.00029 2.69313 R7 2.67413 0.00060 0.00003 -0.00197 -0.00194 2.67219 R8 2.90076 -0.00031 -0.00001 -0.00220 -0.00221 2.89855 R9 2.07740 0.00028 0.00001 -0.00100 -0.00100 2.07641 R10 2.66435 -0.00007 0.00000 0.00008 0.00008 2.66444 R11 2.83951 0.00011 0.00000 0.00098 0.00099 2.84049 R12 2.07582 0.00017 0.00000 -0.00049 -0.00048 2.07533 R13 2.71349 0.00055 0.00003 0.00256 0.00258 2.71607 R14 2.04933 0.00008 0.00000 -0.00025 -0.00025 2.04908 R15 2.71326 -0.00086 0.00004 -0.00577 -0.00573 2.70753 R16 1.85015 0.00019 0.00000 -0.00036 -0.00036 1.84979 R17 1.83324 -0.00001 0.00000 -0.00002 -0.00002 1.83322 R18 2.54542 0.00063 0.00002 0.00230 0.00232 2.54774 R19 2.28672 0.00087 0.00001 0.00008 0.00009 2.28681 R20 2.72720 -0.00014 -0.00001 0.00090 0.00089 2.72809 R21 2.06260 0.00022 0.00001 0.00051 0.00052 2.06312 R22 2.06716 0.00007 0.00000 -0.00207 -0.00206 2.06509 R23 2.05774 0.00043 0.00002 0.00084 0.00085 2.05859 R24 2.90459 -0.00002 0.00001 0.00000 -0.00001 2.90458 R25 2.06636 0.00035 0.00001 0.00341 0.00342 2.06977 R26 2.70663 -0.00053 -0.00004 0.00142 0.00137 2.70800 R27 2.87592 0.00034 -0.00001 0.00490 0.00489 2.88081 R28 2.92521 -0.00048 0.00002 -0.00116 -0.00113 2.92408 R29 2.06515 0.00034 0.00002 -0.00230 -0.00227 2.06288 R30 2.66691 0.00004 -0.00003 0.00101 0.00098 2.66789 R31 2.68683 -0.00071 -0.00004 0.00467 0.00463 2.69146 R32 2.89577 0.00097 0.00000 0.00440 0.00442 2.90019 R33 2.07469 0.00031 0.00003 0.00096 0.00099 2.07568 R34 2.68573 -0.00047 -0.00002 -0.00131 -0.00133 2.68440 R35 2.96280 -0.00061 -0.00005 -0.00678 -0.00683 2.95597 R36 2.06373 0.00037 0.00002 -0.00045 -0.00043 2.06330 R37 2.70356 0.00065 0.00003 0.00269 0.00272 2.70628 R38 2.05358 0.00009 0.00001 0.00080 0.00081 2.05438 R39 2.71709 -0.00082 -0.00012 0.01030 0.01019 2.72728 R40 1.83392 0.00044 0.00004 0.00394 0.00398 1.83791 R41 1.84131 -0.00035 0.00000 -0.00211 -0.00211 1.83920 R42 2.52510 0.00061 0.00004 0.00039 0.00043 2.52552 R43 2.29211 0.00096 0.00001 0.00025 0.00026 2.29238 R44 2.72044 0.00044 0.00000 0.00221 0.00221 2.72265 R45 2.05873 0.00023 0.00001 -0.00030 -0.00029 2.05845 R46 2.06438 0.00018 0.00001 -0.00007 -0.00006 2.06432 R47 2.06477 0.00014 0.00000 -0.00026 -0.00026 2.06451 R48 2.90185 0.00019 0.00006 0.00366 0.00375 2.90560 R49 2.07398 0.00044 -0.00001 0.00279 0.00278 2.07676 R50 2.70318 -0.00094 0.00007 -0.00954 -0.00942 2.69376 R51 2.87463 0.00030 -0.00001 0.00136 0.00135 2.87598 R52 2.92715 0.00074 0.00009 0.00362 0.00366 2.93081 R53 2.06403 0.00011 0.00001 -0.00123 -0.00122 2.06281 R54 2.69293 0.00036 0.00010 -0.00043 -0.00034 2.69259 R55 2.66304 -0.00015 -0.00008 0.00249 0.00241 2.66545 R56 2.89710 -0.00032 0.00005 -0.00567 -0.00563 2.89147 R57 2.07435 0.00028 0.00000 0.00051 0.00051 2.07486 R58 2.67757 -0.00058 -0.00005 -0.00132 -0.00137 2.67621 R59 2.96752 -0.00146 -0.00010 -0.01033 -0.01043 2.95709 R60 2.06832 0.00037 -0.00005 0.00525 0.00520 2.07352 R61 2.67931 0.00150 0.00011 0.00649 0.00660 2.68591 R62 2.06162 0.00057 0.00004 -0.00210 -0.00206 2.05956 R63 2.69919 0.00004 0.00001 -0.00140 -0.00139 2.69781 R64 1.84013 -0.00020 0.00001 -0.00052 -0.00051 1.83961 R65 1.83690 0.00032 -0.00003 0.00295 0.00292 1.83982 R66 2.53895 0.00004 0.00001 -0.00206 -0.00205 2.53690 R67 2.28851 0.00041 -0.00001 0.00193 0.00192 2.29043 R68 2.72645 -0.00004 0.00000 0.00040 0.00040 2.72686 R69 2.06414 0.00017 0.00001 -0.00012 -0.00011 2.06403 R70 2.06384 0.00020 0.00001 -0.00005 -0.00005 2.06380 R71 2.05827 0.00027 0.00001 -0.00007 -0.00006 2.05821 R72 2.92605 -0.00038 0.00000 0.00106 0.00106 2.92711 R73 2.07062 0.00031 0.00001 0.00029 0.00030 2.07093 R74 2.70418 0.00009 -0.00001 0.00000 -0.00001 2.70416 R75 2.92325 -0.00045 0.00000 0.00094 0.00093 2.92419 R76 2.91533 0.00000 0.00000 0.00168 0.00168 2.91702 R77 2.07075 0.00015 0.00001 -0.00019 -0.00018 2.07057 R78 2.75502 0.00013 0.00001 -0.00139 -0.00138 2.75364 R79 2.59436 0.00026 0.00000 0.00038 0.00038 2.59474 R80 2.90810 0.00009 0.00000 -0.00041 -0.00040 2.90769 R81 2.07531 0.00019 0.00001 -0.00092 -0.00091 2.07440 R82 2.69149 -0.00025 -0.00002 0.00075 0.00073 2.69222 R83 2.89967 0.00044 0.00001 0.00274 0.00275 2.90241 R84 2.07102 0.00022 0.00001 -0.00028 -0.00028 2.07075 R85 2.67382 -0.00037 0.00000 0.00014 0.00014 2.67396 R86 2.07072 0.00020 0.00001 0.00008 0.00009 2.07081 R87 1.84416 -0.00005 0.00000 0.00006 0.00006 1.84422 R88 1.83478 -0.00006 0.00000 0.00000 0.00000 1.83478 R89 1.85100 -0.00012 -0.00001 -0.00090 -0.00090 1.85010 R90 2.53116 0.00048 -0.00001 0.00243 0.00243 2.53359 R91 2.28542 0.00049 0.00002 -0.00049 -0.00048 2.28495 R92 1.85826 0.00021 0.00000 -0.00101 -0.00101 1.85725 A1 2.16680 -0.00008 0.00001 0.00035 0.00035 2.16715 A2 2.11520 0.00023 0.00000 0.00023 0.00021 2.11542 A3 2.00047 -0.00015 0.00000 -0.00024 -0.00026 2.00020 A4 1.88843 0.00059 -0.00002 0.00232 0.00230 1.89074 A5 1.95153 0.00017 0.00002 0.00334 0.00336 1.95489 A6 1.98324 -0.00159 0.00005 -0.00192 -0.00187 1.98137 A7 1.89311 -0.00055 -0.00001 -0.00304 -0.00306 1.89005 A8 1.84774 0.00028 -0.00006 0.00006 0.00000 1.84775 A9 1.89509 0.00112 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-0.41950 D102 1.70552 0.00010 0.00015 -0.02591 -0.02577 1.67976 D103 1.74063 0.00014 0.00017 -0.02158 -0.02141 1.71922 D104 -2.49773 -0.00007 0.00017 -0.02099 -0.02082 -2.51855 D105 -0.39045 -0.00017 0.00016 -0.02900 -0.02884 -0.41930 D106 -0.32401 0.00056 0.00016 -0.01466 -0.01450 -0.33851 D107 1.72082 0.00035 0.00016 -0.01407 -0.01391 1.70691 D108 -2.45509 0.00025 0.00015 -0.02209 -0.02194 -2.47703 D109 1.77239 0.00024 0.00074 -0.01970 -0.01900 1.75340 D110 -0.38015 0.00037 0.00072 -0.02322 -0.02250 -0.40265 D111 -2.46548 0.00035 0.00074 -0.02304 -0.02228 -2.48777 D112 2.43537 -0.00029 0.00097 -0.12680 -0.12579 2.30958 D113 -1.75223 -0.00038 0.00088 -0.11688 -0.11609 -1.86832 D114 0.35876 -0.00073 0.00100 -0.12994 -0.12890 0.22986 D115 3.10483 0.00055 0.00016 -0.00897 -0.00884 3.09599 D116 0.01901 -0.00069 -0.00011 0.00395 0.00386 0.02287 D117 -3.13621 0.00001 -0.00008 0.00407 0.00398 -3.13222 D118 -1.04794 0.00000 -0.00008 0.00445 0.00436 -1.04358 D119 1.06072 -0.00005 -0.00009 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-1.13113 -0.00076 0.00005 0.02028 0.02023 -1.11090 D156 3.04117 0.00010 0.00029 0.00947 0.00975 3.05092 D157 -1.15751 -0.00011 0.00045 -0.00105 -0.00064 -1.15815 D158 0.91566 -0.00062 -0.00002 0.01892 0.01883 0.93449 D159 -1.15291 0.00035 0.00038 0.01408 0.01447 -1.13843 D160 0.93160 0.00014 0.00054 0.00356 0.00408 0.93568 D161 3.00477 -0.00037 0.00007 0.02353 0.02355 3.02832 D162 1.10272 0.00015 0.00007 -0.00699 -0.00688 1.09585 D163 -3.05504 -0.00038 -0.00005 -0.01260 -0.01269 -3.06772 D164 -0.99472 0.00000 0.00004 -0.00803 -0.00800 -1.00271 D165 -2.48119 -0.00016 -0.00039 -0.01904 -0.01937 -2.50056 D166 -0.40690 0.00017 -0.00041 -0.00209 -0.00251 -0.40941 D167 1.69599 0.00036 -0.00052 -0.00309 -0.00358 1.69241 D168 1.72229 -0.00068 -0.00063 -0.01661 -0.01725 1.70504 D169 -2.48660 -0.00036 -0.00065 0.00033 -0.00040 -2.48700 D170 -0.38371 -0.00016 -0.00075 -0.00066 -0.00147 -0.38518 D171 -0.38796 -0.00105 -0.00011 -0.04677 -0.04687 -0.43482 D172 1.68634 -0.00072 -0.00014 -0.02983 -0.03002 1.65632 D173 -2.49396 -0.00053 -0.00024 -0.03082 -0.03108 -2.52504 D174 2.24297 0.00041 -0.00568 0.24804 0.24243 2.48540 D175 0.12176 -0.00017 -0.00590 0.26473 0.25895 0.38071 D176 -1.98064 0.00002 -0.00571 0.25457 0.24867 -1.73197 D177 2.71392 -0.00001 -0.00020 -0.03888 -0.03908 2.67484 D178 -1.48957 -0.00007 -0.00014 -0.03895 -0.03908 -1.52865 D179 0.63423 -0.00005 -0.00019 -0.03692 -0.03711 0.59712 D180 3.10707 -0.00023 0.00006 -0.00495 -0.00489 3.10218 D181 0.01129 0.00020 0.00006 -0.00298 -0.00292 0.00837 D182 -1.06454 0.00003 -0.00002 0.00003 0.00001 -1.06453 D183 1.04183 0.00005 -0.00002 0.00038 0.00036 1.04219 D184 3.12925 -0.00005 -0.00003 -0.00049 -0.00053 3.12872 D185 -2.58658 0.00015 0.00021 -0.00595 -0.00574 -2.59232 D186 1.57944 0.00000 0.00018 -0.00814 -0.00796 1.57149 D187 -0.50667 -0.00002 0.00018 -0.00864 -0.00846 -0.51514 D188 1.67527 0.00014 0.00021 -0.00200 -0.00179 1.67348 D189 -0.44188 -0.00001 0.00019 -0.00420 -0.00401 -0.44589 D190 -2.52800 -0.00002 0.00018 -0.00470 -0.00451 -2.53251 D191 -0.52958 0.00018 0.00020 -0.00736 -0.00716 -0.53673 D192 -2.64673 0.00004 0.00018 -0.00956 -0.00937 -2.65611 D193 1.55034 0.00002 0.00018 -0.01005 -0.00988 1.54046 D194 -0.67303 0.00011 -0.00013 0.00387 0.00374 -0.66929 D195 -2.72457 -0.00001 -0.00013 0.00610 0.00597 -2.71860 D196 1.55980 -0.00033 -0.00013 0.00973 0.00960 1.56939 D197 2.44934 0.00007 0.00010 0.04002 0.04012 2.48946 D198 -0.71812 0.00007 0.00005 0.03708 0.03713 -0.68099 D199 -1.76428 -0.00001 0.00010 0.03940 0.03951 -1.72478 D200 1.35144 -0.00001 0.00005 0.03646 0.03651 1.38796 D201 0.21554 0.00006 0.00010 0.03481 0.03491 0.25045 D202 -2.95191 0.00006 0.00005 0.03187 0.03192 -2.92000 D203 1.59994 0.00005 0.00006 -0.00358 -0.00352 1.59642 D204 -0.49677 0.00003 0.00006 -0.00335 -0.00329 -0.50006 D205 -2.57024 0.00007 0.00007 -0.00372 -0.00365 -2.57390 D206 -0.46404 0.00013 0.00005 -0.00233 -0.00227 -0.46631 D207 -2.56075 0.00011 0.00006 -0.00210 -0.00204 -2.56279 D208 1.64896 0.00015 0.00007 -0.00247 -0.00241 1.64655 D209 -2.56729 -0.00003 0.00004 -0.00325 -0.00321 -2.57050 D210 1.61918 -0.00005 0.00004 -0.00302 -0.00298 1.61620 D211 -0.45429 0.00000 0.00005 -0.00339 -0.00335 -0.45763 D212 1.17246 -0.00022 0.00000 -0.00142 -0.00142 1.17104 D213 -0.91705 -0.00004 0.00001 -0.00134 -0.00133 -0.91839 D214 -2.95508 -0.00007 0.00002 -0.00226 -0.00225 -2.95733 D215 0.57990 0.00009 -0.00001 -0.00333 -0.00335 0.57655 D216 2.71529 -0.00004 -0.00003 -0.00233 -0.00237 2.71293 D217 -1.53405 0.00002 -0.00003 -0.00179 -0.00181 -1.53587 D218 -0.60717 0.00002 0.00002 0.00286 0.00288 -0.60429 D219 1.42386 0.00002 0.00004 0.00226 0.00230 1.42616 D220 -2.85199 0.00007 0.00005 0.00204 0.00209 -2.84990 D221 1.48288 -0.00004 0.00001 0.00273 0.00274 1.48562 D222 -2.76928 -0.00004 0.00003 0.00213 0.00216 -2.76713 D223 -0.76194 0.00001 0.00004 0.00191 0.00195 -0.75999 D224 -2.68919 0.00004 0.00002 0.00195 0.00197 -2.68722 D225 -0.65816 0.00004 0.00004 0.00135 0.00139 -0.65677 D226 1.34918 0.00009 0.00005 0.00113 0.00118 1.35036 D227 -2.94779 -0.00009 -0.00013 0.00013 0.00000 -2.94778 D228 -0.82367 0.00001 -0.00011 0.00221 0.00210 -0.82156 D229 1.27870 0.00007 -0.00010 0.00057 0.00047 1.27917 D230 -1.00389 -0.00004 -0.00017 -0.00302 -0.00318 -1.00707 D231 1.08234 -0.00010 -0.00014 -0.00070 -0.00084 1.08150 D232 -3.12160 0.00003 -0.00012 -0.00239 -0.00251 -3.12410 D233 -3.03213 0.00002 -0.00018 -0.00165 -0.00183 -3.03396 D234 -0.94590 -0.00004 -0.00016 0.00067 0.00051 -0.94539 D235 1.13335 0.00008 -0.00013 -0.00102 -0.00115 1.13220 D236 1.20978 -0.00008 -0.00018 -0.00459 -0.00477 1.20502 D237 -2.98717 -0.00015 -0.00016 -0.00227 -0.00242 -2.98959 D238 -0.90792 -0.00002 -0.00013 -0.00396 -0.00409 -0.91201 D239 1.10001 0.00010 0.00001 -0.00927 -0.00926 1.09075 D240 -1.10857 0.00015 0.00000 -0.00884 -0.00884 -1.11741 D241 3.11953 0.00007 0.00001 -0.01101 -0.01100 3.10853 D242 -0.00756 -0.00010 -0.00006 -0.00879 -0.00885 -0.01641 D243 -3.12355 -0.00008 -0.00001 -0.00596 -0.00598 -3.12953 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.672104 0.001800 NO RMS Displacement 0.165858 0.001200 NO Predicted change in Energy=-5.831964D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:08:47 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.583254 -0.138861 0.894728 2 6 0 -6.008706 0.055833 -0.872701 3 6 0 -6.689529 1.375063 -1.273325 4 6 0 -8.204155 1.204777 -1.101274 5 6 0 -8.513748 0.547791 0.214744 6 1 0 -6.487304 1.536871 -2.341152 7 1 0 -8.653641 2.206334 -1.131750 8 1 0 -9.500104 0.639372 0.655744 9 1 0 -6.384940 -0.738975 -1.527269 10 8 0 -6.293367 -0.303752 0.476633 11 8 0 -4.605569 0.068977 -1.047640 12 8 0 -6.278167 2.469578 -0.485416 13 1 0 -5.382823 2.718167 -0.793215 14 8 0 -8.647053 0.421735 -2.222198 15 1 0 -9.517101 0.053378 -2.002160 16 6 0 -7.894359 -0.762870 2.230232 17 8 0 -7.225411 -1.866965 2.618994 18 8 0 -8.737042 -0.281847 2.953361 19 6 0 -6.587504 -2.772578 1.693223 20 1 0 -6.610900 -3.744344 2.190270 21 1 0 -7.142254 -2.837625 0.753951 22 1 0 -5.558123 -2.480161 1.489325 23 6 0 -2.469605 -0.559456 -0.201668 24 6 0 -0.948614 1.244942 -0.494068 25 6 0 -1.841547 1.964520 0.544775 26 6 0 -3.314713 1.799935 0.147232 27 6 0 -3.722343 0.292380 0.058171 28 1 0 -1.976736 -0.734829 0.760598 29 1 0 -1.595545 3.034911 0.529390 30 1 0 -3.935957 2.299288 0.893450 31 1 0 -4.188605 -0.023295 0.988120 32 1 0 -0.693816 1.910163 -1.321239 33 8 0 -1.586904 0.136065 -1.090827 34 8 0 0.250822 0.875568 0.179299 35 8 0 -1.698926 1.427308 1.852046 36 1 0 -0.748550 1.437104 2.058438 37 8 0 -3.532799 2.481532 -1.093243 38 1 0 -3.530281 1.807599 -1.795419 39 6 0 -2.830708 -1.939364 -0.739665 40 8 0 -2.201119 -2.252525 -1.876172 41 8 0 -3.567548 -2.683617 -0.127538 42 6 0 -2.473539 -3.573544 -2.382629 43 1 0 -1.880890 -3.661933 -3.292295 44 1 0 -2.178055 -4.330709 -1.652761 45 1 0 -3.538362 -3.681344 -2.601864 46 6 0 2.617656 0.942523 -0.367374 47 6 0 3.664674 -0.947824 0.594544 48 6 0 2.779445 -1.753255 -0.391858 49 6 0 1.332916 -1.258641 -0.327639 50 6 0 1.264102 0.270746 -0.651552 51 1 0 3.269369 0.747205 -1.230432 52 1 0 2.800761 -2.802571 -0.069342 53 1 0 0.741893 -1.798849 -1.077868 54 1 0 1.007398 0.419895 -1.700207 55 1 0 3.654546 -1.404442 1.585994 56 8 0 3.198314 0.381610 0.807443 57 8 0 4.973448 -0.930440 0.068889 58 8 0 3.213662 -1.627410 -1.733948 59 1 0 4.108725 -2.008378 -1.771224 60 8 0 0.866381 -1.533560 0.986484 61 1 0 0.304356 -0.774976 1.224296 62 6 0 2.494629 2.455573 -0.259072 63 8 0 3.302831 2.982818 0.674227 64 8 0 1.773247 3.103798 -0.986026 65 6 0 3.262066 4.421180 0.782270 66 1 0 3.571346 4.881099 -0.158899 67 1 0 2.251717 4.754023 1.029499 68 1 0 3.956971 4.670243 1.583106 69 6 0 7.275766 -1.649676 0.290436 70 6 0 7.563859 0.504481 -0.769590 71 6 0 6.867223 1.286956 0.364072 72 6 0 6.465131 0.361617 1.525802 73 6 0 6.051174 -1.021107 1.000756 74 1 0 7.842250 -2.218817 1.036184 75 1 0 5.965732 1.761315 -0.044951 76 1 0 7.360131 0.218691 2.141679 77 1 0 5.750483 -1.664021 1.835669 78 1 0 6.826649 0.170170 -1.508043 79 8 0 8.201689 -0.679990 -0.209648 80 8 0 8.521113 1.241017 -1.422672 81 1 0 8.915203 1.836708 -0.757642 82 8 0 7.778811 2.283554 0.817351 83 1 0 7.414145 2.652403 1.638121 84 8 0 5.512492 0.983144 2.367466 85 1 0 4.706423 1.154287 1.838826 86 6 0 6.890601 -2.647750 -0.827591 87 8 0 7.705157 -2.591015 -1.890984 88 8 0 5.969578 -3.427239 -0.749259 89 1 0 8.367115 -1.890181 -1.699766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1355487 0.0219164 0.0206627 Leave Link 202 at Sat Mar 29 13:08:47 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 7725.9143895400 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 13:08:47 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 686 688 688 694 705 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:08:51 2014, MaxMem= 1048576000 cpu: 29.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:08:51 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000537 -0.016163 0.020548 Rot= 0.999998 0.001903 0.000453 -0.000146 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= -2856.86208133516 Leave Link 401 at Sat Mar 29 13:08:58 2014, MaxMem= 1048576000 cpu: 52.1 (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= -2856.86266679178 DIIS: error= 3.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.86266679178 IErMin= 1 ErrMin= 3.98D-03 ErrMax= 3.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-02 BMatP= 5.85D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.370 Goal= None Shift= 0.000 GapD= 1.370 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.82D-04 MaxDP=3.70D-02 OVMax= 3.98D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.82D-04 CP: 9.99D-01 E= -2856.96710404586 Delta-E= -0.104437254076 Rises=F Damp=F DIIS: error= 5.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96710404586 IErMin= 2 ErrMin= 5.40D-04 ErrMax= 5.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 5.85D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03 Coeff-Com: -0.491D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.488D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=8.72D-03 DE=-1.04D-01 OVMax= 7.40D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.49D-05 CP: 9.98D-01 1.07D+00 E= -2856.96692944776 Delta-E= 0.000174598092 Rises=F Damp=F DIIS: error= 9.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96710404586 IErMin= 2 ErrMin= 5.40D-04 ErrMax= 9.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 1.30D-03 IDIUse=3 WtCom= 2.46D-01 WtEn= 7.54D-01 Coeff-Com: -0.473D-01 0.636D+00 0.411D+00 Coeff-En: 0.000D+00 0.533D+00 0.467D+00 Coeff: -0.116D-01 0.559D+00 0.453D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=5.28D-03 DE= 1.75D-04 OVMax= 7.16D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.95D-05 CP: 9.99D-01 1.09D+00 4.04D-01 E= -2856.96854756404 Delta-E= -0.001618116275 Rises=F Damp=F DIIS: error= 4.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96854756404 IErMin= 4 ErrMin= 4.29D-04 ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 Coeff-Com: -0.190D-01 0.216D+00 0.280D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.842D-01 0.916D+00 Coeff: -0.189D-01 0.215D+00 0.279D+00 0.524D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=1.85D-03 DE=-1.62D-03 OVMax= 2.77D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.13D-05 CP: 9.99D-01 1.09D+00 5.15D-01 6.52D-01 E= -2856.96872028527 Delta-E= -0.000172721228 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96872028527 IErMin= 5 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 2.57D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.548D-02 0.484D-01 0.128D+00 0.361D+00 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.531D-01 0.947D+00 Coeff: -0.547D-02 0.484D-01 0.128D+00 0.361D+00 0.469D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=6.63D-04 DE=-1.73D-04 OVMax= 8.19D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96900167822 Delta-E= -0.000281392953 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96900167822 IErMin= 1 ErrMin= 7.62D-05 ErrMax= 7.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-06 BMatP= 8.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=6.63D-04 DE=-2.81D-04 OVMax= 4.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.96900563868 Delta-E= -0.000003960464 Rises=F Damp=F DIIS: error= 6.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96900563868 IErMin= 2 ErrMin= 6.27D-05 ErrMax= 6.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-06 BMatP= 8.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D+00 0.587D+00 Coeff: 0.413D+00 0.587D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.13D-06 MaxDP=4.12D-04 DE=-3.96D-06 OVMax= 5.36D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.10D-06 CP: 1.00D+00 9.79D-01 E= -2856.96900677962 Delta-E= -0.000001140936 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96900677962 IErMin= 3 ErrMin= 6.08D-05 ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 5.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-01 0.454D+00 0.525D+00 Coeff: 0.201D-01 0.454D+00 0.525D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=2.16D-04 DE=-1.14D-06 OVMax= 2.93D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.60D-07 CP: 1.00D+00 9.96D-01 5.62D-01 E= -2856.96900946223 Delta-E= -0.000002682609 Rises=F Damp=F DIIS: error= 8.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96900946223 IErMin= 4 ErrMin= 8.93D-06 ErrMax= 8.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 3.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.263D+00 0.332D+00 0.408D+00 Coeff: -0.397D-02 0.263D+00 0.332D+00 0.408D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=4.18D-05 DE=-2.68D-06 OVMax= 4.97D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 9.97D-01 5.65D-01 4.71D-01 E= -2856.96900960871 Delta-E= -0.000000146483 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96900960871 IErMin= 5 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.118D+00 0.151D+00 0.219D+00 0.516D+00 Coeff: -0.312D-02 0.118D+00 0.151D+00 0.219D+00 0.516D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.63D-08 MaxDP=4.83D-06 DE=-1.46D-07 OVMax= 9.89D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.04D-08 CP: 1.00D+00 9.98D-01 5.64D-01 4.71D-01 6.99D-01 E= -2856.96900961164 Delta-E= -0.000000002925 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96900961164 IErMin= 6 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.366D-01 0.475D-01 0.747D-01 0.249D+00 0.594D+00 Coeff: -0.118D-02 0.366D-01 0.475D-01 0.747D-01 0.249D+00 0.594D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.50D-06 DE=-2.92D-09 OVMax= 3.30D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 9.98D-01 5.65D-01 4.76D-01 7.30D-01 CP: 8.85D-01 E= -2856.96900961222 Delta-E= -0.000000000580 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96900961222 IErMin= 7 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.168D-02 0.254D-02 0.723D-02 0.624D-01 0.362D+00 Coeff-Com: 0.565D+00 Coeff: -0.180D-03 0.168D-02 0.254D-02 0.723D-02 0.624D-01 0.362D+00 Coeff: 0.565D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.46D-06 DE=-5.80D-10 OVMax= 2.39D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.74D-09 CP: 1.00D+00 9.98D-01 5.65D-01 4.78D-01 7.40D-01 CP: 9.40D-01 7.18D-01 E= -2856.96900961210 Delta-E= 0.000000000122 Rises=F Damp=F DIIS: error= 8.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96900961222 IErMin= 8 ErrMin= 8.83D-08 ErrMax= 8.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 7.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-04-0.531D-02-0.663D-02-0.833D-02-0.228D-02 0.137D+00 Coeff-Com: 0.388D+00 0.498D+00 Coeff: 0.835D-04-0.531D-02-0.663D-02-0.833D-02-0.228D-02 0.137D+00 Coeff: 0.388D+00 0.498D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.28D-09 MaxDP=6.36D-07 DE= 1.22D-10 OVMax= 6.82D-07 SCF Done: E(RB3LYP) = -2856.96900961 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0087 KE= 2.832455859318D+03 PE=-2.214404975504D+04 EE= 8.728710496573D+03 Leave Link 502 at Sat Mar 29 13:12:36 2014, MaxMem= 1048576000 cpu: 1741.4 (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 13:12:37 2014, MaxMem= 1048576000 cpu: 6.1 (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 13:12:37 2014, MaxMem= 1048576000 cpu: 0.3 (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 13:13:39 2014, MaxMem= 1048576000 cpu: 490.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.75257598D+00 6.58223864D-01-6.37973030D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038125 0.000711646 0.000160573 2 6 -0.000190962 0.000286669 0.000924120 3 6 -0.000268034 -0.000348187 0.000841330 4 6 -0.000005429 0.000021328 0.000439446 5 6 0.000489341 -0.000511933 -0.000306058 6 1 0.000188868 -0.000251083 -0.000523092 7 1 -0.000195565 0.000220032 -0.000023370 8 1 -0.000146798 0.000022106 0.000026212 9 1 -0.000159577 -0.000251655 -0.000507666 10 8 -0.000428530 0.000146450 -0.000562907 11 8 0.000668477 0.000100910 -0.000814952 12 8 0.000778208 -0.000480867 -0.000271425 13 1 0.000295366 0.000641856 0.000126767 14 8 -0.000016604 -0.000030893 -0.000201052 15 1 -0.000023597 0.000130642 0.000090757 16 6 -0.001127104 -0.001156072 -0.001200889 17 8 0.000642836 -0.000263036 -0.000437326 18 8 0.000319375 0.000457823 0.000949364 19 6 -0.000073680 0.000361644 0.001081784 20 1 -0.000065271 0.000066918 0.000227692 21 1 -0.000526095 0.000106411 -0.000556971 22 1 0.000266339 0.000088189 -0.000018440 23 6 0.001574140 -0.000572610 -0.001084789 24 6 0.001802432 0.000267342 -0.000259347 25 6 0.000520056 0.000202512 -0.000722266 26 6 0.000242304 -0.000020224 0.000044859 27 6 -0.000200919 0.001296834 -0.000333553 28 1 0.000570464 -0.000039148 -0.000261932 29 1 0.000488864 -0.000186572 0.000143573 30 1 -0.000295919 -0.000017972 0.000446276 31 1 -0.000171134 -0.000171503 -0.000068478 32 1 -0.000403632 0.000506465 -0.000540365 33 8 -0.000672644 -0.001260551 0.000969983 34 8 -0.001210817 -0.002391411 -0.000572521 35 8 0.001058562 -0.000204960 0.000459164 36 1 -0.001363688 0.000259106 -0.000558797 37 8 -0.000818146 0.000375146 0.000289625 38 1 -0.000204559 -0.000742243 0.000520360 39 6 0.003449624 0.000105275 0.002549470 40 8 -0.000852867 0.000033026 -0.000256658 41 8 -0.001681823 0.000030481 -0.001038919 42 6 -0.000299526 0.000110854 -0.000216721 43 1 0.000110300 0.000063126 -0.000255146 44 1 0.000061146 0.000023730 0.000286821 45 1 -0.000140465 -0.000217621 -0.000130829 46 6 -0.000842741 0.000029413 -0.000507459 47 6 0.000606965 -0.000072985 0.000257218 48 6 -0.000701437 -0.001197579 0.000272734 49 6 0.001928709 0.001735355 0.000478723 50 6 -0.001815558 0.002436738 0.002021824 51 1 -0.000177897 -0.000322089 0.000162095 52 1 0.000598512 0.000055022 -0.000132893 53 1 -0.001044517 -0.000065941 0.001236953 54 1 -0.000347779 -0.000154773 -0.000916299 55 1 -0.000249330 -0.000337900 0.000251785 56 8 0.001011579 0.001008863 -0.000643164 57 8 -0.001038754 0.000789369 -0.000110489 58 8 0.000751819 -0.000599352 -0.000171901 59 1 -0.000669501 0.000125172 0.000425817 60 8 -0.000691456 0.000754028 -0.003039679 61 1 0.000644528 -0.000191063 0.000709317 62 6 -0.001955428 -0.000835521 0.000202629 63 8 0.000743920 0.000045835 -0.000086966 64 8 0.000666742 0.000509648 -0.000112492 65 6 0.000056061 -0.000112523 0.000031953 66 1 0.000044943 0.000063733 -0.000182834 67 1 -0.000183426 -0.000062360 0.000042824 68 1 0.000179213 -0.000010918 0.000227834 69 6 -0.000671529 -0.000086147 0.000067713 70 6 0.000362813 -0.000267018 0.000282677 71 6 0.000564636 -0.000178613 0.000437628 72 6 -0.000953895 0.000189440 0.000233528 73 6 0.000923674 -0.000744549 -0.000611627 74 1 -0.000004166 -0.000222938 0.000355244 75 1 -0.000573359 0.000415677 -0.000448227 76 1 0.000164659 -0.000200694 0.000177965 77 1 -0.000014258 0.000184426 0.000305122 78 1 -0.000335620 0.000316608 -0.000172268 79 8 0.000513889 -0.000132234 0.000022120 80 8 0.000045495 -0.000002881 0.000155206 81 1 0.000011937 -0.000108692 -0.000060746 82 8 -0.000167306 -0.000232776 -0.000606419 83 1 -0.000057919 -0.000065430 -0.000043539 84 8 0.001476374 0.000276505 -0.000519093 85 1 -0.001012206 -0.001349243 0.000802157 86 6 -0.000210184 0.000435332 -0.000087872 87 8 0.000122355 0.000131369 0.000312529 88 8 0.000232565 -0.000199308 0.000486709 89 1 0.000045436 0.000733013 -0.000360041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449624 RMS 0.000700643 Leave Link 716 at Sat Mar 29 13:13:39 2014, MaxMem= 1048576000 cpu: 0.3 (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 0.003128914 RMS 0.000546854 Search for a local minimum. Step number 52 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54685D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 48 51 52 DE= 2.70D-04 DEPred=-5.83D-04 R=-4.63D-01 Trust test=-4.63D-01 RLast= 5.51D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 ITU= 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00162 0.00249 0.00264 0.00327 0.00398 Eigenvalues --- 0.00429 0.00518 0.00532 0.00604 0.00633 Eigenvalues --- 0.00707 0.00737 0.00908 0.00990 0.01054 Eigenvalues --- 0.01128 0.01261 0.01274 0.01282 0.01319 Eigenvalues --- 0.01351 0.01388 0.01431 0.01481 0.01510 Eigenvalues --- 0.01533 0.01572 0.01623 0.01680 0.01738 Eigenvalues --- 0.01874 0.02100 0.02159 0.02210 0.02250 Eigenvalues --- 0.02388 0.02468 0.02634 0.02798 0.03008 Eigenvalues --- 0.03278 0.03375 0.03736 0.03764 0.03794 Eigenvalues --- 0.03972 0.04323 0.04367 0.04455 0.04547 Eigenvalues --- 0.04595 0.04643 0.04701 0.04729 0.04777 Eigenvalues --- 0.04876 0.04917 0.04991 0.05045 0.05055 Eigenvalues --- 0.05087 0.05139 0.05274 0.05321 0.05409 Eigenvalues --- 0.05487 0.05575 0.05689 0.05719 0.05818 Eigenvalues --- 0.05927 0.06003 0.06072 0.06241 0.06274 Eigenvalues --- 0.06492 0.06532 0.06635 0.06772 0.06785 Eigenvalues --- 0.06895 0.06947 0.06982 0.07068 0.07160 Eigenvalues --- 0.07225 0.07386 0.07473 0.07708 0.07985 Eigenvalues --- 0.08341 0.08612 0.08778 0.09126 0.09297 Eigenvalues --- 0.09655 0.09770 0.10032 0.10239 0.10242 Eigenvalues --- 0.10388 0.10689 0.10696 0.10725 0.11232 Eigenvalues --- 0.11557 0.11620 0.12234 0.12680 0.13156 Eigenvalues --- 0.13409 0.14243 0.15278 0.15415 0.15703 Eigenvalues --- 0.15880 0.15925 0.15984 0.15987 0.15997 Eigenvalues --- 0.16001 0.16002 0.16009 0.16015 0.16017 Eigenvalues --- 0.16040 0.16072 0.16079 0.16158 0.16177 Eigenvalues --- 0.16253 0.16471 0.16584 0.16690 0.17080 Eigenvalues --- 0.17102 0.17329 0.17696 0.18245 0.18688 Eigenvalues --- 0.19120 0.19375 0.19482 0.19786 0.20176 Eigenvalues --- 0.20360 0.20728 0.21093 0.21553 0.22333 Eigenvalues --- 0.22693 0.23540 0.23810 0.24200 0.24303 Eigenvalues --- 0.24927 0.25002 0.25028 0.25041 0.25080 Eigenvalues --- 0.25119 0.25250 0.25394 0.26027 0.26251 Eigenvalues --- 0.26392 0.26799 0.26936 0.27181 0.27388 Eigenvalues --- 0.27556 0.27657 0.27774 0.27946 0.28310 Eigenvalues --- 0.28459 0.28752 0.29275 0.29993 0.30360 Eigenvalues --- 0.30422 0.30471 0.30498 0.30518 0.30608 Eigenvalues --- 0.30635 0.30651 0.30717 0.30766 0.30817 Eigenvalues --- 0.30844 0.30888 0.30943 0.31103 0.31124 Eigenvalues --- 0.31170 0.31230 0.31517 0.31604 0.31674 Eigenvalues --- 0.31765 0.31791 0.31858 0.31931 0.31936 Eigenvalues --- 0.31941 0.31951 0.32109 0.32990 0.33032 Eigenvalues --- 0.33542 0.34167 0.34667 0.36974 0.37471 Eigenvalues --- 0.38455 0.38913 0.39180 0.40133 0.40467 Eigenvalues --- 0.40729 0.40874 0.41070 0.41194 0.41456 Eigenvalues --- 0.41774 0.42280 0.42563 0.42631 0.42945 Eigenvalues --- 0.43311 0.43692 0.43889 0.44202 0.44545 Eigenvalues --- 0.44800 0.46672 0.47247 0.49029 0.49991 Eigenvalues --- 0.51401 0.51826 0.52202 0.52771 0.52933 Eigenvalues --- 0.53316 0.53375 0.53442 0.53463 0.53810 Eigenvalues --- 0.53963 0.54128 0.54453 0.54766 0.56789 Eigenvalues --- 0.60934 0.72763 0.87888 0.89799 0.90104 Eigenvalues --- 0.90248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 RFO step: Lambda=-3.43219864D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=T DC= 2.28D-04 SmlDif= 1.00D-05 RMS Error= 0.1667181391D-02 NUsed= 3 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.33830 0.13375 0.52795 Iteration 1 RMS(Cart)= 0.09926502 RMS(Int)= 0.00287263 Iteration 2 RMS(Cart)= 0.00476193 RMS(Int)= 0.00005496 Iteration 3 RMS(Cart)= 0.00005578 RMS(Int)= 0.00001875 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001875 ITry= 1 IFail=0 DXMaxC= 4.41D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53511 -0.00035 -0.00066 0.00000 -0.00067 2.53445 R2 2.58126 0.00030 0.00037 0.00004 0.00041 2.58167 R3 2.84700 0.00030 0.00142 0.00056 0.00198 2.84898 R4 2.90575 -0.00068 -0.00085 0.00001 -0.00084 2.90491 R5 2.07158 0.00054 0.00066 0.00065 0.00131 2.07289 R6 2.69313 -0.00025 0.00013 -0.00051 -0.00038 2.69275 R7 2.67219 0.00024 0.00182 -0.00018 0.00163 2.67382 R8 2.89855 0.00018 0.00134 -0.00051 0.00083 2.89939 R9 2.07641 0.00051 0.00077 0.00063 0.00140 2.07781 R10 2.66444 0.00035 -0.00005 0.00006 0.00001 2.66444 R11 2.84049 -0.00017 -0.00060 -0.00098 -0.00158 2.83891 R12 2.07533 0.00028 0.00039 0.00014 0.00053 2.07587 R13 2.71607 0.00005 -0.00123 0.00150 0.00026 2.71633 R14 2.04908 0.00015 0.00022 0.00011 0.00033 2.04941 R15 2.70753 0.00013 0.00462 0.00023 0.00485 2.71239 R16 1.84979 0.00039 0.00031 -0.00005 0.00027 1.85005 R17 1.83322 -0.00001 0.00004 -0.00013 -0.00010 1.83312 R18 2.54774 -0.00008 -0.00110 -0.00140 -0.00250 2.54524 R19 2.28681 0.00053 0.00017 0.00016 0.00033 2.28714 R20 2.72809 -0.00104 -0.00073 -0.00152 -0.00225 2.72584 R21 2.06312 0.00005 -0.00015 0.00006 -0.00008 2.06304 R22 2.06509 0.00074 0.00138 0.00065 0.00203 2.06712 R23 2.05859 0.00028 -0.00027 0.00056 0.00029 2.05888 R24 2.90458 0.00141 0.00019 0.00230 0.00250 2.90708 R25 2.06977 0.00003 -0.00207 0.00050 -0.00156 2.06821 R26 2.70800 -0.00136 -0.00171 -0.00168 -0.00339 2.70461 R27 2.88081 -0.00062 -0.00337 -0.00050 -0.00387 2.87694 R28 2.92408 -0.00074 0.00104 -0.00092 0.00012 2.92421 R29 2.06288 0.00062 0.00195 0.00038 0.00233 2.06521 R30 2.66789 0.00007 -0.00123 -0.00122 -0.00243 2.66546 R31 2.69146 -0.00249 -0.00389 0.00092 -0.00297 2.68849 R32 2.90019 -0.00028 -0.00284 0.00015 -0.00271 2.89748 R33 2.07568 -0.00007 -0.00016 -0.00023 -0.00039 2.07530 R34 2.68440 -0.00014 0.00052 -0.00069 -0.00017 2.68423 R35 2.95597 -0.00065 0.00353 0.00016 0.00369 2.95965 R36 2.06330 0.00046 0.00068 0.00040 0.00108 2.06438 R37 2.70628 -0.00072 -0.00126 0.00094 -0.00033 2.70595 R38 2.05438 0.00006 -0.00041 0.00084 0.00043 2.05481 R39 2.72728 -0.00313 -0.00902 -0.00101 -0.01003 2.71725 R40 1.83791 -0.00145 -0.00190 -0.00182 -0.00373 1.83418 R41 1.83920 0.00014 0.00139 0.00109 0.00247 1.84168 R42 2.52552 -0.00005 0.00041 0.00048 0.00089 2.52641 R43 2.29238 0.00048 0.00001 0.00025 0.00026 2.29264 R44 2.72265 0.00018 -0.00146 0.00061 -0.00085 2.72180 R45 2.05845 0.00027 0.00035 0.00033 0.00068 2.05912 R46 2.06432 0.00019 0.00019 0.00019 0.00039 2.06471 R47 2.06451 0.00018 0.00023 0.00028 0.00051 2.06502 R48 2.90560 -0.00075 -0.00126 -0.00173 -0.00301 2.90259 R49 2.07676 -0.00018 -0.00195 0.00020 -0.00175 2.07501 R50 2.69376 0.00052 0.00757 -0.00198 0.00557 2.69933 R51 2.87598 -0.00035 -0.00111 0.00058 -0.00053 2.87544 R52 2.93081 0.00013 -0.00074 -0.00025 -0.00096 2.92984 R53 2.06281 0.00037 0.00102 0.00038 0.00140 2.06422 R54 2.69259 0.00054 0.00211 0.00052 0.00265 2.69523 R55 2.66545 -0.00077 -0.00312 -0.00008 -0.00319 2.66226 R56 2.89147 0.00041 0.00475 -0.00105 0.00369 2.89516 R57 2.07486 -0.00008 -0.00026 0.00022 -0.00004 2.07482 R58 2.67621 -0.00026 -0.00005 0.00002 -0.00003 2.67618 R59 2.95709 -0.00067 0.00508 -0.00148 0.00358 2.96067 R60 2.07352 -0.00025 -0.00441 0.00044 -0.00397 2.06954 R61 2.68591 -0.00225 -0.00222 0.00007 -0.00215 2.68376 R62 2.05956 0.00094 0.00210 0.00080 0.00290 2.06245 R63 2.69781 0.00089 0.00111 0.00058 0.00169 2.69950 R64 1.83961 -0.00068 0.00047 -0.00042 0.00004 1.83965 R65 1.83982 -0.00035 -0.00257 -0.00089 -0.00346 1.83636 R66 2.53690 0.00049 0.00158 -0.00032 0.00125 2.53815 R67 2.29043 -0.00006 -0.00154 0.00072 -0.00083 2.28960 R68 2.72686 -0.00011 -0.00022 -0.00004 -0.00026 2.72660 R69 2.06403 0.00020 0.00017 0.00022 0.00039 2.06442 R70 2.06380 0.00016 0.00013 0.00026 0.00039 2.06418 R71 2.05821 0.00028 0.00021 0.00036 0.00057 2.05878 R72 2.92711 -0.00054 -0.00070 -0.00062 -0.00132 2.92580 R73 2.07093 0.00036 -0.00005 0.00049 0.00043 2.07136 R74 2.70416 0.00002 -0.00016 0.00018 0.00002 2.70418 R75 2.92419 -0.00102 -0.00066 -0.00127 -0.00193 2.92226 R76 2.91702 -0.00024 -0.00103 0.00029 -0.00074 2.91627 R77 2.07057 0.00025 0.00031 0.00023 0.00054 2.07111 R78 2.75364 -0.00016 0.00104 0.00027 0.00130 2.75495 R79 2.59474 -0.00006 -0.00029 0.00003 -0.00026 2.59448 R80 2.90769 0.00037 0.00031 -0.00039 -0.00008 2.90761 R81 2.07440 0.00082 0.00084 0.00042 0.00126 2.07566 R82 2.69222 -0.00056 -0.00077 -0.00068 -0.00145 2.69077 R83 2.90241 -0.00082 -0.00165 0.00048 -0.00117 2.90124 R84 2.07075 0.00026 0.00029 0.00034 0.00063 2.07138 R85 2.67396 -0.00061 -0.00015 -0.00040 -0.00056 2.67340 R86 2.07081 0.00013 0.00007 0.00020 0.00027 2.07108 R87 1.84422 -0.00010 -0.00012 0.00009 -0.00002 1.84420 R88 1.83478 -0.00004 0.00001 -0.00006 -0.00004 1.83474 R89 1.85010 0.00017 0.00048 0.00023 0.00071 1.85081 R90 2.53359 0.00018 -0.00171 0.00074 -0.00097 2.53262 R91 2.28495 -0.00002 0.00063 -0.00029 0.00034 2.28528 R92 1.85725 0.00048 0.00068 0.00023 0.00091 1.85816 A1 2.16715 -0.00021 -0.00012 0.00045 0.00033 2.16748 A2 2.11542 0.00007 -0.00013 -0.00064 -0.00077 2.11465 A3 2.00020 0.00013 0.00012 0.00019 0.00030 2.00051 A4 1.89074 0.00038 -0.00189 -0.00151 -0.00340 1.88734 A5 1.95489 -0.00014 -0.00181 0.00073 -0.00108 1.95381 A6 1.98137 -0.00205 0.00216 0.00321 0.00538 1.98675 A7 1.89005 -0.00009 0.00176 0.00090 0.00267 1.89271 A8 1.84775 0.00068 -0.00107 -0.00213 -0.00319 1.84455 A9 1.89407 0.00132 0.00089 -0.00143 -0.00055 1.89353 A10 1.88888 0.00016 0.00013 0.00011 0.00024 1.88912 A11 1.87345 -0.00007 -0.00135 -0.00113 -0.00247 1.87098 A12 1.97276 -0.00041 0.00113 0.00128 0.00241 1.97518 A13 1.88293 -0.00006 -0.00113 0.00023 -0.00091 1.88203 A14 1.88767 0.00038 0.00012 -0.00064 -0.00051 1.88716 A15 1.95526 0.00002 0.00097 0.00012 0.00109 1.95635 A16 1.92849 -0.00002 -0.00143 0.00009 -0.00134 1.92715 A17 1.87528 0.00013 -0.00079 -0.00065 -0.00144 1.87383 A18 1.85177 -0.00003 0.00086 0.00086 0.00173 1.85350 A19 1.91623 0.00003 -0.00131 0.00129 -0.00002 1.91621 A20 1.96191 -0.00001 0.00300 -0.00098 0.00202 1.96393 A21 1.92740 -0.00009 -0.00043 -0.00064 -0.00107 1.92632 A22 2.12308 0.00007 0.00033 -0.00018 0.00014 2.12323 A23 2.05785 0.00000 -0.00009 0.00041 0.00032 2.05817 A24 2.10194 -0.00007 -0.00045 -0.00026 -0.00071 2.10123 A25 2.03528 0.00016 0.00044 0.00007 0.00052 2.03580 A26 2.11490 -0.00058 -0.00331 -0.00138 -0.00468 2.11022 A27 1.86323 0.00104 0.00086 0.00066 0.00152 1.86475 A28 1.88215 -0.00025 -0.00071 -0.00093 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-0.00024 -0.03973 0.01306 -0.02669 -2.87180 D138 1.53180 0.00034 0.01836 -0.00770 0.01068 1.54248 D139 -0.52435 -0.00009 0.01983 -0.00826 0.01159 -0.51276 D140 -2.65861 0.00032 0.02094 -0.00711 0.01386 -2.64475 D141 -0.51119 0.00013 0.02051 -0.00810 0.01242 -0.49877 D142 -2.56734 -0.00030 0.02198 -0.00866 0.01333 -2.55401 D143 1.58159 0.00011 0.02309 -0.00751 0.01560 1.59718 D144 -2.64086 0.00091 0.02368 -0.00802 0.01564 -2.62521 D145 1.58618 0.00048 0.02515 -0.00858 0.01655 1.60273 D146 -0.54808 0.00089 0.02626 -0.00743 0.01882 -0.52926 D147 -0.60494 0.00061 -0.02593 0.01242 -0.01354 -0.61848 D148 -2.71091 0.00084 -0.02441 0.01336 -0.01108 -2.72199 D149 1.49553 0.00079 -0.02387 0.01127 -0.01261 1.48292 D150 -2.49290 0.00066 0.02193 -0.00160 0.02038 -2.47251 D151 -0.38043 0.00085 0.02712 -0.00380 0.02333 -0.35710 D152 1.63080 0.00096 0.02594 -0.00211 0.02376 1.65457 D153 1.00553 -0.00009 -0.00054 -0.00275 -0.00327 1.00226 D154 3.07965 0.00038 0.00936 0.00104 0.01045 3.09009 D155 -1.11090 -0.00009 -0.01234 -0.00060 -0.01290 -1.12379 D156 3.05092 -0.00018 -0.00098 -0.00363 -0.00461 3.04630 D157 -1.15815 0.00030 0.00892 0.00016 0.00910 -1.14905 D158 0.93449 -0.00018 -0.01278 -0.00149 -0.01424 0.92025 D159 -1.13843 -0.00013 -0.00241 -0.00180 -0.00422 -1.14266 D160 0.93568 0.00034 0.00749 0.00198 0.00950 0.94517 D161 3.02832 -0.00013 -0.01421 0.00034 -0.01385 3.01447 D162 1.09585 0.00019 0.00585 -0.00422 0.00160 1.09745 D163 -3.06772 -0.00046 0.00749 -0.00548 0.00203 -3.06569 D164 -1.00271 0.00037 0.00604 -0.00257 0.00347 -0.99924 D165 -2.50056 -0.00019 0.00535 0.00595 0.01126 -2.48929 D166 -0.40941 0.00015 -0.00621 0.00824 0.00204 -0.40737 D167 1.69241 0.00029 -0.00748 0.00954 0.00206 1.69446 D168 1.70504 -0.00099 -0.00047 0.00055 0.00007 1.70511 D169 -2.48700 -0.00066 -0.01203 0.00284 -0.00915 -2.49615 D170 -0.38518 -0.00051 -0.01330 0.00414 -0.00914 -0.39432 D171 -0.43482 -0.00003 0.02884 -0.00085 0.02798 -0.40685 D172 1.65632 0.00031 0.01728 0.00144 0.01875 1.67508 D173 -2.52504 0.00045 0.01602 0.00274 0.01877 -2.50627 D174 2.48540 0.00000 -0.26835 0.05417 -0.21426 2.27114 D175 0.38071 -0.00112 -0.28346 0.05481 -0.22868 0.15203 D176 -1.73197 -0.00012 -0.27312 0.05369 -0.21932 -1.95129 D177 2.67484 0.00183 0.02209 0.01849 0.04058 2.71542 D178 -1.52865 0.00183 0.02322 0.01578 0.03900 -1.48965 D179 0.59712 0.00125 0.02089 0.01641 0.03730 0.63441 D180 3.10218 -0.00018 0.00433 -0.00192 0.00241 3.10459 D181 0.00837 0.00038 0.00306 0.00062 0.00368 0.01205 D182 -1.06453 0.00002 -0.00048 -0.00101 -0.00149 -1.06603 D183 1.04219 0.00001 -0.00069 -0.00100 -0.00168 1.04050 D184 3.12872 -0.00003 -0.00026 -0.00103 -0.00129 3.12743 D185 -2.59232 -0.00052 0.00773 -0.00300 0.00473 -2.58759 D186 1.57149 0.00000 0.00875 -0.00204 0.00671 1.57820 D187 -0.51514 0.00030 0.00901 -0.00177 0.00724 -0.50789 D188 1.67348 -0.00059 0.00520 -0.00306 0.00214 1.67563 D189 -0.44589 -0.00007 0.00621 -0.00209 0.00413 -0.44177 D190 -2.53251 0.00023 0.00648 -0.00182 0.00465 -2.52786 D191 -0.53673 -0.00024 0.00863 -0.00240 0.00623 -0.53050 D192 -2.65611 0.00028 0.00965 -0.00143 0.00822 -2.64789 D193 1.54046 0.00057 0.00991 -0.00116 0.00874 1.54920 D194 -0.66929 -0.00019 -0.00492 0.00062 -0.00431 -0.67359 D195 -2.71860 -0.00023 -0.00639 0.00016 -0.00623 -2.72483 D196 1.56939 -0.00001 -0.00890 0.00004 -0.00886 1.56054 D197 2.48946 -0.00054 -0.02457 -0.00392 -0.02849 2.46097 D198 -0.68099 -0.00056 -0.02358 -0.00085 -0.02443 -0.70542 D199 -1.72478 -0.00030 -0.02421 -0.00321 -0.02742 -1.75220 D200 1.38796 -0.00032 -0.02322 -0.00014 -0.02336 1.36459 D201 0.25045 -0.00055 -0.02116 -0.00342 -0.02458 0.22587 D202 -2.92000 -0.00057 -0.02017 -0.00035 -0.02052 -2.94052 D203 1.59642 0.00018 0.00343 0.00749 0.01092 1.60734 D204 -0.50006 0.00005 0.00340 0.00716 0.01057 -0.48950 D205 -2.57390 0.00031 0.00375 0.00721 0.01096 -2.56293 D206 -0.46631 0.00008 0.00253 0.00681 0.00934 -0.45697 D207 -2.56279 -0.00006 0.00250 0.00649 0.00899 -2.55380 D208 1.64655 0.00020 0.00286 0.00654 0.00939 1.65595 D209 -2.57050 0.00011 0.00280 0.00714 0.00994 -2.56056 D210 1.61620 -0.00003 0.00278 0.00682 0.00959 1.62580 D211 -0.45763 0.00023 0.00313 0.00686 0.00999 -0.44764 D212 1.17104 -0.00001 0.00089 -0.00288 -0.00199 1.16905 D213 -0.91839 0.00015 0.00103 -0.00256 -0.00154 -0.91992 D214 -2.95733 0.00008 0.00183 -0.00301 -0.00119 -2.95852 D215 0.57655 0.00016 0.00201 -0.00305 -0.00104 0.57552 D216 2.71293 -0.00009 0.00093 -0.00394 -0.00301 2.70992 D217 -1.53587 0.00005 0.00063 -0.00311 -0.00247 -1.53834 D218 -0.60429 -0.00029 -0.00143 -0.00856 -0.00999 -0.61428 D219 1.42616 -0.00003 -0.00072 -0.00936 -0.01008 1.41608 D220 -2.84990 0.00013 -0.00039 -0.00956 -0.00995 -2.85985 D221 1.48562 -0.00024 -0.00163 -0.00843 -0.01006 1.47556 D222 -2.76713 0.00001 -0.00091 -0.00923 -0.01014 -2.77727 D223 -0.75999 0.00018 -0.00058 -0.00943 -0.01001 -0.77001 D224 -2.68722 -0.00009 -0.00095 -0.00821 -0.00916 -2.69638 D225 -0.65677 0.00017 -0.00024 -0.00901 -0.00924 -0.66601 D226 1.35036 0.00033 0.00009 -0.00921 -0.00912 1.34124 D227 -2.94778 -0.00006 -0.00238 0.00924 0.00686 -2.94092 D228 -0.82156 -0.00012 -0.00339 0.00840 0.00500 -0.81656 D229 1.27917 0.00017 -0.00226 0.00904 0.00678 1.28595 D230 -1.00707 0.00025 -0.00107 0.00775 0.00669 -1.00039 D231 1.08150 0.00023 -0.00218 0.00637 0.00419 1.08568 D232 -3.12410 0.00030 -0.00053 0.00704 0.00651 -3.11759 D233 -3.03396 0.00027 -0.00223 0.00846 0.00623 -3.02773 D234 -0.94539 0.00025 -0.00334 0.00707 0.00373 -0.94166 D235 1.13220 0.00032 -0.00169 0.00774 0.00605 1.13825 D236 1.20502 0.00089 -0.00025 0.00859 0.00833 1.21335 D237 -2.98959 0.00087 -0.00136 0.00720 0.00583 -2.98376 D238 -0.91201 0.00094 0.00029 0.00787 0.00816 -0.90385 D239 1.09075 0.00087 0.00638 0.01047 0.01684 1.10760 D240 -1.11741 0.00104 0.00588 0.01085 0.01674 -1.10067 D241 3.10853 0.00122 0.00749 0.01069 0.01818 3.12671 D242 -0.01641 -0.00057 0.00467 0.00107 0.00574 -0.01066 D243 -3.12953 -0.00054 0.00375 -0.00194 0.00181 -3.12772 Item Value Threshold Converged? Maximum Force 0.003129 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.440965 0.001800 NO RMS Displacement 0.100343 0.001200 NO Predicted change in Energy=-6.336170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:13:39 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 -7.541461 -0.147680 0.923458 2 6 0 -5.985860 0.034127 -0.862542 3 6 0 -6.679432 1.344389 -1.268986 4 6 0 -8.191755 1.165056 -1.082543 5 6 0 -8.483728 0.521869 0.243327 6 1 0 -6.487834 1.494641 -2.341217 7 1 0 -8.647366 2.163925 -1.119749 8 1 0 -9.464958 0.617348 0.695230 9 1 0 -6.365217 -0.767524 -1.508060 10 8 0 -6.255476 -0.312884 0.492946 11 8 0 -4.583757 0.046747 -1.052173 12 8 0 -6.270486 2.451144 -0.497071 13 1 0 -5.391473 2.721725 -0.832596 14 8 0 -8.640848 0.368648 -2.191701 15 1 0 -9.501854 -0.009952 -1.954385 16 6 0 -7.832410 -0.745079 2.276738 17 8 0 -7.156109 -1.837817 2.680012 18 8 0 -8.653644 -0.240873 3.008985 19 6 0 -6.525417 -2.760183 1.767795 20 1 0 -6.532843 -3.718396 2.290875 21 1 0 -7.096875 -2.853519 0.839744 22 1 0 -5.502193 -2.463220 1.540051 23 6 0 -2.432309 -0.527553 -0.199118 24 6 0 -0.947085 1.278942 -0.602045 25 6 0 -1.827551 2.038200 0.419142 26 6 0 -3.306928 1.835884 0.070621 27 6 0 -3.694357 0.318668 0.041083 28 1 0 -1.914490 -0.648208 0.757503 29 1 0 -1.592481 3.108401 0.345288 30 1 0 -3.914101 2.348853 0.820013 31 1 0 -4.155375 0.028240 0.982075 32 1 0 -0.715844 1.910092 -1.463743 33 8 0 -1.581215 0.138446 -1.137450 34 8 0 0.263460 0.952144 0.070132 35 8 0 -1.648801 1.570895 1.748544 36 1 0 -0.694361 1.586759 1.924246 37 8 0 -3.568974 2.463672 -1.189392 38 1 0 -3.621388 1.747078 -1.847829 39 6 0 -2.780077 -1.934634 -0.664868 40 8 0 -2.156731 -2.295676 -1.791119 41 8 0 -3.521856 -2.652012 -0.026893 42 6 0 -2.430958 -3.636714 -2.239368 43 1 0 -1.846169 -3.762070 -3.150206 44 1 0 -2.126823 -4.361698 -1.480642 45 1 0 -3.497478 -3.757028 -2.444755 46 6 0 2.627889 0.959641 -0.430267 47 6 0 3.616380 -0.966484 0.530930 48 6 0 2.733701 -1.741614 -0.480904 49 6 0 1.297626 -1.209223 -0.443012 50 6 0 1.265361 0.326780 -0.750042 51 1 0 3.296418 0.756423 -1.277311 52 1 0 2.721207 -2.793225 -0.165554 53 1 0 0.705211 -1.733058 -1.200645 54 1 0 1.031414 0.494643 -1.802778 55 1 0 3.580699 -1.437509 1.515846 56 8 0 3.165261 0.368088 0.753666 57 8 0 4.932883 -0.956975 0.029456 58 8 0 3.203339 -1.619662 -1.811360 59 1 0 4.087762 -2.026085 -1.829251 60 8 0 0.778239 -1.491426 0.848313 61 1 0 0.397315 -0.658576 1.173234 62 6 0 2.536815 2.473340 -0.304779 63 8 0 3.309179 2.965329 0.677772 64 8 0 1.871597 3.150258 -1.057944 65 6 0 3.296794 4.402148 0.809021 66 1 0 3.665707 4.869852 -0.106725 67 1 0 2.282815 4.755598 1.009212 68 1 0 3.954937 4.620820 1.649231 69 6 0 7.234722 -1.675602 0.244139 70 6 0 7.526398 0.547036 -0.663341 71 6 0 6.797093 1.247203 0.502602 72 6 0 6.389476 0.243544 1.595275 73 6 0 5.994698 -1.103642 0.973745 74 1 0 7.790636 -2.294949 0.957470 75 1 0 5.895507 1.733696 0.106454 76 1 0 7.278133 0.066728 2.212135 77 1 0 5.683632 -1.800227 1.760608 78 1 0 6.807901 0.259252 -1.439309 79 8 0 8.162852 -0.668372 -0.170341 80 8 0 8.492492 1.331275 -1.243512 81 1 0 8.866069 1.885115 -0.532109 82 8 0 7.684250 2.226218 1.033595 83 1 0 7.301574 2.533097 1.871469 84 8 0 5.421359 0.797184 2.465683 85 1 0 4.613380 0.982194 1.943979 86 6 0 6.872220 -2.589865 -0.949195 87 8 0 7.683843 -2.430460 -2.003711 88 8 0 5.966294 -3.390788 -0.932717 89 1 0 8.333597 -1.735377 -1.755618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1351395 0.0221298 0.0208847 Leave Link 202 at Sat Mar 29 13:13:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7743.6701312929 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 13:13:39 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= 705 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:13:44 2014, MaxMem= 1048576000 cpu: 40.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:13:44 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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.002172 0.008284 -0.011031 Rot= 0.999999 -0.001403 -0.000313 -0.000116 Ang= -0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86136216526 Leave Link 401 at Sat Mar 29 13:13:55 2014, MaxMem= 1048576000 cpu: 81.3 (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= -2856.92714639218 DIIS: error= 2.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92714639218 IErMin= 1 ErrMin= 2.65D-03 ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-02 BMatP= 2.38D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.351 Goal= None Shift= 0.000 GapD= 1.351 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.16D-04 MaxDP=3.31D-02 OVMax= 3.04D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.16D-04 CP: 9.99D-01 E= -2856.96873252947 Delta-E= -0.041586137299 Rises=F Damp=F DIIS: error= 3.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96873252947 IErMin= 2 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-04 BMatP= 2.38D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: -0.472D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.470D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.71D-05 MaxDP=4.24D-03 DE=-4.16D-02 OVMax= 5.24D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.35D-05 CP: 9.99D-01 1.07D+00 E= -2856.96860599180 Delta-E= 0.000126537674 Rises=F Damp=F DIIS: error= 7.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96873252947 IErMin= 2 ErrMin= 3.60D-04 ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 5.14D-04 IDIUse=3 WtCom= 2.70D-01 WtEn= 7.30D-01 Coeff-Com: -0.464D-01 0.646D+00 0.400D+00 Coeff-En: 0.000D+00 0.556D+00 0.444D+00 Coeff: -0.125D-01 0.580D+00 0.432D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=3.55D-03 DE= 1.27D-04 OVMax= 4.80D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.04D-05 CP: 9.99D-01 1.09D+00 4.23D-01 E= -2856.96931241055 Delta-E= -0.000706418754 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96931241055 IErMin= 2 ErrMin= 3.60D-04 ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 5.14D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: -0.197D-01 0.227D+00 0.274D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.848D-01 0.915D+00 Coeff: -0.196D-01 0.226D+00 0.273D+00 0.520D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.33D-03 DE=-7.06D-04 OVMax= 1.99D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.57D-06 CP: 9.99D-01 1.09D+00 5.12D-01 6.56D-01 E= -2856.96938609846 Delta-E= -0.000073687903 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96938609846 IErMin= 5 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.637D-02 0.588D-01 0.124D+00 0.342D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.453D-01 0.955D+00 Coeff: -0.636D-02 0.587D-01 0.124D+00 0.342D+00 0.482D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=3.83D-04 DE=-7.37D-05 OVMax= 6.27D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96958880418 Delta-E= -0.000202705722 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96958880418 IErMin= 1 ErrMin= 7.13D-05 ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-06 BMatP= 7.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=3.83D-04 DE=-2.03D-04 OVMax= 3.66D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.96959432008 Delta-E= -0.000005515902 Rises=F Damp=F DIIS: error= 4.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96959432008 IErMin= 2 ErrMin= 4.69D-05 ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 7.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D+00 0.754D+00 Coeff: 0.246D+00 0.754D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=3.01D-04 DE=-5.52D-06 OVMax= 5.48D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.04D-06 CP: 1.00D+00 1.00D+00 E= -2856.96959324867 Delta-E= 0.000001071410 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96959432008 IErMin= 2 ErrMin= 4.69D-05 ErrMax= 7.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-02 0.572D+00 0.426D+00 Coeff: 0.227D-02 0.572D+00 0.426D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.05D-04 DE= 1.07D-06 OVMax= 3.56D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.35D-07 CP: 1.00D+00 1.01D+00 4.45D-01 E= -2856.96959564614 Delta-E= -0.000002397464 Rises=F Damp=F DIIS: error= 8.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96959564614 IErMin= 4 ErrMin= 8.59D-06 ErrMax= 8.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-08 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.338D+00 0.266D+00 0.401D+00 Coeff: -0.491D-02 0.338D+00 0.266D+00 0.401D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=3.00D-05 DE=-2.40D-06 OVMax= 3.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.01D+00 4.53D-01 5.31D-01 E= -2856.96959570037 Delta-E= -0.000000054237 Rises=F Damp=F DIIS: error= 9.23D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96959570037 IErMin= 5 ErrMin= 9.23D-07 ErrMax= 9.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 7.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.137D+00 0.109D+00 0.214D+00 0.543D+00 Coeff: -0.270D-02 0.137D+00 0.109D+00 0.214D+00 0.543D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=5.77D-06 DE=-5.42D-08 OVMax= 4.59D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.23D-08 CP: 1.00D+00 1.01D+00 4.51D-01 5.35D-01 7.23D-01 E= -2856.96959570244 Delta-E= -0.000000002070 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96959570244 IErMin= 6 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-03 0.333D-01 0.269D-01 0.614D-01 0.230D+00 0.649D+00 Coeff: -0.794D-03 0.333D-01 0.269D-01 0.614D-01 0.230D+00 0.649D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.89D-06 DE=-2.07D-09 OVMax= 2.54D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.01D+00 4.51D-01 5.38D-01 7.65D-01 CP: 8.80D-01 E= -2856.96959570241 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96959570244 IErMin= 6 ErrMin= 1.82D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-04-0.276D-02-0.203D-02 0.181D-02 0.529D-01 0.424D+00 Coeff-Com: 0.527D+00 Coeff: -0.293D-04-0.276D-02-0.203D-02 0.181D-02 0.529D-01 0.424D+00 Coeff: 0.527D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.60D-09 MaxDP=1.18D-06 DE= 2.91D-11 OVMax= 1.98D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.52D-09 CP: 1.00D+00 1.01D+00 4.52D-01 5.42D-01 7.75D-01 CP: 9.23D-01 6.29D-01 E= -2856.96959570246 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 6.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96959570246 IErMin= 8 ErrMin= 6.73D-08 ErrMax= 6.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-04-0.510D-02-0.399D-02-0.495D-02 0.104D-01 0.202D+00 Coeff-Com: 0.333D+00 0.469D+00 Coeff: 0.589D-04-0.510D-02-0.399D-02-0.495D-02 0.104D-01 0.202D+00 Coeff: 0.333D+00 0.469D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.00D-09 MaxDP=4.28D-07 DE=-4.37D-11 OVMax= 6.16D-07 SCF Done: E(RB3LYP) = -2856.96959570 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0086 KE= 2.832480101771D+03 PE=-2.217951311776D+04 EE= 8.746393288997D+03 Leave Link 502 at Sat Mar 29 13:17:07 2014, MaxMem= 1048576000 cpu: 1533.7 (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 13:17:08 2014, MaxMem= 1048576000 cpu: 8.7 (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 13:17:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:18:27 2014, MaxMem= 1048576000 cpu: 631.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.76457932D+00 5.25361094D-01-4.96853381D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191013 0.000181155 0.000307719 2 6 -0.000401528 -0.000090684 0.000502682 3 6 -0.000146826 0.000088138 -0.000080715 4 6 0.000166897 0.000288069 0.000012090 5 6 0.000028682 -0.000224674 -0.000116011 6 1 0.000069595 -0.000057435 -0.000085555 7 1 -0.000110287 0.000033600 0.000046826 8 1 -0.000045000 -0.000050768 0.000019986 9 1 -0.000005591 -0.000104315 -0.000009778 10 8 -0.000588425 -0.000225806 -0.000357119 11 8 0.000803979 0.000220540 -0.000074929 12 8 0.000172455 -0.000256447 -0.000122536 13 1 0.000091353 0.000126535 0.000068219 14 8 0.000071248 -0.000085210 0.000017670 15 1 -0.000075433 0.000039609 -0.000019831 16 6 0.000249590 0.000490865 -0.000180702 17 8 0.000354875 -0.000487038 -0.000141787 18 8 -0.000371203 0.000088691 0.000146783 19 6 -0.000252724 0.000075566 0.000315404 20 1 0.000056667 -0.000079305 -0.000006151 21 1 -0.000022330 0.000057913 -0.000124829 22 1 0.000117392 -0.000054933 -0.000071455 23 6 0.000768841 0.000099786 -0.000178799 24 6 0.000074833 0.000375854 0.000053911 25 6 0.000291186 -0.000040414 -0.000229549 26 6 -0.000045761 -0.000421749 0.000153628 27 6 -0.000185108 0.000528902 -0.000222875 28 1 0.000255161 -0.000082270 0.000163867 29 1 0.000085304 0.000104917 -0.000011097 30 1 -0.000177965 0.000048863 0.000055040 31 1 0.000315068 0.000015693 -0.000073611 32 1 0.000097208 0.000046674 -0.000054841 33 8 -0.000036832 -0.000393958 0.000387927 34 8 -0.000503168 -0.001150727 -0.000383665 35 8 -0.000401957 -0.000333171 0.000150022 36 1 0.000253735 0.000264515 0.000026529 37 8 0.000040857 -0.000173267 -0.000163733 38 1 -0.000315862 0.000299950 0.000203097 39 6 0.000711377 -0.000183897 0.000323371 40 8 -0.000181688 0.000021430 -0.000015322 41 8 -0.000491455 0.000053130 -0.000060974 42 6 -0.000127947 -0.000137395 -0.000206220 43 1 0.000043592 0.000056019 -0.000046158 44 1 0.000017787 0.000027784 0.000110010 45 1 -0.000015349 -0.000034457 0.000007534 46 6 0.000265290 -0.000045523 0.000223867 47 6 0.000227325 0.000022208 0.000419559 48 6 -0.000558558 -0.000366582 -0.000640722 49 6 0.000444430 0.001060853 -0.000529579 50 6 0.000081503 0.000063779 0.000137363 51 1 -0.000033066 -0.000225195 -0.000099697 52 1 0.000115690 -0.000032184 -0.000032093 53 1 -0.000421088 0.000348438 -0.000173398 54 1 -0.000074851 -0.000131266 -0.000106310 55 1 -0.000095085 0.000045426 -0.000002783 56 8 0.000223176 0.000571886 -0.000059799 57 8 -0.000202487 -0.000090912 -0.000125758 58 8 0.000243952 -0.000310371 0.000259194 59 1 -0.000107043 0.000056297 0.000013674 60 8 0.000503327 -0.000391487 0.000502774 61 1 -0.000896890 0.000283478 0.000019626 62 6 -0.000562512 -0.000011322 0.000288398 63 8 0.000238556 0.000055542 -0.000053994 64 8 0.000245035 0.000036413 -0.000072956 65 6 0.000049092 -0.000083312 -0.000113637 66 1 0.000014934 0.000045671 -0.000043874 67 1 -0.000075008 -0.000021168 0.000031531 68 1 0.000040596 0.000000686 0.000070401 69 6 -0.000256179 -0.000162290 0.000023450 70 6 0.000057506 -0.000018564 0.000114069 71 6 -0.000075318 0.000016699 0.000004904 72 6 -0.000243422 0.000098163 0.000418822 73 6 0.000297642 -0.000082463 -0.000285282 74 1 -0.000027908 -0.000012174 0.000155379 75 1 -0.000125986 0.000020179 -0.000048933 76 1 0.000055681 -0.000062382 0.000037108 77 1 -0.000085601 -0.000034157 0.000050534 78 1 -0.000004879 -0.000031798 -0.000072057 79 8 0.000152032 -0.000046998 -0.000019147 80 8 0.000019453 0.000080234 -0.000015130 81 1 0.000029329 -0.000078702 -0.000044707 82 8 -0.000034046 -0.000034940 -0.000000872 83 1 0.000030629 0.000044898 0.000018277 84 8 0.000191904 0.000086945 -0.000174040 85 1 0.000035059 -0.000044461 -0.000110270 86 6 -0.000138818 0.000654528 -0.000235557 87 8 0.000106519 -0.000138102 0.000043140 88 8 -0.000075924 -0.000302588 0.000250420 89 1 -0.000018220 0.000200337 -0.000055971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150727 RMS 0.000248197 Leave Link 716 at Sat Mar 29 13:18:27 2014, MaxMem= 1048576000 cpu: 0.3 (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 0.001159217 RMS 0.000203805 Search for a local minimum. Step number 53 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20380D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 42 41 45 44 48 47 50 51 52 53 DE= -5.86D-04 DEPred=-6.34D-04 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 8.4090D-02 1.4169D+00 Trust test= 9.25D-01 RLast= 4.72D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 ITU= 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00156 0.00242 0.00308 0.00337 0.00395 Eigenvalues --- 0.00460 0.00516 0.00561 0.00593 0.00624 Eigenvalues --- 0.00651 0.00733 0.00917 0.01004 0.01096 Eigenvalues --- 0.01136 0.01252 0.01276 0.01308 0.01340 Eigenvalues --- 0.01373 0.01409 0.01475 0.01496 0.01532 Eigenvalues --- 0.01552 0.01581 0.01648 0.01684 0.01862 Eigenvalues --- 0.02017 0.02076 0.02161 0.02211 0.02259 Eigenvalues --- 0.02385 0.02451 0.02749 0.02828 0.02995 Eigenvalues --- 0.03272 0.03364 0.03653 0.03763 0.03784 Eigenvalues --- 0.03852 0.04325 0.04345 0.04488 0.04558 Eigenvalues --- 0.04586 0.04652 0.04709 0.04739 0.04780 Eigenvalues --- 0.04881 0.04948 0.04969 0.04993 0.05081 Eigenvalues --- 0.05096 0.05118 0.05270 0.05316 0.05400 Eigenvalues --- 0.05481 0.05568 0.05691 0.05708 0.05861 Eigenvalues --- 0.05939 0.06002 0.06015 0.06243 0.06268 Eigenvalues --- 0.06476 0.06539 0.06635 0.06714 0.06777 Eigenvalues --- 0.06889 0.06961 0.06988 0.07085 0.07149 Eigenvalues --- 0.07279 0.07401 0.07484 0.07705 0.08130 Eigenvalues --- 0.08365 0.08638 0.08771 0.09133 0.09294 Eigenvalues --- 0.09685 0.09779 0.10052 0.10236 0.10242 Eigenvalues --- 0.10418 0.10689 0.10694 0.10751 0.11158 Eigenvalues --- 0.11533 0.11600 0.12277 0.12534 0.13197 Eigenvalues --- 0.13381 0.13984 0.15156 0.15650 0.15841 Eigenvalues --- 0.15873 0.15959 0.15961 0.15987 0.15998 Eigenvalues --- 0.16000 0.16003 0.16009 0.16018 0.16018 Eigenvalues --- 0.16044 0.16077 0.16105 0.16144 0.16227 Eigenvalues --- 0.16262 0.16390 0.16561 0.16744 0.17013 Eigenvalues --- 0.17113 0.17373 0.17733 0.17972 0.18547 Eigenvalues --- 0.19140 0.19405 0.19567 0.19838 0.20334 Eigenvalues --- 0.20578 0.20797 0.21213 0.21680 0.22278 Eigenvalues --- 0.22792 0.23481 0.23791 0.24213 0.24315 Eigenvalues --- 0.24924 0.24956 0.25016 0.25042 0.25091 Eigenvalues --- 0.25143 0.25392 0.25435 0.25905 0.26153 Eigenvalues --- 0.26326 0.26785 0.27047 0.27186 0.27388 Eigenvalues --- 0.27582 0.27685 0.27788 0.27921 0.28318 Eigenvalues --- 0.28448 0.28651 0.29328 0.29921 0.30351 Eigenvalues --- 0.30391 0.30464 0.30501 0.30529 0.30603 Eigenvalues --- 0.30630 0.30667 0.30727 0.30753 0.30818 Eigenvalues --- 0.30845 0.30876 0.30927 0.31091 0.31140 Eigenvalues --- 0.31180 0.31227 0.31501 0.31618 0.31665 Eigenvalues --- 0.31774 0.31791 0.31870 0.31935 0.31938 Eigenvalues --- 0.31947 0.31955 0.32361 0.32886 0.33018 Eigenvalues --- 0.33544 0.34144 0.34638 0.36881 0.37599 Eigenvalues --- 0.38568 0.38967 0.39143 0.40044 0.40466 Eigenvalues --- 0.40711 0.40875 0.41051 0.41161 0.41454 Eigenvalues --- 0.41785 0.42232 0.42572 0.42622 0.42948 Eigenvalues --- 0.43267 0.43687 0.44046 0.44300 0.44542 Eigenvalues --- 0.44832 0.46675 0.47221 0.48661 0.49774 Eigenvalues --- 0.50727 0.51800 0.52058 0.52673 0.52927 Eigenvalues --- 0.53296 0.53309 0.53432 0.53456 0.53840 Eigenvalues --- 0.54050 0.54119 0.54451 0.54721 0.55810 Eigenvalues --- 0.60750 0.70549 0.87764 0.89805 0.90132 Eigenvalues --- 0.90162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 RFO step: Lambda=-5.28081060D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 2.28D-04 SmlDif= 1.00D-05 RMS Error= 0.8394495965D-03 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.50515 -0.01463 0.14053 -0.63105 Iteration 1 RMS(Cart)= 0.08236433 RMS(Int)= 0.00222789 Iteration 2 RMS(Cart)= 0.00361974 RMS(Int)= 0.00004173 Iteration 3 RMS(Cart)= 0.00003608 RMS(Int)= 0.00002527 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002527 ITry= 1 IFail=0 DXMaxC= 3.48D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53445 -0.00004 0.00012 -0.00023 -0.00011 2.53434 R2 2.58167 0.00004 -0.00002 0.00075 0.00073 2.58240 R3 2.84898 -0.00012 0.00008 -0.00079 -0.00070 2.84828 R4 2.90491 -0.00004 -0.00006 0.00121 0.00114 2.90606 R5 2.07289 0.00008 0.00011 -0.00002 0.00008 2.07298 R6 2.69275 -0.00010 -0.00026 0.00020 -0.00006 2.69269 R7 2.67382 0.00084 -0.00076 0.00538 0.00461 2.67843 R8 2.89939 0.00003 -0.00052 0.00048 -0.00004 2.89935 R9 2.07781 0.00009 0.00009 0.00017 0.00027 2.07807 R10 2.66444 -0.00006 0.00004 0.00008 0.00012 2.66456 R11 2.83891 0.00012 -0.00037 0.00008 -0.00030 2.83862 R12 2.07587 0.00007 -0.00005 0.00011 0.00006 2.07592 R13 2.71633 0.00003 0.00083 0.00038 0.00121 2.71754 R14 2.04941 0.00004 -0.00002 0.00016 0.00014 2.04955 R15 2.71239 -0.00001 -0.00135 0.00178 0.00042 2.71281 R16 1.85005 0.00009 -0.00013 0.00035 0.00022 1.85027 R17 1.83312 0.00005 -0.00009 0.00048 0.00039 1.83351 R18 2.54524 0.00052 -0.00065 0.00210 0.00145 2.54668 R19 2.28714 0.00038 -0.00007 0.00098 0.00091 2.28806 R20 2.72584 -0.00011 -0.00053 0.00053 0.00000 2.72584 R21 2.06304 0.00007 -0.00003 0.00030 0.00028 2.06332 R22 2.06712 0.00011 -0.00001 0.00016 0.00016 2.06728 R23 2.05888 0.00011 0.00021 0.00018 0.00039 2.05927 R24 2.90708 0.00042 0.00104 0.00224 0.00328 2.91036 R25 2.06821 0.00027 0.00065 0.00156 0.00222 2.07042 R26 2.70461 -0.00040 -0.00007 -0.00264 -0.00271 2.70190 R27 2.87694 0.00016 0.00060 0.00022 0.00082 2.87776 R28 2.92421 -0.00009 -0.00084 -0.00061 -0.00146 2.92275 R29 2.06521 0.00009 -0.00047 -0.00014 -0.00061 2.06460 R30 2.66546 -0.00013 -0.00006 -0.00008 -0.00014 2.66531 R31 2.68849 -0.00098 0.00176 -0.00031 0.00145 2.68994 R32 2.89748 0.00000 0.00070 -0.00178 -0.00108 2.89640 R33 2.07530 0.00012 -0.00030 0.00067 0.00037 2.07567 R34 2.68423 0.00017 -0.00031 0.00064 0.00032 2.68456 R35 2.95965 -0.00036 -0.00031 -0.00109 -0.00140 2.95825 R36 2.06438 0.00016 -0.00014 0.00093 0.00079 2.06517 R37 2.70595 0.00007 0.00053 0.00042 0.00095 2.70690 R38 2.05481 -0.00020 0.00047 -0.00084 -0.00037 2.05444 R39 2.71725 -0.00076 0.00265 -0.00005 0.00260 2.71984 R40 1.83418 0.00026 -0.00080 0.00334 0.00254 1.83672 R41 1.84168 -0.00034 0.00022 -0.00072 -0.00050 1.84118 R42 2.52641 0.00003 -0.00017 -0.00010 -0.00026 2.52615 R43 2.29264 0.00024 0.00004 -0.00015 -0.00012 2.29252 R44 2.72180 0.00014 0.00065 -0.00015 0.00051 2.72231 R45 2.05912 0.00006 0.00001 0.00007 0.00008 2.05921 R46 2.06471 0.00006 -0.00002 0.00024 0.00022 2.06493 R47 2.06502 0.00002 0.00006 -0.00008 -0.00002 2.06499 R48 2.90259 0.00014 -0.00114 0.00044 -0.00069 2.90190 R49 2.07501 0.00010 0.00061 0.00082 0.00143 2.07645 R50 2.69933 -0.00024 -0.00340 -0.00260 -0.00601 2.69332 R51 2.87544 0.00004 0.00066 -0.00106 -0.00040 2.87505 R52 2.92984 0.00047 -0.00070 0.00050 -0.00020 2.92964 R53 2.06422 -0.00002 -0.00015 -0.00014 -0.00029 2.06393 R54 2.69523 0.00003 -0.00108 -0.00067 -0.00177 2.69347 R55 2.66226 -0.00026 0.00139 0.00098 0.00237 2.66463 R56 2.89516 0.00002 -0.00212 -0.00099 -0.00311 2.89205 R57 2.07482 0.00002 0.00014 -0.00017 -0.00003 2.07479 R58 2.67618 -0.00023 0.00046 -0.00156 -0.00110 2.67508 R59 2.96067 -0.00102 -0.00113 -0.00461 -0.00572 2.95495 R60 2.06954 0.00018 0.00170 0.00135 0.00305 2.07260 R61 2.68376 0.00064 -0.00041 -0.00151 -0.00192 2.68184 R62 2.06245 0.00010 -0.00043 0.00011 -0.00032 2.06214 R63 2.69950 -0.00006 -0.00006 0.00002 -0.00004 2.69946 R64 1.83965 -0.00012 -0.00038 -0.00104 -0.00142 1.83823 R65 1.83636 0.00060 0.00045 0.00283 0.00328 1.83964 R66 2.53815 0.00008 -0.00063 0.00027 -0.00036 2.53779 R67 2.28960 -0.00007 0.00085 -0.00036 0.00049 2.29009 R68 2.72660 -0.00006 0.00001 -0.00043 -0.00042 2.72618 R69 2.06442 0.00006 0.00003 0.00014 0.00017 2.06459 R70 2.06418 0.00007 0.00005 0.00016 0.00021 2.06440 R71 2.05878 0.00008 0.00005 0.00019 0.00024 2.05902 R72 2.92580 -0.00035 -0.00015 -0.00156 -0.00171 2.92409 R73 2.07136 0.00009 0.00019 0.00004 0.00023 2.07159 R74 2.70418 0.00005 0.00021 0.00005 0.00026 2.70444 R75 2.92226 -0.00022 -0.00046 -0.00271 -0.00318 2.91908 R76 2.91627 0.00007 0.00035 -0.00004 0.00031 2.91658 R77 2.07111 0.00006 -0.00004 0.00036 0.00032 2.07143 R78 2.75495 -0.00002 -0.00017 0.00042 0.00026 2.75521 R79 2.59448 0.00006 0.00010 0.00036 0.00046 2.59495 R80 2.90761 0.00003 -0.00029 -0.00036 -0.00066 2.90696 R81 2.07566 0.00013 -0.00010 0.00070 0.00060 2.07626 R82 2.69077 0.00001 -0.00003 0.00021 0.00018 2.69095 R83 2.90124 0.00014 0.00055 0.00023 0.00079 2.90203 R84 2.07138 0.00008 0.00005 0.00015 0.00020 2.07158 R85 2.67340 -0.00031 -0.00014 -0.00077 -0.00091 2.67249 R86 2.07108 0.00008 0.00003 0.00031 0.00034 2.07142 R87 1.84420 -0.00006 0.00011 -0.00059 -0.00047 1.84372 R88 1.83474 0.00002 -0.00004 0.00038 0.00034 1.83508 R89 1.85081 0.00002 0.00006 0.00019 0.00025 1.85105 R90 2.53262 0.00007 0.00083 0.00083 0.00165 2.53427 R91 2.28528 0.00026 -0.00044 0.00023 -0.00021 2.28507 R92 1.85816 0.00012 -0.00005 -0.00006 -0.00011 1.85805 A1 2.16748 -0.00010 0.00020 -0.00008 0.00011 2.16759 A2 2.11465 0.00022 -0.00029 -0.00009 -0.00038 2.11427 A3 2.00051 -0.00012 0.00009 0.00031 0.00041 2.00092 A4 1.88734 0.00024 -0.00015 -0.00027 -0.00042 1.88692 A5 1.95381 -0.00008 0.00061 -0.00053 0.00007 1.95389 A6 1.98675 -0.00089 0.00069 -0.00145 -0.00077 1.98598 A7 1.89271 -0.00021 0.00016 -0.00017 -0.00001 1.89270 A8 1.84455 0.00014 -0.00034 -0.00230 -0.00264 1.84191 A9 1.89353 0.00083 -0.00103 0.00461 0.00358 1.89711 A10 1.88912 0.00007 -0.00005 0.00075 0.00070 1.88982 A11 1.87098 0.00001 -0.00014 -0.00046 -0.00059 1.87038 A12 1.97518 -0.00023 0.00033 -0.00071 -0.00038 1.97479 A13 1.88203 -0.00002 0.00029 0.00016 0.00045 1.88247 A14 1.88716 0.00015 -0.00034 -0.00090 -0.00124 1.88591 A15 1.95635 0.00003 -0.00009 0.00122 0.00113 1.95748 A16 1.92715 0.00007 0.00019 -0.00051 -0.00031 1.92683 A17 1.87383 0.00009 -0.00030 0.00153 0.00124 1.87507 A18 1.85350 -0.00008 0.00026 -0.00027 -0.00001 1.85349 A19 1.91621 -0.00002 0.00091 -0.00008 0.00083 1.91705 A20 1.96393 -0.00006 -0.00096 0.00001 -0.00095 1.96298 A21 1.92632 0.00001 -0.00012 -0.00062 -0.00074 1.92559 A22 2.12323 -0.00004 -0.00015 0.00026 0.00012 2.12334 A23 2.05817 -0.00001 0.00021 -0.00033 -0.00012 2.05805 A24 2.10123 0.00005 -0.00003 0.00004 0.00001 2.10124 A25 2.03580 0.00020 -0.00021 0.00135 0.00113 2.03693 A26 2.11022 0.00116 -0.00028 0.00461 0.00433 2.11455 A27 1.86475 0.00026 0.00009 0.00134 0.00143 1.86617 A28 1.88050 0.00001 -0.00027 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D138 1.54248 -0.00005 -0.00847 -0.00231 -0.01078 1.53170 D139 -0.51276 -0.00008 -0.00981 -0.00223 -0.01206 -0.52481 D140 -2.64475 0.00009 -0.00928 -0.00021 -0.00951 -2.65426 D141 -0.49877 -0.00006 -0.00990 -0.00440 -0.01429 -0.51306 D142 -2.55401 -0.00009 -0.01124 -0.00432 -0.01556 -2.56957 D143 1.59718 0.00007 -0.01071 -0.00230 -0.01302 1.58416 D144 -2.62521 0.00007 -0.01056 -0.00246 -0.01299 -2.63821 D145 1.60273 0.00004 -0.01190 -0.00239 -0.01427 1.58847 D146 -0.52926 0.00021 -0.01137 -0.00037 -0.01173 -0.54098 D147 -0.61848 0.00025 0.01538 0.01240 0.02785 -0.59063 D148 -2.72199 0.00014 0.01509 0.01078 0.02592 -2.69607 D149 1.48292 0.00019 0.01393 0.01211 0.02607 1.50899 D150 -2.47251 -0.00019 -0.00687 -0.00824 -0.01518 -2.48769 D151 -0.35710 -0.00005 -0.00995 -0.00902 -0.01897 -0.37607 D152 1.65457 -0.00020 -0.00870 -0.01115 -0.01977 1.63479 D153 1.00226 -0.00015 -0.00436 -0.00433 -0.00874 0.99352 D154 3.09009 -0.00016 -0.00615 -0.00312 -0.00929 3.08080 D155 -1.12379 -0.00017 0.00216 -0.00151 0.00062 -1.12318 D156 3.04630 -0.00008 -0.00409 -0.00665 -0.01077 3.03553 D157 -1.14905 -0.00009 -0.00588 -0.00544 -0.01132 -1.16037 D158 0.92025 -0.00010 0.00243 -0.00382 -0.00141 0.91884 D159 -1.14266 -0.00004 -0.00360 -0.00576 -0.00938 -1.15203 D160 0.94517 -0.00005 -0.00539 -0.00455 -0.00993 0.93525 D161 3.01447 -0.00006 0.00292 -0.00293 -0.00002 3.01445 D162 1.09745 0.00008 -0.00412 -0.00534 -0.00941 1.08804 D163 -3.06569 -0.00015 -0.00412 -0.00627 -0.01042 -3.07611 D164 -0.99924 0.00006 -0.00306 -0.00317 -0.00624 -1.00548 D165 -2.48929 0.00000 0.00511 -0.00062 0.00455 -2.48474 D166 -0.40737 0.00004 0.00921 0.00373 0.01295 -0.39442 D167 1.69446 0.00018 0.01105 0.00437 0.01542 1.70988 D168 1.70511 -0.00016 0.00578 -0.00724 -0.00143 1.70368 D169 -2.49615 -0.00012 0.00988 -0.00289 0.00697 -2.48918 D170 -0.39432 0.00002 0.01172 -0.00225 0.00944 -0.38487 D171 -0.40685 0.00008 -0.00626 -0.00768 -0.01391 -0.42075 D172 1.67508 0.00011 -0.00216 -0.00333 -0.00551 1.66957 D173 -2.50627 0.00025 -0.00032 -0.00268 -0.00304 -2.50931 D174 2.27114 0.00045 0.13969 0.06880 0.20856 2.47970 D175 0.15203 0.00025 0.14550 0.06855 0.21407 0.36610 D176 -1.95129 0.00055 0.14097 0.07197 0.21286 -1.73843 D177 2.71542 0.00004 0.00584 0.01041 0.01625 2.73167 D178 -1.48965 0.00005 0.00369 0.01131 0.01498 -1.47467 D179 0.63441 -0.00001 0.00502 0.01221 0.01722 0.65164 D180 3.10459 -0.00013 -0.00249 -0.00112 -0.00361 3.10098 D181 0.01205 0.00014 -0.00092 0.00002 -0.00090 0.01115 D182 -1.06603 0.00001 -0.00018 0.00038 0.00020 -1.06583 D183 1.04050 0.00003 -0.00014 0.00046 0.00032 1.04083 D184 3.12743 -0.00002 -0.00019 0.00004 -0.00014 3.12729 D185 -2.58759 -0.00002 -0.00513 0.00814 0.00300 -2.58459 D186 1.57820 0.00002 -0.00467 0.00612 0.00145 1.57964 D187 -0.50789 -0.00003 -0.00457 0.00567 0.00109 -0.50680 D188 1.67563 -0.00003 -0.00459 0.00477 0.00019 1.67581 D189 -0.44177 0.00002 -0.00414 0.00276 -0.00137 -0.44314 D190 -2.52786 -0.00003 -0.00403 0.00230 -0.00173 -2.52958 D191 -0.53050 0.00004 -0.00502 0.00765 0.00264 -0.52786 D192 -2.64789 0.00008 -0.00456 0.00564 0.00108 -2.64681 D193 1.54920 0.00003 -0.00446 0.00518 0.00073 1.54993 D194 -0.67359 0.00000 0.00259 -0.00149 0.00111 -0.67249 D195 -2.72483 -0.00002 0.00270 -0.00159 0.00111 -2.72372 D196 1.56054 -0.00014 0.00328 -0.00703 -0.00375 1.55678 D197 2.46097 -0.00003 0.00292 -0.01269 -0.00977 2.45120 D198 -0.70542 -0.00017 0.00469 -0.02282 -0.01813 -0.72355 D199 -1.75220 -0.00005 0.00322 -0.01578 -0.01257 -1.76477 D200 1.36459 -0.00020 0.00499 -0.02591 -0.02092 1.34367 D201 0.22587 -0.00004 0.00239 -0.00973 -0.00734 0.21853 D202 -2.94052 -0.00019 0.00416 -0.01986 -0.01570 -2.95622 D203 1.60734 0.00001 0.00247 0.00691 0.00938 1.61672 D204 -0.48950 0.00001 0.00226 0.00716 0.00941 -0.48008 D205 -2.56293 0.00000 0.00215 0.00659 0.00873 -2.55420 D206 -0.45697 0.00003 0.00238 0.00648 0.00886 -0.44811 D207 -2.55380 0.00003 0.00216 0.00673 0.00889 -2.54491 D208 1.65595 0.00003 0.00205 0.00616 0.00821 1.66416 D209 -2.56056 0.00001 0.00264 0.00544 0.00807 -2.55248 D210 1.62580 0.00001 0.00242 0.00568 0.00811 1.63390 D211 -0.44764 0.00000 0.00231 0.00511 0.00742 -0.44022 D212 1.16905 -0.00005 -0.00165 -0.00310 -0.00476 1.16429 D213 -0.91992 -0.00004 -0.00161 -0.00235 -0.00396 -0.92389 D214 -2.95852 0.00003 -0.00211 -0.00088 -0.00300 -2.96151 D215 0.57552 0.00006 -0.00193 0.00107 -0.00086 0.57465 D216 2.70992 0.00006 -0.00192 -0.00086 -0.00278 2.70713 D217 -1.53834 0.00000 -0.00146 -0.00167 -0.00313 -1.54147 D218 -0.61428 0.00001 -0.00420 -0.00544 -0.00964 -0.62392 D219 1.41608 -0.00002 -0.00492 -0.00600 -0.01092 1.40516 D220 -2.85985 -0.00001 -0.00519 -0.00616 -0.01134 -2.87119 D221 1.47556 0.00001 -0.00396 -0.00538 -0.00933 1.46622 D222 -2.77727 -0.00002 -0.00468 -0.00593 -0.01062 -2.78789 D223 -0.77001 -0.00001 -0.00495 -0.00609 -0.01104 -0.78105 D224 -2.69638 0.00002 -0.00408 -0.00522 -0.00930 -2.70567 D225 -0.66601 0.00000 -0.00480 -0.00578 -0.01058 -0.67659 D226 1.34124 0.00000 -0.00507 -0.00593 -0.01100 1.33024 D227 -2.94092 0.00000 0.00631 0.00426 0.01059 -2.93034 D228 -0.81656 -0.00001 0.00595 0.00356 0.00950 -0.80706 D229 1.28595 0.00000 0.00599 0.00354 0.00953 1.29548 D230 -1.00039 0.00001 0.00561 0.00242 0.00803 -0.99236 D231 1.08568 -0.00001 0.00497 0.00123 0.00620 1.09189 D232 -3.11759 0.00007 0.00467 0.00192 0.00659 -3.11101 D233 -3.02773 -0.00002 0.00636 0.00239 0.00875 -3.01898 D234 -0.94166 -0.00004 0.00572 0.00120 0.00692 -0.93474 D235 1.13825 0.00004 0.00542 0.00188 0.00731 1.14556 D236 1.21335 -0.00014 0.00594 0.00098 0.00692 1.22028 D237 -2.98376 -0.00016 0.00531 -0.00021 0.00510 -2.97867 D238 -0.90385 -0.00007 0.00501 0.00048 0.00548 -0.89837 D239 1.10760 -0.00004 0.00366 0.00427 0.00793 1.11553 D240 -1.10067 0.00007 0.00408 0.00521 0.00929 -1.09138 D241 3.12671 -0.00001 0.00353 0.00427 0.00780 3.13451 D242 -0.01066 -0.00023 -0.00003 -0.00184 -0.00187 -0.01253 D243 -3.12772 -0.00008 -0.00178 0.00827 0.00650 -3.12122 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.348279 0.001800 NO RMS Displacement 0.082915 0.001200 NO Predicted change in Energy=-1.498027D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:18:28 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.582198 -0.132068 0.890900 2 6 0 -5.988731 0.070866 -0.860606 3 6 0 -6.644447 1.410971 -1.233488 4 6 0 -8.163830 1.262247 -1.080710 5 6 0 -8.495504 0.582300 0.217003 6 1 0 -6.428631 1.593282 -2.296248 7 1 0 -8.596323 2.271975 -1.093731 8 1 0 -9.482646 0.685968 0.654165 9 1 0 -6.373426 -0.698220 -1.541682 10 8 0 -6.293399 -0.317470 0.476082 11 8 0 -4.581385 0.056780 -1.028251 12 8 0 -6.225468 2.479818 -0.414833 13 1 0 -5.339636 2.751197 -0.731592 14 8 0 -8.610467 0.512690 -2.223819 15 1 0 -9.483710 0.145717 -2.013661 16 6 0 -7.913428 -0.768207 2.216568 17 8 0 -7.282951 -1.900481 2.586171 18 8 0 -8.727072 -0.261745 2.956489 19 6 0 -6.669153 -2.807071 1.647014 20 1 0 -6.717144 -3.784841 2.130568 21 1 0 -7.228857 -2.842287 0.707743 22 1 0 -5.632855 -2.535882 1.446943 23 6 0 -2.448203 -0.577042 -0.166363 24 6 0 -0.937164 1.216261 -0.533576 25 6 0 -1.805269 1.963814 0.505505 26 6 0 -3.287179 1.795484 0.152218 27 6 0 -3.699030 0.286897 0.080497 28 1 0 -1.940545 -0.723354 0.793461 29 1 0 -1.551379 3.031461 0.459207 30 1 0 -3.887477 2.299022 0.914051 31 1 0 -4.173908 -0.019567 1.009202 32 1 0 -0.698562 1.861762 -1.382129 33 8 0 -1.580836 0.089812 -1.086832 34 8 0 0.269336 0.860743 0.132901 35 8 0 -1.639159 1.459092 1.822998 36 1 0 -0.688323 1.500192 2.020249 37 8 0 -3.534851 2.459972 -1.092359 38 1 0 -3.626550 1.759026 -1.762840 39 6 0 -2.820127 -1.968799 -0.660072 40 8 0 -2.191447 -2.323766 -1.785124 41 8 0 -3.582844 -2.681615 -0.042105 42 6 0 -2.488601 -3.650146 -2.262300 43 1 0 -1.892749 -3.771291 -3.166566 44 1 0 -2.211325 -4.394499 -1.511914 45 1 0 -3.554207 -3.743787 -2.485486 46 6 0 2.630455 0.926629 -0.428658 47 6 0 3.664412 -0.965040 0.559145 48 6 0 2.782969 -1.777744 -0.423708 49 6 0 1.340952 -1.267243 -0.377686 50 6 0 1.274546 0.260528 -0.704250 51 1 0 3.278980 0.718790 -1.290978 52 1 0 2.794826 -2.821567 -0.083493 53 1 0 0.743073 -1.807952 -1.121382 54 1 0 1.009659 0.406699 -1.752707 55 1 0 3.638995 -1.408981 1.556710 56 8 0 3.211627 0.373035 0.749092 57 8 0 4.977593 -0.962206 0.045503 58 8 0 3.234367 -1.680162 -1.761845 59 1 0 4.127657 -2.064910 -1.777505 60 8 0 0.864817 -1.536964 0.931734 61 1 0 0.310570 -0.775109 1.176838 62 6 0 2.515401 2.440262 -0.326851 63 8 0 3.337376 2.963685 0.597201 64 8 0 1.794358 3.092514 -1.050235 65 6 0 3.310241 4.402230 0.702290 66 1 0 3.615437 4.857758 -0.242684 67 1 0 2.304545 4.744058 0.957504 68 1 0 4.014450 4.646747 1.496961 69 6 0 7.293867 -1.620645 0.267139 70 6 0 7.530047 0.578440 -0.712420 71 6 0 6.788626 1.297675 0.434336 72 6 0 6.419141 0.320721 1.563668 73 6 0 6.047469 -1.053466 0.987642 74 1 0 7.866023 -2.206346 0.996061 75 1 0 5.869892 1.743806 0.029294 76 1 0 7.320091 0.182378 2.172664 77 1 0 5.756199 -1.731663 1.798046 78 1 0 6.814398 0.251806 -1.475773 79 8 0 8.196458 -0.607130 -0.187002 80 8 0 8.476040 1.365486 -1.321761 81 1 0 8.838920 1.950362 -0.630282 82 8 0 7.650377 2.319835 0.924556 83 1 0 7.268981 2.637309 1.759271 84 8 0 5.452407 0.882425 2.429657 85 1 0 4.631700 1.026459 1.914696 86 6 0 6.937301 -2.576012 -0.893148 87 8 0 7.728023 -2.425867 -1.965858 88 8 0 6.057888 -3.403819 -0.833570 89 1 0 8.362291 -1.706513 -1.749095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1359134 0.0219895 0.0207156 Leave Link 202 at Sat Mar 29 13:18:28 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 7735.0223492950 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 13:18:28 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 695 696 705 710 715 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:18:33 2014, MaxMem= 1048576000 cpu: 40.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:18:33 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.005016 -0.005015 0.007776 Rot= 1.000000 0.000450 0.000170 -0.000388 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= -2856.86132132736 Leave Link 401 at Sat Mar 29 13:18:45 2014, MaxMem= 1048576000 cpu: 91.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.93948390951 DIIS: error= 2.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93948390951 IErMin= 1 ErrMin= 2.28D-03 ErrMax= 2.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.63D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.368 Goal= None Shift= 0.000 GapD= 1.368 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.67D-04 MaxDP=3.14D-02 OVMax= 2.92D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.67D-04 CP: 1.00D+00 E= -2856.96893766417 Delta-E= -0.029453754662 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96893766417 IErMin= 2 ErrMin= 3.74D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-04 BMatP= 1.63D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: -0.459D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.458D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.81D-05 MaxDP=6.44D-03 DE=-2.95D-02 OVMax= 5.17D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.50D-05 CP: 1.00D+00 1.07D+00 E= -2856.96892330652 Delta-E= 0.000014357658 Rises=F Damp=F DIIS: error= 5.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96893766417 IErMin= 2 ErrMin= 3.74D-04 ErrMax= 5.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-04 BMatP= 4.02D-04 IDIUse=3 WtCom= 3.01D-01 WtEn= 6.99D-01 Coeff-Com: -0.472D-01 0.624D+00 0.423D+00 Coeff-En: 0.000D+00 0.509D+00 0.491D+00 Coeff: -0.142D-01 0.544D+00 0.470D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.71D-05 MaxDP=3.95D-03 DE= 1.44D-05 OVMax= 3.69D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 1.09D+00 4.09D-01 E= -2856.96938151729 Delta-E= -0.000458210774 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96938151729 IErMin= 4 ErrMin= 3.44D-04 ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-05 BMatP= 4.02D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 Coeff-Com: -0.204D-01 0.225D+00 0.296D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.108D+00 0.892D+00 Coeff: -0.203D-01 0.224D+00 0.296D+00 0.500D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.21D-03 DE=-4.58D-04 OVMax= 1.75D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.50D-06 CP: 1.00D+00 1.09D+00 5.29D-01 6.31D-01 E= -2856.96944201934 Delta-E= -0.000060502054 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96944201934 IErMin= 5 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-06 BMatP= 8.94D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.635D-02 0.559D-01 0.136D+00 0.343D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.513D-01 0.949D+00 Coeff: -0.634D-02 0.558D-01 0.136D+00 0.343D+00 0.471D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=4.06D-04 DE=-6.05D-05 OVMax= 5.22D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96960432551 Delta-E= -0.000162306171 Rises=F Damp=F DIIS: error= 9.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96960432551 IErMin= 1 ErrMin= 9.58D-05 ErrMax= 9.58D-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= 0.201 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=4.06D-04 DE=-1.62D-04 OVMax= 2.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.96960985216 Delta-E= -0.000005526641 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96960985216 IErMin= 2 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 7.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D+00 0.764D+00 Coeff: 0.236D+00 0.764D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=3.37D-04 DE=-5.53D-06 OVMax= 4.56D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 9.98D-01 E= -2856.96960857396 Delta-E= 0.000001278191 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96960985216 IErMin= 2 ErrMin= 4.22D-05 ErrMax= 6.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 1.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-02 0.585D+00 0.413D+00 Coeff: 0.185D-02 0.585D+00 0.413D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.24D-04 DE= 1.28D-06 OVMax= 3.25D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.35D-07 CP: 1.00D+00 1.01D+00 4.26D-01 E= -2856.96961112738 Delta-E= -0.000002553419 Rises=F Damp=F DIIS: error= 5.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96961112738 IErMin= 4 ErrMin= 5.94D-06 ErrMax= 5.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-08 BMatP= 1.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-02 0.343D+00 0.257D+00 0.405D+00 Coeff: -0.513D-02 0.343D+00 0.257D+00 0.405D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=2.25D-05 DE=-2.55D-06 OVMax= 4.37D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.01D+00 4.34D-01 4.98D-01 E= -2856.96961118204 Delta-E= -0.000000054655 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96961118204 IErMin= 5 ErrMin= 7.36D-07 ErrMax= 7.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 7.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02 0.138D+00 0.105D+00 0.208D+00 0.552D+00 Coeff: -0.266D-02 0.138D+00 0.105D+00 0.208D+00 0.552D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=4.01D-06 DE=-5.47D-08 OVMax= 6.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.96D-08 CP: 1.00D+00 1.01D+00 4.32D-01 5.02D-01 7.62D-01 E= -2856.96961118375 Delta-E= -0.000000001708 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96961118375 IErMin= 6 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-03 0.323D-01 0.249D-01 0.588D-01 0.249D+00 0.635D+00 Coeff: -0.739D-03 0.323D-01 0.249D-01 0.588D-01 0.249D+00 0.635D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=1.47D-06 DE=-1.71D-09 OVMax= 1.93D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.01D+00 4.33D-01 5.10D-01 7.94D-01 CP: 8.67D-01 E= -2856.96961118384 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96961118384 IErMin= 6 ErrMin= 2.40D-07 ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-04-0.122D-02-0.653D-03 0.474D-02 0.701D-01 0.391D+00 Coeff-Com: 0.536D+00 Coeff: -0.569D-04-0.122D-02-0.653D-03 0.474D-02 0.701D-01 0.391D+00 Coeff: 0.536D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.17D-09 MaxDP=1.06D-06 DE=-9.28D-11 OVMax= 1.39D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.70D-09 CP: 1.00D+00 1.01D+00 4.33D-01 5.12D-01 8.04D-01 CP: 8.99D-01 6.46D-01 E= -2856.96961118370 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96961118384 IErMin= 8 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-12 BMatP= 3.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-04-0.482D-02-0.351D-02-0.412D-02 0.157D-01 0.181D+00 Coeff-Com: 0.362D+00 0.454D+00 Coeff: 0.511D-04-0.482D-02-0.351D-02-0.412D-02 0.157D-01 0.181D+00 Coeff: 0.362D+00 0.454D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.13D-09 MaxDP=3.77D-07 DE= 1.38D-10 OVMax= 5.49D-07 SCF Done: E(RB3LYP) = -2856.96961118 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0086 KE= 2.832477269756D+03 PE=-2.216218726632D+04 EE= 8.737718036084D+03 Leave Link 502 at Sat Mar 29 13:23:21 2014, MaxMem= 1048576000 cpu: 2202.0 (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 13:23:22 2014, MaxMem= 1048576000 cpu: 6.2 (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 13:23:22 2014, MaxMem= 1048576000 cpu: 0.3 (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 13:24:45 2014, MaxMem= 1048576000 cpu: 657.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.56639494D+00 6.22978069D-01-5.89138834D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104948 -0.000036912 -0.000286531 2 6 -0.000112976 0.000084695 0.000286587 3 6 -0.000029096 0.000189330 0.000187329 4 6 -0.000023291 -0.000203365 -0.000412137 5 6 0.000003971 -0.000051041 0.000053352 6 1 0.000019226 0.000031181 0.000009920 7 1 0.000054938 0.000005610 0.000102415 8 1 0.000021845 0.000053234 0.000024419 9 1 0.000141798 -0.000066272 0.000052118 10 8 0.000543513 -0.000021712 -0.000162963 11 8 0.000054005 0.000019117 0.000032604 12 8 -0.000109906 -0.000093267 -0.000068984 13 1 -0.000053445 0.000011137 -0.000000607 14 8 0.000023568 -0.000035405 0.000206753 15 1 0.000073584 0.000128055 -0.000092628 16 6 0.000041539 0.000373524 0.000500722 17 8 0.000001159 0.000065981 -0.000092880 18 8 0.000333159 -0.000491525 -0.000364911 19 6 -0.000206715 0.000307997 0.000258660 20 1 0.000012561 0.000034671 -0.000068924 21 1 -0.000009632 -0.000118650 -0.000134110 22 1 0.000112819 -0.000030796 -0.000033396 23 6 0.000042040 0.000406158 -0.000473487 24 6 0.001611633 0.000513208 0.000915265 25 6 -0.000394339 0.000196301 -0.000329485 26 6 -0.000106930 0.000231126 -0.000331353 27 6 -0.000503122 -0.000080730 0.000357560 28 1 -0.000303931 0.000066054 -0.000029582 29 1 0.000019654 -0.000133492 0.000003553 30 1 0.000033151 -0.000237247 0.000036403 31 1 -0.000206641 -0.000038787 0.000136135 32 1 -0.000229884 -0.000069514 -0.000102575 33 8 -0.000378086 -0.000552882 -0.000184871 34 8 -0.000753867 0.000288496 -0.001376643 35 8 0.001397927 -0.000001379 0.000456259 36 1 -0.000929757 -0.000282127 -0.000192224 37 8 0.000259983 0.000052031 0.000105561 38 1 -0.000114617 -0.000137861 -0.000260472 39 6 0.000702966 -0.000630857 0.000017780 40 8 -0.000176920 0.000392949 -0.000078935 41 8 -0.000599918 0.000078255 0.000077497 42 6 0.000081208 -0.000094248 0.000084582 43 1 0.000003158 0.000001752 0.000014765 44 1 -0.000028866 -0.000044754 -0.000054407 45 1 -0.000029079 0.000065945 0.000037642 46 6 -0.000546906 -0.000054680 -0.000851986 47 6 0.001237879 0.000055967 -0.000006983 48 6 -0.000602121 -0.000115724 -0.000703972 49 6 0.000480961 -0.000428720 0.000405857 50 6 -0.000861599 0.000493193 0.001089537 51 1 0.000029125 -0.000009118 -0.000021053 52 1 -0.000139720 0.000019191 0.000054023 53 1 -0.000056570 -0.000054079 0.000107897 54 1 0.000174924 0.000098993 -0.000158224 55 1 0.000038531 -0.000049892 0.000024795 56 8 -0.000211659 -0.000229131 0.000913350 57 8 -0.000842214 0.000017229 0.000283406 58 8 -0.000119831 0.000182208 0.000084230 59 1 0.000410948 -0.000102807 -0.000161885 60 8 -0.000767266 -0.000290388 0.000130600 61 1 0.001098050 0.000124849 -0.000057070 62 6 -0.000468613 0.000005842 0.000233649 63 8 0.000203950 0.000204463 -0.000048053 64 8 0.000185709 0.000057316 -0.000081458 65 6 -0.000068785 0.000019639 -0.000004276 66 1 0.000020364 -0.000007656 0.000013861 67 1 0.000011264 0.000014561 0.000023263 68 1 -0.000015507 0.000009711 -0.000022702 69 6 -0.000403226 0.000427820 0.000087997 70 6 -0.000091887 0.000039553 -0.000136030 71 6 0.000027809 0.000037724 -0.000109276 72 6 -0.000220413 0.000211013 0.000079268 73 6 0.000116820 0.000026252 0.000138539 74 1 0.000216137 0.000066127 -0.000248079 75 1 0.000248190 -0.000001866 0.000103715 76 1 -0.000000979 -0.000072612 0.000001307 77 1 -0.000022518 0.000008869 0.000012471 78 1 0.000103819 -0.000087288 -0.000042373 79 8 0.000081070 -0.000013514 0.000194856 80 8 -0.000164273 -0.000040742 -0.000086340 81 1 0.000102130 0.000044957 0.000140677 82 8 -0.000038885 0.000068024 0.000156740 83 1 0.000035914 -0.000064782 -0.000063683 84 8 0.000067813 -0.000185458 0.000089505 85 1 0.000175000 0.000331438 -0.000103402 86 6 0.000965689 -0.000628682 -0.000027020 87 8 -0.000619570 -0.000235799 0.000004281 88 8 0.000004637 -0.000076089 -0.000395545 89 1 0.000042374 0.000040107 0.000129808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611633 RMS 0.000328803 Leave Link 716 at Sat Mar 29 13:24:45 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262291 RMS 0.000230061 Search for a local minimum. Step number 54 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23006D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 48 51 52 53 54 DE= -1.55D-05 DEPred=-1.50D-04 R= 1.03D-01 Trust test= 1.03D-01 RLast= 4.31D-01 DXMaxT set to 8.41D-02 ITU= 0 1 -1 1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 ITU= 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00177 0.00237 0.00323 0.00335 0.00397 Eigenvalues --- 0.00460 0.00531 0.00556 0.00607 0.00638 Eigenvalues --- 0.00671 0.00742 0.00918 0.01006 0.01095 Eigenvalues --- 0.01140 0.01261 0.01277 0.01306 0.01339 Eigenvalues --- 0.01372 0.01411 0.01471 0.01495 0.01534 Eigenvalues --- 0.01546 0.01582 0.01643 0.01684 0.01856 Eigenvalues --- 0.02044 0.02106 0.02162 0.02209 0.02256 Eigenvalues --- 0.02385 0.02450 0.02832 0.02878 0.02991 Eigenvalues --- 0.03355 0.03486 0.03612 0.03738 0.03767 Eigenvalues --- 0.03795 0.04321 0.04338 0.04476 0.04552 Eigenvalues --- 0.04587 0.04662 0.04695 0.04737 0.04791 Eigenvalues --- 0.04877 0.04969 0.04981 0.05014 0.05074 Eigenvalues --- 0.05098 0.05106 0.05275 0.05340 0.05401 Eigenvalues --- 0.05520 0.05576 0.05690 0.05733 0.05895 Eigenvalues --- 0.05958 0.06008 0.06019 0.06203 0.06285 Eigenvalues --- 0.06479 0.06536 0.06620 0.06721 0.06774 Eigenvalues --- 0.06913 0.06959 0.06999 0.07105 0.07143 Eigenvalues --- 0.07280 0.07403 0.07484 0.07720 0.08170 Eigenvalues --- 0.08423 0.08656 0.08787 0.09131 0.09315 Eigenvalues --- 0.09688 0.09784 0.10067 0.10238 0.10244 Eigenvalues --- 0.10451 0.10690 0.10699 0.10749 0.11064 Eigenvalues --- 0.11584 0.11586 0.12314 0.12460 0.13185 Eigenvalues --- 0.13304 0.14347 0.15286 0.15649 0.15772 Eigenvalues --- 0.15878 0.15940 0.15964 0.15988 0.15998 Eigenvalues --- 0.16000 0.16003 0.16008 0.16022 0.16024 Eigenvalues --- 0.16045 0.16063 0.16097 0.16136 0.16192 Eigenvalues --- 0.16269 0.16435 0.16539 0.16799 0.17068 Eigenvalues --- 0.17113 0.17364 0.17705 0.17978 0.18692 Eigenvalues --- 0.19137 0.19441 0.19595 0.19818 0.20319 Eigenvalues --- 0.20554 0.20841 0.21115 0.21939 0.22336 Eigenvalues --- 0.22751 0.23527 0.23813 0.24215 0.24318 Eigenvalues --- 0.24909 0.25001 0.25027 0.25077 0.25103 Eigenvalues --- 0.25194 0.25362 0.25485 0.25791 0.26157 Eigenvalues --- 0.26523 0.26840 0.27004 0.27219 0.27351 Eigenvalues --- 0.27584 0.27725 0.27881 0.28010 0.28310 Eigenvalues --- 0.28389 0.28785 0.29263 0.29909 0.30359 Eigenvalues --- 0.30423 0.30465 0.30507 0.30521 0.30603 Eigenvalues --- 0.30628 0.30661 0.30744 0.30759 0.30825 Eigenvalues --- 0.30853 0.30890 0.30930 0.31095 0.31136 Eigenvalues --- 0.31176 0.31231 0.31530 0.31626 0.31668 Eigenvalues --- 0.31779 0.31791 0.31857 0.31935 0.31938 Eigenvalues --- 0.31945 0.31949 0.32218 0.32896 0.33064 Eigenvalues --- 0.33544 0.34132 0.34780 0.36980 0.37765 Eigenvalues --- 0.38622 0.39132 0.39331 0.40056 0.40483 Eigenvalues --- 0.40706 0.40867 0.41048 0.41203 0.41447 Eigenvalues --- 0.41952 0.42316 0.42560 0.42741 0.42950 Eigenvalues --- 0.43291 0.43685 0.43987 0.44408 0.44542 Eigenvalues --- 0.45476 0.46706 0.47218 0.48127 0.49719 Eigenvalues --- 0.50873 0.51799 0.52021 0.52657 0.52943 Eigenvalues --- 0.53286 0.53349 0.53444 0.53504 0.53868 Eigenvalues --- 0.54016 0.54124 0.54451 0.54730 0.55679 Eigenvalues --- 0.60794 0.70934 0.87722 0.89807 0.90133 Eigenvalues --- 0.90257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-6.52462703D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.28D-04 SmlDif= 1.00D-05 RMS Error= 0.7842871943D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.50540 0.66191 -0.03282 -0.24617 0.11169 Iteration 1 RMS(Cart)= 0.03959134 RMS(Int)= 0.00074591 Iteration 2 RMS(Cart)= 0.00105172 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 ITry= 1 IFail=0 DXMaxC= 1.63D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53434 0.00002 0.00011 -0.00001 0.00009 2.53443 R2 2.58240 -0.00028 -0.00042 -0.00018 -0.00060 2.58180 R3 2.84828 -0.00006 0.00026 0.00022 0.00048 2.84876 R4 2.90606 0.00000 -0.00029 -0.00031 -0.00061 2.90545 R5 2.07298 -0.00004 0.00010 -0.00002 0.00008 2.07305 R6 2.69269 -0.00061 -0.00009 -0.00093 -0.00102 2.69167 R7 2.67843 -0.00073 -0.00216 -0.00034 -0.00250 2.67593 R8 2.89935 -0.00010 -0.00016 -0.00050 -0.00066 2.89869 R9 2.07807 0.00000 -0.00001 -0.00002 -0.00003 2.07804 R10 2.66456 -0.00015 -0.00005 -0.00022 -0.00027 2.66429 R11 2.83862 0.00014 0.00003 0.00010 0.00012 2.83874 R12 2.07592 -0.00002 0.00001 -0.00012 -0.00011 2.07581 R13 2.71754 -0.00017 -0.00010 0.00011 0.00000 2.71754 R14 2.04955 0.00000 -0.00003 -0.00005 -0.00008 2.04947 R15 2.71281 -0.00051 0.00001 -0.00029 -0.00029 2.71253 R16 1.85027 -0.00005 -0.00010 -0.00009 -0.00019 1.85008 R17 1.83351 -0.00013 -0.00020 -0.00015 -0.00035 1.83316 R18 2.54668 -0.00027 -0.00073 -0.00064 -0.00137 2.54531 R19 2.28806 -0.00065 -0.00034 -0.00038 -0.00071 2.28734 R20 2.72584 -0.00017 -0.00029 -0.00092 -0.00121 2.72463 R21 2.06332 -0.00006 -0.00004 -0.00020 -0.00024 2.06308 R22 2.06728 0.00012 -0.00001 0.00044 0.00043 2.06770 R23 2.05927 0.00011 0.00004 -0.00005 -0.00001 2.05926 R24 2.91036 -0.00031 -0.00117 0.00130 0.00014 2.91050 R25 2.07042 -0.00018 -0.00086 -0.00025 -0.00111 2.06932 R26 2.70190 -0.00022 0.00079 -0.00074 0.00004 2.70194 R27 2.87776 0.00019 -0.00042 0.00045 0.00003 2.87779 R28 2.92275 -0.00019 0.00065 0.00038 0.00103 2.92378 R29 2.06460 -0.00001 0.00048 -0.00002 0.00046 2.06506 R30 2.66531 0.00062 -0.00033 0.00007 -0.00026 2.66506 R31 2.68994 -0.00095 -0.00077 -0.00152 -0.00229 2.68765 R32 2.89640 0.00024 0.00069 0.00005 0.00074 2.89715 R33 2.07567 -0.00013 -0.00001 -0.00044 -0.00045 2.07522 R34 2.68456 0.00040 -0.00044 0.00082 0.00038 2.68493 R35 2.95825 -0.00002 0.00018 -0.00026 -0.00008 2.95817 R36 2.06517 -0.00010 -0.00018 -0.00017 -0.00035 2.06481 R37 2.70690 0.00007 -0.00004 0.00002 -0.00002 2.70688 R38 2.05444 0.00022 0.00039 0.00009 0.00047 2.05492 R39 2.71984 -0.00076 -0.00207 -0.00190 -0.00398 2.71587 R40 1.83672 -0.00096 -0.00119 -0.00163 -0.00282 1.83390 R41 1.84118 0.00029 0.00037 0.00048 0.00085 1.84203 R42 2.52615 -0.00016 0.00048 -0.00028 0.00020 2.52635 R43 2.29252 0.00037 0.00018 0.00016 0.00034 2.29285 R44 2.72231 0.00003 -0.00010 0.00038 0.00029 2.72260 R45 2.05921 -0.00001 0.00007 -0.00010 -0.00004 2.05917 R46 2.06493 -0.00001 -0.00002 -0.00009 -0.00011 2.06482 R47 2.06499 0.00001 0.00007 -0.00007 0.00000 2.06500 R48 2.90190 -0.00024 0.00060 -0.00117 -0.00057 2.90134 R49 2.07645 0.00004 -0.00065 -0.00022 -0.00087 2.07558 R50 2.69332 0.00094 0.00292 0.00098 0.00391 2.69723 R51 2.87505 0.00033 0.00024 0.00078 0.00102 2.87607 R52 2.92964 0.00059 0.00079 0.00186 0.00264 2.93228 R53 2.06393 0.00004 0.00026 -0.00014 0.00012 2.06405 R54 2.69347 0.00049 0.00167 0.00092 0.00258 2.69605 R55 2.66463 -0.00027 -0.00170 -0.00099 -0.00269 2.66194 R56 2.89205 -0.00016 0.00162 -0.00038 0.00123 2.89328 R57 2.07479 0.00000 0.00009 -0.00022 -0.00013 2.07466 R58 2.67508 0.00017 0.00015 0.00048 0.00064 2.67571 R59 2.95495 0.00054 0.00164 -0.00010 0.00154 2.95649 R60 2.07260 -0.00002 -0.00168 -0.00012 -0.00181 2.07079 R61 2.68184 -0.00001 0.00193 0.00137 0.00331 2.68514 R62 2.06214 0.00012 0.00052 0.00013 0.00065 2.06279 R63 2.69946 0.00041 0.00016 0.00045 0.00060 2.70006 R64 1.83823 0.00042 0.00067 0.00019 0.00086 1.83909 R65 1.83964 -0.00054 -0.00194 -0.00032 -0.00227 1.83737 R66 2.53779 0.00016 0.00016 0.00009 0.00025 2.53804 R67 2.29009 -0.00003 -0.00018 0.00000 -0.00018 2.28991 R68 2.72618 0.00004 0.00023 0.00002 0.00025 2.72643 R69 2.06459 -0.00001 -0.00001 -0.00007 -0.00008 2.06451 R70 2.06440 0.00000 -0.00003 -0.00004 -0.00006 2.06433 R71 2.05902 -0.00002 0.00000 -0.00009 -0.00009 2.05893 R72 2.92409 0.00059 0.00077 0.00003 0.00081 2.92489 R73 2.07159 -0.00009 0.00003 -0.00017 -0.00014 2.07145 R74 2.70444 0.00000 -0.00016 0.00032 0.00015 2.70459 R75 2.91908 0.00068 0.00137 0.00075 0.00211 2.92119 R76 2.91658 0.00000 -0.00003 0.00040 0.00036 2.91695 R77 2.07143 -0.00001 -0.00005 -0.00005 -0.00010 2.07133 R78 2.75521 -0.00004 -0.00007 -0.00023 -0.00030 2.75490 R79 2.59495 -0.00006 -0.00023 -0.00016 -0.00039 2.59456 R80 2.90696 0.00007 0.00027 -0.00004 0.00022 2.90718 R81 2.07626 -0.00025 -0.00016 -0.00028 -0.00044 2.07582 R82 2.69095 0.00003 -0.00029 0.00000 -0.00030 2.69065 R83 2.90203 0.00039 -0.00018 0.00077 0.00059 2.90262 R84 2.07158 0.00001 -0.00001 -0.00005 -0.00006 2.07152 R85 2.67249 -0.00012 0.00036 -0.00048 -0.00012 2.67238 R86 2.07142 0.00001 -0.00009 -0.00007 -0.00016 2.07126 R87 1.84372 0.00017 0.00022 0.00022 0.00044 1.84416 R88 1.83508 -0.00009 -0.00018 -0.00008 -0.00025 1.83483 R89 1.85105 -0.00004 -0.00015 0.00013 -0.00002 1.85104 R90 2.53427 -0.00047 -0.00068 -0.00040 -0.00108 2.53319 R91 2.28507 0.00003 0.00016 -0.00014 0.00003 2.28510 R92 1.85805 0.00009 0.00008 0.00027 0.00035 1.85840 A1 2.16759 0.00011 0.00007 0.00014 0.00021 2.16780 A2 2.11427 0.00048 0.00009 0.00062 0.00070 2.11498 A3 2.00092 -0.00058 -0.00020 -0.00076 -0.00096 1.99995 A4 1.88692 -0.00006 -0.00013 -0.00015 -0.00027 1.88665 A5 1.95389 0.00018 0.00032 0.00009 0.00041 1.95430 A6 1.98598 0.00091 0.00122 0.00136 0.00258 1.98857 A7 1.89270 0.00011 -0.00001 0.00025 0.00023 1.89293 A8 1.84191 -0.00024 0.00055 -0.00151 -0.00096 1.84095 A9 1.89711 -0.00094 -0.00195 -0.00017 -0.00213 1.89498 A10 1.88982 -0.00013 -0.00027 -0.00073 -0.00100 1.88882 A11 1.87038 0.00003 0.00005 -0.00020 -0.00015 1.87024 A12 1.97479 0.00012 0.00041 0.00008 0.00049 1.97528 A13 1.88247 0.00005 -0.00006 0.00028 0.00022 1.88270 A14 1.88591 -0.00005 0.00050 -0.00015 0.00034 1.88625 A15 1.95748 -0.00002 -0.00065 0.00068 0.00004 1.95752 A16 1.92683 -0.00010 0.00040 -0.00061 -0.00021 1.92662 A17 1.87507 -0.00005 -0.00055 -0.00052 -0.00108 1.87399 A18 1.85349 0.00004 0.00009 0.00023 0.00032 1.85380 A19 1.91705 -0.00001 -0.00010 -0.00041 -0.00052 1.91653 A20 1.96298 0.00009 -0.00003 0.00053 0.00050 1.96348 A21 1.92559 0.00002 0.00018 0.00076 0.00094 1.92653 A22 2.12334 -0.00012 -0.00012 -0.00021 -0.00034 2.12300 A23 2.05805 0.00006 0.00015 0.00000 0.00014 2.05819 A24 2.10124 0.00005 -0.00003 0.00010 0.00007 2.10131 A25 2.03693 -0.00006 -0.00043 -0.00021 -0.00064 2.03629 A26 2.11455 -0.00126 -0.00192 -0.00052 -0.00244 2.11211 A27 1.86617 0.00001 -0.00059 0.00057 -0.00002 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0.34083 D137 -2.84173 -0.00016 -0.01754 0.00551 -0.01204 -2.85377 D138 1.53170 -0.00003 0.00362 0.00177 0.00539 1.53709 D139 -0.52481 0.00008 0.00475 0.00263 0.00738 -0.51743 D140 -2.65426 0.00007 0.00346 0.00391 0.00737 -2.64690 D141 -0.51306 0.00013 0.00586 0.00192 0.00778 -0.50528 D142 -2.56957 0.00024 0.00700 0.00278 0.00978 -2.55979 D143 1.58416 0.00023 0.00570 0.00406 0.00976 1.59393 D144 -2.63821 -0.00027 0.00506 0.00184 0.00689 -2.63132 D145 1.58847 -0.00016 0.00619 0.00270 0.00889 1.59735 D146 -0.54098 -0.00017 0.00490 0.00397 0.00887 -0.53211 D147 -0.59063 0.00001 -0.01351 -0.00072 -0.01424 -0.60487 D148 -2.69607 0.00007 -0.01208 -0.00032 -0.01241 -2.70848 D149 1.50899 -0.00021 -0.01254 -0.00158 -0.01412 1.49487 D150 -2.48769 0.00007 0.00729 -0.00260 0.00470 -2.48299 D151 -0.37607 -0.00009 0.00926 -0.00315 0.00611 -0.36996 D152 1.63479 0.00023 0.00983 -0.00211 0.00772 1.64251 D153 0.99352 0.00018 0.00672 -0.00135 0.00538 0.99891 D154 3.08080 0.00002 0.00854 -0.00190 0.00664 3.08744 D155 -1.12318 0.00009 0.00048 -0.00207 -0.00159 -1.12477 D156 3.03553 0.00012 0.00702 -0.00214 0.00488 3.04042 D157 -1.16037 -0.00004 0.00884 -0.00270 0.00614 -1.15423 D158 0.91884 0.00003 0.00078 -0.00287 -0.00209 0.91675 D159 -1.15203 0.00021 0.00739 -0.00173 0.00567 -1.14636 D160 0.93525 0.00004 0.00920 -0.00229 0.00693 0.94217 D161 3.01445 0.00012 0.00115 -0.00245 -0.00130 3.01315 D162 1.08804 -0.00009 0.00427 -0.00107 0.00320 1.09124 D163 -3.07611 0.00004 0.00360 -0.00022 0.00339 -3.07273 D164 -1.00548 -0.00001 0.00275 0.00023 0.00298 -1.00250 D165 -2.48474 -0.00037 -0.00455 0.00031 -0.00426 -2.48900 D166 -0.39442 -0.00008 -0.00807 0.00035 -0.00773 -0.40215 D167 1.70988 -0.00026 -0.00985 0.00000 -0.00985 1.70003 D168 1.70368 -0.00033 -0.00412 -0.00018 -0.00431 1.69938 D169 -2.48918 -0.00004 -0.00763 -0.00015 -0.00778 -2.49696 D170 -0.38487 -0.00022 -0.00941 -0.00050 -0.00990 -0.39478 D171 -0.42075 -0.00038 0.00480 0.00150 0.00629 -0.41446 D172 1.66957 -0.00009 0.00128 0.00154 0.00282 1.67239 D173 -2.50931 -0.00027 -0.00050 0.00119 0.00070 -2.50862 D174 2.47970 -0.00047 -0.12923 0.00293 -0.12633 2.35338 D175 0.36610 -0.00066 -0.13303 0.00124 -0.13178 0.23432 D176 -1.73843 -0.00049 -0.13150 0.00342 -0.12807 -1.86649 D177 2.73167 -0.00035 -0.00730 -0.00298 -0.01029 2.72139 D178 -1.47467 -0.00046 -0.00670 -0.00341 -0.01011 -1.48478 D179 0.65164 -0.00035 -0.00805 -0.00359 -0.01164 0.64000 D180 3.10098 -0.00003 0.00176 -0.00121 0.00055 3.10153 D181 0.01115 0.00012 0.00091 0.00201 0.00292 0.01407 D182 -1.06583 -0.00001 -0.00045 -0.00014 -0.00059 -1.06642 D183 1.04083 0.00002 -0.00049 0.00007 -0.00042 1.04041 D184 3.12729 0.00001 -0.00034 -0.00013 -0.00047 3.12681 D185 -2.58459 0.00005 -0.00063 -0.00538 -0.00602 -2.59061 D186 1.57964 -0.00021 0.00007 -0.00563 -0.00556 1.57409 D187 -0.50680 -0.00009 0.00025 -0.00510 -0.00484 -0.51165 D188 1.67581 0.00022 0.00087 -0.00349 -0.00261 1.67320 D189 -0.44314 -0.00004 0.00158 -0.00373 -0.00215 -0.44529 D190 -2.52958 0.00008 0.00176 -0.00320 -0.00144 -2.53102 D191 -0.52786 -0.00001 -0.00040 -0.00578 -0.00618 -0.53404 D192 -2.64681 -0.00027 0.00031 -0.00602 -0.00571 -2.65253 D193 1.54993 -0.00015 0.00049 -0.00549 -0.00500 1.54493 D194 -0.67249 -0.00004 -0.00128 0.00287 0.00158 -0.67090 D195 -2.72372 0.00000 -0.00131 0.00330 0.00199 -2.72173 D196 1.55678 0.00054 0.00113 0.00587 0.00700 1.56378 D197 2.45120 -0.00012 0.00588 -0.00713 -0.00125 2.44995 D198 -0.72355 0.00004 0.01008 -0.00235 0.00773 -0.71582 D199 -1.76477 0.00008 0.00735 -0.00634 0.00101 -1.76376 D200 1.34367 0.00024 0.01155 -0.00156 0.00998 1.35366 D201 0.21853 -0.00030 0.00462 -0.00919 -0.00457 0.21396 D202 -2.95622 -0.00014 0.00882 -0.00442 0.00441 -2.95181 D203 1.61672 0.00000 -0.00306 -0.00319 -0.00625 1.61047 D204 -0.48008 -0.00006 -0.00307 -0.00294 -0.00601 -0.48609 D205 -2.55420 -0.00006 -0.00269 -0.00337 -0.00607 -2.56027 D206 -0.44811 -0.00007 -0.00291 -0.00303 -0.00594 -0.45405 D207 -2.54491 -0.00013 -0.00292 -0.00278 -0.00570 -2.55061 D208 1.66416 -0.00014 -0.00255 -0.00322 -0.00576 1.65839 D209 -2.55248 0.00005 -0.00262 -0.00281 -0.00543 -2.55791 D210 1.63390 -0.00001 -0.00263 -0.00255 -0.00519 1.62871 D211 -0.44022 -0.00002 -0.00226 -0.00299 -0.00525 -0.44547 D212 1.16429 0.00020 0.00182 0.00065 0.00247 1.16676 D213 -0.92389 0.00002 0.00156 -0.00011 0.00144 -0.92244 D214 -2.96151 0.00000 0.00105 0.00018 0.00123 -2.96028 D215 0.57465 -0.00013 -0.00024 0.00112 0.00088 0.57554 D216 2.70713 0.00008 0.00042 0.00228 0.00270 2.70983 D217 -1.54147 0.00017 0.00077 0.00194 0.00271 -1.53876 D218 -0.62392 0.00003 0.00358 0.00209 0.00567 -0.61825 D219 1.40516 -0.00010 0.00419 0.00102 0.00521 1.41037 D220 -2.87119 -0.00023 0.00444 0.00111 0.00555 -2.86564 D221 1.46622 0.00013 0.00334 0.00223 0.00557 1.47179 D222 -2.78789 -0.00001 0.00395 0.00116 0.00511 -2.78278 D223 -0.78105 -0.00013 0.00420 0.00125 0.00545 -0.77560 D224 -2.70567 0.00007 0.00340 0.00172 0.00512 -2.70055 D225 -0.67659 -0.00007 0.00402 0.00064 0.00466 -0.67193 D226 1.33024 -0.00019 0.00426 0.00074 0.00500 1.33524 D227 -2.93034 0.00003 -0.00459 0.00414 -0.00045 -2.93078 D228 -0.80706 0.00004 -0.00400 0.00435 0.00034 -0.80672 D229 1.29548 -0.00002 -0.00393 0.00356 -0.00037 1.29510 D230 -0.99236 -0.00018 -0.00395 0.00056 -0.00340 -0.99576 D231 1.09189 -0.00003 -0.00306 0.00117 -0.00189 1.09000 D232 -3.11101 -0.00015 -0.00297 0.00085 -0.00212 -3.11313 D233 -3.01898 -0.00015 -0.00426 0.00069 -0.00357 -3.02255 D234 -0.93474 0.00000 -0.00337 0.00131 -0.00206 -0.93680 D235 1.14556 -0.00012 -0.00328 0.00098 -0.00229 1.14326 D236 1.22028 -0.00016 -0.00339 0.00021 -0.00318 1.21710 D237 -2.97867 -0.00001 -0.00250 0.00083 -0.00167 -2.98033 D238 -0.89837 -0.00013 -0.00241 0.00050 -0.00190 -0.90027 D239 1.11553 -0.00009 -0.00229 -0.00310 -0.00539 1.11014 D240 -1.09138 -0.00035 -0.00298 -0.00317 -0.00615 -1.09753 D241 3.13451 -0.00024 -0.00225 -0.00287 -0.00512 3.12939 D242 -0.01253 0.00013 0.00045 0.00243 0.00288 -0.00966 D243 -3.12122 -0.00005 -0.00376 -0.00232 -0.00608 -3.12730 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.163289 0.001800 NO RMS Displacement 0.039411 0.001200 NO Predicted change in Energy=-1.508803D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:24:45 2014, MaxMem= 1048576000 cpu: 4.9 (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 -7.563401 -0.159309 0.894483 2 6 0 -5.980844 0.056412 -0.863746 3 6 0 -6.656805 1.384684 -1.241463 4 6 0 -8.172933 1.213136 -1.083863 5 6 0 -8.490323 0.535634 0.218769 6 1 0 -6.446381 1.564614 -2.305691 7 1 0 -8.619982 2.216391 -1.100282 8 1 0 -9.476849 0.628646 0.659595 9 1 0 -6.357420 -0.721722 -1.539123 10 8 0 -6.273961 -0.328713 0.475878 11 8 0 -4.575239 0.057910 -1.035357 12 8 0 -6.251960 2.463859 -0.429517 13 1 0 -5.372728 2.749069 -0.752148 14 8 0 -8.611243 0.450822 -2.221750 15 1 0 -9.478183 0.071994 -2.007428 16 6 0 -7.877609 -0.787754 2.228230 17 8 0 -7.227544 -1.905901 2.604211 18 8 0 -8.698718 -0.290931 2.965821 19 6 0 -6.600062 -2.809143 1.671876 20 1 0 -6.630735 -3.783657 2.163067 21 1 0 -7.159327 -2.862442 0.732933 22 1 0 -5.568726 -2.522369 1.467965 23 6 0 -2.436872 -0.545826 -0.169109 24 6 0 -0.943205 1.255603 -0.562790 25 6 0 -1.815812 2.009549 0.468688 26 6 0 -3.297945 1.822204 0.124319 27 6 0 -3.695379 0.309051 0.070612 28 1 0 -1.924339 -0.674958 0.789920 29 1 0 -1.571987 3.078500 0.406679 30 1 0 -3.898415 2.325980 0.885591 31 1 0 -4.167528 0.007843 1.002717 32 1 0 -0.712044 1.891046 -1.421250 33 8 0 -1.579667 0.118082 -1.101188 34 8 0 0.266484 0.919534 0.105408 35 8 0 -1.637162 1.525687 1.792565 36 1 0 -0.684419 1.555536 1.974713 37 8 0 -3.559986 2.471569 -1.125276 38 1 0 -3.656161 1.762458 -1.787144 39 6 0 -2.797519 -1.946685 -0.645175 40 8 0 -2.169325 -2.308998 -1.768280 41 8 0 -3.558815 -2.656079 -0.021197 42 6 0 -2.461044 -3.641961 -2.230696 43 1 0 -1.868618 -3.768953 -3.136387 44 1 0 -2.176763 -4.377666 -1.474508 45 1 0 -3.527212 -3.742983 -2.447905 46 6 0 2.628387 0.949748 -0.426723 47 6 0 3.637209 -0.961109 0.549931 48 6 0 2.751177 -1.754682 -0.446538 49 6 0 1.314402 -1.227552 -0.402349 50 6 0 1.267369 0.303312 -0.721616 51 1 0 3.284605 0.741157 -1.282431 52 1 0 2.747320 -2.801644 -0.116151 53 1 0 0.713324 -1.758299 -1.149228 54 1 0 1.017424 0.458591 -1.772787 55 1 0 3.605986 -1.417556 1.541742 56 8 0 3.187768 0.377308 0.755067 57 8 0 4.950422 -0.959409 0.040288 58 8 0 3.213771 -1.649925 -1.780660 59 1 0 4.101658 -2.048123 -1.795559 60 8 0 0.817824 -1.502618 0.900246 61 1 0 0.369789 -0.691117 1.193648 62 6 0 2.527660 2.464267 -0.315268 63 8 0 3.332441 2.973632 0.631686 64 8 0 1.832287 3.128294 -1.052773 65 6 0 3.315573 4.411802 0.745486 66 1 0 3.647702 4.870332 -0.188846 67 1 0 2.307172 4.761237 0.978626 68 1 0 4.002463 4.644923 1.558465 69 6 0 7.258721 -1.654385 0.258654 70 6 0 7.525681 0.550163 -0.700724 71 6 0 6.797315 1.269365 0.454645 72 6 0 6.408521 0.286613 1.572568 73 6 0 6.018400 -1.076672 0.982184 74 1 0 7.824982 -2.250883 0.983304 75 1 0 5.887447 1.737226 0.054769 76 1 0 7.304763 0.128115 2.183536 77 1 0 5.716001 -1.758112 1.785647 78 1 0 6.805029 0.239981 -1.466154 79 8 0 8.175304 -0.649124 -0.185964 80 8 0 8.481610 1.329444 -1.304046 81 1 0 8.854746 1.901594 -0.607074 82 8 0 7.677494 2.269233 0.957478 83 1 0 7.301903 2.584204 1.795609 84 8 0 5.446879 0.854246 2.440260 85 1 0 4.632085 1.020644 1.922675 86 6 0 6.897024 -2.601003 -0.908682 87 8 0 7.691227 -2.451206 -1.978150 88 8 0 6.005376 -3.416403 -0.860678 89 1 0 8.332247 -1.739855 -1.754120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1355246 0.0220758 0.0207954 Leave Link 202 at Sat Mar 29 13:24:45 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 7740.1609784131 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 13:24:46 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 716 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:24:51 2014, MaxMem= 1048576000 cpu: 42.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:24:51 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.003056 0.000227 -0.002797 Rot= 1.000000 -0.000256 -0.000055 0.000159 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= -2856.86131765478 Leave Link 401 at Sat Mar 29 13:25:03 2014, MaxMem= 1048576000 cpu: 90.9 (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= -2856.96285498822 DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96285498822 IErMin= 1 ErrMin= 1.26D-03 ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-03 BMatP= 3.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.360 Goal= None Shift= 0.000 GapD= 1.360 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.34D-04 MaxDP=1.92D-02 OVMax= 1.67D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2856.96940364067 Delta-E= -0.006548652451 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96940364067 IErMin= 2 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-05 BMatP= 3.73D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.521D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.520D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=2.41D-03 DE=-6.55D-03 OVMax= 2.77D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 1.07D+00 E= -2856.96940593356 Delta-E= -0.000002292893 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96940593356 IErMin= 2 ErrMin= 1.83D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 7.31D-05 IDIUse=3 WtCom= 3.57D-01 WtEn= 6.43D-01 Coeff-Com: -0.461D-01 0.636D+00 0.410D+00 Coeff-En: 0.000D+00 0.492D+00 0.508D+00 Coeff: -0.165D-01 0.543D+00 0.473D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.86D-03 DE=-2.29D-06 OVMax= 2.64D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.13D-06 CP: 1.00D+00 1.09D+00 4.25D-01 E= -2856.96948489472 Delta-E= -0.000078961159 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96948489472 IErMin= 2 ErrMin= 1.83D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 7.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.202D-01 0.228D+00 0.326D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.207D+00 0.793D+00 Coeff: -0.202D-01 0.227D+00 0.326D+00 0.467D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=8.12D-04 DE=-7.90D-05 OVMax= 1.18D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96971729349 Delta-E= -0.000232398768 Rises=F Damp=F DIIS: error= 7.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96971729349 IErMin= 1 ErrMin= 7.96D-05 ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-06 BMatP= 8.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=8.12D-04 DE=-2.32D-04 OVMax= 6.66D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.96972021433 Delta-E= -0.000002920844 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96972021433 IErMin= 1 ErrMin= 7.96D-05 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-06 BMatP= 8.37D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.450D+00 0.550D+00 Coeff-En: 0.290D+00 0.710D+00 Coeff: 0.450D+00 0.550D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=5.26D-04 DE=-2.92D-06 OVMax= 8.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 9.79D-01 E= -2856.96972226292 Delta-E= -0.000002048595 Rises=F Damp=F DIIS: error= 8.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96972226292 IErMin= 1 ErrMin= 7.96D-05 ErrMax= 8.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 6.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-01 0.428D+00 0.557D+00 Coeff: 0.154D-01 0.428D+00 0.557D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.74D-04 DE=-2.05D-06 OVMax= 4.26D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.41D-07 CP: 1.00D+00 9.97D-01 5.83D-01 E= -2856.96972487010 Delta-E= -0.000002607179 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96972487010 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 3.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-02 0.254D+00 0.356D+00 0.396D+00 Coeff: -0.566D-02 0.254D+00 0.356D+00 0.396D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.99D-07 MaxDP=3.23D-05 DE=-2.61D-06 OVMax= 4.93D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 9.98D-01 5.88D-01 4.39D-01 E= -2856.96972501940 Delta-E= -0.000000149297 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96972501940 IErMin= 5 ErrMin= 5.34D-07 ErrMax= 5.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.118D+00 0.166D+00 0.199D+00 0.520D+00 Coeff: -0.312D-02 0.118D+00 0.166D+00 0.199D+00 0.520D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=3.89D-06 DE=-1.49D-07 OVMax= 6.48D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 9.98D-01 5.88D-01 4.37D-01 8.12D-01 E= -2856.96972502100 Delta-E= -0.000000001595 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96972502100 IErMin= 6 ErrMin= 2.61D-07 ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-03 0.246D-01 0.352D-01 0.466D-01 0.266D+00 0.628D+00 Coeff: -0.776D-03 0.246D-01 0.352D-01 0.466D-01 0.266D+00 0.628D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=2.07D-06 DE=-1.60D-09 OVMax= 4.01D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 9.98D-01 5.88D-01 4.42D-01 8.53D-01 CP: 8.09D-01 E= -2856.96972502094 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96972502100 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.106D-02 0.177D-02 0.518D-02 0.108D+00 0.409D+00 Coeff-Com: 0.475D+00 Coeff: -0.116D-03 0.106D-02 0.177D-02 0.518D-02 0.108D+00 0.409D+00 Coeff: 0.475D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=1.24D-06 DE= 5.64D-11 OVMax= 1.91D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.25D-09 CP: 1.00D+00 9.98D-01 5.88D-01 4.43D-01 8.62D-01 CP: 8.53D-01 6.14D-01 E= -2856.96972502137 Delta-E= -0.000000000429 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96972502137 IErMin= 8 ErrMin= 6.64D-08 ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-12 BMatP= 5.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-04-0.308D-02-0.425D-02-0.388D-02 0.279D-01 0.165D+00 Coeff-Com: 0.301D+00 0.517D+00 Coeff: 0.394D-04-0.308D-02-0.425D-02-0.388D-02 0.279D-01 0.165D+00 Coeff: 0.301D+00 0.517D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=3.90D-07 DE=-4.29D-10 OVMax= 5.78D-07 SCF Done: E(RB3LYP) = -2856.96972502 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832479997115D+03 PE=-2.217247252153D+04 EE= 8.742861820981D+03 Leave Link 502 at Sat Mar 29 13:30:08 2014, MaxMem= 1048576000 cpu: 2436.4 (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 13:30:09 2014, MaxMem= 1048576000 cpu: 6.1 (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 13:30:09 2014, MaxMem= 1048576000 cpu: 0.2 (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 13:31:31 2014, MaxMem= 1048576000 cpu: 654.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.66965476D+00 6.11523681D-01-5.53683658D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159329 0.000136237 0.000148576 2 6 -0.000311855 -0.000393278 0.000101026 3 6 0.000103018 0.000005808 -0.000010993 4 6 -0.000193129 -0.000249565 -0.000337329 5 6 0.000099711 0.000030001 0.000123256 6 1 -0.000009539 0.000052872 -0.000003227 7 1 -0.000103106 0.000002330 0.000031259 8 1 0.000001326 0.000028963 0.000036793 9 1 -0.000036317 -0.000009655 0.000046946 10 8 0.000011589 0.000132454 -0.000103470 11 8 0.000329200 0.000428791 -0.000170704 12 8 0.000071730 0.000063187 -0.000014650 13 1 0.000000356 -0.000063233 0.000043362 14 8 0.000190402 0.000153487 0.000164727 15 1 -0.000067258 0.000058702 -0.000024828 16 6 -0.000310831 -0.000133109 -0.000420731 17 8 0.000179094 -0.000104940 0.000320384 18 8 0.000046527 0.000128940 0.000077301 19 6 0.000096465 0.000043296 -0.000132640 20 1 -0.000012630 -0.000049827 0.000030368 21 1 -0.000047562 -0.000005329 0.000047405 22 1 0.000005748 -0.000047086 0.000010944 23 6 -0.000021214 0.000290922 -0.000049733 24 6 0.000227029 0.000259847 0.000624464 25 6 -0.000001630 0.000077991 -0.000336572 26 6 -0.000010380 0.000091262 -0.000230114 27 6 0.000130035 -0.000465492 0.000136410 28 1 0.000050069 -0.000082742 0.000031529 29 1 -0.000042477 0.000088378 -0.000064664 30 1 -0.000052893 0.000010240 0.000076454 31 1 0.000054126 0.000059297 -0.000050273 32 1 -0.000052731 0.000064724 0.000051569 33 8 -0.000176592 -0.000371037 -0.000024523 34 8 -0.000200596 -0.000206751 -0.000403264 35 8 -0.000428098 -0.000153810 0.000080402 36 1 0.000364859 0.000094590 0.000033779 37 8 0.000183614 -0.000024725 0.000075662 38 1 0.000033980 -0.000024446 0.000110050 39 6 -0.000035986 0.000034766 -0.000220002 40 8 -0.000056901 -0.000082852 0.000174126 41 8 0.000055469 -0.000047545 0.000035464 42 6 0.000013016 0.000037781 -0.000021996 43 1 0.000007332 0.000001068 -0.000006066 44 1 0.000016265 -0.000000202 0.000015302 45 1 -0.000010925 0.000006977 -0.000005241 46 6 -0.000164743 0.000096112 0.000010757 47 6 0.000047151 -0.000009175 -0.000102727 48 6 0.000020683 0.000085093 -0.000236218 49 6 -0.000183599 -0.000304486 -0.000080245 50 6 -0.000017969 0.000006036 0.000163193 51 1 0.000162134 -0.000045729 -0.000004723 52 1 -0.000046734 -0.000030992 0.000037459 53 1 -0.000036516 0.000046929 -0.000138347 54 1 0.000123370 -0.000074323 0.000002392 55 1 0.000030480 0.000081022 0.000037583 56 8 0.000212979 0.000082824 0.000207814 57 8 0.000025835 -0.000112482 0.000038209 58 8 -0.000240035 0.000038281 0.000126286 59 1 -0.000041851 0.000045713 0.000013139 60 8 0.000412370 -0.000124536 0.000064194 61 1 -0.000381701 0.000293624 -0.000122992 62 6 -0.000093408 -0.000019052 -0.000185668 63 8 0.000130821 -0.000019201 0.000068440 64 8 0.000145482 -0.000037211 0.000069668 65 6 0.000000774 -0.000023754 -0.000001039 66 1 0.000003485 0.000010751 -0.000010346 67 1 -0.000013137 0.000005712 0.000003732 68 1 0.000017331 0.000001796 0.000010082 69 6 0.000122008 -0.000174006 0.000167274 70 6 -0.000119705 0.000058911 0.000111126 71 6 -0.000006112 -0.000115504 -0.000102996 72 6 -0.000135498 -0.000004911 -0.000024568 73 6 0.000117789 0.000105218 0.000009077 74 1 -0.000098582 -0.000011603 0.000136735 75 1 0.000011102 0.000045936 -0.000029461 76 1 0.000015149 -0.000009909 0.000029760 77 1 0.000012200 -0.000058371 -0.000003535 78 1 -0.000022230 0.000012527 0.000024234 79 8 0.000028674 0.000015902 -0.000106306 80 8 0.000025617 0.000114860 0.000052549 81 1 0.000057825 -0.000068381 -0.000018888 82 8 0.000107961 0.000045707 -0.000076284 83 1 -0.000024391 0.000009558 -0.000011525 84 8 -0.000077308 -0.000103912 -0.000027552 85 1 0.000072395 0.000021700 -0.000013637 86 6 -0.000230229 0.000630839 -0.000364345 87 8 -0.000004532 -0.000092716 0.000100395 88 8 0.000027852 -0.000226555 0.000176688 89 1 0.000077836 -0.000055529 0.000004077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630839 RMS 0.000145225 Leave Link 716 at Sat Mar 29 13:31:31 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 0.000524670 RMS 0.000097388 Search for a local minimum. Step number 55 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97388D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 DE= -1.14D-04 DEPred=-1.51D-04 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.4142D-01 7.5608D-01 Trust test= 7.54D-01 RLast= 2.52D-01 DXMaxT set to 1.41D-01 ITU= 1 0 1 -1 1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 ITU= 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00190 0.00257 0.00334 0.00352 0.00387 Eigenvalues --- 0.00460 0.00527 0.00598 0.00610 0.00629 Eigenvalues --- 0.00684 0.00750 0.00914 0.01011 0.01108 Eigenvalues --- 0.01167 0.01241 0.01275 0.01294 0.01340 Eigenvalues --- 0.01372 0.01415 0.01473 0.01498 0.01531 Eigenvalues --- 0.01571 0.01583 0.01645 0.01680 0.01861 Eigenvalues --- 0.02065 0.02138 0.02162 0.02220 0.02248 Eigenvalues --- 0.02393 0.02445 0.02770 0.02863 0.03042 Eigenvalues --- 0.03375 0.03473 0.03701 0.03766 0.03780 Eigenvalues --- 0.03997 0.04316 0.04333 0.04471 0.04573 Eigenvalues --- 0.04580 0.04640 0.04695 0.04741 0.04816 Eigenvalues --- 0.04883 0.04948 0.04971 0.05006 0.05070 Eigenvalues --- 0.05097 0.05139 0.05305 0.05337 0.05380 Eigenvalues --- 0.05520 0.05572 0.05702 0.05710 0.05942 Eigenvalues --- 0.05948 0.06010 0.06047 0.06168 0.06278 Eigenvalues --- 0.06494 0.06535 0.06649 0.06758 0.06785 Eigenvalues --- 0.06929 0.06981 0.07044 0.07104 0.07146 Eigenvalues --- 0.07278 0.07407 0.07501 0.07714 0.08203 Eigenvalues --- 0.08505 0.08635 0.08795 0.09164 0.09312 Eigenvalues --- 0.09687 0.09842 0.10055 0.10239 0.10244 Eigenvalues --- 0.10472 0.10690 0.10698 0.10751 0.11098 Eigenvalues --- 0.11579 0.11593 0.12332 0.12588 0.13258 Eigenvalues --- 0.13282 0.14271 0.15271 0.15676 0.15751 Eigenvalues --- 0.15898 0.15938 0.15985 0.15988 0.15999 Eigenvalues --- 0.16000 0.16003 0.16009 0.16019 0.16026 Eigenvalues --- 0.16045 0.16058 0.16109 0.16194 0.16218 Eigenvalues --- 0.16311 0.16468 0.16563 0.16712 0.17009 Eigenvalues --- 0.17263 0.17432 0.17754 0.18063 0.18920 Eigenvalues --- 0.19149 0.19429 0.19743 0.19869 0.20321 Eigenvalues --- 0.20677 0.21011 0.21088 0.21842 0.22298 Eigenvalues --- 0.22666 0.23545 0.23890 0.24285 0.24508 Eigenvalues --- 0.24898 0.25002 0.25018 0.25079 0.25122 Eigenvalues --- 0.25194 0.25385 0.25440 0.25638 0.26161 Eigenvalues --- 0.26467 0.26854 0.26994 0.27231 0.27335 Eigenvalues --- 0.27653 0.27723 0.27903 0.28009 0.28320 Eigenvalues --- 0.28449 0.28868 0.29428 0.29903 0.30360 Eigenvalues --- 0.30433 0.30466 0.30506 0.30533 0.30605 Eigenvalues --- 0.30632 0.30660 0.30740 0.30761 0.30844 Eigenvalues --- 0.30851 0.30893 0.30938 0.31088 0.31149 Eigenvalues --- 0.31174 0.31233 0.31503 0.31616 0.31664 Eigenvalues --- 0.31745 0.31791 0.31858 0.31935 0.31938 Eigenvalues --- 0.31948 0.31954 0.32194 0.32913 0.33076 Eigenvalues --- 0.33544 0.34109 0.34687 0.36899 0.37591 Eigenvalues --- 0.38524 0.39160 0.39337 0.40080 0.40490 Eigenvalues --- 0.40705 0.40838 0.41050 0.41230 0.41415 Eigenvalues --- 0.41904 0.42346 0.42561 0.42756 0.42956 Eigenvalues --- 0.43260 0.43625 0.43955 0.44324 0.44558 Eigenvalues --- 0.45383 0.46700 0.47230 0.48211 0.49776 Eigenvalues --- 0.50989 0.51797 0.52033 0.52664 0.52955 Eigenvalues --- 0.53352 0.53379 0.53458 0.53495 0.53873 Eigenvalues --- 0.53995 0.54127 0.54456 0.54755 0.55640 Eigenvalues --- 0.60933 0.70688 0.87730 0.89838 0.90091 Eigenvalues --- 0.90219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.10951642D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -2.70D-04 SmlDif= 1.00D-05 RMS Error= 0.2886725707D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61521 0.24284 0.18129 0.00039 -0.03972 Iteration 1 RMS(Cart)= 0.00792360 RMS(Int)= 0.00002253 Iteration 2 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000126 ITry= 1 IFail=0 DXMaxC= 3.81D-02 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53443 -0.00004 0.00000 -0.00007 -0.00007 2.53436 R2 2.58180 0.00015 0.00011 0.00020 0.00031 2.58211 R3 2.84876 0.00002 -0.00011 -0.00020 -0.00032 2.84844 R4 2.90545 0.00003 0.00012 0.00008 0.00021 2.90566 R5 2.07305 -0.00001 -0.00002 0.00004 0.00002 2.07307 R6 2.69167 -0.00001 0.00037 -0.00041 -0.00004 2.69163 R7 2.67593 0.00046 0.00029 0.00096 0.00125 2.67718 R8 2.89869 0.00014 0.00020 0.00022 0.00042 2.89911 R9 2.07804 0.00001 -0.00001 0.00012 0.00011 2.07815 R10 2.66429 0.00004 0.00009 -0.00010 -0.00001 2.66428 R11 2.83874 0.00011 -0.00003 0.00044 0.00042 2.83916 R12 2.07581 0.00004 0.00004 0.00019 0.00023 2.07604 R13 2.71754 -0.00026 -0.00006 -0.00073 -0.00079 2.71676 R14 2.04947 0.00002 0.00001 0.00008 0.00010 2.04957 R15 2.71253 0.00006 0.00001 -0.00023 -0.00022 2.71231 R16 1.85008 -0.00003 0.00004 0.00002 0.00005 1.85014 R17 1.83316 0.00003 0.00008 0.00001 0.00008 1.83324 R18 2.54531 0.00033 0.00032 0.00074 0.00106 2.54637 R19 2.28734 0.00007 0.00016 0.00005 0.00021 2.28755 R20 2.72463 0.00009 0.00041 0.00019 0.00060 2.72523 R21 2.06308 0.00006 0.00007 0.00018 0.00025 2.06333 R22 2.06770 -0.00002 -0.00019 0.00015 -0.00004 2.06767 R23 2.05926 -0.00001 -0.00001 0.00008 0.00008 2.05934 R24 2.91050 -0.00010 -0.00042 -0.00022 -0.00064 2.90986 R25 2.06932 0.00006 0.00019 0.00014 0.00032 2.06964 R26 2.70194 -0.00013 0.00029 -0.00047 -0.00019 2.70176 R27 2.87779 0.00006 -0.00009 0.00039 0.00031 2.87810 R28 2.92378 -0.00015 -0.00023 -0.00049 -0.00072 2.92306 R29 2.06506 -0.00001 -0.00009 0.00016 0.00007 2.06513 R30 2.66506 0.00030 0.00006 0.00109 0.00115 2.66621 R31 2.68765 -0.00030 0.00074 -0.00158 -0.00084 2.68681 R32 2.89715 -0.00015 -0.00006 -0.00018 -0.00025 2.89690 R33 2.07522 0.00008 0.00014 0.00023 0.00037 2.07559 R34 2.68493 0.00012 -0.00025 0.00060 0.00035 2.68528 R35 2.95817 0.00016 0.00010 -0.00001 0.00009 2.95826 R36 2.06481 0.00009 0.00005 0.00029 0.00034 2.06515 R37 2.70688 -0.00023 -0.00003 -0.00050 -0.00053 2.70635 R38 2.05492 -0.00008 -0.00008 -0.00012 -0.00020 2.05471 R39 2.71587 -0.00002 0.00117 -0.00077 0.00040 2.71627 R40 1.83390 0.00037 0.00074 0.00030 0.00104 1.83493 R41 1.84203 -0.00006 -0.00024 -0.00021 -0.00045 1.84158 R42 2.52635 -0.00013 0.00001 -0.00032 -0.00031 2.52604 R43 2.29285 0.00001 -0.00009 0.00022 0.00013 2.29298 R44 2.72260 -0.00004 -0.00013 -0.00008 -0.00021 2.72239 R45 2.05917 0.00001 0.00002 0.00008 0.00010 2.05927 R46 2.06482 0.00001 0.00002 0.00011 0.00013 2.06495 R47 2.06500 0.00001 0.00001 0.00006 0.00007 2.06507 R48 2.90134 0.00030 0.00035 0.00025 0.00060 2.90193 R49 2.07558 0.00011 0.00017 0.00040 0.00057 2.07615 R50 2.69723 0.00003 -0.00081 0.00060 -0.00020 2.69703 R51 2.87607 -0.00009 -0.00031 -0.00013 -0.00044 2.87563 R52 2.93228 0.00021 -0.00088 0.00146 0.00058 2.93286 R53 2.06405 0.00000 0.00000 0.00003 0.00003 2.06408 R54 2.69605 -0.00011 -0.00065 0.00020 -0.00046 2.69559 R55 2.66194 -0.00003 0.00067 -0.00007 0.00060 2.66254 R56 2.89328 -0.00016 -0.00011 -0.00064 -0.00075 2.89253 R57 2.07466 0.00004 0.00007 0.00009 0.00016 2.07482 R58 2.67571 -0.00022 -0.00014 -0.00033 -0.00048 2.67524 R59 2.95649 -0.00015 -0.00005 -0.00032 -0.00037 2.95612 R60 2.07079 0.00009 0.00031 0.00035 0.00066 2.07145 R61 2.68514 -0.00010 -0.00082 -0.00017 -0.00099 2.68415 R62 2.06279 -0.00004 -0.00017 0.00023 0.00006 2.06284 R63 2.70006 -0.00003 -0.00021 0.00029 0.00008 2.70014 R64 1.83909 -0.00006 -0.00015 -0.00003 -0.00018 1.83891 R65 1.83737 0.00038 0.00039 0.00045 0.00084 1.83821 R66 2.53804 0.00013 -0.00008 0.00051 0.00043 2.53847 R67 2.28991 -0.00015 0.00004 -0.00021 -0.00017 2.28975 R68 2.72643 0.00000 -0.00003 -0.00008 -0.00011 2.72632 R69 2.06451 0.00001 0.00002 0.00009 0.00011 2.06462 R70 2.06433 0.00002 0.00001 0.00011 0.00012 2.06445 R71 2.05893 0.00002 0.00002 0.00011 0.00013 2.05907 R72 2.92489 -0.00019 -0.00008 -0.00013 -0.00021 2.92468 R73 2.07145 0.00004 0.00005 0.00009 0.00014 2.07159 R74 2.70459 0.00005 -0.00010 0.00010 0.00001 2.70460 R75 2.92119 -0.00006 -0.00040 0.00003 -0.00037 2.92082 R76 2.91695 -0.00017 -0.00015 -0.00037 -0.00051 2.91644 R77 2.07133 -0.00001 0.00001 0.00011 0.00012 2.07145 R78 2.75490 0.00003 0.00008 -0.00004 0.00004 2.75494 R79 2.59456 0.00007 0.00009 0.00016 0.00025 2.59481 R80 2.90718 0.00013 -0.00001 0.00031 0.00030 2.90748 R81 2.07582 0.00002 0.00010 0.00005 0.00015 2.07598 R82 2.69065 0.00006 0.00006 0.00014 0.00021 2.69085 R83 2.90262 -0.00006 -0.00028 -0.00002 -0.00030 2.90232 R84 2.07152 0.00003 0.00001 0.00017 0.00018 2.07169 R85 2.67238 -0.00005 0.00016 -0.00034 -0.00019 2.67219 R86 2.07126 0.00003 0.00003 0.00016 0.00018 2.07145 R87 1.84416 -0.00003 -0.00010 -0.00004 -0.00014 1.84402 R88 1.83483 0.00000 0.00005 -0.00003 0.00002 1.83485 R89 1.85104 -0.00005 -0.00004 -0.00011 -0.00015 1.85089 R90 2.53319 -0.00005 0.00024 -0.00020 0.00004 2.53323 R91 2.28510 0.00014 0.00001 0.00023 0.00024 2.28534 R92 1.85840 0.00001 -0.00012 0.00008 -0.00005 1.85835 A1 2.16780 -0.00005 -0.00007 -0.00015 -0.00022 2.16758 A2 2.11498 -0.00002 -0.00024 0.00054 0.00030 2.11528 A3 1.99995 0.00007 0.00031 -0.00040 -0.00008 1.99987 A4 1.88665 0.00008 0.00012 0.00119 0.00132 1.88796 A5 1.95430 -0.00009 -0.00008 -0.00022 -0.00030 1.95400 A6 1.98857 -0.00026 -0.00075 -0.00177 -0.00252 1.98604 A7 1.89293 -0.00001 -0.00010 0.00002 -0.00008 1.89285 A8 1.84095 0.00008 0.00062 0.00054 0.00116 1.84211 A9 1.89498 0.00021 0.00025 0.00036 0.00061 1.89559 A10 1.88882 0.00005 0.00030 0.00022 0.00052 1.88934 A11 1.87024 0.00003 0.00011 0.00030 0.00041 1.87065 A12 1.97528 -0.00011 -0.00010 -0.00072 -0.00082 1.97446 A13 1.88270 -0.00004 -0.00010 0.00009 -0.00001 1.88268 A14 1.88625 0.00007 0.00002 0.00027 0.00029 1.88654 A15 1.95752 0.00000 -0.00020 -0.00013 -0.00033 1.95719 A16 1.92662 -0.00005 0.00018 -0.00021 -0.00002 1.92660 A17 1.87399 0.00008 0.00025 0.00037 0.00062 1.87461 A18 1.85380 -0.00007 -0.00011 -0.00028 -0.00039 1.85341 A19 1.91653 -0.00006 0.00017 -0.00075 -0.00059 1.91595 A20 1.96348 0.00014 -0.00019 0.00080 0.00060 1.96409 A21 1.92653 -0.00004 -0.00029 0.00008 -0.00020 1.92633 A22 2.12300 0.00003 0.00010 0.00007 0.00017 2.12317 A23 2.05819 -0.00003 -0.00002 -0.00018 -0.00019 2.05800 A24 2.10131 0.00000 -0.00003 0.00006 0.00003 2.10134 A25 2.03629 0.00008 0.00010 0.00031 0.00041 2.03670 A26 2.11211 0.00000 0.00039 -0.00001 0.00038 2.11248 A27 1.86616 -0.00003 -0.00018 0.00031 0.00012 1.86628 A28 1.88030 0.00000 -0.00002 0.00022 0.00020 1.88050 A29 2.08569 0.00027 0.00024 0.00051 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3.04042 -0.00005 -0.00014 0.00402 0.00388 3.04430 D157 -1.15423 -0.00003 -0.00042 0.00328 0.00286 -1.15137 D158 0.91675 0.00012 0.00119 0.00506 0.00625 0.92300 D159 -1.14636 -0.00010 -0.00044 0.00473 0.00429 -1.14207 D160 0.94217 -0.00008 -0.00072 0.00399 0.00327 0.94545 D161 3.01315 0.00007 0.00089 0.00577 0.00667 3.01982 D162 1.09124 -0.00003 -0.00011 -0.00012 -0.00023 1.09101 D163 -3.07273 0.00005 -0.00025 -0.00141 -0.00165 -3.07438 D164 -1.00250 -0.00007 -0.00044 -0.00103 -0.00147 -1.00397 D165 -2.48900 -0.00005 0.00067 -0.00476 -0.00409 -2.49309 D166 -0.40215 0.00001 0.00112 -0.00315 -0.00203 -0.40418 D167 1.70003 -0.00002 0.00154 -0.00516 -0.00362 1.69641 D168 1.69938 0.00000 0.00118 -0.00566 -0.00449 1.69489 D169 -2.49696 0.00006 0.00163 -0.00406 -0.00243 -2.49939 D170 -0.39478 0.00003 0.00205 -0.00607 -0.00401 -0.39879 D171 -0.41446 0.00002 -0.00121 -0.00617 -0.00738 -0.42184 D172 1.67239 0.00009 -0.00076 -0.00456 -0.00531 1.66707 D173 -2.50862 0.00005 -0.00033 -0.00657 -0.00690 -2.51552 D174 2.35338 0.00007 0.02021 0.00220 0.02240 2.37578 D175 0.23432 0.00022 0.02161 0.00385 0.02546 0.25978 D176 -1.86649 0.00020 0.02031 0.00450 0.02482 -1.84167 D177 2.72139 -0.00003 0.00169 -0.00117 0.00052 2.72191 D178 -1.48478 -0.00002 0.00174 -0.00034 0.00141 -1.48337 D179 0.64000 0.00000 0.00203 -0.00067 0.00135 0.64135 D180 3.10153 -0.00002 0.00020 0.00004 0.00024 3.10177 D181 0.01407 0.00004 -0.00097 0.00129 0.00032 0.01439 D182 -1.06642 0.00000 0.00014 0.00065 0.00079 -1.06563 D183 1.04041 0.00001 0.00006 0.00076 0.00082 1.04123 D184 3.12681 0.00001 0.00013 0.00059 0.00072 3.12754 D185 -2.59061 0.00005 0.00185 0.00075 0.00260 -2.58801 D186 1.57409 0.00005 0.00188 -0.00026 0.00162 1.57570 D187 -0.51165 0.00001 0.00166 0.00019 0.00185 -0.50980 D188 1.67320 0.00002 0.00099 0.00067 0.00166 1.67487 D189 -0.44529 0.00001 0.00103 -0.00034 0.00068 -0.44461 D190 -2.53102 -0.00003 0.00080 0.00011 0.00091 -2.53011 D191 -0.53404 0.00006 0.00196 0.00053 0.00249 -0.53155 D192 -2.65253 0.00006 0.00200 -0.00049 0.00151 -2.65102 D193 1.54493 0.00002 0.00177 -0.00003 0.00174 1.54667 D194 -0.67090 0.00005 -0.00079 0.00108 0.00030 -0.67060 D195 -2.72173 0.00008 -0.00093 0.00125 0.00032 -2.72141 D196 1.56378 -0.00011 -0.00213 0.00119 -0.00094 1.56284 D197 2.44995 0.00014 0.00234 -0.00243 -0.00009 2.44987 D198 -0.71582 -0.00006 0.00011 -0.00489 -0.00478 -0.72059 D199 -1.76376 0.00004 0.00189 -0.00283 -0.00094 -1.76470 D200 1.35366 -0.00016 -0.00034 -0.00529 -0.00563 1.34802 D201 0.21396 0.00017 0.00322 -0.00272 0.00050 0.21446 D202 -2.95181 -0.00004 0.00099 -0.00518 -0.00419 -2.95600 D203 1.61047 0.00000 0.00136 -0.00054 0.00083 1.61130 D204 -0.48609 -0.00002 0.00126 -0.00099 0.00027 -0.48582 D205 -2.56027 0.00005 0.00138 -0.00046 0.00093 -2.55934 D206 -0.45405 0.00000 0.00131 -0.00100 0.00031 -0.45374 D207 -2.55061 -0.00002 0.00120 -0.00145 -0.00024 -2.55086 D208 1.65839 0.00005 0.00133 -0.00092 0.00041 1.65880 D209 -2.55791 0.00002 0.00121 -0.00067 0.00054 -2.55737 D210 1.62871 0.00000 0.00111 -0.00112 -0.00002 1.62870 D211 -0.44547 0.00006 0.00123 -0.00059 0.00064 -0.44483 D212 1.16676 -0.00006 -0.00041 -0.00046 -0.00087 1.16589 D213 -0.92244 -0.00001 -0.00011 -0.00076 -0.00087 -0.92331 D214 -2.96028 -0.00005 -0.00019 -0.00068 -0.00087 -2.96115 D215 0.57554 0.00008 -0.00039 0.00362 0.00323 0.57876 D216 2.70983 0.00002 -0.00086 0.00355 0.00270 2.71253 D217 -1.53876 0.00004 -0.00077 0.00370 0.00293 -1.53583 D218 -0.61825 0.00002 -0.00109 0.00166 0.00057 -0.61768 D219 1.41037 -0.00001 -0.00076 0.00096 0.00020 1.41057 D220 -2.86564 0.00003 -0.00083 0.00088 0.00004 -2.86560 D221 1.47179 0.00001 -0.00111 0.00194 0.00083 1.47262 D222 -2.78278 -0.00001 -0.00077 0.00124 0.00047 -2.78231 D223 -0.77560 0.00002 -0.00085 0.00115 0.00031 -0.77529 D224 -2.70055 0.00005 -0.00093 0.00195 0.00102 -2.69953 D225 -0.67193 0.00003 -0.00060 0.00126 0.00066 -0.67128 D226 1.33524 0.00007 -0.00067 0.00117 0.00050 1.33574 D227 -2.93078 -0.00003 -0.00106 -0.00154 -0.00260 -2.93338 D228 -0.80672 -0.00005 -0.00120 -0.00142 -0.00262 -0.80934 D229 1.29510 0.00003 -0.00092 -0.00111 -0.00204 1.29307 D230 -0.99576 -0.00007 0.00030 -0.00201 -0.00170 -0.99746 D231 1.09000 -0.00003 -0.00002 -0.00113 -0.00115 1.08885 D232 -3.11313 -0.00004 0.00004 -0.00160 -0.00156 -3.11469 D233 -3.02255 -0.00004 0.00030 -0.00154 -0.00124 -3.02379 D234 -0.93680 -0.00001 -0.00002 -0.00066 -0.00068 -0.93748 D235 1.14326 -0.00002 0.00004 -0.00113 -0.00110 1.14217 D236 1.21710 -0.00003 0.00038 -0.00104 -0.00066 1.21643 D237 -2.98033 0.00001 0.00005 -0.00016 -0.00011 -2.98044 D238 -0.90027 0.00000 0.00011 -0.00064 -0.00052 -0.90080 D239 1.11014 -0.00002 0.00124 0.00012 0.00137 1.11150 D240 -1.09753 -0.00005 0.00135 -0.00090 0.00045 -1.09707 D241 3.12939 -0.00001 0.00114 -0.00009 0.00106 3.13044 D242 -0.00966 -0.00003 -0.00097 0.00034 -0.00063 -0.01029 D243 -3.12730 0.00018 0.00125 0.00278 0.00403 -3.12327 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.038095 0.001800 NO RMS Displacement 0.007920 0.001200 NO Predicted change in Energy=-2.055805D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:31:32 2014, MaxMem= 1048576000 cpu: 4.9 (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 -7.563949 -0.159521 0.899932 2 6 0 -5.985321 0.052772 -0.862817 3 6 0 -6.662689 1.380045 -1.241972 4 6 0 -8.178641 1.209366 -1.079633 5 6 0 -8.492522 0.534218 0.225322 6 1 0 -6.455284 1.557903 -2.307199 7 1 0 -8.625967 2.212631 -1.096106 8 1 0 -9.477901 0.627992 0.668672 9 1 0 -6.362009 -0.727903 -1.535209 10 8 0 -6.275289 -0.329012 0.478427 11 8 0 -4.579425 0.058299 -1.037399 12 8 0 -6.254734 2.460716 -0.433595 13 1 0 -5.374295 2.741890 -0.756561 14 8 0 -8.620006 0.445957 -2.215075 15 1 0 -9.488530 0.071182 -1.999843 16 6 0 -7.874581 -0.786285 2.235117 17 8 0 -7.219401 -1.901009 2.614370 18 8 0 -8.694564 -0.288646 2.973592 19 6 0 -6.595385 -2.808206 1.683061 20 1 0 -6.622598 -3.780445 2.179235 21 1 0 -7.159855 -2.866522 0.747558 22 1 0 -5.565257 -2.521819 1.472385 23 6 0 -2.439796 -0.547068 -0.174701 24 6 0 -0.945640 1.255552 -0.565627 25 6 0 -1.818402 2.008363 0.465978 26 6 0 -3.300245 1.820948 0.120987 27 6 0 -3.697539 0.307712 0.067195 28 1 0 -1.927585 -0.679284 0.784276 29 1 0 -1.575110 3.077688 0.404803 30 1 0 -3.901582 2.324922 0.881701 31 1 0 -4.167637 0.006530 1.000220 32 1 0 -0.715111 1.892178 -1.423428 33 8 0 -1.581961 0.117823 -1.105347 34 8 0 0.263640 0.918540 0.101891 35 8 0 -1.640121 1.522794 1.789478 36 1 0 -0.687288 1.557266 1.973248 37 8 0 -3.561308 2.470492 -1.128397 38 1 0 -3.652779 1.762090 -1.791337 39 6 0 -2.801930 -1.946801 -0.653467 40 8 0 -2.175896 -2.307225 -1.778191 41 8 0 -3.561957 -2.657288 -0.029057 42 6 0 -2.468624 -3.638897 -2.243337 43 1 0 -1.877588 -3.763777 -3.150294 44 1 0 -2.183170 -4.376421 -1.489265 45 1 0 -3.535186 -3.739237 -2.459126 46 6 0 2.628193 0.950806 -0.430317 47 6 0 3.637047 -0.959050 0.546109 48 6 0 2.751363 -1.751413 -0.452107 49 6 0 1.314403 -1.226276 -0.404089 50 6 0 1.266703 0.304178 -0.724251 51 1 0 3.283694 0.739925 -1.286402 52 1 0 2.749722 -2.799501 -0.125002 53 1 0 0.710627 -1.756784 -1.149470 54 1 0 1.017647 0.458218 -1.775847 55 1 0 3.604046 -1.415453 1.537900 56 8 0 3.189271 0.379679 0.751173 57 8 0 4.951689 -0.958423 0.039284 58 8 0 3.210339 -1.640797 -1.786736 59 1 0 4.099269 -2.036292 -1.804938 60 8 0 0.825245 -1.499291 0.901170 61 1 0 0.359267 -0.694453 1.186330 62 6 0 2.532109 2.465534 -0.320786 63 8 0 3.342565 2.973104 0.622608 64 8 0 1.836089 3.131193 -1.056060 65 6 0 3.330957 4.411327 0.735640 66 1 0 3.659961 4.868388 -0.200585 67 1 0 2.324805 4.764168 0.973600 68 1 0 4.022622 4.642618 1.545180 69 6 0 7.258818 -1.654771 0.263999 70 6 0 7.532812 0.551323 -0.690375 71 6 0 6.800813 1.269427 0.463018 72 6 0 6.405861 0.285331 1.577815 73 6 0 6.016888 -1.076727 0.984256 74 1 0 7.820833 -2.254044 0.989776 75 1 0 5.893531 1.739776 0.059977 76 1 0 7.299579 0.124951 2.192148 77 1 0 5.711727 -1.759140 1.785979 78 1 0 6.814625 0.244415 -1.459523 79 8 0 8.178483 -0.650175 -0.175745 80 8 0 8.492899 1.330140 -1.287969 81 1 0 8.866169 1.898142 -0.587790 82 8 0 7.680933 2.267090 0.970619 83 1 0 7.301469 2.583118 1.806619 84 8 0 5.441468 0.852148 2.442820 85 1 0 4.628533 1.019352 1.922728 86 6 0 6.898468 -2.597520 -0.906622 87 8 0 7.695828 -2.447364 -1.973717 88 8 0 6.007621 -3.414124 -0.861039 89 1 0 8.337812 -1.737744 -1.747075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1355018 0.0220565 0.0207844 Leave Link 202 at Sat Mar 29 13:31:32 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 7738.7198617125 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 13:31:32 2014, MaxMem= 1048576000 cpu: 0.6 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:31:38 2014, MaxMem= 1048576000 cpu: 42.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:31:38 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000338 0.000460 0.000361 Rot= 1.000000 0.000012 0.000025 -0.000027 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= -2856.86131725015 Leave Link 401 at Sat Mar 29 13:31:49 2014, MaxMem= 1048576000 cpu: 91.2 (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= -2856.96926601863 DIIS: error= 2.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96926601863 IErMin= 1 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=3.20D-03 OVMax= 2.97D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.59D-05 CP: 1.00D+00 E= -2856.96951123360 Delta-E= -0.000245214973 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96951123360 IErMin= 2 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 1.56D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-01 0.104D+01 Coeff: -0.379D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.51D-06 MaxDP=4.10D-04 DE=-2.45D-04 OVMax= 7.84D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96973022466 Delta-E= -0.000218991061 Rises=F Damp=F DIIS: error= 8.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96973022466 IErMin= 1 ErrMin= 8.42D-05 ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.51D-06 MaxDP=4.10D-04 DE=-2.19D-04 OVMax= 1.74D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 E= -2856.96971768331 Delta-E= 0.000012541353 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96973022466 IErMin= 1 ErrMin= 8.42D-05 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-05 BMatP= 1.57D-05 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: 0.610D+00 0.390D+00 Coeff-En: 0.661D+00 0.339D+00 Coeff: 0.638D+00 0.362D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.42D-06 MaxDP=7.30D-04 DE= 1.25D-05 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.00D-06 CP: 1.00D+00 9.08D-01 E= -2856.96974307479 Delta-E= -0.000025391479 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96974307479 IErMin= 3 ErrMin= 3.01D-05 ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-07 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-01 0.135D+00 0.773D+00 Coeff: 0.924D-01 0.135D+00 0.773D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.86D-04 DE=-2.54D-05 OVMax= 3.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 9.19D-01 9.26D-01 E= -2856.96974316563 Delta-E= -0.000000090839 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96974316563 IErMin= 4 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-07 BMatP= 8.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-02 0.499D-01 0.528D+00 0.425D+00 Coeff: -0.280D-02 0.499D-01 0.528D+00 0.425D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.95D-07 MaxDP=7.84D-05 DE=-9.08D-08 OVMax= 1.24D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 9.22D-01 9.33D-01 4.74D-01 E= -2856.96974370249 Delta-E= -0.000000536867 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96974370249 IErMin= 5 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-09 BMatP= 7.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.249D-01 0.274D+00 0.230D+00 0.475D+00 Coeff: -0.317D-02 0.249D-01 0.274D+00 0.230D+00 0.475D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=8.52D-06 DE=-5.37D-07 OVMax= 1.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.70D-08 CP: 1.00D+00 9.23D-01 9.31D-01 4.65D-01 6.10D-01 E= -2856.96974370846 Delta-E= -0.000000005968 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96974370846 IErMin= 6 ErrMin= 5.23D-07 ErrMax= 5.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-10 BMatP= 7.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.104D-01 0.115D+00 0.978D-01 0.270D+00 0.508D+00 Coeff: -0.158D-02 0.104D-01 0.115D+00 0.978D-01 0.270D+00 0.508D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=3.27D-06 DE=-5.97D-09 OVMax= 6.67D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 1.00D+00 9.23D-01 9.30D-01 4.65D-01 6.40D-01 CP: 7.81D-01 E= -2856.96974370878 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96974370878 IErMin= 7 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-11 BMatP= 5.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-03 0.230D-02 0.260D-01 0.223D-01 0.877D-01 0.309D+00 Coeff-Com: 0.553D+00 Coeff: -0.454D-03 0.230D-02 0.260D-01 0.223D-01 0.877D-01 0.309D+00 Coeff: 0.553D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.36D-06 DE=-3.22D-10 OVMax= 2.02D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.33D-09 CP: 1.00D+00 9.23D-01 9.31D-01 4.65D-01 6.49D-01 CP: 8.18D-01 7.33D-01 E= -2856.96974370909 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 6.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96974370909 IErMin= 8 ErrMin= 6.79D-08 ErrMax= 6.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 8.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-04-0.181D-03-0.173D-02-0.140D-02 0.108D-01 0.105D+00 Coeff-Com: 0.327D+00 0.560D+00 Coeff: -0.270D-04-0.181D-03-0.173D-02-0.140D-02 0.108D-01 0.105D+00 Coeff: 0.327D+00 0.560D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=3.79D-07 DE=-3.04D-10 OVMax= 6.25D-07 SCF Done: E(RB3LYP) = -2856.96974371 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0086 KE= 2.832474007546D+03 PE=-2.216959257961D+04 EE= 8.741428966643D+03 Leave Link 502 at Sat Mar 29 13:37:19 2014, MaxMem= 1048576000 cpu: 2626.5 (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 13:37:20 2014, MaxMem= 1048576000 cpu: 6.1 (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 13:37:20 2014, MaxMem= 1048576000 cpu: 0.3 (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 13:39:13 2014, MaxMem= 1048576000 cpu: 906.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.64615201D+00 6.05398604D-01-5.65227735D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051960 -0.000010380 -0.000045489 2 6 -0.000133378 -0.000088669 0.000182494 3 6 -0.000013085 0.000014977 -0.000040374 4 6 -0.000061685 -0.000030967 -0.000135305 5 6 0.000043718 0.000005956 0.000047373 6 1 -0.000018714 -0.000001795 0.000027149 7 1 0.000002594 -0.000015338 0.000035640 8 1 0.000015366 0.000005275 -0.000002663 9 1 0.000039995 0.000019394 0.000030182 10 8 0.000092890 0.000003470 -0.000120328 11 8 0.000024186 0.000132490 -0.000098837 12 8 0.000046859 -0.000007089 0.000009350 13 1 -0.000041929 0.000025519 -0.000017479 14 8 0.000081216 -0.000035293 0.000085783 15 1 -0.000032115 0.000063111 -0.000033957 16 6 -0.000030381 -0.000004277 0.000139233 17 8 0.000038793 0.000079096 -0.000026926 18 8 0.000054400 -0.000067787 -0.000097143 19 6 -0.000031087 0.000044420 -0.000000851 20 1 -0.000020283 0.000018522 -0.000019458 21 1 0.000002995 -0.000015403 0.000009533 22 1 -0.000036116 0.000024004 0.000016904 23 6 0.000113164 0.000131126 -0.000052697 24 6 0.000345048 0.000070631 0.000285844 25 6 -0.000096423 0.000088957 -0.000075712 26 6 -0.000001152 0.000074487 -0.000020246 27 6 -0.000048944 -0.000181845 0.000118607 28 1 0.000036027 -0.000007206 -0.000022758 29 1 -0.000024590 -0.000053401 0.000000332 30 1 0.000047333 -0.000062487 0.000020020 31 1 -0.000043614 0.000010405 -0.000029459 32 1 -0.000030872 -0.000021666 0.000003918 33 8 -0.000147572 -0.000194404 -0.000044579 34 8 0.000081289 -0.000013023 -0.000260401 35 8 0.000136240 -0.000009845 0.000067684 36 1 -0.000134337 0.000006040 -0.000015745 37 8 0.000096289 0.000100603 0.000030124 38 1 -0.000040864 -0.000113694 -0.000035839 39 6 -0.000046504 -0.000065252 -0.000040454 40 8 0.000003873 0.000063628 0.000081978 41 8 0.000052601 0.000006955 -0.000040560 42 6 0.000010302 -0.000039505 0.000000400 43 1 -0.000017404 -0.000003665 0.000024993 44 1 -0.000007617 0.000013166 -0.000025116 45 1 0.000014538 0.000007528 0.000005013 46 6 -0.000010427 0.000195043 -0.000073608 47 6 0.000198893 -0.000078904 0.000042931 48 6 -0.000084272 0.000061528 0.000003241 49 6 -0.000010376 -0.000097754 -0.000133471 50 6 -0.000075320 0.000145261 0.000125657 51 1 -0.000037982 0.000025890 0.000075444 52 1 0.000053312 0.000012311 -0.000001289 53 1 0.000038779 -0.000004111 0.000036234 54 1 0.000047120 -0.000017746 0.000028095 55 1 -0.000044556 -0.000036350 -0.000052696 56 8 0.000004806 -0.000068040 0.000064246 57 8 -0.000184444 -0.000052625 -0.000115642 58 8 0.000087309 -0.000097561 0.000049054 59 1 0.000044961 0.000004000 -0.000024317 60 8 -0.000075254 0.000033603 0.000179648 61 1 -0.000119537 0.000050336 -0.000130166 62 6 -0.000183377 -0.000043734 0.000028076 63 8 0.000074335 0.000018807 0.000002213 64 8 0.000019336 -0.000004741 0.000006889 65 6 -0.000012341 0.000000980 -0.000016755 66 1 -0.000000816 -0.000005452 0.000024005 67 1 0.000019621 0.000001260 -0.000002326 68 1 -0.000014090 0.000003608 -0.000027055 69 6 -0.000027317 0.000009323 0.000046870 70 6 -0.000014154 0.000008022 0.000024719 71 6 -0.000057116 0.000013046 -0.000068214 72 6 0.000009149 0.000041045 0.000015528 73 6 0.000041023 -0.000028869 0.000036486 74 1 -0.000023255 0.000017800 -0.000018571 75 1 0.000028737 -0.000023059 0.000023266 76 1 -0.000010898 -0.000018634 -0.000008948 77 1 0.000013094 0.000003614 -0.000030738 78 1 0.000048763 -0.000023356 0.000019490 79 8 -0.000005939 0.000023201 -0.000039260 80 8 -0.000046938 -0.000007450 -0.000052527 81 1 0.000006974 -0.000017318 0.000025576 82 8 0.000021771 0.000032677 0.000061013 83 1 0.000001805 -0.000009098 -0.000007961 84 8 -0.000027373 -0.000047467 0.000007319 85 1 0.000019236 0.000071719 -0.000058191 86 6 -0.000017515 -0.000140080 -0.000064950 87 8 -0.000064651 0.000028856 0.000008394 88 8 0.000081491 0.000086206 0.000035767 89 1 0.000018344 -0.000032552 0.000036351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345048 RMS 0.000069662 Leave Link 716 at Sat Mar 29 13:39:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266856 RMS 0.000051734 Search for a local minimum. Step number 56 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51734D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 DE= -1.87D-05 DEPred=-2.06D-05 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 2.3784D-01 1.8087D-01 Trust test= 9.09D-01 RLast= 6.03D-02 DXMaxT set to 1.81D-01 ITU= 1 1 0 1 -1 1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 ITU= 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00148 0.00257 0.00333 0.00360 0.00428 Eigenvalues --- 0.00464 0.00564 0.00606 0.00620 0.00648 Eigenvalues --- 0.00693 0.00768 0.00896 0.01011 0.01108 Eigenvalues --- 0.01179 0.01237 0.01274 0.01290 0.01343 Eigenvalues --- 0.01383 0.01422 0.01478 0.01496 0.01532 Eigenvalues --- 0.01583 0.01585 0.01654 0.01676 0.01862 Eigenvalues --- 0.02092 0.02125 0.02161 0.02220 0.02273 Eigenvalues --- 0.02346 0.02441 0.02817 0.03046 0.03127 Eigenvalues --- 0.03393 0.03475 0.03749 0.03783 0.03838 Eigenvalues --- 0.04044 0.04294 0.04355 0.04444 0.04571 Eigenvalues --- 0.04610 0.04645 0.04690 0.04740 0.04830 Eigenvalues --- 0.04876 0.04952 0.04978 0.05032 0.05095 Eigenvalues --- 0.05114 0.05145 0.05325 0.05356 0.05408 Eigenvalues --- 0.05515 0.05571 0.05734 0.05765 0.05944 Eigenvalues --- 0.05967 0.06015 0.06053 0.06210 0.06333 Eigenvalues --- 0.06512 0.06533 0.06645 0.06766 0.06790 Eigenvalues --- 0.06951 0.06988 0.07032 0.07102 0.07156 Eigenvalues --- 0.07281 0.07421 0.07504 0.07713 0.08194 Eigenvalues --- 0.08525 0.08760 0.08792 0.09275 0.09316 Eigenvalues --- 0.09709 0.09886 0.10070 0.10238 0.10243 Eigenvalues --- 0.10477 0.10690 0.10699 0.10752 0.11325 Eigenvalues --- 0.11586 0.11654 0.12285 0.12600 0.13267 Eigenvalues --- 0.13509 0.14563 0.15371 0.15693 0.15909 Eigenvalues --- 0.15929 0.15985 0.15988 0.15994 0.15996 Eigenvalues --- 0.16001 0.16002 0.16018 0.16023 0.16026 Eigenvalues --- 0.16051 0.16113 0.16149 0.16217 0.16318 Eigenvalues --- 0.16325 0.16515 0.16587 0.16872 0.17216 Eigenvalues --- 0.17380 0.17521 0.17823 0.18109 0.18686 Eigenvalues --- 0.19174 0.19437 0.19730 0.19938 0.20351 Eigenvalues --- 0.20658 0.20966 0.21059 0.21819 0.22161 Eigenvalues --- 0.22597 0.23565 0.23985 0.24319 0.24559 Eigenvalues --- 0.24889 0.24943 0.25017 0.25050 0.25166 Eigenvalues --- 0.25230 0.25272 0.25443 0.25767 0.26268 Eigenvalues --- 0.26574 0.26866 0.27025 0.27228 0.27385 Eigenvalues --- 0.27613 0.27839 0.27896 0.28247 0.28362 Eigenvalues --- 0.28540 0.29255 0.29549 0.29960 0.30363 Eigenvalues --- 0.30452 0.30471 0.30531 0.30576 0.30608 Eigenvalues --- 0.30632 0.30656 0.30730 0.30778 0.30845 Eigenvalues --- 0.30887 0.30895 0.30943 0.31093 0.31150 Eigenvalues --- 0.31178 0.31238 0.31527 0.31627 0.31670 Eigenvalues --- 0.31766 0.31791 0.31878 0.31935 0.31938 Eigenvalues --- 0.31949 0.31991 0.32279 0.32932 0.33078 Eigenvalues --- 0.33543 0.34222 0.34530 0.36672 0.37404 Eigenvalues --- 0.38452 0.39174 0.39589 0.40111 0.40429 Eigenvalues --- 0.40608 0.40841 0.41059 0.41210 0.41405 Eigenvalues --- 0.41929 0.42394 0.42560 0.42755 0.42962 Eigenvalues --- 0.43168 0.43565 0.43996 0.44330 0.44563 Eigenvalues --- 0.45765 0.46725 0.47337 0.48109 0.49924 Eigenvalues --- 0.50878 0.51794 0.52186 0.52673 0.52860 Eigenvalues --- 0.53232 0.53343 0.53440 0.53570 0.53883 Eigenvalues --- 0.53941 0.54125 0.54455 0.54765 0.55571 Eigenvalues --- 0.61325 0.70771 0.87955 0.89869 0.90113 Eigenvalues --- 0.90226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-3.35139381D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.86D-04 SmlDif= 1.00D-05 RMS Error= 0.1815302968D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81917 0.15862 0.06359 -0.06995 0.02857 Iteration 1 RMS(Cart)= 0.01348527 RMS(Int)= 0.00003686 Iteration 2 RMS(Cart)= 0.00007161 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000076 ITry= 1 IFail=0 DXMaxC= 7.61D-02 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53436 -0.00004 0.00003 -0.00011 -0.00009 2.53428 R2 2.58211 0.00005 -0.00002 0.00017 0.00014 2.58226 R3 2.84844 -0.00001 -0.00004 0.00001 -0.00003 2.84841 R4 2.90566 0.00003 0.00005 0.00000 0.00004 2.90570 R5 2.07307 -0.00005 -0.00004 -0.00002 -0.00006 2.07301 R6 2.69163 -0.00012 0.00004 -0.00055 -0.00052 2.69112 R7 2.67718 0.00006 -0.00003 0.00023 0.00020 2.67739 R8 2.89911 -0.00002 -0.00009 -0.00005 -0.00013 2.89898 R9 2.07815 -0.00003 -0.00005 0.00004 -0.00001 2.07814 R10 2.66428 0.00001 0.00001 -0.00005 -0.00003 2.66425 R11 2.83916 -0.00001 -0.00004 0.00009 0.00004 2.83920 R12 2.07604 -0.00002 -0.00005 0.00005 0.00000 2.07604 R13 2.71676 -0.00007 0.00018 -0.00037 -0.00019 2.71657 R14 2.04957 -0.00001 -0.00002 -0.00001 -0.00003 2.04954 R15 2.71231 0.00003 -0.00008 -0.00037 -0.00045 2.71186 R16 1.85014 -0.00003 0.00000 -0.00003 -0.00004 1.85010 R17 1.83324 0.00000 0.00001 -0.00004 -0.00003 1.83322 R18 2.54637 -0.00014 -0.00003 -0.00016 -0.00018 2.54619 R19 2.28755 -0.00013 0.00001 -0.00015 -0.00015 2.28741 R20 2.72523 -0.00008 -0.00002 -0.00032 -0.00033 2.72490 R21 2.06333 -0.00002 -0.00003 0.00000 -0.00003 2.06331 R22 2.06767 -0.00001 -0.00005 0.00010 0.00004 2.06771 R23 2.05934 -0.00003 -0.00001 -0.00003 -0.00004 2.05930 R24 2.90986 0.00007 0.00018 0.00027 0.00044 2.91030 R25 2.06964 0.00000 0.00010 0.00001 0.00011 2.06975 R26 2.70176 -0.00012 0.00002 -0.00037 -0.00035 2.70141 R27 2.87810 0.00001 0.00009 0.00018 0.00027 2.87837 R28 2.92306 0.00001 0.00004 -0.00011 -0.00007 2.92300 R29 2.06513 -0.00002 -0.00011 0.00005 -0.00007 2.06507 R30 2.66621 0.00014 -0.00014 0.00106 0.00092 2.66713 R31 2.68681 -0.00027 0.00035 -0.00130 -0.00095 2.68586 R32 2.89690 -0.00006 0.00006 -0.00017 -0.00010 2.89679 R33 2.07559 -0.00006 -0.00003 -0.00020 -0.00023 2.07537 R34 2.68528 0.00005 -0.00005 0.00026 0.00020 2.68549 R35 2.95826 0.00005 -0.00018 0.00031 0.00014 2.95840 R36 2.06515 -0.00004 -0.00005 -0.00001 -0.00006 2.06509 R37 2.70635 -0.00001 0.00015 -0.00030 -0.00015 2.70620 R38 2.05471 -0.00001 0.00000 0.00002 0.00002 2.05474 R39 2.71627 -0.00026 0.00041 -0.00096 -0.00055 2.71572 R40 1.83493 -0.00013 0.00009 -0.00054 -0.00045 1.83448 R41 1.84158 0.00011 -0.00003 0.00025 0.00023 1.84180 R42 2.52604 -0.00008 0.00001 -0.00025 -0.00023 2.52581 R43 2.29298 -0.00006 -0.00004 0.00005 0.00001 2.29299 R44 2.72239 0.00002 0.00008 0.00016 0.00023 2.72262 R45 2.05927 -0.00003 -0.00003 -0.00004 -0.00007 2.05920 R46 2.06495 -0.00003 -0.00002 -0.00005 -0.00007 2.06488 R47 2.06507 -0.00002 -0.00003 0.00000 -0.00003 2.06504 R48 2.90193 -0.00011 -0.00004 -0.00028 -0.00032 2.90162 R49 2.07615 -0.00009 0.00002 -0.00002 0.00000 2.07615 R50 2.69703 0.00006 -0.00046 0.00038 -0.00008 2.69695 R51 2.87563 -0.00002 0.00006 0.00001 0.00006 2.87570 R52 2.93286 -0.00009 -0.00014 0.00055 0.00040 2.93326 R53 2.06408 -0.00003 -0.00006 -0.00003 -0.00009 2.06399 R54 2.69559 0.00011 -0.00012 0.00038 0.00026 2.69585 R55 2.66254 -0.00013 0.00014 -0.00041 -0.00026 2.66228 R56 2.89253 0.00008 -0.00013 -0.00048 -0.00060 2.89193 R57 2.07482 -0.00001 -0.00003 0.00005 0.00002 2.07484 R58 2.67524 0.00001 0.00003 -0.00011 -0.00008 2.67516 R59 2.95612 0.00005 -0.00031 0.00004 -0.00026 2.95585 R60 2.07145 -0.00004 0.00016 0.00008 0.00024 2.07169 R61 2.68415 0.00010 0.00009 -0.00011 -0.00002 2.68413 R62 2.06284 -0.00004 -0.00012 0.00007 -0.00005 2.06279 R63 2.70014 -0.00002 -0.00008 0.00029 0.00021 2.70035 R64 1.83891 0.00004 -0.00005 0.00002 -0.00003 1.83888 R65 1.83821 0.00006 0.00013 0.00033 0.00046 1.83866 R66 2.53847 0.00004 -0.00013 0.00023 0.00009 2.53856 R67 2.28975 -0.00002 0.00008 -0.00001 0.00007 2.28982 R68 2.72632 0.00000 0.00001 0.00000 0.00000 2.72632 R69 2.06462 -0.00002 -0.00002 -0.00003 -0.00005 2.06457 R70 2.06445 -0.00002 -0.00002 0.00000 -0.00002 2.06442 R71 2.05907 -0.00003 -0.00003 -0.00001 -0.00004 2.05902 R72 2.92468 -0.00004 -0.00001 -0.00044 -0.00045 2.92423 R73 2.07159 -0.00004 -0.00003 0.00000 -0.00002 2.07157 R74 2.70460 0.00002 0.00001 0.00019 0.00019 2.70480 R75 2.92082 0.00002 -0.00006 0.00003 -0.00003 2.92080 R76 2.91644 0.00001 0.00012 -0.00018 -0.00006 2.91638 R77 2.07145 -0.00004 -0.00002 -0.00009 -0.00011 2.07134 R78 2.75494 -0.00001 -0.00003 -0.00002 -0.00005 2.75489 R79 2.59481 -0.00003 -0.00001 0.00002 0.00001 2.59482 R80 2.90748 -0.00002 -0.00008 0.00019 0.00011 2.90759 R81 2.07598 -0.00004 -0.00003 -0.00007 -0.00010 2.07587 R82 2.69085 0.00005 0.00002 0.00006 0.00008 2.69094 R83 2.90232 0.00001 0.00011 0.00005 0.00015 2.90247 R84 2.07169 -0.00001 -0.00004 0.00005 0.00001 2.07170 R85 2.67219 -0.00002 0.00001 -0.00021 -0.00020 2.67199 R86 2.07145 -0.00003 -0.00002 -0.00004 -0.00006 2.07138 R87 1.84402 0.00001 0.00000 0.00006 0.00006 1.84407 R88 1.83485 -0.00001 0.00002 -0.00007 -0.00005 1.83480 R89 1.85089 0.00003 0.00002 0.00003 0.00004 1.85093 R90 2.53323 -0.00006 0.00011 -0.00017 -0.00006 2.53318 R91 2.28534 -0.00012 -0.00006 -0.00006 -0.00012 2.28522 R92 1.85835 0.00000 -0.00003 0.00011 0.00008 1.85843 A1 2.16758 0.00002 0.00003 0.00005 0.00008 2.16766 A2 2.11528 -0.00001 -0.00006 0.00014 0.00008 2.11536 A3 1.99987 -0.00001 0.00004 -0.00023 -0.00018 1.99969 A4 1.88796 -0.00002 -0.00015 0.00062 0.00047 1.88843 A5 1.95400 0.00001 0.00008 -0.00008 0.00000 1.95400 A6 1.98604 0.00003 0.00021 -0.00107 -0.00086 1.98518 A7 1.89285 0.00003 -0.00007 0.00024 0.00017 1.89302 A8 1.84211 -0.00001 -0.00021 0.00034 0.00013 1.84224 A9 1.89559 -0.00003 0.00010 0.00003 0.00014 1.89572 A10 1.88934 0.00000 -0.00005 0.00028 0.00023 1.88957 A11 1.87065 0.00001 -0.00003 0.00012 0.00009 1.87074 A12 1.97446 0.00001 0.00005 -0.00032 -0.00027 1.97419 A13 1.88268 -0.00002 0.00004 -0.00011 -0.00007 1.88261 A14 1.88654 0.00000 -0.00010 0.00008 -0.00002 1.88653 A15 1.95719 -0.00001 0.00007 -0.00003 0.00005 1.95724 A16 1.92660 -0.00002 0.00003 -0.00019 -0.00015 1.92645 A17 1.87461 -0.00001 0.00000 -0.00006 -0.00006 1.87456 A18 1.85341 0.00000 0.00001 0.00001 0.00003 1.85344 A19 1.91595 -0.00001 0.00015 -0.00041 -0.00026 1.91568 A20 1.96409 0.00003 -0.00022 0.00048 0.00026 1.96434 A21 1.92633 0.00001 0.00002 0.00017 0.00019 1.92651 A22 2.12317 -0.00001 -0.00002 0.00002 0.00000 2.12317 A23 2.05800 0.00000 0.00002 -0.00007 -0.00005 2.05795 A24 2.10134 0.00000 0.00001 0.00001 0.00003 2.10137 A25 2.03670 -0.00001 -0.00003 0.00001 -0.00002 2.03668 A26 2.11248 -0.00010 0.00030 -0.00063 -0.00033 2.11216 A27 1.86628 0.00001 -0.00001 0.00057 0.00056 1.86684 A28 1.88050 0.00001 0.00000 0.00005 0.00004 1.88054 A29 2.08644 -0.00008 -0.00017 -0.00026 -0.00043 2.08601 A30 2.10486 0.00004 0.00004 0.00021 0.00025 2.10511 A31 2.09179 0.00005 0.00014 0.00004 0.00018 2.09197 A32 2.15201 -0.00015 0.00004 -0.00046 -0.00041 2.15160 A33 1.82957 0.00001 0.00009 0.00010 0.00019 1.82976 A34 1.94168 0.00002 0.00006 0.00023 0.00030 1.94198 A35 1.94825 -0.00004 -0.00012 0.00003 -0.00009 1.94816 A36 1.90521 -0.00002 0.00004 -0.00025 -0.00021 1.90500 A37 1.92348 0.00003 0.00003 0.00004 0.00006 1.92354 A38 1.91387 0.00001 -0.00009 -0.00015 -0.00024 1.91363 A39 1.88753 0.00001 -0.00022 -0.00013 -0.00035 1.88719 A40 1.91154 0.00003 0.00002 0.00021 0.00023 1.91177 A41 1.94480 0.00006 -0.00004 -0.00024 -0.00028 1.94451 A42 1.92356 0.00000 0.00010 0.00012 0.00022 1.92378 A43 1.84991 -0.00001 0.00011 0.00023 0.00034 1.85025 A44 1.94491 -0.00008 0.00003 -0.00019 -0.00016 1.94476 A45 1.93799 0.00000 0.00025 -0.00015 0.00011 1.93810 A46 1.97480 -0.00002 -0.00002 -0.00016 -0.00018 1.97463 A47 1.85682 0.00009 -0.00010 0.00037 0.00026 1.85709 A48 1.83862 -0.00001 0.00025 -0.00069 -0.00044 1.83818 A49 1.90412 0.00001 -0.00025 0.00073 0.00047 1.90460 A50 1.95201 -0.00007 -0.00013 -0.00007 -0.00021 1.95180 A51 1.91328 0.00000 -0.00011 -0.00001 -0.00012 1.91316 A52 1.88777 0.00000 0.00003 0.00002 0.00005 1.88782 A53 1.96500 0.00002 0.00012 -0.00030 -0.00018 1.96481 A54 1.89717 0.00001 -0.00004 0.00032 0.00028 1.89744 A55 1.86409 -0.00002 -0.00003 -0.00001 -0.00005 1.86405 A56 1.93560 0.00000 0.00003 0.00001 0.00003 1.93563 A57 1.95114 0.00005 -0.00008 0.00032 0.00024 1.95137 A58 1.89533 -0.00004 0.00006 -0.00017 -0.00011 1.89522 A59 1.89345 -0.00002 -0.00003 -0.00046 -0.00049 1.89296 A60 1.90716 -0.00002 0.00011 -0.00002 0.00009 1.90725 A61 1.94140 -0.00003 0.00009 -0.00040 -0.00031 1.94109 A62 1.87318 0.00005 -0.00015 0.00076 0.00061 1.87379 A63 1.85929 0.00004 -0.00007 0.00034 0.00027 1.85956 A64 1.92875 0.00000 0.00030 -0.00101 -0.00071 1.92804 A65 1.92475 -0.00003 0.00001 -0.00010 -0.00009 1.92466 A66 1.91208 -0.00006 -0.00004 -0.00005 -0.00009 1.91200 A67 1.91153 0.00005 -0.00016 0.00047 0.00031 1.91185 A68 1.92623 0.00001 -0.00004 0.00035 0.00031 1.92654 A69 1.97862 0.00000 0.00011 0.00047 0.00058 1.97920 A70 2.00976 0.00005 -0.00016 0.00077 0.00061 2.01037 A71 1.86216 0.00001 0.00015 0.00010 0.00025 1.86241 A72 1.85551 -0.00009 0.00027 -0.00084 -0.00057 1.85493 A73 1.98334 -0.00008 -0.00007 -0.00027 -0.00034 1.98301 A74 2.12387 0.00007 -0.00007 0.00029 0.00023 2.12410 A75 2.17542 0.00001 0.00010 0.00003 0.00013 2.17556 A76 2.01058 -0.00001 -0.00002 0.00007 0.00005 2.01064 A77 1.83843 0.00001 -0.00002 -0.00001 -0.00003 1.83840 A78 1.92623 0.00001 -0.00002 0.00008 0.00006 1.92629 A79 1.92512 -0.00001 0.00000 -0.00021 -0.00021 1.92490 A80 1.93405 -0.00001 0.00002 0.00002 0.00004 1.93408 A81 1.93316 0.00000 0.00002 0.00007 0.00009 1.93325 A82 1.90631 0.00000 0.00000 0.00006 0.00006 1.90637 A83 1.87445 -0.00002 -0.00018 -0.00035 -0.00053 1.87392 A84 1.91612 -0.00005 0.00017 0.00106 0.00123 1.91735 A85 1.95729 -0.00004 -0.00024 0.00018 -0.00006 1.95723 A86 1.91101 -0.00003 0.00029 -0.00059 -0.00030 1.91071 A87 1.85962 0.00003 0.00008 -0.00021 -0.00013 1.85948 A88 1.94289 0.00011 -0.00010 -0.00017 -0.00027 1.94262 A89 1.93205 0.00000 -0.00012 -0.00029 -0.00041 1.93164 A90 1.97411 0.00005 0.00043 0.00020 0.00062 1.97474 A91 1.87689 -0.00021 -0.00044 -0.00059 -0.00102 1.87587 A92 1.82568 -0.00006 0.00004 -0.00011 -0.00006 1.82562 A93 1.93372 0.00010 0.00009 0.00045 0.00054 1.93426 A94 1.92217 0.00013 0.00001 0.00038 0.00039 1.92257 A95 1.91814 0.00000 0.00012 0.00048 0.00060 1.91875 A96 1.87192 -0.00001 -0.00011 -0.00040 -0.00051 1.87141 A97 1.96216 -0.00006 -0.00009 -0.00043 -0.00052 1.96164 A98 1.89310 0.00004 0.00009 0.00045 0.00054 1.89364 A99 1.88297 0.00007 0.00015 -0.00009 0.00005 1.88303 A100 1.93472 -0.00003 -0.00015 0.00003 -0.00012 1.93460 A101 1.93677 -0.00001 0.00028 0.00020 0.00048 1.93725 A102 1.90680 -0.00006 -0.00011 0.00032 0.00022 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-2.55737 -0.00001 0.00007 -0.00108 -0.00101 -2.55838 D210 1.62870 0.00000 0.00018 -0.00122 -0.00104 1.62765 D211 -0.44483 -0.00003 0.00002 -0.00103 -0.00101 -0.44584 D212 1.16589 0.00000 -0.00004 -0.00026 -0.00030 1.16559 D213 -0.92331 -0.00001 0.00000 -0.00039 -0.00039 -0.92370 D214 -2.96115 0.00001 0.00004 -0.00040 -0.00036 -2.96151 D215 0.57876 0.00001 -0.00061 0.00229 0.00168 0.58044 D216 2.71253 0.00003 -0.00058 0.00234 0.00176 2.71429 D217 -1.53583 0.00000 -0.00065 0.00239 0.00174 -1.53408 D218 -0.61768 0.00001 -0.00034 0.00099 0.00065 -0.61703 D219 1.41057 0.00000 -0.00032 0.00045 0.00014 1.41071 D220 -2.86560 0.00001 -0.00032 0.00069 0.00037 -2.86523 D221 1.47262 0.00001 -0.00037 0.00104 0.00067 1.47329 D222 -2.78231 -0.00001 -0.00035 0.00051 0.00016 -2.78215 D223 -0.77529 0.00000 -0.00035 0.00075 0.00040 -0.77490 D224 -2.69953 -0.00001 -0.00042 0.00111 0.00069 -2.69884 D225 -0.67128 -0.00002 -0.00040 0.00058 0.00018 -0.67109 D226 1.33574 -0.00001 -0.00040 0.00081 0.00042 1.33616 D227 -2.93338 0.00001 0.00072 -0.00076 -0.00004 -2.93342 D228 -0.80934 0.00000 0.00072 -0.00073 -0.00001 -0.80936 D229 1.29307 -0.00001 0.00058 -0.00057 0.00001 1.29307 D230 -0.99746 -0.00002 0.00052 0.00043 0.00096 -0.99650 D231 1.08885 0.00000 0.00039 0.00037 0.00076 1.08961 D232 -3.11469 0.00000 0.00042 0.00030 0.00072 -3.11397 D233 -3.02379 -0.00003 0.00049 0.00074 0.00123 -3.02256 D234 -0.93748 -0.00001 0.00035 0.00068 0.00103 -0.93645 D235 1.14217 -0.00001 0.00038 0.00061 0.00099 1.14316 D236 1.21643 -0.00006 0.00024 0.00099 0.00123 1.21767 D237 -2.98044 -0.00004 0.00010 0.00093 0.00103 -2.97941 D238 -0.90080 -0.00004 0.00013 0.00086 0.00099 -0.89980 D239 1.11150 -0.00005 -0.00028 0.00003 -0.00025 1.11125 D240 -1.09707 -0.00005 -0.00004 -0.00029 -0.00033 -1.09740 D241 3.13044 -0.00005 -0.00027 0.00021 -0.00007 3.13038 D242 -0.01029 0.00005 -0.00019 0.00186 0.00167 -0.00862 D243 -3.12327 0.00004 -0.00038 0.00127 0.00089 -3.12237 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.076135 0.001800 NO RMS Displacement 0.013483 0.001200 NO Predicted change in Energy=-8.117996D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:39:14 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.566885 -0.160572 0.890535 2 6 0 -5.984085 0.054081 -0.867934 3 6 0 -6.660254 1.382188 -1.246400 4 6 0 -8.176603 1.211941 -1.088037 5 6 0 -8.493721 0.534450 0.214948 6 1 0 -6.450282 1.561960 -2.310800 7 1 0 -8.623308 2.215503 -1.103229 8 1 0 -9.479940 0.628056 0.656425 9 1 0 -6.358660 -0.725562 -1.542650 10 8 0 -6.277250 -0.329878 0.471703 11 8 0 -4.577656 0.060931 -1.039003 12 8 0 -6.253757 2.461112 -0.434993 13 1 0 -5.372216 2.742584 -0.754616 14 8 0 -8.615656 0.451232 -2.226060 15 1 0 -9.486923 0.080246 -2.015463 16 6 0 -7.880236 -0.788402 2.224565 17 8 0 -7.224358 -1.902372 2.604481 18 8 0 -8.702740 -0.292467 2.961253 19 6 0 -6.600611 -2.809653 1.673348 20 1 0 -6.628165 -3.781975 2.169309 21 1 0 -7.164745 -2.867925 0.737615 22 1 0 -5.570417 -2.523489 1.462795 23 6 0 -2.440813 -0.549903 -0.172571 24 6 0 -0.944698 1.254622 -0.551306 25 6 0 -1.820546 2.003117 0.480770 26 6 0 -3.301230 1.817418 0.130165 27 6 0 -3.699099 0.304529 0.069230 28 1 0 -1.932091 -0.686718 0.787684 29 1 0 -1.576697 3.072500 0.425266 30 1 0 -3.904839 2.318853 0.890709 31 1 0 -4.172480 -0.000321 0.999412 32 1 0 -0.712435 1.894356 -1.406279 33 8 0 -1.579573 0.118465 -1.097278 34 8 0 0.262424 0.915114 0.117777 35 8 0 -1.646599 1.511345 1.802671 36 1 0 -0.695276 1.550313 1.992019 37 8 0 -3.557105 2.471257 -1.117960 38 1 0 -3.645778 1.764688 -1.783406 39 6 0 -2.802535 -1.947176 -0.659220 40 8 0 -2.169872 -2.303902 -1.781266 41 8 0 -3.568440 -2.658584 -0.043085 42 6 0 -2.462257 -3.632985 -2.254345 43 1 0 -1.865211 -3.755132 -3.157686 44 1 0 -2.183722 -4.374456 -1.501614 45 1 0 -3.527521 -3.729812 -2.477930 46 6 0 2.627446 0.949699 -0.415880 47 6 0 3.641047 -0.959022 0.559707 48 6 0 2.750565 -1.755069 -0.431617 49 6 0 1.314510 -1.228585 -0.381461 50 6 0 1.266566 0.300690 -0.706499 51 1 0 3.280692 0.740070 -1.273994 52 1 0 2.749699 -2.801599 -0.099516 53 1 0 0.707976 -1.760955 -1.123454 54 1 0 1.017107 0.450845 -1.758532 55 1 0 3.613357 -1.412830 1.552799 56 8 0 3.194032 0.380261 0.763747 57 8 0 4.952475 -0.959951 0.045006 58 8 0 3.205414 -1.651094 -1.768147 59 1 0 4.094622 -2.045885 -1.787129 60 8 0 0.830509 -1.494549 0.927159 61 1 0 0.347355 -0.694949 1.198988 62 6 0 2.528833 2.464294 -0.306275 63 8 0 3.348349 2.974102 0.628111 64 8 0 1.825017 3.128396 -1.035570 65 6 0 3.335672 4.412419 0.739839 66 1 0 3.653664 4.869077 -0.200347 67 1 0 2.331658 4.763895 0.988553 68 1 0 4.035778 4.645627 1.541505 69 6 0 7.261778 -1.651625 0.260488 70 6 0 7.524590 0.548289 -0.711589 71 6 0 6.800362 1.273005 0.442531 72 6 0 6.414592 0.295676 1.566539 73 6 0 6.023563 -1.070795 0.984376 74 1 0 7.830006 -2.243787 0.987243 75 1 0 5.889718 1.739876 0.043193 76 1 0 7.312910 0.140205 2.175405 77 1 0 5.724209 -1.748413 1.792287 78 1 0 6.801136 0.234858 -1.473048 79 8 0 8.176227 -0.648549 -0.193701 80 8 0 8.478550 1.324758 -1.321927 81 1 0 8.857180 1.897018 -0.628079 82 8 0 7.683249 2.274762 0.937222 83 1 0 7.309587 2.595739 1.773918 84 8 0 5.455710 0.866648 2.434762 85 1 0 4.638889 1.029650 1.919403 86 6 0 6.895398 -2.604728 -0.899813 87 8 0 7.683551 -2.460404 -1.974487 88 8 0 6.007211 -3.423251 -0.840533 89 1 0 8.325883 -1.747884 -1.757967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1355353 0.0220589 0.0207815 Leave Link 202 at Sat Mar 29 13:39:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7738.9859101774 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 13:39:14 2014, MaxMem= 1048576000 cpu: 0.5 (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= 698 716 716 716 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:39:20 2014, MaxMem= 1048576000 cpu: 42.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:39:20 2014, MaxMem= 1048576000 cpu: 2.1 (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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.000685 -0.000858 0.000725 Rot= 1.000000 0.000098 0.000027 0.000018 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86135993885 Leave Link 401 at Sat Mar 29 13:39:27 2014, MaxMem= 1048576000 cpu: 54.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96868359816 DIIS: error= 3.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96868359816 IErMin= 1 ErrMin= 3.33D-04 ErrMax= 3.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-04 BMatP= 4.85D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=4.85D-05 MaxDP=3.14D-03 OVMax= 3.68D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.85D-05 CP: 1.00D+00 E= -2856.96949945630 Delta-E= -0.000815858142 Rises=F Damp=F DIIS: error= 5.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96949945630 IErMin= 2 ErrMin= 5.22D-05 ErrMax= 5.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-06 BMatP= 4.85D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-01 0.105D+01 Coeff: -0.541D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=5.23D-04 DE=-8.16D-04 OVMax= 9.34D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96973124313 Delta-E= -0.000231786837 Rises=F Damp=F DIIS: error= 9.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96973124313 IErMin= 1 ErrMin= 9.41D-05 ErrMax= 9.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=5.23D-04 DE=-2.32D-04 OVMax= 1.93D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.58D-05 CP: 1.00D+00 E= -2856.96970823308 Delta-E= 0.000023010054 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96973124313 IErMin= 1 ErrMin= 9.41D-05 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-05 BMatP= 2.24D-05 IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01 Coeff-Com: 0.622D+00 0.378D+00 Coeff-En: 0.683D+00 0.317D+00 Coeff: 0.657D+00 0.343D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.39D-06 MaxDP=6.80D-04 DE= 2.30D-05 OVMax= 1.46D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.73D-06 CP: 1.00D+00 8.82D-01 E= -2856.96974911363 Delta-E= -0.000040880546 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96974911363 IErMin= 3 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-07 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D+00 0.950D-01 0.771D+00 Coeff: 0.134D+00 0.950D-01 0.771D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=1.75D-04 DE=-4.09D-05 OVMax= 2.83D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 8.83D-01 9.88D-01 E= -2856.96974887984 Delta-E= 0.000000233782 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.96974911363 IErMin= 3 ErrMin= 1.99D-05 ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-07 BMatP= 6.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02 0.108D-01 0.548D+00 0.439D+00 Coeff: 0.187D-02 0.108D-01 0.548D+00 0.439D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.00D-04 DE= 2.34D-07 OVMax= 1.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.18D-07 CP: 1.00D+00 8.88D-01 9.99D-01 4.64D-01 E= -2856.96974962850 Delta-E= -0.000000748660 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96974962850 IErMin= 5 ErrMin= 3.10D-06 ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 6.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-02 0.351D-02 0.279D+00 0.241D+00 0.478D+00 Coeff: -0.263D-02 0.351D-02 0.279D+00 0.241D+00 0.478D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=1.25D-05 DE=-7.49D-07 OVMax= 1.86D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.10D-08 CP: 1.00D+00 8.88D-01 9.98D-01 4.67D-01 5.57D-01 E= -2856.96974964023 Delta-E= -0.000000011729 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96974964023 IErMin= 6 ErrMin= 7.63D-07 ErrMax= 7.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-02 0.129D-02 0.119D+00 0.105D+00 0.270D+00 0.505D+00 Coeff: -0.160D-02 0.129D-02 0.119D+00 0.105D+00 0.270D+00 0.505D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=3.51D-06 DE=-1.17D-08 OVMax= 9.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 1.00D+00 8.89D-01 9.98D-01 4.67D-01 5.80D-01 CP: 7.15D-01 E= -2856.96974964130 Delta-E= -0.000000001066 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96974964130 IErMin= 7 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-03 0.440D-03 0.442D-01 0.398D-01 0.119D+00 0.325D+00 Coeff-Com: 0.473D+00 Coeff: -0.707D-03 0.440D-03 0.442D-01 0.398D-01 0.119D+00 0.325D+00 Coeff: 0.473D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.49D-06 DE=-1.07D-09 OVMax= 2.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 8.89D-01 9.98D-01 4.67D-01 5.90D-01 CP: 7.67D-01 6.76D-01 E= -2856.96974964099 Delta-E= 0.000000000306 Rises=F Damp=F DIIS: error= 8.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96974964130 IErMin= 8 ErrMin= 8.58D-08 ErrMax= 8.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.198D-04 0.379D-02 0.375D-02 0.188D-01 0.915D-01 Coeff-Com: 0.255D+00 0.627D+00 Coeff: -0.116D-03 0.198D-04 0.379D-02 0.375D-02 0.188D-01 0.915D-01 Coeff: 0.255D+00 0.627D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.19D-09 MaxDP=4.68D-07 DE= 3.06D-10 OVMax= 6.35D-07 SCF Done: E(RB3LYP) = -2856.96974964 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0086 KE= 2.832478244720D+03 PE=-2.217013542722D+04 EE= 8.741701522679D+03 Leave Link 502 at Sat Mar 29 13:45:30 2014, MaxMem= 1048576000 cpu: 2897.8 (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 13:45:31 2014, MaxMem= 1048576000 cpu: 6.1 (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 13:45:31 2014, MaxMem= 1048576000 cpu: 0.3 (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 13:47:24 2014, MaxMem= 1048576000 cpu: 900.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.64242983D+00 6.22703753D-01-5.76317481D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029537 0.000037396 0.000017668 2 6 -0.000096304 -0.000031930 0.000081882 3 6 0.000019072 0.000014244 -0.000093807 4 6 -0.000065894 -0.000010053 -0.000096337 5 6 0.000037545 0.000012777 0.000021520 6 1 -0.000005994 -0.000004946 0.000027905 7 1 0.000002098 -0.000005846 0.000021139 8 1 0.000004556 -0.000005516 0.000000781 9 1 0.000011622 0.000009246 0.000019999 10 8 -0.000002081 -0.000008076 -0.000050092 11 8 -0.000015089 0.000048067 -0.000119224 12 8 -0.000001728 0.000020956 0.000038572 13 1 -0.000003982 -0.000021642 -0.000011468 14 8 0.000091889 -0.000037453 0.000070220 15 1 -0.000044000 0.000044559 -0.000025153 16 6 -0.000045037 -0.000046394 -0.000008495 17 8 0.000020353 0.000024996 0.000059257 18 8 0.000006588 0.000020325 -0.000017941 19 6 0.000048243 -0.000021051 -0.000063057 20 1 -0.000015370 0.000010631 -0.000002536 21 1 -0.000012785 0.000010471 0.000025882 22 1 -0.000018869 -0.000002644 0.000012455 23 6 -0.000003569 0.000130241 0.000011985 24 6 0.000162981 0.000037290 0.000089699 25 6 -0.000054828 -0.000062932 -0.000021207 26 6 0.000077500 0.000062204 0.000022683 27 6 0.000072126 -0.000133367 0.000115583 28 1 0.000034327 -0.000024197 0.000006736 29 1 -0.000028970 0.000002333 -0.000006734 30 1 -0.000013603 -0.000035044 -0.000013425 31 1 0.000023467 0.000033753 -0.000030912 32 1 -0.000009755 -0.000014335 0.000022374 33 8 -0.000092299 -0.000078922 -0.000036185 34 8 -0.000014313 0.000051106 -0.000066824 35 8 -0.000056625 0.000011010 0.000019580 36 1 0.000071442 -0.000012285 0.000025248 37 8 0.000046305 0.000041449 -0.000052784 38 1 -0.000074918 0.000013989 -0.000009646 39 6 -0.000193595 0.000065834 -0.000022524 40 8 0.000066206 -0.000051844 0.000026953 41 8 0.000123599 -0.000023878 -0.000006414 42 6 -0.000004043 0.000017882 0.000000778 43 1 -0.000008264 -0.000004228 0.000009684 44 1 -0.000001732 0.000002391 -0.000006907 45 1 0.000010871 -0.000003555 -0.000000073 46 6 -0.000016319 0.000034580 -0.000023359 47 6 -0.000005164 -0.000037938 -0.000061043 48 6 0.000084621 0.000082849 -0.000003952 49 6 0.000095510 -0.000087017 0.000008845 50 6 -0.000093112 0.000023912 -0.000061228 51 1 0.000016631 0.000017178 0.000025598 52 1 -0.000004160 0.000004796 -0.000004707 53 1 0.000040405 -0.000026819 0.000055878 54 1 0.000019492 -0.000005591 0.000017708 55 1 0.000009861 0.000014717 0.000001638 56 8 -0.000005367 -0.000048488 0.000045590 57 8 -0.000077553 -0.000073305 0.000017997 58 8 -0.000039141 -0.000027169 -0.000024695 59 1 -0.000002716 0.000021859 0.000000954 60 8 -0.000168464 0.000061633 -0.000055285 61 1 0.000020082 -0.000076555 0.000088611 62 6 -0.000000930 0.000024826 -0.000126915 63 8 -0.000004619 -0.000006350 0.000028584 64 8 0.000037723 -0.000012625 0.000066662 65 6 -0.000001962 0.000002763 0.000002137 66 1 0.000000271 -0.000005105 0.000007694 67 1 0.000012537 -0.000000862 -0.000004641 68 1 -0.000006599 0.000000870 -0.000012344 69 6 0.000060329 -0.000019873 -0.000027377 70 6 -0.000010849 -0.000004205 0.000020500 71 6 -0.000043191 -0.000024144 -0.000021914 72 6 -0.000023440 0.000002912 0.000009152 73 6 0.000039431 0.000079565 0.000040044 74 1 -0.000018658 0.000019440 -0.000003985 75 1 0.000021296 0.000014705 0.000009709 76 1 -0.000007944 0.000006284 -0.000001557 77 1 0.000000383 -0.000000824 -0.000020877 78 1 0.000019337 0.000011518 -0.000000550 79 8 -0.000006295 -0.000036704 -0.000018634 80 8 -0.000010744 -0.000027875 -0.000007838 81 1 -0.000015547 -0.000019240 -0.000002723 82 8 0.000020654 0.000021153 0.000030437 83 1 -0.000001715 0.000000375 0.000018305 84 8 0.000021082 -0.000013911 0.000022674 85 1 0.000013702 0.000032500 -0.000036923 86 6 -0.000019741 -0.000001841 -0.000018079 87 8 -0.000001509 0.000017076 0.000023575 88 8 0.000039153 0.000012963 0.000001409 89 1 -0.000004365 -0.000035043 0.000008086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193595 RMS 0.000044124 Leave Link 716 at Sat Mar 29 13:47:24 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 0.000195138 RMS 0.000027659 Search for a local minimum. Step number 57 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27659D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 DE= -5.93D-06 DEPred=-8.12D-06 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 3.0419D-01 1.7178D-01 Trust test= 7.31D-01 RLast= 5.73D-02 DXMaxT set to 1.81D-01 ITU= 1 1 1 0 1 -1 1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 ITU= 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00204 0.00256 0.00333 0.00348 0.00428 Eigenvalues --- 0.00464 0.00567 0.00610 0.00619 0.00654 Eigenvalues --- 0.00687 0.00758 0.00862 0.01004 0.01088 Eigenvalues --- 0.01163 0.01199 0.01272 0.01288 0.01345 Eigenvalues --- 0.01381 0.01429 0.01483 0.01496 0.01534 Eigenvalues --- 0.01581 0.01585 0.01653 0.01672 0.01862 Eigenvalues --- 0.02097 0.02105 0.02164 0.02220 0.02275 Eigenvalues --- 0.02329 0.02439 0.02777 0.03055 0.03114 Eigenvalues --- 0.03399 0.03440 0.03752 0.03788 0.03840 Eigenvalues --- 0.04122 0.04312 0.04366 0.04435 0.04556 Eigenvalues --- 0.04623 0.04649 0.04700 0.04742 0.04830 Eigenvalues --- 0.04880 0.04960 0.05001 0.05044 0.05091 Eigenvalues --- 0.05118 0.05168 0.05336 0.05341 0.05413 Eigenvalues --- 0.05505 0.05583 0.05735 0.05793 0.05947 Eigenvalues --- 0.05985 0.06020 0.06057 0.06273 0.06311 Eigenvalues --- 0.06514 0.06543 0.06627 0.06777 0.06805 Eigenvalues --- 0.06983 0.07023 0.07080 0.07130 0.07201 Eigenvalues --- 0.07300 0.07425 0.07509 0.07718 0.08164 Eigenvalues --- 0.08541 0.08757 0.08811 0.09286 0.09393 Eigenvalues --- 0.09737 0.09893 0.10076 0.10239 0.10244 Eigenvalues --- 0.10476 0.10691 0.10699 0.10747 0.11273 Eigenvalues --- 0.11579 0.11667 0.12316 0.12590 0.13316 Eigenvalues --- 0.13559 0.14849 0.15485 0.15696 0.15909 Eigenvalues --- 0.15932 0.15983 0.15988 0.15993 0.15999 Eigenvalues --- 0.16001 0.16005 0.16018 0.16024 0.16032 Eigenvalues --- 0.16054 0.16114 0.16169 0.16289 0.16296 Eigenvalues --- 0.16322 0.16520 0.16673 0.16956 0.17177 Eigenvalues --- 0.17339 0.17484 0.18040 0.18143 0.18624 Eigenvalues --- 0.19185 0.19434 0.19680 0.19973 0.20406 Eigenvalues --- 0.20581 0.20901 0.21096 0.21778 0.22252 Eigenvalues --- 0.22559 0.23548 0.24007 0.24322 0.24537 Eigenvalues --- 0.24794 0.24935 0.25022 0.25050 0.25192 Eigenvalues --- 0.25218 0.25277 0.25471 0.25773 0.26296 Eigenvalues --- 0.26530 0.26876 0.26976 0.27237 0.27377 Eigenvalues --- 0.27634 0.27869 0.27895 0.28293 0.28398 Eigenvalues --- 0.28532 0.29239 0.29575 0.29925 0.30365 Eigenvalues --- 0.30463 0.30489 0.30559 0.30562 0.30611 Eigenvalues --- 0.30649 0.30663 0.30746 0.30776 0.30844 Eigenvalues --- 0.30877 0.30894 0.30939 0.31101 0.31152 Eigenvalues --- 0.31207 0.31238 0.31540 0.31627 0.31672 Eigenvalues --- 0.31775 0.31791 0.31875 0.31935 0.31938 Eigenvalues --- 0.31949 0.31985 0.32195 0.32931 0.33136 Eigenvalues --- 0.33541 0.34211 0.34320 0.36524 0.37406 Eigenvalues --- 0.38473 0.39189 0.39610 0.40116 0.40402 Eigenvalues --- 0.40566 0.40847 0.41072 0.41194 0.41391 Eigenvalues --- 0.41808 0.42444 0.42662 0.42767 0.42967 Eigenvalues --- 0.43267 0.43554 0.44046 0.44310 0.44563 Eigenvalues --- 0.45985 0.46746 0.47271 0.48003 0.50043 Eigenvalues --- 0.50907 0.51789 0.52177 0.52670 0.52816 Eigenvalues --- 0.53246 0.53390 0.53443 0.53558 0.53894 Eigenvalues --- 0.53972 0.54128 0.54458 0.54781 0.55555 Eigenvalues --- 0.61314 0.70835 0.87892 0.89889 0.90127 Eigenvalues --- 0.90246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.04348089D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.55D-05 SmlDif= 1.00D-05 RMS Error= 0.9625452449D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.84516 0.22148 -0.05615 -0.01140 0.00091 Iteration 1 RMS(Cart)= 0.00513091 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 2.67D-02 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53428 -0.00001 0.00001 -0.00002 -0.00001 2.53426 R2 2.58226 0.00003 -0.00001 0.00013 0.00012 2.58237 R3 2.84841 0.00001 -0.00001 0.00004 0.00003 2.84844 R4 2.90570 -0.00001 0.00000 0.00003 0.00003 2.90573 R5 2.07301 -0.00002 0.00001 -0.00009 -0.00007 2.07294 R6 2.69112 -0.00002 0.00007 -0.00021 -0.00015 2.69097 R7 2.67739 0.00010 0.00002 0.00040 0.00042 2.67781 R8 2.89898 -0.00001 0.00004 -0.00001 0.00003 2.89901 R9 2.07814 -0.00003 0.00001 -0.00008 -0.00007 2.07807 R10 2.66425 0.00001 0.00000 0.00008 0.00008 2.66432 R11 2.83920 0.00001 0.00002 0.00012 0.00014 2.83934 R12 2.07604 -0.00001 0.00001 0.00000 0.00001 2.07606 R13 2.71657 -0.00005 -0.00002 -0.00030 -0.00032 2.71625 R14 2.04954 0.00000 0.00001 -0.00001 0.00000 2.04954 R15 2.71186 0.00013 0.00005 0.00032 0.00037 2.71224 R16 1.85010 -0.00001 0.00001 -0.00001 0.00000 1.85010 R17 1.83322 0.00002 0.00001 0.00003 0.00004 1.83326 R18 2.54619 0.00001 0.00008 0.00005 0.00013 2.54632 R19 2.28741 -0.00001 0.00003 -0.00002 0.00000 2.28741 R20 2.72490 0.00003 0.00008 0.00006 0.00014 2.72503 R21 2.06331 -0.00001 0.00002 -0.00001 0.00000 2.06331 R22 2.06771 -0.00002 0.00000 -0.00001 -0.00002 2.06769 R23 2.05930 -0.00002 0.00001 -0.00004 -0.00003 2.05927 R24 2.91030 -0.00001 -0.00011 -0.00017 -0.00028 2.91002 R25 2.06975 0.00002 -0.00001 0.00001 0.00000 2.06975 R26 2.70141 -0.00003 0.00004 -0.00019 -0.00015 2.70126 R27 2.87837 0.00000 -0.00002 0.00010 0.00008 2.87845 R28 2.92300 0.00000 -0.00003 -0.00001 -0.00003 2.92296 R29 2.06507 -0.00003 0.00002 -0.00004 -0.00002 2.06505 R30 2.66713 0.00006 -0.00007 0.00036 0.00029 2.66742 R31 2.68586 -0.00006 0.00007 -0.00050 -0.00043 2.68543 R32 2.89679 -0.00003 0.00001 -0.00022 -0.00021 2.89659 R33 2.07537 0.00000 0.00006 0.00001 0.00006 2.07543 R34 2.68549 0.00005 0.00000 0.00015 0.00015 2.68564 R35 2.95840 0.00003 -0.00002 0.00017 0.00016 2.95856 R36 2.06509 -0.00002 0.00003 0.00001 0.00004 2.06513 R37 2.70620 0.00008 -0.00001 0.00001 0.00000 2.70620 R38 2.05474 -0.00005 -0.00001 -0.00015 -0.00016 2.05457 R39 2.71572 0.00000 0.00007 -0.00036 -0.00030 2.71542 R40 1.83448 0.00007 0.00011 0.00011 0.00022 1.83470 R41 1.84180 0.00000 -0.00006 0.00007 0.00001 1.84181 R42 2.52581 0.00002 0.00002 0.00000 0.00002 2.52583 R43 2.29299 -0.00007 0.00001 -0.00005 -0.00004 2.29295 R44 2.72262 -0.00001 -0.00005 -0.00004 -0.00009 2.72253 R45 2.05920 -0.00001 0.00002 -0.00002 -0.00001 2.05920 R46 2.06488 -0.00001 0.00002 -0.00002 0.00000 2.06488 R47 2.06504 -0.00001 0.00001 -0.00003 -0.00002 2.06503 R48 2.90162 0.00005 0.00008 0.00012 0.00020 2.90182 R49 2.07615 -0.00001 0.00003 -0.00008 -0.00005 2.07609 R50 2.69695 0.00004 0.00004 0.00027 0.00031 2.69727 R51 2.87570 0.00000 -0.00003 -0.00003 -0.00006 2.87564 R52 2.93326 -0.00004 0.00000 -0.00013 -0.00013 2.93313 R53 2.06399 -0.00001 0.00002 -0.00003 -0.00001 2.06398 R54 2.69585 -0.00001 -0.00004 0.00008 0.00004 2.69589 R55 2.66228 -0.00001 0.00005 -0.00014 -0.00009 2.66219 R56 2.89193 0.00001 0.00006 0.00011 0.00017 2.89210 R57 2.07484 -0.00001 0.00001 -0.00001 -0.00001 2.07484 R58 2.67516 0.00001 -0.00001 -0.00001 -0.00002 2.67513 R59 2.95585 0.00009 0.00004 0.00056 0.00059 2.95645 R60 2.07169 -0.00005 -0.00002 -0.00018 -0.00020 2.07149 R61 2.68413 0.00008 -0.00003 0.00008 0.00005 2.68418 R62 2.06279 -0.00002 0.00002 -0.00001 0.00001 2.06280 R63 2.70035 0.00006 -0.00002 0.00019 0.00017 2.70052 R64 1.83888 -0.00001 0.00000 -0.00004 -0.00003 1.83885 R65 1.83866 -0.00005 -0.00004 0.00000 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-0.53391 D192 -2.65311 -0.00001 0.00036 -0.00106 -0.00069 -2.65380 D193 1.54450 -0.00001 0.00040 -0.00088 -0.00049 1.54401 D194 -0.66886 0.00002 -0.00023 0.00122 0.00099 -0.66787 D195 -2.71972 0.00003 -0.00022 0.00136 0.00114 -2.71858 D196 1.56451 0.00004 -0.00024 0.00125 0.00101 1.56551 D197 2.44833 0.00002 0.00023 -0.00042 -0.00019 2.44814 D198 -0.72134 0.00000 -0.00011 -0.00077 -0.00088 -0.72222 D199 -1.76652 0.00001 0.00024 -0.00068 -0.00044 -1.76695 D200 1.34700 0.00000 -0.00009 -0.00103 -0.00113 1.34588 D201 0.21277 0.00001 0.00025 -0.00052 -0.00026 0.21251 D202 -2.95689 -0.00001 -0.00008 -0.00087 -0.00095 -2.95785 D203 1.61035 0.00001 0.00013 -0.00132 -0.00119 1.60915 D204 -0.48680 0.00000 0.00010 -0.00141 -0.00131 -0.48812 D205 -2.56030 -0.00001 0.00014 -0.00141 -0.00127 -2.56157 D206 -0.45464 -0.00001 0.00009 -0.00150 -0.00141 -0.45605 D207 -2.55179 -0.00002 0.00006 -0.00159 -0.00153 -2.55332 D208 1.65790 -0.00003 0.00010 -0.00159 -0.00149 1.65641 D209 -2.55838 0.00001 0.00013 -0.00154 -0.00141 -2.55979 D210 1.62765 0.00000 0.00010 -0.00163 -0.00153 1.62612 D211 -0.44584 -0.00001 0.00014 -0.00163 -0.00149 -0.44733 D212 1.16559 0.00000 0.00002 0.00010 0.00011 1.16571 D213 -0.92370 -0.00001 0.00002 -0.00005 -0.00003 -0.92373 D214 -2.96151 0.00002 0.00001 0.00023 0.00024 -2.96126 D215 0.58044 0.00000 -0.00004 0.00105 0.00102 0.58146 D216 2.71429 0.00000 -0.00006 0.00099 0.00092 2.71522 D217 -1.53408 0.00000 -0.00004 0.00092 0.00088 -1.53321 D218 -0.61703 0.00001 0.00001 0.00164 0.00165 -0.61539 D219 1.41071 0.00000 0.00006 0.00137 0.00142 1.41213 D220 -2.86523 -0.00001 0.00001 0.00131 0.00132 -2.86391 D221 1.47329 0.00002 0.00002 0.00168 0.00170 1.47499 D222 -2.78215 0.00001 0.00007 0.00140 0.00147 -2.78067 D223 -0.77490 -0.00001 0.00003 0.00134 0.00137 -0.77353 D224 -2.69884 0.00000 0.00002 0.00158 0.00161 -2.69723 D225 -0.67109 -0.00001 0.00007 0.00131 0.00138 -0.66971 D226 1.33616 -0.00002 0.00003 0.00125 0.00128 1.33744 D227 -2.93342 0.00001 -0.00018 0.00033 0.00015 -2.93328 D228 -0.80936 0.00000 -0.00018 0.00033 0.00016 -0.80920 D229 1.29307 0.00000 -0.00015 0.00031 0.00016 1.29323 D230 -0.99650 -0.00002 -0.00030 -0.00090 -0.00121 -0.99771 D231 1.08961 0.00000 -0.00022 -0.00043 -0.00065 1.08896 D232 -3.11397 -0.00001 -0.00024 -0.00074 -0.00099 -3.11496 D233 -3.02256 -0.00002 -0.00032 -0.00071 -0.00103 -3.02359 D234 -0.93645 0.00000 -0.00023 -0.00024 -0.00047 -0.93692 D235 1.14316 -0.00001 -0.00026 -0.00055 -0.00081 1.14234 D236 1.21767 -0.00003 -0.00027 -0.00058 -0.00085 1.21681 D237 -2.97941 -0.00001 -0.00019 -0.00010 -0.00029 -2.97970 D238 -0.89980 -0.00002 -0.00021 -0.00042 -0.00063 -0.90043 D239 1.11125 -0.00001 0.00007 -0.00051 -0.00045 1.11080 D240 -1.09740 -0.00003 0.00001 -0.00092 -0.00091 -1.09831 D241 3.13038 -0.00003 0.00002 -0.00064 -0.00062 3.12976 D242 -0.00862 0.00001 -0.00027 0.00081 0.00055 -0.00807 D243 -3.12237 0.00003 0.00006 0.00117 0.00123 -3.12114 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.026670 0.001800 NO RMS Displacement 0.005134 0.001200 NO Predicted change in Energy=-2.310765D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:47:25 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.566794 -0.160223 0.893618 2 6 0 -5.985501 0.052298 -0.866452 3 6 0 -6.662464 1.379715 -1.245984 4 6 0 -8.178661 1.208616 -1.086934 5 6 0 -8.494475 0.533135 0.217495 6 1 0 -6.452876 1.558805 -2.310536 7 1 0 -8.626107 2.211835 -1.103376 8 1 0 -9.480340 0.627103 0.659689 9 1 0 -6.360194 -0.728389 -1.539830 10 8 0 -6.277478 -0.330066 0.473818 11 8 0 -4.579046 0.059855 -1.039115 12 8 0 -6.256332 2.459367 -0.435291 13 1 0 -5.374957 2.741063 -0.755178 14 8 0 -8.617244 0.445828 -2.223531 15 1 0 -9.489416 0.076704 -2.013311 16 6 0 -7.878614 -0.785614 2.229172 17 8 0 -7.221642 -1.898372 2.610991 18 8 0 -8.700598 -0.288395 2.965578 19 6 0 -6.599052 -2.807522 1.680794 20 1 0 -6.625771 -3.778785 2.178875 21 1 0 -7.164828 -2.867809 0.746192 22 1 0 -5.569228 -2.521683 1.468090 23 6 0 -2.440613 -0.549171 -0.174266 24 6 0 -0.945966 1.255770 -0.555929 25 6 0 -1.821315 2.004138 0.476637 26 6 0 -3.302186 1.817559 0.127769 27 6 0 -3.699234 0.304315 0.068189 28 1 0 -1.930569 -0.684949 0.785436 29 1 0 -1.578425 3.073730 0.420311 30 1 0 -3.905283 2.318711 0.888933 31 1 0 -4.171426 0.000001 0.999052 32 1 0 -0.715534 1.895336 -1.411508 33 8 0 -1.580963 0.118855 -1.100579 34 8 0 0.262148 0.917598 0.111554 35 8 0 -1.645854 1.512988 1.798654 36 1 0 -0.694148 1.552209 1.986618 37 8 0 -3.559872 2.470720 -1.120339 38 1 0 -3.652530 1.763593 -1.784658 39 6 0 -2.801276 -1.947464 -0.658898 40 8 0 -2.168968 -2.305119 -1.780861 41 8 0 -3.565287 -2.659281 -0.040924 42 6 0 -2.459902 -3.635248 -2.251751 43 1 0 -1.863565 -3.757876 -3.155491 44 1 0 -2.179549 -4.375220 -1.498217 45 1 0 -3.525218 -3.734016 -2.474192 46 6 0 2.627430 0.952390 -0.419426 47 6 0 3.638803 -0.958707 0.553899 48 6 0 2.750366 -1.751979 -0.441368 49 6 0 1.314045 -1.225830 -0.392650 50 6 0 1.266505 0.304700 -0.713323 51 1 0 3.282069 0.743676 -1.276663 52 1 0 2.749069 -2.799437 -0.112218 53 1 0 0.709423 -1.756072 -1.137567 54 1 0 1.018369 0.457974 -1.765225 55 1 0 3.608704 -1.414825 1.545854 56 8 0 3.191591 0.380184 0.760225 57 8 0 4.951433 -0.958851 0.042400 58 8 0 3.207667 -1.644463 -1.776769 59 1 0 4.097208 -2.038493 -1.795055 60 8 0 0.825768 -1.496647 0.913414 61 1 0 0.347094 -0.695986 1.189935 62 6 0 2.530656 2.466883 -0.307250 63 8 0 3.349433 2.973640 0.629572 64 8 0 1.829215 3.133489 -1.036406 65 6 0 3.338939 4.411763 0.743829 66 1 0 3.659369 4.869581 -0.194960 67 1 0 2.335074 4.764469 0.991371 68 1 0 4.037997 4.642426 1.547134 69 6 0 7.259708 -1.653167 0.263465 70 6 0 7.527457 0.547244 -0.706076 71 6 0 6.802173 1.272144 0.447220 72 6 0 6.411052 0.294219 1.568884 73 6 0 6.020195 -1.071259 0.984367 74 1 0 7.825251 -2.246116 0.991623 75 1 0 5.893804 1.741999 0.046200 76 1 0 7.307127 0.136851 2.180576 77 1 0 5.718076 -1.749256 1.790910 78 1 0 6.804999 0.235675 -1.469216 79 8 0 8.176402 -0.650985 -0.188066 80 8 0 8.483732 1.322639 -1.314122 81 1 0 8.862564 1.893107 -0.618949 82 8 0 7.686353 2.270951 0.945739 83 1 0 7.311385 2.591547 1.782013 84 8 0 5.450179 0.865706 2.434511 85 1 0 4.635501 1.030920 1.916468 86 6 0 6.895262 -2.605575 -0.898012 87 8 0 7.686038 -2.461714 -1.970754 88 8 0 6.006624 -3.423738 -0.840746 89 1 0 8.328830 -1.750208 -1.752334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1355028 0.0220560 0.0207799 Leave Link 202 at Sat Mar 29 13:47:25 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 7738.6260603581 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 13:47:25 2014, MaxMem= 1048576000 cpu: 0.7 (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= 698 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:47:30 2014, MaxMem= 1048576000 cpu: 42.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:47:31 2014, MaxMem= 1048576000 cpu: 2.1 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000004 0.000157 -0.000200 Rot= 1.000000 0.000032 -0.000001 0.000010 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= -2856.86140454515 Leave Link 401 at Sat Mar 29 13:47:42 2014, MaxMem= 1048576000 cpu: 90.9 (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= -2856.96942408264 DIIS: error= 1.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96942408264 IErMin= 1 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-05 BMatP= 6.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=1.27D-03 OVMax= 1.14D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.75D-05 CP: 1.00D+00 E= -2856.96950761213 Delta-E= -0.000083529492 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96950761213 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 6.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.105D+01 Coeff: -0.500D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=2.12D-04 DE=-8.35D-05 OVMax= 3.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96974364240 Delta-E= -0.000236030268 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96974364240 IErMin= 1 ErrMin= 9.30D-05 ErrMax= 9.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-06 BMatP= 9.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=2.12D-04 DE=-2.36D-04 OVMax= 7.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.96974537089 Delta-E= -0.000001728493 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96974537089 IErMin= 1 ErrMin= 9.30D-05 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-06 BMatP= 9.14D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.492D+00 0.508D+00 Coeff-En: 0.411D+00 0.589D+00 Coeff: 0.492D+00 0.508D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=5.58D-04 DE=-1.73D-06 OVMax= 8.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.42D-06 CP: 1.00D+00 9.70D-01 E= -2856.96974972415 Delta-E= -0.000004353258 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96974972415 IErMin= 3 ErrMin= 7.27D-05 ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 8.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-01 0.363D+00 0.613D+00 Coeff: 0.237D-01 0.363D+00 0.613D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.85D-04 DE=-4.35D-06 OVMax= 4.21D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.80D-07 CP: 1.00D+00 9.88D-01 6.65D-01 E= -2856.96975171170 Delta-E= -0.000001987553 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975171170 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.221D+00 0.410D+00 0.375D+00 Coeff: -0.552D-02 0.221D+00 0.410D+00 0.375D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.88D-07 MaxDP=5.69D-05 DE=-1.99D-06 OVMax= 8.69D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 9.90D-01 6.63D-01 4.23D-01 E= -2856.96975193785 Delta-E= -0.000000226149 Rises=F Damp=F DIIS: error= 7.84D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975193785 IErMin= 5 ErrMin= 7.84D-07 ErrMax= 7.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 2.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.102D+00 0.191D+00 0.184D+00 0.526D+00 Coeff: -0.308D-02 0.102D+00 0.191D+00 0.184D+00 0.526D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.58D-08 MaxDP=4.59D-06 DE=-2.26D-07 OVMax= 6.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.57D-08 CP: 1.00D+00 9.90D-01 6.62D-01 4.21D-01 7.79D-01 E= -2856.96975193914 Delta-E= -0.000000001288 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96975193914 IErMin= 6 ErrMin= 4.34D-07 ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-03 0.276D-01 0.517D-01 0.517D-01 0.289D+00 0.581D+00 Coeff: -0.965D-03 0.276D-01 0.517D-01 0.517D-01 0.289D+00 0.581D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=2.02D-06 DE=-1.29D-09 OVMax= 3.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 9.90D-01 6.62D-01 4.22D-01 8.23D-01 CP: 8.23D-01 E= -2856.96975193906 Delta-E= 0.000000000078 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96975193914 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03 0.356D-02 0.679D-02 0.770D-02 0.114D+00 0.371D+00 Coeff-Com: 0.497D+00 Coeff: -0.205D-03 0.356D-02 0.679D-02 0.770D-02 0.114D+00 0.371D+00 Coeff: 0.497D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=1.11D-06 DE= 7.82D-11 OVMax= 1.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.71D-09 CP: 1.00D+00 9.90D-01 6.62D-01 4.23D-01 8.33D-01 CP: 8.43D-01 6.00D-01 E= -2856.96975193948 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 6.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96975193948 IErMin= 8 ErrMin= 6.54D-08 ErrMax= 6.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 5.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D-05-0.151D-02-0.277D-02-0.225D-02 0.269D-01 0.134D+00 Coeff-Com: 0.289D+00 0.557D+00 Coeff: 0.979D-05-0.151D-02-0.277D-02-0.225D-02 0.269D-01 0.134D+00 Coeff: 0.289D+00 0.557D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.05D-09 MaxDP=2.88D-07 DE=-4.18D-10 OVMax= 4.33D-07 SCF Done: E(RB3LYP) = -2856.96975194 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0086 KE= 2.832476752880D+03 PE=-2.216941542963D+04 EE= 8.741342864449D+03 Leave Link 502 at Sat Mar 29 13:53:34 2014, MaxMem= 1048576000 cpu: 2809.0 (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 13:53:35 2014, MaxMem= 1048576000 cpu: 6.1 (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 13:53:35 2014, MaxMem= 1048576000 cpu: 0.2 (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 13:55:20 2014, MaxMem= 1048576000 cpu: 838.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63954070D+00 6.22032637D-01-5.74136344D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000652 -0.000016726 -0.000016027 2 6 -0.000039493 -0.000013097 0.000023647 3 6 0.000009529 -0.000003306 -0.000023811 4 6 0.000003100 0.000038000 -0.000013742 5 6 0.000012244 0.000001835 0.000013681 6 1 -0.000001076 -0.000001773 0.000008824 7 1 -0.000002286 -0.000005962 0.000008076 8 1 0.000005962 0.000001761 -0.000001364 9 1 0.000005926 0.000002645 0.000000053 10 8 0.000046067 0.000018419 -0.000022296 11 8 -0.000010981 0.000020705 -0.000000895 12 8 -0.000009293 0.000009349 0.000002548 13 1 -0.000004317 0.000006243 -0.000003210 14 8 0.000030620 -0.000068114 0.000037787 15 1 -0.000025670 0.000043627 -0.000026147 16 6 -0.000023064 -0.000011678 0.000031430 17 8 0.000019834 0.000056427 -0.000008190 18 8 0.000003539 -0.000009032 -0.000016301 19 6 -0.000016200 -0.000029756 -0.000020819 20 1 -0.000004860 0.000009840 -0.000007280 21 1 0.000013326 0.000004531 0.000009454 22 1 -0.000002116 0.000007297 0.000001228 23 6 -0.000008196 -0.000020772 -0.000047881 24 6 0.000025595 -0.000006703 -0.000033587 25 6 -0.000052645 -0.000010495 0.000023654 26 6 -0.000012499 -0.000002849 0.000033997 27 6 0.000043998 -0.000031103 0.000014328 28 1 -0.000002215 0.000010658 -0.000000915 29 1 0.000007974 -0.000018745 0.000022793 30 1 0.000008951 -0.000010104 -0.000008438 31 1 -0.000016356 -0.000006052 -0.000000056 32 1 0.000000371 -0.000011549 -0.000008293 33 8 -0.000015895 0.000004997 -0.000000654 34 8 0.000051729 0.000047533 0.000092359 35 8 0.000093510 0.000069484 -0.000020589 36 1 -0.000028161 -0.000028788 0.000033098 37 8 0.000015270 0.000036004 -0.000038041 38 1 -0.000023242 -0.000028363 -0.000019247 39 6 -0.000093955 0.000001831 0.000001143 40 8 0.000048408 0.000009679 -0.000019074 41 8 0.000025590 0.000006965 0.000013352 42 6 0.000002283 0.000001087 0.000019599 43 1 -0.000003224 -0.000000384 0.000006063 44 1 -0.000002469 0.000000767 -0.000006931 45 1 0.000001541 0.000001479 0.000002053 46 6 0.000018315 -0.000038067 0.000037586 47 6 0.000004694 -0.000007947 -0.000030798 48 6 0.000047741 0.000040812 0.000083361 49 6 -0.000040845 -0.000037813 -0.000049784 50 6 -0.000000139 0.000006275 -0.000058215 51 1 -0.000001194 0.000008164 0.000003125 52 1 -0.000021103 0.000007994 0.000005395 53 1 0.000045990 -0.000024511 -0.000005274 54 1 -0.000006991 -0.000006106 0.000004957 55 1 -0.000004921 -0.000009329 0.000001756 56 8 -0.000064916 -0.000016608 -0.000047341 57 8 -0.000007191 -0.000026729 -0.000005675 58 8 -0.000014140 0.000017971 -0.000051838 59 1 -0.000014986 0.000017027 0.000016531 60 8 -0.000059051 0.000100437 0.000027875 61 1 0.000043976 -0.000055902 0.000014875 62 6 0.000016468 -0.000010816 -0.000040038 63 8 -0.000003805 -0.000002928 0.000013787 64 8 -0.000041062 -0.000001811 0.000007806 65 6 -0.000002661 0.000010830 0.000005719 66 1 -0.000000551 -0.000006358 0.000001611 67 1 0.000009246 0.000000521 -0.000003527 68 1 -0.000003554 -0.000003702 -0.000005632 69 6 0.000001677 0.000029681 -0.000029160 70 6 0.000009380 -0.000030600 -0.000010078 71 6 -0.000008508 -0.000018189 0.000001161 72 6 -0.000002517 0.000003693 0.000001197 73 6 0.000001425 -0.000006876 0.000034294 74 1 0.000000954 0.000001769 -0.000003509 75 1 0.000003654 -0.000005222 -0.000000632 76 1 0.000000392 -0.000001780 -0.000009074 77 1 -0.000006185 0.000003740 -0.000009558 78 1 -0.000002061 -0.000010476 0.000008103 79 8 -0.000027390 -0.000006298 -0.000003769 80 8 -0.000000789 0.000011987 0.000007066 81 1 0.000004344 0.000005031 0.000002751 82 8 0.000005676 0.000003726 -0.000000997 83 1 0.000002935 0.000000269 -0.000003467 84 8 0.000042292 0.000003411 0.000010652 85 1 -0.000021057 -0.000013384 0.000000888 86 6 -0.000002787 -0.000091456 0.000070146 87 8 0.000030791 0.000034767 -0.000009977 88 8 0.000009017 0.000049955 -0.000009401 89 1 -0.000018368 -0.000000962 -0.000008278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100437 RMS 0.000025995 Leave Link 716 at Sat Mar 29 13:55:20 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 0.000129551 RMS 0.000017764 Search for a local minimum. Step number 58 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17764D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 DE= -2.30D-06 DEPred=-2.31D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 3.0419D-01 6.3610D-02 Trust test= 9.95D-01 RLast= 2.12D-02 DXMaxT set to 1.81D-01 ITU= 1 1 1 1 0 1 -1 1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 ITU= 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00209 0.00257 0.00308 0.00354 0.00423 Eigenvalues --- 0.00469 0.00529 0.00599 0.00630 0.00637 Eigenvalues --- 0.00685 0.00729 0.00839 0.00987 0.01044 Eigenvalues --- 0.01136 0.01193 0.01271 0.01288 0.01354 Eigenvalues --- 0.01400 0.01433 0.01481 0.01518 0.01534 Eigenvalues --- 0.01581 0.01586 0.01649 0.01701 0.01869 Eigenvalues --- 0.02099 0.02128 0.02164 0.02219 0.02277 Eigenvalues --- 0.02346 0.02450 0.02829 0.03065 0.03108 Eigenvalues --- 0.03421 0.03525 0.03763 0.03794 0.03854 Eigenvalues --- 0.04175 0.04329 0.04343 0.04487 0.04559 Eigenvalues --- 0.04634 0.04660 0.04729 0.04803 0.04851 Eigenvalues --- 0.04880 0.04961 0.05021 0.05037 0.05097 Eigenvalues --- 0.05120 0.05179 0.05340 0.05398 0.05445 Eigenvalues --- 0.05551 0.05594 0.05735 0.05802 0.05947 Eigenvalues --- 0.06001 0.06022 0.06093 0.06259 0.06291 Eigenvalues --- 0.06532 0.06557 0.06612 0.06783 0.06815 Eigenvalues --- 0.06997 0.07046 0.07089 0.07133 0.07264 Eigenvalues --- 0.07295 0.07420 0.07568 0.07729 0.08188 Eigenvalues --- 0.08555 0.08758 0.08821 0.09320 0.09412 Eigenvalues --- 0.09730 0.09888 0.10083 0.10239 0.10243 Eigenvalues --- 0.10484 0.10690 0.10699 0.10751 0.11317 Eigenvalues --- 0.11574 0.11650 0.12319 0.12518 0.13311 Eigenvalues --- 0.13551 0.15072 0.15669 0.15716 0.15872 Eigenvalues --- 0.15938 0.15978 0.15990 0.15993 0.16002 Eigenvalues --- 0.16005 0.16007 0.16023 0.16028 0.16039 Eigenvalues --- 0.16070 0.16112 0.16176 0.16230 0.16318 Eigenvalues --- 0.16371 0.16523 0.16559 0.17008 0.17222 Eigenvalues --- 0.17425 0.17516 0.17961 0.18181 0.18716 Eigenvalues --- 0.19189 0.19431 0.19822 0.19979 0.20443 Eigenvalues --- 0.20701 0.21079 0.21415 0.21899 0.22292 Eigenvalues --- 0.22886 0.23613 0.24011 0.24405 0.24577 Eigenvalues --- 0.24856 0.24947 0.25022 0.25050 0.25189 Eigenvalues --- 0.25275 0.25468 0.25665 0.25789 0.26343 Eigenvalues --- 0.26518 0.26889 0.27042 0.27285 0.27394 Eigenvalues --- 0.27638 0.27886 0.27923 0.28364 0.28421 Eigenvalues --- 0.28587 0.29429 0.29600 0.30204 0.30365 Eigenvalues --- 0.30463 0.30476 0.30564 0.30606 0.30631 Eigenvalues --- 0.30657 0.30708 0.30743 0.30834 0.30845 Eigenvalues --- 0.30893 0.30935 0.30968 0.31099 0.31155 Eigenvalues --- 0.31197 0.31241 0.31535 0.31636 0.31669 Eigenvalues --- 0.31791 0.31794 0.31888 0.31935 0.31940 Eigenvalues --- 0.31949 0.32003 0.32562 0.32932 0.33467 Eigenvalues --- 0.33582 0.34098 0.34536 0.36608 0.37544 Eigenvalues --- 0.38473 0.39211 0.39664 0.39981 0.40350 Eigenvalues --- 0.40567 0.40844 0.41078 0.41119 0.41346 Eigenvalues --- 0.41770 0.42526 0.42743 0.42822 0.42976 Eigenvalues --- 0.43275 0.43596 0.44025 0.44281 0.44564 Eigenvalues --- 0.46476 0.46833 0.47191 0.48061 0.50092 Eigenvalues --- 0.51376 0.51795 0.52236 0.52750 0.52838 Eigenvalues --- 0.53316 0.53372 0.53445 0.53572 0.53902 Eigenvalues --- 0.54129 0.54191 0.54476 0.54786 0.55554 Eigenvalues --- 0.61688 0.71052 0.87832 0.89941 0.90184 Eigenvalues --- 0.90275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-3.71436496D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.14D-04 SmlDif= 1.00D-05 RMS Error= 0.5930735427D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.02409 0.04041 -0.03227 -0.00866 -0.02356 Iteration 1 RMS(Cart)= 0.00284095 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ITry= 1 IFail=0 DXMaxC= 1.44D-02 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53426 -0.00001 -0.00001 -0.00003 -0.00004 2.53423 R2 2.58237 -0.00001 0.00001 0.00005 0.00005 2.58243 R3 2.84844 -0.00001 0.00000 0.00001 0.00001 2.84846 R4 2.90573 0.00000 0.00000 -0.00006 -0.00007 2.90567 R5 2.07294 0.00000 0.00000 -0.00002 -0.00002 2.07292 R6 2.69097 -0.00005 -0.00006 -0.00016 -0.00022 2.69075 R7 2.67781 -0.00003 0.00000 0.00014 0.00015 2.67795 R8 2.89901 -0.00001 -0.00001 0.00000 -0.00001 2.89900 R9 2.07807 -0.00001 0.00000 -0.00004 -0.00004 2.07803 R10 2.66432 0.00001 -0.00001 0.00004 0.00003 2.66436 R11 2.83934 0.00000 0.00002 0.00006 0.00009 2.83943 R12 2.07606 -0.00001 0.00001 0.00000 0.00000 2.07606 R13 2.71625 0.00000 -0.00005 -0.00012 -0.00017 2.71608 R14 2.04954 -0.00001 0.00000 -0.00001 -0.00001 2.04953 R15 2.71224 0.00000 -0.00003 0.00014 0.00011 2.71234 R16 1.85010 0.00000 -0.00001 -0.00001 -0.00002 1.85008 R17 1.83326 0.00000 -0.00001 0.00002 0.00001 1.83327 R18 2.54632 -0.00003 -0.00001 0.00000 -0.00001 2.54631 R19 2.28741 -0.00002 -0.00002 -0.00002 -0.00004 2.28737 R20 2.72503 0.00002 -0.00003 0.00007 0.00005 2.72508 R21 2.06331 -0.00001 0.00000 -0.00003 -0.00002 2.06329 R22 2.06769 -0.00002 0.00001 -0.00002 -0.00001 2.06768 R23 2.05927 0.00000 0.00000 -0.00003 -0.00003 2.05924 R24 2.91002 -0.00004 0.00000 -0.00017 -0.00017 2.90986 R25 2.06975 0.00000 -0.00001 0.00002 0.00002 2.06977 R26 2.70126 -0.00003 -0.00003 -0.00012 -0.00016 2.70110 R27 2.87845 -0.00002 0.00003 -0.00001 0.00002 2.87847 R28 2.92296 0.00001 0.00000 0.00011 0.00010 2.92306 R29 2.06505 0.00000 0.00001 -0.00002 -0.00001 2.06504 R30 2.66742 0.00000 0.00010 0.00019 0.00029 2.66771 R31 2.68543 -0.00001 -0.00015 -0.00022 -0.00037 2.68506 R32 2.89659 0.00003 0.00000 -0.00001 -0.00001 2.89657 R33 2.07543 -0.00002 -0.00001 -0.00004 -0.00005 2.07538 R34 2.68564 0.00001 0.00004 0.00008 0.00012 2.68575 R35 2.95856 0.00001 0.00001 0.00011 0.00012 2.95868 R36 2.06513 -0.00002 0.00000 -0.00002 -0.00002 2.06511 R37 2.70620 0.00005 -0.00003 0.00010 0.00008 2.70628 R38 2.05457 0.00001 0.00000 -0.00006 -0.00006 2.05452 R39 2.71542 -0.00002 -0.00012 -0.00013 -0.00025 2.71517 R40 1.83470 -0.00002 -0.00006 -0.00001 -0.00006 1.83464 R41 1.84181 0.00004 0.00002 0.00008 0.00010 1.84191 R42 2.52583 0.00002 -0.00002 0.00005 0.00003 2.52586 R43 2.29295 -0.00001 0.00001 -0.00003 -0.00002 2.29294 R44 2.72253 -0.00001 0.00001 -0.00003 -0.00001 2.72252 R45 2.05920 -0.00001 0.00000 -0.00002 -0.00002 2.05918 R46 2.06488 -0.00001 0.00000 -0.00002 -0.00002 2.06486 R47 2.06503 0.00000 0.00000 -0.00001 -0.00001 2.06502 R48 2.90182 -0.00007 -0.00001 -0.00008 -0.00009 2.90173 R49 2.07609 -0.00001 0.00000 -0.00003 -0.00003 2.07606 R50 2.69727 -0.00004 0.00009 0.00003 0.00012 2.69738 R51 2.87564 -0.00001 0.00001 -0.00003 -0.00001 2.87562 R52 2.93313 -0.00005 0.00010 -0.00020 -0.00010 2.93303 R53 2.06398 0.00000 0.00000 0.00002 0.00001 2.06399 R54 2.69589 0.00000 0.00006 0.00000 0.00006 2.69595 R55 2.66219 0.00001 -0.00006 -0.00003 -0.00009 2.66209 R56 2.89210 -0.00002 -0.00003 -0.00008 -0.00011 2.89199 R57 2.07484 -0.00001 0.00000 -0.00001 -0.00001 2.07483 R58 2.67513 0.00003 -0.00001 0.00005 0.00005 2.67518 R59 2.95645 -0.00002 0.00002 0.00017 0.00019 2.95664 R60 2.07149 -0.00001 -0.00001 -0.00006 -0.00007 2.07142 R61 2.68418 0.00004 0.00005 0.00005 0.00009 2.68428 R62 2.06280 0.00000 0.00001 -0.00003 -0.00002 2.06278 R63 2.70052 0.00004 0.00003 0.00016 0.00019 2.70071 R64 1.83885 -0.00002 0.00001 -0.00005 -0.00004 1.83880 R65 1.83863 -0.00006 0.00000 -0.00004 -0.00003 1.83859 R66 2.53874 0.00001 0.00003 0.00006 0.00009 2.53883 R67 2.28965 0.00002 -0.00001 -0.00002 -0.00003 2.28962 R68 2.72629 0.00000 0.00000 0.00000 0.00000 2.72630 R69 2.06456 -0.00001 0.00000 -0.00001 -0.00001 2.06455 R70 2.06441 -0.00001 0.00000 -0.00002 -0.00002 2.06439 R71 2.05901 -0.00001 0.00000 -0.00002 -0.00002 2.05899 R72 2.92432 0.00001 -0.00001 -0.00003 -0.00004 2.92428 R73 2.07151 0.00000 0.00000 -0.00002 -0.00002 2.07148 R74 2.70474 -0.00003 0.00001 -0.00004 -0.00002 2.70472 R75 2.92079 -0.00003 0.00004 -0.00010 -0.00007 2.92073 R76 2.91631 -0.00001 -0.00001 -0.00005 -0.00006 2.91625 R77 2.07130 0.00000 -0.00001 -0.00001 -0.00002 2.07128 R78 2.75487 -0.00003 -0.00001 -0.00002 -0.00003 2.75484 R79 2.59479 0.00001 0.00000 0.00001 0.00001 2.59480 R80 2.90763 -0.00001 0.00002 -0.00003 -0.00001 2.90762 R81 2.07587 0.00000 -0.00001 0.00000 -0.00001 2.07586 R82 2.69106 0.00001 0.00001 0.00007 0.00007 2.69113 R83 2.90241 0.00000 0.00001 -0.00005 -0.00004 2.90238 R84 2.07171 0.00000 0.00001 0.00000 0.00001 2.07172 R85 2.67193 -0.00001 -0.00002 -0.00006 -0.00009 2.67184 R86 2.07136 -0.00001 0.00000 -0.00003 -0.00003 2.07132 R87 1.84402 0.00001 0.00001 0.00000 0.00001 1.84403 R88 1.83482 0.00000 -0.00001 0.00000 -0.00001 1.83482 R89 1.85093 0.00001 0.00000 0.00004 0.00004 1.85097 R90 2.53308 0.00003 -0.00003 0.00002 -0.00002 2.53306 R91 2.28520 -0.00004 0.00000 -0.00005 -0.00005 2.28515 R92 1.85841 -0.00001 0.00001 -0.00002 -0.00001 1.85840 A1 2.16764 0.00001 0.00000 -0.00002 -0.00002 2.16762 A2 2.11545 0.00002 0.00003 0.00010 0.00013 2.11558 A3 1.99962 -0.00003 -0.00004 -0.00008 -0.00012 1.99951 A4 1.88860 -0.00001 0.00007 0.00006 0.00013 1.88874 A5 1.95395 0.00002 0.00000 -0.00001 -0.00001 1.95393 A6 1.98482 0.00004 -0.00008 -0.00020 -0.00028 1.98453 A7 1.89297 0.00001 0.00001 0.00007 0.00008 1.89305 A8 1.84214 -0.00001 0.00002 0.00003 0.00005 1.84219 A9 1.89613 -0.00006 -0.00001 0.00006 0.00005 1.89618 A10 1.88941 -0.00001 0.00000 -0.00007 -0.00007 1.88934 A11 1.87091 0.00000 0.00002 0.00006 0.00008 1.87098 A12 1.97395 0.00002 -0.00004 -0.00005 -0.00009 1.97386 A13 1.88273 0.00001 0.00000 0.00007 0.00007 1.88280 A14 1.88651 -0.00002 0.00002 -0.00007 -0.00005 1.88645 A15 1.95738 0.00000 0.00000 0.00007 0.00007 1.95745 A16 1.92611 0.00000 -0.00002 -0.00013 -0.00015 1.92596 A17 1.87458 -0.00001 -0.00001 -0.00002 -0.00003 1.87455 A18 1.85331 0.00001 -0.00001 -0.00008 -0.00008 1.85323 A19 1.91550 0.00001 -0.00005 0.00000 -0.00005 1.91545 A20 1.96469 -0.00001 0.00006 0.00004 0.00010 1.96479 A21 1.92676 0.00001 0.00003 0.00018 0.00021 1.92697 A22 2.12320 -0.00001 0.00000 0.00000 -0.00001 2.12319 A23 2.05786 0.00000 -0.00001 -0.00003 -0.00004 2.05782 A24 2.10142 0.00001 0.00001 0.00004 0.00005 2.10147 A25 2.03669 -0.00001 0.00000 -0.00003 -0.00004 2.03665 A26 2.11219 -0.00005 -0.00007 -0.00005 -0.00011 2.11207 A27 1.86689 0.00000 0.00004 0.00002 0.00006 1.86695 A28 1.88062 0.00001 0.00001 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0.00048 0.00062 3.04316 D157 -1.15328 0.00000 0.00013 0.00037 0.00049 -1.15279 D158 0.92227 0.00002 0.00016 0.00059 0.00075 0.92301 D159 -1.14390 0.00000 0.00017 0.00040 0.00058 -1.14332 D160 0.94346 0.00000 0.00016 0.00029 0.00045 0.94392 D161 3.01901 0.00002 0.00020 0.00051 0.00071 3.01972 D162 1.08788 -0.00001 -0.00010 -0.00080 -0.00090 1.08699 D163 -3.07684 0.00001 -0.00011 -0.00085 -0.00096 -3.07779 D164 -1.00590 -0.00002 -0.00007 -0.00105 -0.00112 -1.00702 D165 -2.49532 0.00002 -0.00043 0.00081 0.00038 -2.49494 D166 -0.40531 -0.00001 -0.00037 0.00032 -0.00005 -0.40536 D167 1.69474 0.00001 -0.00049 0.00055 0.00006 1.69480 D168 1.69259 0.00004 -0.00046 0.00125 0.00079 1.69339 D169 -2.50059 0.00001 -0.00040 0.00076 0.00036 -2.50022 D170 -0.40054 0.00002 -0.00052 0.00099 0.00047 -0.40006 D171 -0.42429 0.00002 -0.00036 0.00095 0.00059 -0.42370 D172 1.66572 -0.00001 -0.00030 0.00046 0.00016 1.66588 D173 -2.51742 0.00000 -0.00042 0.00069 0.00027 -2.51715 D174 2.39325 -0.00002 -0.00085 -0.00118 -0.00203 2.39122 D175 0.27722 0.00000 -0.00085 -0.00101 -0.00185 0.27537 D176 -1.82362 -0.00002 -0.00076 -0.00131 -0.00207 -1.82569 D177 2.72040 0.00002 -0.00026 0.00037 0.00011 2.72051 D178 -1.48469 0.00000 -0.00024 0.00002 -0.00022 -1.48490 D179 0.64021 0.00001 -0.00026 0.00032 0.00006 0.64027 D180 3.10054 0.00001 -0.00005 0.00007 0.00002 3.10056 D181 0.01539 -0.00002 0.00015 -0.00030 -0.00015 0.01524 D182 -1.06517 0.00000 0.00004 -0.00002 0.00002 -1.06515 D183 1.04180 0.00000 0.00005 -0.00001 0.00004 1.04184 D184 3.12803 0.00000 0.00004 0.00001 0.00005 3.12808 D185 -2.59000 -0.00001 -0.00019 -0.00112 -0.00130 -2.59130 D186 1.57330 0.00000 -0.00021 -0.00101 -0.00122 1.57208 D187 -0.51207 0.00000 -0.00019 -0.00105 -0.00124 -0.51331 D188 1.67270 -0.00001 -0.00015 -0.00118 -0.00133 1.67137 D189 -0.44719 -0.00001 -0.00017 -0.00108 -0.00125 -0.44843 D190 -2.53256 -0.00001 -0.00015 -0.00112 -0.00126 -2.53383 D191 -0.53391 -0.00001 -0.00021 -0.00108 -0.00130 -0.53521 D192 -2.65380 0.00000 -0.00024 -0.00098 -0.00122 -2.65502 D193 1.54401 0.00000 -0.00021 -0.00102 -0.00124 1.54278 D194 -0.66787 -0.00001 0.00018 0.00076 0.00094 -0.66693 D195 -2.71858 -0.00001 0.00019 0.00080 0.00099 -2.71759 D196 1.56551 0.00001 0.00027 0.00068 0.00095 1.56646 D197 2.44814 -0.00002 -0.00014 -0.00089 -0.00103 2.44711 D198 -0.72222 0.00001 -0.00004 -0.00058 -0.00062 -0.72284 D199 -1.76695 -0.00001 -0.00013 -0.00094 -0.00107 -1.76803 D200 1.34588 0.00002 -0.00004 -0.00063 -0.00067 1.34521 D201 0.21251 -0.00002 -0.00021 -0.00080 -0.00101 0.21151 D202 -2.95785 0.00000 -0.00011 -0.00049 -0.00060 -2.95845 D203 1.60915 -0.00001 -0.00021 -0.00034 -0.00055 1.60860 D204 -0.48812 -0.00001 -0.00023 -0.00040 -0.00062 -0.48874 D205 -2.56157 0.00000 -0.00021 -0.00039 -0.00060 -2.56217 D206 -0.45605 0.00000 -0.00022 -0.00033 -0.00055 -0.45660 D207 -2.55332 0.00000 -0.00024 -0.00038 -0.00062 -2.55394 D208 1.65641 0.00000 -0.00022 -0.00038 -0.00059 1.65582 D209 -2.55979 0.00000 -0.00021 -0.00029 -0.00050 -2.56030 D210 1.62612 0.00000 -0.00023 -0.00035 -0.00057 1.62555 D211 -0.44733 0.00000 -0.00020 -0.00034 -0.00055 -0.44788 D212 1.16571 0.00001 0.00001 0.00004 0.00005 1.16576 D213 -0.92373 0.00001 -0.00002 0.00004 0.00002 -0.92371 D214 -2.96126 -0.00001 -0.00002 -0.00004 -0.00006 -2.96132 D215 0.58146 -0.00001 0.00026 0.00023 0.00048 0.58195 D216 2.71522 0.00000 0.00029 0.00025 0.00054 2.71575 D217 -1.53321 0.00001 0.00029 0.00029 0.00058 -1.53263 D218 -0.61539 -0.00001 0.00023 -0.00010 0.00014 -0.61525 D219 1.41213 -0.00001 0.00017 -0.00033 -0.00016 1.41197 D220 -2.86391 -0.00001 0.00019 -0.00033 -0.00014 -2.86405 D221 1.47499 -0.00001 0.00024 -0.00008 0.00016 1.47515 D222 -2.78067 0.00000 0.00018 -0.00032 -0.00014 -2.78081 D223 -0.77353 -0.00001 0.00020 -0.00031 -0.00012 -0.77364 D224 -2.69723 0.00000 0.00024 0.00001 0.00024 -2.69699 D225 -0.66971 0.00000 0.00018 -0.00023 -0.00005 -0.66976 D226 1.33744 0.00000 0.00019 -0.00023 -0.00003 1.33740 D227 -2.93328 0.00000 -0.00009 0.00010 0.00000 -2.93327 D228 -0.80920 0.00000 -0.00007 -0.00006 -0.00014 -0.80934 D229 1.29323 0.00000 -0.00007 0.00008 0.00001 1.29324 D230 -0.99771 0.00002 -0.00010 0.00103 0.00092 -0.99679 D231 1.08896 0.00001 -0.00005 0.00082 0.00077 1.08973 D232 -3.11496 0.00001 -0.00008 0.00078 0.00071 -3.11425 D233 -3.02359 0.00002 -0.00007 0.00125 0.00118 -3.02241 D234 -0.93692 0.00001 -0.00002 0.00104 0.00103 -0.93589 D235 1.14234 0.00000 -0.00005 0.00101 0.00096 1.14331 D236 1.21681 0.00002 -0.00004 0.00123 0.00119 1.21801 D237 -2.97970 0.00001 0.00002 0.00103 0.00104 -2.97866 D238 -0.90043 0.00001 -0.00001 0.00099 0.00098 -0.89946 D239 1.11080 0.00001 -0.00011 0.00012 0.00001 1.11081 D240 -1.09831 0.00002 -0.00017 0.00009 -0.00009 -1.09840 D241 3.12976 0.00001 -0.00011 0.00010 -0.00001 3.12975 D242 -0.00807 0.00000 0.00017 0.00018 0.00034 -0.00773 D243 -3.12114 -0.00003 0.00007 -0.00013 -0.00005 -3.12120 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.014395 0.001800 NO RMS Displacement 0.002841 0.001200 NO Predicted change in Energy=-8.758863D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:55:21 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.565677 -0.162315 0.893472 2 6 0 -5.984971 0.052704 -0.866686 3 6 0 -6.663002 1.379872 -1.245039 4 6 0 -8.179039 1.207295 -1.086108 5 6 0 -8.494039 0.530740 0.218013 6 1 0 -6.453536 1.560183 -2.309385 7 1 0 -8.627356 2.210140 -1.101805 8 1 0 -9.479860 0.623627 0.660520 9 1 0 -6.359047 -0.727814 -1.540584 10 8 0 -6.276286 -0.330824 0.473273 11 8 0 -4.578486 0.061874 -1.039666 12 8 0 -6.257834 2.459035 -0.433181 13 1 0 -5.376632 2.741775 -0.752595 14 8 0 -8.616768 0.444785 -2.223109 15 1 0 -9.490305 0.077847 -2.014717 16 6 0 -7.876491 -0.788785 2.228762 17 8 0 -7.217688 -1.900668 2.609959 18 8 0 -8.698842 -0.292904 2.965628 19 6 0 -6.595278 -2.809153 1.678954 20 1 0 -6.620960 -3.780573 2.176756 21 1 0 -7.161901 -2.869557 0.744881 22 1 0 -5.565843 -2.522597 1.465400 23 6 0 -2.439800 -0.547502 -0.175370 24 6 0 -0.945856 1.258364 -0.555331 25 6 0 -1.821521 2.005522 0.477923 26 6 0 -3.302357 1.818511 0.129165 27 6 0 -3.698737 0.305087 0.068035 28 1 0 -1.929485 -0.683883 0.784112 29 1 0 -1.579230 3.075258 0.422308 30 1 0 -3.905535 2.318433 0.891061 31 1 0 -4.170951 -0.000398 0.998467 32 1 0 -0.715745 1.898674 -1.410434 33 8 0 -1.580654 0.121714 -1.101165 34 8 0 0.262183 0.919810 0.111676 35 8 0 -1.645346 1.513898 1.799737 36 1 0 -0.693626 1.552793 1.987533 37 8 0 -3.560624 2.472747 -1.118305 38 1 0 -3.654886 1.765975 -1.782853 39 6 0 -2.799594 -1.945722 -0.660895 40 8 0 -2.165104 -2.303067 -1.781743 41 8 0 -3.564018 -2.658066 -0.044058 42 6 0 -2.454464 -3.633392 -2.253029 43 1 0 -1.856549 -3.755727 -3.155755 44 1 0 -2.174940 -4.373165 -1.499007 45 1 0 -3.519340 -3.732795 -2.477260 46 6 0 2.627055 0.952751 -0.419379 47 6 0 3.637020 -0.958913 0.554422 48 6 0 2.748233 -1.751274 -0.441179 49 6 0 1.312188 -1.224530 -0.392500 50 6 0 1.265711 0.306096 -0.713368 51 1 0 3.281829 0.743474 -1.276356 52 1 0 2.746404 -2.798890 -0.112549 53 1 0 0.707650 -1.754643 -1.137521 54 1 0 1.017677 0.459472 -1.765270 55 1 0 3.606187 -1.414971 1.546391 56 8 0 3.190453 0.380253 0.760571 57 8 0 4.949811 -0.960039 0.043474 58 8 0 3.205303 -1.643110 -1.776632 59 1 0 4.095029 -2.036658 -1.795076 60 8 0 0.823342 -1.494643 0.913550 61 1 0 0.346599 -0.693011 1.190529 62 6 0 2.531273 2.467312 -0.307381 63 8 0 3.351285 2.973642 0.628658 64 8 0 1.829479 3.134297 -1.035820 65 6 0 3.341817 4.411783 0.742795 66 1 0 3.661632 4.869288 -0.196349 67 1 0 2.338442 4.765181 0.991287 68 1 0 4.041811 4.642067 1.545378 69 6 0 7.258021 -1.654242 0.266187 70 6 0 7.524352 0.544423 -0.707648 71 6 0 6.800026 1.271239 0.445000 72 6 0 6.409604 0.295015 1.568382 73 6 0 6.018391 -1.071230 0.985947 74 1 0 7.823986 -2.245097 0.995700 75 1 0 5.891490 1.740688 0.043900 76 1 0 7.306196 0.138360 2.179505 77 1 0 5.716030 -1.748018 1.793391 78 1 0 6.801280 0.231267 -1.469541 79 8 0 8.174051 -0.652675 -0.188014 80 8 0 8.479872 1.319002 -1.317930 81 1 0 8.859510 1.890469 -0.624011 82 8 0 7.684829 2.270639 0.941330 83 1 0 7.310581 2.592658 1.777376 84 8 0 5.449597 0.867726 2.434086 85 1 0 4.634459 1.032366 1.916550 86 6 0 6.893865 -2.609651 -0.892867 87 8 0 7.683559 -2.467093 -1.966570 88 8 0 6.006089 -3.428534 -0.833129 89 1 0 8.325789 -1.754488 -1.750108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1354812 0.0220656 0.0207872 Leave Link 202 at Sat Mar 29 13:55:21 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7739.2730120245 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 13:55:21 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:55:27 2014, MaxMem= 1048576000 cpu: 42.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:55:27 2014, MaxMem= 1048576000 cpu: 2.1 (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_Geom3d-213001/Gau-59529.chk" B after Tr= -0.000169 -0.000286 0.000206 Rot= 1.000000 0.000035 0.000007 0.000011 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 13:55:31 2014, MaxMem= 1048576000 cpu: 31.0 (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. 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= -2856.96972132441 DIIS: error= 6.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96972132441 IErMin= 1 ErrMin= 6.93D-05 ErrMax= 6.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=8.53D-06 MaxDP=4.49D-04 OVMax= 6.80D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.53D-06 CP: 1.00D+00 E= -2856.96975248259 Delta-E= -0.000031158181 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96975248259 IErMin= 2 ErrMin= 9.62D-06 ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.105D+01 Coeff: -0.510D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.18D-04 DE=-3.12D-05 OVMax= 1.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.06D+00 E= -2856.96975246988 Delta-E= 0.000000012713 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96975248259 IErMin= 2 ErrMin= 9.62D-06 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-07 BMatP= 3.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.632D+00 0.413D+00 Coeff: -0.455D-01 0.632D+00 0.413D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.70D-07 MaxDP=8.09D-05 DE= 1.27D-08 OVMax= 1.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.55D-07 CP: 1.00D+00 1.08D+00 4.82D-01 E= -2856.96975293579 Delta-E= -0.000000465907 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975293579 IErMin= 4 ErrMin= 5.11D-06 ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 3.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.203D+00 0.204D+00 0.610D+00 Coeff: -0.165D-01 0.203D+00 0.204D+00 0.610D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=2.95D-05 DE=-4.66D-07 OVMax= 4.12D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.08D+00 5.14D-01 7.54D-01 E= -2856.96975294899 Delta-E= -0.000000013208 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975294899 IErMin= 5 ErrMin= 3.67D-06 ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02 0.679D-01 0.920D-01 0.409D+00 0.437D+00 Coeff: -0.606D-02 0.679D-01 0.920D-01 0.409D+00 0.437D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.40D-05 DE=-1.32D-08 OVMax= 1.94D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.87D-08 CP: 1.00D+00 1.08D+00 5.21D-01 8.18D-01 5.82D-01 E= -2856.96975295519 Delta-E= -0.000000006194 Rises=F Damp=F DIIS: error= 6.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96975295519 IErMin= 6 ErrMin= 6.78D-07 ErrMax= 6.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-10 BMatP= 8.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-03 0.325D-02 0.161D-01 0.115D+00 0.223D+00 0.643D+00 Coeff: -0.578D-03 0.325D-02 0.161D-01 0.115D+00 0.223D+00 0.643D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=2.81D-06 DE=-6.19D-09 OVMax= 3.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.08D+00 5.26D-01 8.35D-01 6.27D-01 CP: 7.04D-01 E= -2856.96975295532 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96975295532 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 4.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-03-0.602D-02-0.126D-02 0.187D-01 0.759D-01 0.353D+00 Coeff-Com: 0.560D+00 Coeff: 0.344D-03-0.602D-02-0.126D-02 0.187D-01 0.759D-01 0.353D+00 Coeff: 0.560D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=7.30D-07 DE=-1.31D-10 OVMax= 8.25D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 6.23D-09 CP: 1.00D+00 1.08D+00 5.26D-01 8.37D-01 6.41D-01 CP: 7.74D-01 6.46D-01 E= -2856.96975295548 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 3.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96975295548 IErMin= 8 ErrMin= 3.87D-08 ErrMax= 3.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 5.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.346D-02-0.202D-02-0.843D-04 0.208D-01 0.129D+00 Coeff-Com: 0.288D+00 0.568D+00 Coeff: 0.227D-03-0.346D-02-0.202D-02-0.843D-04 0.208D-01 0.129D+00 Coeff: 0.288D+00 0.568D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.25D-09 MaxDP=3.22D-07 DE=-1.62D-10 OVMax= 3.89D-07 SCF Done: E(RB3LYP) = -2856.96975296 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0086 KE= 2.832477641171D+03 PE=-2.217070990276D+04 EE= 8.741989496614D+03 Leave Link 502 at Sat Mar 29 14:00:41 2014, MaxMem= 1048576000 cpu: 2469.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 14:00:42 2014, MaxMem= 1048576000 cpu: 6.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 14:00:42 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:02:36 2014, MaxMem= 1048576000 cpu: 909.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63669632D+00 6.27598316D-01-5.78112592D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002647 -0.000030351 -0.000003776 2 6 -0.000000914 -0.000007114 -0.000003176 3 6 -0.000007697 -0.000008897 -0.000010850 4 6 0.000022064 0.000063244 0.000030602 5 6 0.000001038 -0.000003250 0.000002075 6 1 0.000000047 0.000003490 -0.000002748 7 1 -0.000007954 -0.000005646 -0.000000648 8 1 0.000000576 -0.000000354 -0.000002537 9 1 0.000002474 -0.000001760 -0.000003890 10 8 0.000026686 0.000011319 -0.000007293 11 8 -0.000004179 -0.000015467 0.000027958 12 8 0.000002321 0.000008976 -0.000012633 13 1 0.000007464 0.000010354 0.000003612 14 8 0.000012524 -0.000067115 0.000011405 15 1 -0.000020061 0.000035365 -0.000018439 16 6 0.000021192 0.000012465 0.000016079 17 8 0.000010678 0.000041984 -0.000011084 18 8 -0.000025921 -0.000005695 0.000000486 19 6 -0.000033550 -0.000031159 -0.000015122 20 1 -0.000001148 0.000000423 -0.000001016 21 1 0.000017529 0.000006088 0.000000791 22 1 -0.000002507 0.000012466 0.000004153 23 6 -0.000035027 -0.000040120 -0.000027655 24 6 -0.000109423 -0.000046157 -0.000103540 25 6 0.000030044 0.000019863 0.000056164 26 6 -0.000030938 -0.000039304 0.000037517 27 6 0.000037766 0.000023040 -0.000029188 28 1 -0.000006695 0.000013586 0.000009531 29 1 0.000008235 0.000000983 0.000001776 30 1 0.000003412 0.000008388 -0.000004619 31 1 -0.000012800 -0.000012738 0.000010032 32 1 0.000009075 -0.000001126 0.000000423 33 8 0.000018373 0.000057245 0.000013968 34 8 0.000049267 0.000048468 0.000143577 35 8 -0.000005948 0.000012375 -0.000050817 36 1 -0.000004006 0.000004102 -0.000004729 37 8 0.000005647 0.000014421 -0.000013208 38 1 -0.000002408 -0.000011016 0.000002028 39 6 -0.000010782 0.000001498 0.000039561 40 8 0.000017321 0.000005098 -0.000030752 41 8 -0.000003071 0.000012281 -0.000008673 42 6 -0.000000539 -0.000003487 0.000007147 43 1 -0.000000465 -0.000000706 -0.000000316 44 1 -0.000001093 -0.000000645 0.000000927 45 1 -0.000001441 -0.000000331 0.000001303 46 6 0.000038235 -0.000027681 0.000045967 47 6 -0.000027914 0.000026076 -0.000011923 48 6 0.000034048 0.000007693 0.000134479 49 6 -0.000037097 0.000056741 -0.000004467 50 6 0.000053201 -0.000046475 -0.000074358 51 1 -0.000007861 0.000008082 -0.000001116 52 1 0.000000833 -0.000002280 -0.000010456 53 1 0.000008928 -0.000017095 0.000007341 54 1 -0.000019901 0.000000752 0.000008264 55 1 -0.000007497 -0.000023355 -0.000004228 56 8 -0.000038386 0.000016943 -0.000057624 57 8 0.000005214 -0.000057976 -0.000036055 58 8 0.000046165 -0.000017473 -0.000048869 59 1 -0.000018557 0.000021575 0.000004190 60 8 -0.000029978 0.000026911 -0.000013059 61 1 0.000038946 -0.000043908 -0.000003444 62 6 0.000016031 -0.000009583 0.000008895 63 8 -0.000014393 -0.000002663 -0.000003280 64 8 -0.000023396 0.000009445 -0.000010739 65 6 0.000003641 0.000008470 0.000001930 66 1 0.000000543 -0.000003030 -0.000001754 67 1 0.000001621 -0.000001385 -0.000001905 68 1 0.000000709 -0.000001996 0.000000507 69 6 -0.000001152 0.000009752 -0.000029631 70 6 0.000030004 -0.000016218 -0.000009297 71 6 -0.000007103 -0.000002832 0.000016143 72 6 0.000001518 0.000003179 0.000005429 73 6 0.000008262 -0.000013644 0.000006948 74 1 0.000001510 -0.000001752 0.000007534 75 1 0.000008276 -0.000003073 0.000004956 76 1 -0.000004099 0.000001833 -0.000002716 77 1 -0.000015744 -0.000000734 -0.000008878 78 1 0.000000532 0.000005158 0.000001992 79 8 -0.000018295 0.000010703 -0.000000061 80 8 0.000005467 0.000001637 -0.000001963 81 1 -0.000004325 0.000001472 0.000000713 82 8 -0.000004281 -0.000006215 -0.000007123 83 1 -0.000000022 -0.000004065 -0.000003032 84 8 -0.000000365 0.000020022 -0.000000119 85 1 0.000000250 -0.000022433 0.000003517 86 6 -0.000053748 -0.000063988 0.000071373 87 8 0.000043936 0.000018379 -0.000038362 88 8 0.000018098 0.000045436 0.000004152 89 1 -0.000009666 -0.000005490 -0.000004274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143577 RMS 0.000026431 Leave Link 716 at Sat Mar 29 14:02:36 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 0.000096014 RMS 0.000013717 Search for a local minimum. Step number 59 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13717D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 59 DE= -1.02D-06 DEPred=-8.76D-07 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 3.0419D-01 4.2591D-02 Trust test= 1.16D+00 RLast= 1.42D-02 DXMaxT set to 1.81D-01 ITU= 1 1 1 1 1 0 1 -1 1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 ITU= 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00210 0.00244 0.00262 0.00369 0.00386 Eigenvalues --- 0.00458 0.00485 0.00592 0.00628 0.00638 Eigenvalues --- 0.00704 0.00721 0.00823 0.00961 0.01028 Eigenvalues --- 0.01129 0.01203 0.01271 0.01289 0.01371 Eigenvalues --- 0.01398 0.01434 0.01480 0.01526 0.01542 Eigenvalues --- 0.01584 0.01594 0.01692 0.01701 0.01869 Eigenvalues --- 0.02096 0.02134 0.02163 0.02218 0.02275 Eigenvalues --- 0.02377 0.02450 0.02828 0.03063 0.03088 Eigenvalues --- 0.03420 0.03508 0.03765 0.03797 0.03853 Eigenvalues --- 0.04246 0.04331 0.04419 0.04483 0.04554 Eigenvalues --- 0.04613 0.04659 0.04755 0.04772 0.04847 Eigenvalues --- 0.04880 0.05013 0.05024 0.05036 0.05094 Eigenvalues --- 0.05154 0.05176 0.05348 0.05425 0.05434 Eigenvalues --- 0.05542 0.05609 0.05737 0.05834 0.05949 Eigenvalues --- 0.05988 0.06027 0.06101 0.06284 0.06362 Eigenvalues --- 0.06535 0.06568 0.06600 0.06786 0.06829 Eigenvalues --- 0.07001 0.07046 0.07090 0.07135 0.07276 Eigenvalues --- 0.07302 0.07420 0.07559 0.07738 0.08219 Eigenvalues --- 0.08562 0.08756 0.08828 0.09316 0.09417 Eigenvalues --- 0.09790 0.09894 0.10097 0.10239 0.10244 Eigenvalues --- 0.10488 0.10690 0.10699 0.10771 0.11318 Eigenvalues --- 0.11563 0.11650 0.12347 0.12470 0.13316 Eigenvalues --- 0.13619 0.15069 0.15679 0.15732 0.15888 Eigenvalues --- 0.15956 0.15986 0.15990 0.15997 0.16002 Eigenvalues --- 0.16004 0.16018 0.16027 0.16037 0.16052 Eigenvalues --- 0.16083 0.16152 0.16168 0.16213 0.16332 Eigenvalues --- 0.16371 0.16521 0.16894 0.16968 0.17209 Eigenvalues --- 0.17410 0.17524 0.17940 0.18253 0.18757 Eigenvalues --- 0.19207 0.19461 0.19820 0.20000 0.20467 Eigenvalues --- 0.20704 0.21077 0.21248 0.21821 0.22229 Eigenvalues --- 0.23034 0.23640 0.24037 0.24418 0.24581 Eigenvalues --- 0.24940 0.24974 0.25017 0.25047 0.25175 Eigenvalues --- 0.25288 0.25375 0.25519 0.26072 0.26371 Eigenvalues --- 0.26583 0.26957 0.27057 0.27334 0.27533 Eigenvalues --- 0.27665 0.27902 0.27968 0.28390 0.28614 Eigenvalues --- 0.28645 0.29434 0.29722 0.30116 0.30365 Eigenvalues --- 0.30464 0.30487 0.30571 0.30606 0.30650 Eigenvalues --- 0.30667 0.30720 0.30753 0.30844 0.30852 Eigenvalues --- 0.30899 0.30936 0.30967 0.31110 0.31157 Eigenvalues --- 0.31215 0.31244 0.31553 0.31632 0.31670 Eigenvalues --- 0.31779 0.31791 0.31884 0.31935 0.31940 Eigenvalues --- 0.31949 0.32010 0.32588 0.32943 0.33402 Eigenvalues --- 0.33567 0.34227 0.35346 0.36717 0.37679 Eigenvalues --- 0.38675 0.39225 0.39586 0.40028 0.40377 Eigenvalues --- 0.40595 0.40867 0.41091 0.41156 0.41593 Eigenvalues --- 0.41953 0.42531 0.42800 0.42987 0.43193 Eigenvalues --- 0.43450 0.43715 0.44010 0.44562 0.45160 Eigenvalues --- 0.46460 0.46773 0.47371 0.48546 0.50183 Eigenvalues --- 0.51399 0.51789 0.52225 0.52732 0.53060 Eigenvalues --- 0.53331 0.53425 0.53528 0.53614 0.53914 Eigenvalues --- 0.54129 0.54288 0.54478 0.54800 0.55440 Eigenvalues --- 0.61479 0.71311 0.87796 0.89962 0.90213 Eigenvalues --- 0.90306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-2.01717989D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.87D-05 SmlDif= 1.00D-05 RMS Error= 0.4616159726D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.23162 -0.09140 -0.12450 -0.05038 0.03466 Iteration 1 RMS(Cart)= 0.00207973 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.10D-02 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53423 0.00000 -0.00001 -0.00002 -0.00003 2.53420 R2 2.58243 0.00001 0.00002 0.00005 0.00007 2.58250 R3 2.84846 -0.00001 0.00002 -0.00004 -0.00002 2.84843 R4 2.90567 0.00001 -0.00002 0.00005 0.00003 2.90570 R5 2.07292 0.00000 -0.00002 0.00001 -0.00001 2.07291 R6 2.69075 -0.00001 -0.00008 -0.00009 -0.00016 2.69059 R7 2.67795 -0.00003 0.00005 0.00007 0.00012 2.67808 R8 2.89900 -0.00001 -0.00002 0.00001 -0.00001 2.89899 R9 2.07803 0.00000 -0.00002 0.00001 -0.00002 2.07801 R10 2.66436 0.00001 0.00002 0.00004 0.00006 2.66442 R11 2.83943 0.00000 0.00003 0.00003 0.00005 2.83948 R12 2.07606 0.00000 -0.00001 0.00000 -0.00001 2.07606 R13 2.71608 0.00003 -0.00006 0.00001 -0.00005 2.71603 R14 2.04953 0.00000 -0.00001 0.00000 -0.00001 2.04953 R15 2.71234 -0.00002 0.00008 0.00000 0.00008 2.71242 R16 1.85008 0.00001 -0.00001 0.00002 0.00001 1.85009 R17 1.83327 0.00000 0.00000 0.00002 0.00002 1.83329 R18 2.54631 -0.00003 -0.00002 0.00001 -0.00001 2.54630 R19 2.28737 0.00001 -0.00002 0.00002 0.00000 2.28737 R20 2.72508 0.00001 0.00000 0.00007 0.00007 2.72515 R21 2.06329 0.00000 -0.00001 0.00001 0.00000 2.06328 R22 2.06768 -0.00001 0.00000 -0.00004 -0.00005 2.06763 R23 2.05924 0.00000 -0.00001 0.00001 -0.00001 2.05924 R24 2.90986 -0.00003 -0.00005 -0.00018 -0.00023 2.90963 R25 2.06977 0.00000 -0.00001 0.00005 0.00004 2.06981 R26 2.70110 0.00001 -0.00006 -0.00004 -0.00010 2.70101 R27 2.87847 -0.00001 0.00001 -0.00005 -0.00004 2.87843 R28 2.92306 0.00000 0.00004 0.00002 0.00006 2.92312 R29 2.06504 0.00000 -0.00001 0.00000 -0.00001 2.06503 R30 2.66771 -0.00004 0.00008 0.00004 0.00013 2.66784 R31 2.68506 0.00010 -0.00013 0.00008 -0.00005 2.68501 R32 2.89657 0.00001 -0.00002 -0.00005 -0.00008 2.89650 R33 2.07538 0.00000 -0.00002 0.00002 0.00000 2.07538 R34 2.68575 -0.00006 0.00004 -0.00009 -0.00005 2.68571 R35 2.95868 -0.00001 0.00005 0.00002 0.00007 2.95875 R36 2.06511 0.00000 -0.00001 0.00001 0.00000 2.06511 R37 2.70628 0.00001 0.00003 0.00007 0.00010 2.70638 R38 2.05452 0.00002 -0.00003 0.00003 0.00000 2.05452 R39 2.71517 0.00007 -0.00012 0.00009 -0.00004 2.71513 R40 1.83464 0.00000 -0.00003 0.00006 0.00004 1.83468 R41 1.84191 0.00001 0.00004 0.00003 0.00008 1.84199 R42 2.52586 0.00003 0.00002 0.00009 0.00010 2.52596 R43 2.29294 -0.00001 -0.00001 -0.00003 -0.00004 2.29289 R44 2.72252 0.00000 0.00000 -0.00001 -0.00001 2.72251 R45 2.05918 0.00000 -0.00001 0.00000 -0.00001 2.05917 R46 2.06486 0.00000 -0.00001 0.00000 -0.00001 2.06486 R47 2.06502 0.00000 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D105 -0.37774 0.00000 0.00026 -0.00045 -0.00019 -0.37793 D106 -0.31069 0.00000 0.00011 -0.00077 -0.00066 -0.31135 D107 1.73276 0.00000 0.00012 -0.00081 -0.00070 1.73206 D108 -2.44357 0.00000 0.00019 -0.00066 -0.00047 -2.44405 D109 1.84702 0.00000 0.00117 0.00072 0.00190 1.84891 D110 -0.30574 0.00000 0.00117 0.00101 0.00219 -0.30355 D111 -2.39108 0.00000 0.00121 0.00082 0.00204 -2.38904 D112 2.35445 0.00000 0.00062 0.00009 0.00071 2.35515 D113 -1.82796 -0.00001 0.00053 0.00009 0.00063 -1.82733 D114 0.27024 0.00000 0.00066 0.00003 0.00070 0.27094 D115 3.11513 0.00000 -0.00020 -0.00028 -0.00048 3.11466 D116 0.01000 -0.00001 0.00013 -0.00027 -0.00014 0.00986 D117 -3.13515 0.00000 -0.00005 -0.00004 -0.00009 -3.13524 D118 -1.04675 0.00000 -0.00005 -0.00004 -0.00009 -1.04684 D119 1.06132 0.00000 -0.00004 -0.00003 -0.00007 1.06125 D120 -2.79391 0.00001 -0.00015 -0.00001 -0.00016 -2.79408 D121 1.40517 0.00000 -0.00015 0.00001 -0.00014 1.40503 D122 -0.70457 0.00000 -0.00018 0.00004 -0.00014 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-0.00001 -0.00022 0.00028 0.00006 0.92307 D159 -1.14332 0.00001 -0.00010 0.00030 0.00020 -1.14312 D160 0.94392 0.00001 -0.00011 0.00040 0.00029 0.94420 D161 3.01972 0.00000 -0.00028 0.00029 0.00002 3.01973 D162 1.08699 -0.00001 -0.00035 -0.00107 -0.00143 1.08556 D163 -3.07779 -0.00001 -0.00028 -0.00115 -0.00143 -3.07923 D164 -1.00702 -0.00001 -0.00033 -0.00112 -0.00145 -1.00847 D165 -2.49494 0.00002 0.00037 0.00048 0.00085 -2.49409 D166 -0.40536 0.00001 0.00019 0.00033 0.00052 -0.40484 D167 1.69480 0.00002 0.00022 0.00042 0.00064 1.69544 D168 1.69339 0.00001 0.00051 0.00053 0.00104 1.69442 D169 -2.50022 0.00000 0.00033 0.00038 0.00071 -2.49951 D170 -0.40006 0.00001 0.00036 0.00047 0.00083 -0.39923 D171 -0.42370 0.00000 0.00070 0.00050 0.00120 -0.42250 D172 1.66588 -0.00001 0.00052 0.00035 0.00087 1.66675 D173 -2.51715 0.00000 0.00055 0.00044 0.00099 -2.51616 D174 2.39122 0.00000 -0.00183 -0.00136 -0.00319 2.38802 D175 0.27537 -0.00001 -0.00200 -0.00130 -0.00330 0.27207 D176 -1.82569 -0.00002 -0.00196 -0.00147 -0.00343 -1.82912 D177 2.72051 0.00001 -0.00022 0.00029 0.00007 2.72059 D178 -1.48490 0.00001 -0.00025 0.00033 0.00009 -1.48481 D179 0.64027 0.00000 -0.00020 0.00034 0.00015 0.64042 D180 3.10056 0.00000 -0.00006 0.00005 -0.00001 3.10055 D181 0.01524 -0.00001 -0.00005 -0.00006 -0.00011 0.01513 D182 -1.06515 0.00000 -0.00002 0.00002 0.00000 -1.06515 D183 1.04184 0.00000 -0.00001 0.00001 0.00000 1.04184 D184 3.12808 0.00000 -0.00001 0.00002 0.00001 3.12809 D185 -2.59130 0.00000 -0.00042 -0.00016 -0.00058 -2.59188 D186 1.57208 0.00000 -0.00045 -0.00030 -0.00075 1.57132 D187 -0.51331 0.00000 -0.00044 -0.00037 -0.00080 -0.51412 D188 1.67137 0.00000 -0.00040 -0.00009 -0.00049 1.67088 D189 -0.44843 0.00000 -0.00043 -0.00023 -0.00067 -0.44910 D190 -2.53383 0.00000 -0.00042 -0.00030 -0.00072 -2.53454 D191 -0.53521 -0.00001 -0.00044 -0.00032 -0.00076 -0.53597 D192 -2.65502 -0.00001 -0.00046 -0.00047 -0.00093 -2.65595 D193 1.54278 -0.00001 -0.00045 -0.00053 -0.00098 1.54180 D194 -0.66693 0.00000 0.00037 0.00031 0.00068 -0.66625 D195 -2.71759 0.00000 0.00040 0.00049 0.00089 -2.71669 D196 1.56646 -0.00001 0.00042 0.00041 0.00083 1.56728 D197 2.44711 0.00000 -0.00029 -0.00007 -0.00036 2.44676 D198 -0.72284 0.00001 -0.00011 -0.00001 -0.00012 -0.72296 D199 -1.76803 -0.00001 -0.00031 -0.00035 -0.00065 -1.76868 D200 1.34521 0.00000 -0.00013 -0.00028 -0.00042 1.34479 D201 0.21151 0.00000 -0.00031 -0.00026 -0.00058 0.21093 D202 -2.95845 0.00001 -0.00014 -0.00020 -0.00034 -2.95879 D203 1.60860 0.00000 -0.00034 0.00013 -0.00021 1.60839 D204 -0.48874 0.00000 -0.00035 -0.00001 -0.00036 -0.48910 D205 -2.56217 0.00000 -0.00036 0.00013 -0.00023 -2.56240 D206 -0.45660 0.00001 -0.00035 0.00009 -0.00026 -0.45686 D207 -2.55394 0.00000 -0.00036 -0.00004 -0.00041 -2.55435 D208 1.65582 0.00001 -0.00038 0.00010 -0.00028 1.65554 D209 -2.56030 0.00000 -0.00035 0.00013 -0.00022 -2.56052 D210 1.62555 0.00000 -0.00036 -0.00001 -0.00037 1.62518 D211 -0.44788 0.00000 -0.00037 0.00013 -0.00024 -0.44812 D212 1.16576 -0.00001 0.00005 -0.00029 -0.00023 1.16552 D213 -0.92371 0.00000 0.00002 -0.00026 -0.00024 -0.92395 D214 -2.96132 -0.00001 0.00004 -0.00035 -0.00030 -2.96163 D215 0.58195 0.00000 0.00017 -0.00010 0.00007 0.58201 D216 2.71575 -0.00001 0.00019 -0.00015 0.00004 2.71579 D217 -1.53263 0.00000 0.00018 -0.00007 0.00012 -1.53251 D218 -0.61525 -0.00001 0.00025 0.00000 0.00025 -0.61500 D219 1.41197 0.00000 0.00016 -0.00009 0.00007 1.41204 D220 -2.86405 0.00000 0.00016 -0.00014 0.00002 -2.86403 D221 1.47515 0.00000 0.00026 0.00011 0.00036 1.47552 D222 -2.78081 0.00000 0.00016 0.00002 0.00018 -2.78063 D223 -0.77364 0.00000 0.00016 -0.00003 0.00013 -0.77351 D224 -2.69699 0.00000 0.00026 0.00006 0.00032 -2.69667 D225 -0.66976 0.00000 0.00016 -0.00002 0.00014 -0.66962 D226 1.33740 0.00000 0.00016 -0.00007 0.00009 1.33749 D227 -2.93327 0.00000 0.00011 -0.00021 -0.00010 -2.93337 D228 -0.80934 0.00000 0.00008 -0.00017 -0.00009 -0.80942 D229 1.29324 0.00000 0.00010 -0.00013 -0.00003 1.29321 D230 -0.99679 -0.00001 0.00012 -0.00011 0.00001 -0.99677 D231 1.08973 0.00000 0.00014 0.00003 0.00017 1.08990 D232 -3.11425 0.00000 0.00009 0.00006 0.00015 -3.11410 D233 -3.02241 -0.00001 0.00019 0.00001 0.00020 -3.02221 D234 -0.93589 0.00000 0.00021 0.00015 0.00036 -0.93554 D235 1.14331 0.00001 0.00016 0.00018 0.00034 1.14365 D236 1.21801 -0.00001 0.00020 0.00004 0.00024 1.21825 D237 -2.97866 0.00000 0.00022 0.00018 0.00040 -2.97826 D238 -0.89946 0.00001 0.00017 0.00021 0.00038 -0.89908 D239 1.11081 0.00002 -0.00011 0.00057 0.00046 1.11127 D240 -1.09840 0.00001 -0.00017 0.00046 0.00029 -1.09811 D241 3.12975 0.00001 -0.00013 0.00050 0.00037 3.13012 D242 -0.00773 0.00000 0.00020 -0.00006 0.00014 -0.00759 D243 -3.12120 -0.00001 0.00003 -0.00012 -0.00009 -3.12128 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010953 0.001800 NO RMS Displacement 0.002080 0.001200 NO Predicted change in Energy=-5.292036D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:02:36 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.564698 -0.161888 0.894767 2 6 0 -5.985018 0.052414 -0.866301 3 6 0 -6.663191 1.379504 -1.244743 4 6 0 -8.179147 1.207041 -1.084959 5 6 0 -8.493373 0.531096 0.219697 6 1 0 -6.454227 1.559548 -2.309223 7 1 0 -8.627512 2.209855 -1.100974 8 1 0 -9.478923 0.624143 0.662767 9 1 0 -6.359307 -0.728391 -1.539741 10 8 0 -6.275496 -0.330520 0.473918 11 8 0 -4.578551 0.061790 -1.039958 12 8 0 -6.257662 2.458899 -0.433321 13 1 0 -5.376521 2.741571 -0.752980 14 8 0 -8.617307 0.443789 -2.221261 15 1 0 -9.492677 0.080558 -2.014017 16 6 0 -7.874765 -0.787988 2.230390 17 8 0 -7.215139 -1.899351 2.611658 18 8 0 -8.697165 -0.292306 2.967334 19 6 0 -6.593938 -2.808436 1.680373 20 1 0 -6.619938 -3.779784 2.178297 21 1 0 -7.161138 -2.868578 0.746664 22 1 0 -5.564472 -2.522475 1.466191 23 6 0 -2.439357 -0.547305 -0.176657 24 6 0 -0.946204 1.259232 -0.556057 25 6 0 -1.821854 2.005575 0.477847 26 6 0 -3.302640 1.818139 0.129285 27 6 0 -3.698470 0.304554 0.067632 28 1 0 -1.928592 -0.683690 0.782611 29 1 0 -1.579962 3.075431 0.422749 30 1 0 -3.905962 2.317641 0.891344 31 1 0 -4.170403 -0.001590 0.997993 32 1 0 -0.716575 1.900084 -1.410877 33 8 0 -1.580913 0.122714 -1.102443 34 8 0 0.262088 0.920602 0.110395 35 8 0 -1.645271 1.513257 1.799321 36 1 0 -0.693532 1.552444 1.987064 37 8 0 -3.560922 2.472406 -1.118228 38 1 0 -3.656704 1.765320 -1.782284 39 6 0 -2.798386 -1.945666 -0.662268 40 8 0 -2.161949 -2.303317 -1.781977 41 8 0 -3.563562 -2.657998 -0.046396 42 6 0 -2.450048 -3.634011 -2.252976 43 1 0 -1.850754 -3.756574 -3.154750 44 1 0 -2.171327 -4.373264 -1.498154 45 1 0 -3.514544 -3.733990 -2.478740 46 6 0 2.626635 0.953601 -0.420653 47 6 0 3.635962 -0.959018 0.552447 48 6 0 2.747710 -1.750233 -0.444250 49 6 0 1.311563 -1.223667 -0.395901 50 6 0 1.265268 0.307308 -0.715351 51 1 0 3.281705 0.745091 -1.277566 52 1 0 2.745854 -2.798243 -0.116883 53 1 0 0.707712 -1.753295 -1.141765 54 1 0 1.017224 0.461603 -1.767100 55 1 0 3.604033 -1.415740 1.544096 56 8 0 3.189577 0.380202 0.759072 57 8 0 4.949145 -0.960768 0.042632 58 8 0 3.205343 -1.640348 -1.779425 59 1 0 4.095628 -2.032539 -1.797699 60 8 0 0.821512 -1.495132 0.909432 61 1 0 0.347013 -0.692834 1.188162 62 6 0 2.530576 2.468043 -0.307391 63 8 0 3.350304 2.973626 0.629335 64 8 0 1.828823 3.135585 -1.035346 65 6 0 3.340686 4.411667 0.744793 66 1 0 3.660706 4.870042 -0.193849 67 1 0 2.337227 4.764754 0.993350 68 1 0 4.040460 4.641258 1.547760 69 6 0 7.257206 -1.654950 0.268566 70 6 0 7.524425 0.542837 -0.707180 71 6 0 6.799382 1.270676 0.444376 72 6 0 6.407671 0.295401 1.568137 73 6 0 6.016806 -1.071227 0.986358 74 1 0 7.822464 -2.244622 0.999582 75 1 0 5.891426 1.740284 0.042203 76 1 0 7.303729 0.138994 2.180098 77 1 0 5.713354 -1.747370 1.793914 78 1 0 6.801853 0.229223 -1.469342 79 8 0 8.173567 -0.653912 -0.186113 80 8 0 8.480501 1.316836 -1.317332 81 1 0 8.859724 1.888713 -0.623527 82 8 0 7.684203 2.270077 0.940704 83 1 0 7.309370 2.592884 1.776184 84 8 0 5.447146 0.868935 2.432670 85 1 0 4.632372 1.033040 1.914380 86 6 0 6.894271 -2.612182 -0.889289 87 8 0 7.684556 -2.470750 -1.962764 88 8 0 6.006742 -3.431224 -0.828860 89 1 0 8.326361 -1.757598 -1.746913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1354660 0.0220697 0.0207903 Leave Link 202 at Sat Mar 29 14:02:36 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 7739.5633024368 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 14:02:37 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:02:42 2014, MaxMem= 1048576000 cpu: 42.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:02:42 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000053 -0.000140 0.000028 Rot= 1.000000 0.000047 0.000000 0.000013 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 14:02:46 2014, MaxMem= 1048576000 cpu: 30.8 (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. 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= -2856.96973423017 DIIS: error= 8.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96973423017 IErMin= 1 ErrMin= 8.48D-05 ErrMax= 8.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=7.21D-06 MaxDP=6.83D-04 OVMax= 6.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.21D-06 CP: 1.00D+00 E= -2856.96975325132 Delta-E= -0.000019021145 Rises=F Damp=F DIIS: error= 9.88D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96975325132 IErMin= 2 ErrMin= 9.88D-06 ErrMax= 9.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-01 0.105D+01 Coeff: -0.549D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=9.22D-05 DE=-1.90D-05 OVMax= 1.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.07D+00 E= -2856.96975328167 Delta-E= -0.000000030352 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96975328167 IErMin= 2 ErrMin= 9.88D-06 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-01 0.631D+00 0.415D+00 Coeff: -0.460D-01 0.631D+00 0.415D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.48D-07 MaxDP=6.69D-05 DE=-3.04D-08 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.12D-07 CP: 1.00D+00 1.08D+00 5.35D-01 E= -2856.96975352554 Delta-E= -0.000000243874 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975352554 IErMin= 4 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.230D+00 0.239D+00 0.550D+00 Coeff: -0.193D-01 0.230D+00 0.239D+00 0.550D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=2.34D-05 DE=-2.44D-07 OVMax= 3.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.09D+00 5.59D-01 6.99D-01 E= -2856.96975354176 Delta-E= -0.000000016222 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975354176 IErMin= 5 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.594D-01 0.921D-01 0.337D+00 0.517D+00 Coeff: -0.575D-02 0.594D-01 0.921D-01 0.337D+00 0.517D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.69D-08 MaxDP=8.17D-06 DE=-1.62D-08 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 1.09D+00 5.73D-01 7.62D-01 6.93D-01 E= -2856.96975354477 Delta-E= -0.000000003005 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96975354477 IErMin= 6 ErrMin= 4.80D-07 ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 3.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-03 0.453D-03 0.158D-01 0.986D-01 0.259D+00 0.626D+00 Coeff: -0.419D-03 0.453D-03 0.158D-01 0.986D-01 0.259D+00 0.626D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=1.92D-06 DE=-3.00D-09 OVMax= 3.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.09D+00 5.78D-01 7.80D-01 7.26D-01 CP: 7.19D-01 E= -2856.96975354483 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96975354483 IErMin= 7 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-11 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-03-0.703D-02-0.124D-02 0.200D-01 0.963D-01 0.377D+00 Coeff-Com: 0.515D+00 Coeff: 0.420D-03-0.703D-02-0.124D-02 0.200D-01 0.963D-01 0.377D+00 Coeff: 0.515D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=8.32D-07 DE=-6.00D-11 OVMax= 2.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.45D-09 CP: 1.00D+00 1.09D+00 5.78D-01 7.82D-01 7.44D-01 CP: 7.76D-01 6.09D-01 E= -2856.96975354501 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 6.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96975354501 IErMin= 8 ErrMin= 6.65D-08 ErrMax= 6.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-12 BMatP= 5.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-03-0.431D-02-0.242D-02 0.114D-02 0.297D-01 0.159D+00 Coeff-Com: 0.307D+00 0.510D+00 Coeff: 0.293D-03-0.431D-02-0.242D-02 0.114D-02 0.297D-01 0.159D+00 Coeff: 0.307D+00 0.510D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=2.97D-07 DE=-1.80D-10 OVMax= 7.24D-07 SCF Done: E(RB3LYP) = -2856.96975355 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0086 KE= 2.832478427961D+03 PE=-2.217129201880D+04 EE= 8.742280534859D+03 Leave Link 502 at Sat Mar 29 14:07:55 2014, MaxMem= 1048576000 cpu: 2463.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 14:07:56 2014, MaxMem= 1048576000 cpu: 6.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 14:07:56 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:09:18 2014, MaxMem= 1048576000 cpu: 651.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63244985D+00 6.31627199D-01-5.78652108D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004802 -0.000013745 0.000018472 2 6 0.000037580 0.000015984 -0.000013504 3 6 -0.000010501 0.000007034 0.000000112 4 6 0.000026617 0.000054553 0.000037595 5 6 -0.000004385 -0.000005353 -0.000008219 6 1 -0.000000376 0.000002259 -0.000009034 7 1 -0.000003716 -0.000002333 0.000000902 8 1 -0.000001756 -0.000004022 -0.000003467 9 1 -0.000003772 -0.000002515 -0.000000166 10 8 -0.000015940 -0.000006813 0.000001185 11 8 -0.000002750 -0.000018006 0.000036723 12 8 -0.000030924 -0.000007723 -0.000018844 13 1 0.000012774 0.000007083 0.000008402 14 8 0.000001908 -0.000053898 -0.000003787 15 1 -0.000008489 0.000027590 -0.000010713 16 6 0.000006011 0.000013501 -0.000014527 17 8 0.000006615 0.000015273 -0.000008475 18 8 -0.000012597 -0.000002860 0.000012998 19 6 -0.000027248 -0.000011589 0.000008190 20 1 0.000001973 0.000000426 0.000002786 21 1 0.000011161 0.000005481 -0.000007951 22 1 0.000003850 0.000004376 -0.000004710 23 6 -0.000022323 -0.000060371 0.000022004 24 6 -0.000155808 -0.000054446 -0.000125861 25 6 0.000035186 -0.000002118 0.000047972 26 6 -0.000026385 -0.000046343 0.000012608 27 6 0.000003777 0.000055866 -0.000042274 28 1 -0.000010441 0.000010345 -0.000001131 29 1 0.000011162 -0.000000950 0.000002879 30 1 -0.000005851 0.000011088 -0.000012087 31 1 0.000005988 -0.000004283 0.000006694 32 1 0.000016197 -0.000000606 0.000004074 33 8 0.000060669 0.000081612 0.000019131 34 8 0.000039800 0.000032887 0.000127636 35 8 0.000027514 0.000017719 -0.000023568 36 1 -0.000024779 0.000004972 -0.000010112 37 8 -0.000007028 -0.000005798 -0.000004560 38 1 0.000012495 0.000012052 -0.000001768 39 6 0.000024872 0.000008486 -0.000002580 40 8 -0.000002538 0.000005187 -0.000011447 41 8 -0.000018834 0.000002042 0.000008766 42 6 -0.000002928 -0.000002861 -0.000001224 43 1 0.000001782 -0.000001893 -0.000003283 44 1 0.000000145 -0.000002303 0.000003942 45 1 -0.000003544 -0.000001304 0.000001280 46 6 0.000018004 -0.000027265 0.000027684 47 6 -0.000059835 0.000010025 0.000017760 48 6 0.000004775 -0.000007651 0.000106141 49 6 -0.000037123 0.000063208 0.000020268 50 6 0.000071561 -0.000070536 -0.000066244 51 1 -0.000012654 0.000000356 -0.000003986 52 1 0.000003945 -0.000004274 -0.000016098 53 1 -0.000007055 0.000000102 -0.000004142 54 1 -0.000026386 0.000018735 0.000004319 55 1 -0.000008959 -0.000009936 -0.000005362 56 8 0.000002670 0.000008552 -0.000056786 57 8 0.000026578 -0.000000779 -0.000034824 58 8 0.000040503 -0.000018449 -0.000059129 59 1 -0.000013170 0.000010239 0.000008839 60 8 0.000015789 -0.000020694 -0.000001361 61 1 0.000015738 -0.000010472 -0.000015896 62 6 0.000032727 0.000011675 0.000033274 63 8 -0.000017791 -0.000001874 -0.000015827 64 8 -0.000010241 0.000008313 -0.000016062 65 6 0.000005368 -0.000001505 -0.000000288 66 1 0.000001037 -0.000000399 -0.000005103 67 1 -0.000003090 0.000000216 -0.000000283 68 1 0.000002154 -0.000001120 0.000003826 69 6 -0.000003640 0.000000134 0.000001290 70 6 0.000028838 -0.000017248 0.000002058 71 6 0.000008823 0.000009776 0.000016392 72 6 0.000008888 -0.000003913 0.000009535 73 6 0.000004957 -0.000017242 -0.000002046 74 1 0.000005479 -0.000005390 0.000005245 75 1 -0.000010100 -0.000006051 -0.000000310 76 1 0.000002163 -0.000004783 -0.000001747 77 1 -0.000002019 -0.000001077 0.000002074 78 1 -0.000002191 0.000001229 -0.000006515 79 8 -0.000022032 0.000015127 -0.000009173 80 8 0.000001223 -0.000005871 -0.000008151 81 1 -0.000000626 0.000003541 0.000001545 82 8 -0.000012011 -0.000008189 0.000002218 83 1 0.000001962 -0.000001554 -0.000002646 84 8 0.000007814 0.000022029 -0.000012092 85 1 -0.000012421 -0.000013654 0.000023613 86 6 -0.000049869 -0.000026978 0.000049539 87 8 0.000029344 0.000003935 -0.000037797 88 8 0.000024061 0.000020698 0.000002806 89 1 -0.000003158 -0.000004664 0.000002383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155808 RMS 0.000026036 Leave Link 716 at Sat Mar 29 14:09:18 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 0.000111684 RMS 0.000012926 Search for a local minimum. Step number 60 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12926D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 59 60 DE= -5.90D-07 DEPred=-5.29D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.45D-02 DXMaxT set to 1.81D-01 ITU= 0 1 1 1 1 1 0 1 -1 1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 ITU= 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00166 0.00217 0.00259 0.00358 0.00395 Eigenvalues --- 0.00449 0.00481 0.00589 0.00628 0.00670 Eigenvalues --- 0.00700 0.00734 0.00824 0.00940 0.01024 Eigenvalues --- 0.01124 0.01209 0.01271 0.01288 0.01377 Eigenvalues --- 0.01403 0.01437 0.01480 0.01539 0.01549 Eigenvalues --- 0.01588 0.01605 0.01688 0.01698 0.01869 Eigenvalues --- 0.02088 0.02153 0.02170 0.02218 0.02272 Eigenvalues --- 0.02351 0.02451 0.02850 0.03068 0.03103 Eigenvalues --- 0.03418 0.03488 0.03763 0.03795 0.03866 Eigenvalues --- 0.04244 0.04333 0.04430 0.04489 0.04585 Eigenvalues --- 0.04620 0.04664 0.04762 0.04796 0.04850 Eigenvalues --- 0.04881 0.05007 0.05025 0.05059 0.05111 Eigenvalues --- 0.05170 0.05213 0.05349 0.05414 0.05433 Eigenvalues --- 0.05563 0.05687 0.05746 0.05841 0.05955 Eigenvalues --- 0.05980 0.06032 0.06128 0.06292 0.06346 Eigenvalues --- 0.06533 0.06564 0.06627 0.06790 0.06855 Eigenvalues --- 0.07003 0.07073 0.07094 0.07158 0.07288 Eigenvalues --- 0.07330 0.07437 0.07557 0.07742 0.08196 Eigenvalues --- 0.08567 0.08792 0.08846 0.09330 0.09420 Eigenvalues --- 0.09785 0.09919 0.10082 0.10239 0.10244 Eigenvalues --- 0.10510 0.10691 0.10699 0.10763 0.11334 Eigenvalues --- 0.11581 0.11651 0.12329 0.12512 0.13401 Eigenvalues --- 0.13614 0.15075 0.15693 0.15731 0.15940 Eigenvalues --- 0.15952 0.15988 0.15990 0.15999 0.16001 Eigenvalues --- 0.16002 0.16022 0.16031 0.16037 0.16053 Eigenvalues --- 0.16099 0.16137 0.16194 0.16272 0.16339 Eigenvalues --- 0.16470 0.16560 0.16947 0.17068 0.17247 Eigenvalues --- 0.17455 0.17627 0.18113 0.18340 0.18735 Eigenvalues --- 0.19211 0.19475 0.19822 0.20039 0.20485 Eigenvalues --- 0.20625 0.21085 0.21192 0.21800 0.22310 Eigenvalues --- 0.23165 0.23724 0.24051 0.24427 0.24610 Eigenvalues --- 0.24892 0.24967 0.24995 0.25034 0.25080 Eigenvalues --- 0.25273 0.25365 0.25529 0.26006 0.26486 Eigenvalues --- 0.26806 0.26965 0.27103 0.27359 0.27585 Eigenvalues --- 0.27786 0.27971 0.28369 0.28456 0.28588 Eigenvalues --- 0.28682 0.29448 0.29696 0.29988 0.30367 Eigenvalues --- 0.30464 0.30559 0.30587 0.30623 0.30664 Eigenvalues --- 0.30712 0.30733 0.30769 0.30853 0.30868 Eigenvalues --- 0.30895 0.30947 0.30980 0.31132 0.31163 Eigenvalues --- 0.31233 0.31265 0.31585 0.31638 0.31678 Eigenvalues --- 0.31790 0.31791 0.31886 0.31936 0.31939 Eigenvalues --- 0.31949 0.32023 0.32514 0.33019 0.33412 Eigenvalues --- 0.33554 0.34256 0.35370 0.36699 0.37406 Eigenvalues --- 0.38575 0.39195 0.39533 0.40172 0.40411 Eigenvalues --- 0.40681 0.40897 0.41124 0.41328 0.41626 Eigenvalues --- 0.42224 0.42693 0.42808 0.42988 0.43217 Eigenvalues --- 0.43530 0.43748 0.44077 0.44564 0.44892 Eigenvalues --- 0.46541 0.46806 0.47339 0.48807 0.50362 Eigenvalues --- 0.51489 0.51829 0.52302 0.52740 0.53043 Eigenvalues --- 0.53292 0.53435 0.53516 0.53607 0.53794 Eigenvalues --- 0.54058 0.54171 0.54447 0.54810 0.55486 Eigenvalues --- 0.61597 0.72551 0.87814 0.90012 0.90093 Eigenvalues --- 0.90269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.59104313D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.93D-06 SmlDif= 1.00D-05 RMS Error= 0.3645744273D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17326 0.02173 -0.23983 0.01751 0.02734 Iteration 1 RMS(Cart)= 0.00222043 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 1.53D-02 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 -0.00001 0.00000 -0.00001 2.53418 R2 2.58250 0.00000 0.00001 0.00005 0.00006 2.58256 R3 2.84843 -0.00001 0.00000 -0.00005 -0.00005 2.84838 R4 2.90570 0.00002 -0.00001 0.00007 0.00006 2.90576 R5 2.07291 0.00000 0.00000 -0.00001 -0.00001 2.07290 R6 2.69059 0.00001 -0.00005 -0.00005 -0.00010 2.69049 R7 2.67808 0.00000 0.00003 0.00007 0.00010 2.67818 R8 2.89899 -0.00001 0.00000 -0.00005 -0.00005 2.89894 R9 2.07801 0.00001 -0.00001 0.00001 0.00000 2.07801 R10 2.66442 -0.00001 0.00001 -0.00001 0.00001 2.66442 R11 2.83948 0.00000 0.00002 0.00003 0.00005 2.83953 R12 2.07606 0.00000 0.00000 -0.00001 -0.00001 2.07604 R13 2.71603 0.00003 -0.00002 0.00002 -0.00001 2.71602 R14 2.04953 0.00000 0.00000 0.00000 -0.00001 2.04952 R15 2.71242 -0.00002 0.00003 -0.00002 0.00001 2.71244 R16 1.85009 0.00001 0.00000 0.00001 0.00001 1.85010 R17 1.83329 0.00000 0.00000 0.00000 0.00000 1.83329 R18 2.54630 -0.00001 0.00000 -0.00002 -0.00002 2.54628 R19 2.28737 0.00001 0.00000 0.00001 0.00000 2.28738 R20 2.72515 0.00000 0.00002 0.00001 0.00004 2.72519 R21 2.06328 0.00000 0.00000 0.00001 0.00000 2.06329 R22 2.06763 0.00000 -0.00001 -0.00001 -0.00002 2.06761 R23 2.05924 0.00001 0.00000 0.00001 0.00000 2.05924 R24 2.90963 0.00000 -0.00007 0.00000 -0.00007 2.90956 R25 2.06981 -0.00001 0.00001 0.00001 0.00002 2.06983 R26 2.70101 0.00003 -0.00003 0.00000 -0.00003 2.70098 R27 2.87843 0.00000 -0.00001 0.00001 0.00000 2.87842 R28 2.92312 0.00001 0.00003 0.00001 0.00004 2.92316 R29 2.06503 0.00000 0.00000 -0.00002 -0.00002 2.06500 R30 2.66784 -0.00007 0.00004 -0.00008 -0.00004 2.66779 R31 2.68501 0.00011 -0.00004 0.00019 0.00016 2.68517 R32 2.89650 0.00003 0.00000 0.00008 0.00008 2.89658 R33 2.07538 0.00000 -0.00001 0.00000 -0.00001 2.07537 R34 2.68571 -0.00004 0.00000 -0.00007 -0.00007 2.68564 R35 2.95875 -0.00002 0.00002 -0.00007 -0.00005 2.95870 R36 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R37 2.70638 0.00001 0.00004 0.00003 0.00006 2.70644 R38 2.05452 0.00000 0.00000 0.00001 0.00000 2.05452 R39 2.71513 0.00008 -0.00003 0.00017 0.00014 2.71527 R40 1.83468 -0.00003 0.00000 -0.00002 -0.00003 1.83465 R41 1.84199 -0.00001 0.00003 0.00000 0.00003 1.84202 R42 2.52596 0.00001 0.00003 0.00002 0.00005 2.52601 R43 2.29289 0.00002 -0.00001 0.00000 -0.00001 2.29289 R44 2.72251 0.00001 -0.00001 0.00003 0.00002 2.72253 R45 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R46 2.06486 0.00000 0.00000 0.00001 0.00000 2.06486 R47 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R48 2.90174 0.00000 -0.00002 0.00001 0.00000 2.90173 R49 2.07603 0.00000 -0.00001 -0.00003 -0.00004 2.07599 R50 2.69738 -0.00003 0.00001 -0.00007 -0.00006 2.69732 R51 2.87561 0.00002 0.00000 0.00007 0.00006 2.87567 R52 2.93268 -0.00003 -0.00009 -0.00019 -0.00027 2.93241 R53 2.06403 0.00000 0.00001 0.00000 0.00001 2.06404 R54 2.69607 -0.00001 0.00002 0.00002 0.00004 2.69611 R55 2.66201 0.00003 -0.00002 0.00004 0.00002 2.66203 R56 2.89204 0.00002 0.00000 0.00008 0.00008 2.89212 R57 2.07483 0.00000 0.00000 -0.00001 -0.00001 2.07481 R58 2.67528 0.00006 0.00003 0.00015 0.00018 2.67546 R59 2.95673 -0.00001 0.00003 0.00004 0.00007 2.95680 R60 2.07135 0.00001 -0.00002 0.00000 -0.00002 2.07132 R61 2.68430 -0.00002 0.00002 -0.00003 -0.00001 2.68430 R62 2.06275 0.00000 -0.00001 0.00000 0.00000 2.06275 R63 2.70087 0.00002 0.00005 0.00011 0.00016 2.70103 R64 1.83873 -0.00002 -0.00002 -0.00006 -0.00007 1.83866 R65 1.83850 -0.00002 -0.00003 -0.00004 -0.00008 1.83843 R66 2.53887 -0.00002 0.00001 -0.00001 0.00000 2.53887 R67 2.28960 0.00002 0.00000 0.00001 0.00000 2.28961 R68 2.72631 0.00000 0.00000 0.00000 0.00000 2.72631 R69 2.06454 0.00000 0.00000 0.00001 0.00000 2.06454 R70 2.06437 0.00000 -0.00001 0.00001 0.00000 2.06438 R71 2.05898 0.00000 0.00000 0.00001 0.00000 2.05898 R72 2.92422 -0.00001 -0.00001 -0.00008 -0.00008 2.92414 R73 2.07148 0.00001 0.00000 0.00002 0.00002 2.07150 R74 2.70470 0.00001 -0.00001 0.00002 0.00001 2.70471 R75 2.92062 -0.00001 -0.00003 -0.00008 -0.00011 2.92051 R76 2.91626 0.00002 -0.00001 0.00009 0.00008 2.91634 R77 2.07126 0.00001 0.00000 0.00000 -0.00001 2.07125 R78 2.75479 -0.00001 -0.00001 -0.00005 -0.00006 2.75473 R79 2.59481 0.00000 0.00000 0.00000 0.00001 2.59481 R80 2.90762 0.00000 -0.00001 -0.00002 -0.00003 2.90760 R81 2.07583 0.00001 -0.00001 0.00000 -0.00001 2.07582 R82 2.69115 -0.00001 0.00001 0.00000 0.00001 2.69116 R83 2.90238 0.00001 -0.00001 0.00003 0.00002 2.90241 R84 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R85 2.67179 0.00001 -0.00002 0.00000 -0.00002 2.67177 R86 2.07130 0.00000 -0.00001 -0.00001 -0.00002 2.07128 R87 1.84403 0.00000 0.00000 0.00000 0.00000 1.84403 R88 1.83482 0.00000 0.00000 0.00000 -0.00001 1.83481 R89 1.85098 0.00000 0.00001 -0.00001 0.00000 1.85098 R90 2.53315 0.00005 0.00002 0.00010 0.00012 2.53327 R91 2.28507 -0.00003 -0.00002 -0.00007 -0.00009 2.28499 R92 1.85837 0.00000 -0.00001 -0.00002 -0.00003 1.85834 A1 2.16763 0.00000 0.00000 -0.00001 -0.00001 2.16762 A2 2.11559 0.00000 0.00002 -0.00001 0.00001 2.11560 A3 1.99948 0.00000 -0.00002 0.00002 0.00000 1.99949 A4 1.88888 0.00000 0.00003 0.00000 0.00003 1.88891 A5 1.95392 -0.00001 0.00000 0.00006 0.00005 1.95397 A6 1.98433 0.00002 -0.00005 -0.00005 -0.00010 1.98423 A7 1.89319 -0.00001 0.00004 -0.00008 -0.00005 1.89314 A8 1.84223 -0.00001 0.00002 -0.00008 -0.00006 1.84217 A9 1.89610 0.00001 -0.00003 0.00014 0.00011 1.89621 A10 1.88933 0.00000 -0.00001 0.00004 0.00003 1.88936 A11 1.87104 0.00000 0.00001 0.00003 0.00004 1.87108 A12 1.97386 0.00001 0.00000 0.00003 0.00003 1.97389 A13 1.88286 0.00000 0.00002 0.00001 0.00003 1.88288 A14 1.88635 -0.00002 -0.00003 -0.00012 -0.00015 1.88621 A15 1.95746 0.00000 0.00001 0.00001 0.00002 1.95747 A16 1.92587 0.00001 -0.00003 0.00004 0.00002 1.92589 A17 1.87461 0.00000 0.00000 0.00003 0.00003 1.87464 A18 1.85314 0.00000 -0.00003 -0.00009 -0.00011 1.85303 A19 1.91552 0.00000 0.00002 0.00005 0.00007 1.91559 A20 1.96472 -0.00002 -0.00001 -0.00011 -0.00013 1.96459 A21 1.92709 0.00000 0.00004 0.00008 0.00013 1.92721 A22 2.12319 0.00000 0.00000 0.00001 0.00001 2.12320 A23 2.05779 0.00000 -0.00001 -0.00002 -0.00003 2.05776 A24 2.10151 0.00000 0.00001 0.00002 0.00003 2.10154 A25 2.03661 0.00001 -0.00001 0.00002 0.00001 2.03662 A26 2.11189 0.00006 -0.00005 0.00017 0.00013 2.11202 A27 1.86711 0.00002 0.00002 0.00010 0.00012 1.86723 A28 1.88075 0.00000 0.00002 0.00000 0.00002 1.88077 A29 2.08589 -0.00002 -0.00004 -0.00007 -0.00011 2.08578 A30 2.10498 0.00002 0.00001 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-0.00001 0.00020 -0.00019 0.00001 0.92308 D159 -1.14312 0.00000 0.00020 -0.00017 0.00003 -1.14309 D160 0.94420 0.00000 0.00020 -0.00008 0.00012 0.94432 D161 3.01973 -0.00001 0.00019 -0.00028 -0.00009 3.01965 D162 1.08556 0.00000 -0.00032 -0.00086 -0.00118 1.08438 D163 -3.07923 -0.00001 -0.00036 -0.00084 -0.00120 -3.08042 D164 -1.00847 0.00000 -0.00040 -0.00075 -0.00116 -1.00963 D165 -2.49409 0.00001 0.00026 0.00070 0.00096 -2.49313 D166 -0.40484 0.00001 0.00009 0.00075 0.00084 -0.40400 D167 1.69544 0.00002 0.00015 0.00089 0.00105 1.69649 D168 1.69442 0.00000 0.00037 0.00061 0.00098 1.69540 D169 -2.49951 0.00000 0.00020 0.00065 0.00085 -2.49865 D170 -0.39923 0.00001 0.00026 0.00080 0.00107 -0.39816 D171 -0.42250 -0.00001 0.00034 0.00061 0.00095 -0.42155 D172 1.66675 -0.00001 0.00017 0.00065 0.00082 1.66757 D173 -2.51616 0.00000 0.00024 0.00080 0.00103 -2.51512 D174 2.38802 0.00000 -0.00131 -0.00010 -0.00140 2.38662 D175 0.27207 0.00000 -0.00127 -0.00018 -0.00145 0.27062 D176 -1.82912 -0.00001 -0.00136 -0.00023 -0.00160 -1.83072 D177 2.72059 0.00002 0.00010 0.00019 0.00029 2.72088 D178 -1.48481 0.00002 0.00003 -0.00002 0.00001 -1.48481 D179 0.64042 0.00001 0.00009 0.00012 0.00021 0.64063 D180 3.10055 0.00000 0.00004 -0.00006 -0.00002 3.10053 D181 0.01513 0.00000 -0.00007 -0.00008 -0.00015 0.01498 D182 -1.06515 0.00000 -0.00001 -0.00006 -0.00006 -1.06521 D183 1.04184 0.00000 -0.00001 -0.00006 -0.00007 1.04178 D184 3.12809 0.00000 0.00000 -0.00007 -0.00007 3.12802 D185 -2.59188 -0.00001 -0.00030 -0.00103 -0.00133 -2.59322 D186 1.57132 -0.00001 -0.00029 -0.00098 -0.00127 1.57005 D187 -0.51412 0.00000 -0.00031 -0.00099 -0.00130 -0.51542 D188 1.67088 -0.00001 -0.00028 -0.00103 -0.00132 1.66956 D189 -0.44910 -0.00001 -0.00028 -0.00097 -0.00125 -0.45035 D190 -2.53454 0.00000 -0.00030 -0.00098 -0.00128 -2.53582 D191 -0.53597 -0.00001 -0.00032 -0.00113 -0.00145 -0.53741 D192 -2.65595 -0.00001 -0.00031 -0.00107 -0.00138 -2.65733 D193 1.54180 0.00000 -0.00033 -0.00108 -0.00141 1.54039 D194 -0.66625 0.00000 0.00021 0.00081 0.00102 -0.66523 D195 -2.71669 0.00000 0.00025 0.00085 0.00110 -2.71559 D196 1.56728 0.00000 0.00024 0.00084 0.00107 1.56836 D197 2.44676 0.00000 -0.00021 -0.00014 -0.00035 2.44641 D198 -0.72296 0.00000 -0.00008 -0.00015 -0.00023 -0.72319 D199 -1.76868 0.00000 -0.00025 -0.00023 -0.00048 -1.76916 D200 1.34479 0.00000 -0.00012 -0.00024 -0.00037 1.34442 D201 0.21093 0.00000 -0.00024 -0.00017 -0.00041 0.21052 D202 -2.95879 0.00000 -0.00011 -0.00019 -0.00030 -2.95908 D203 1.60839 0.00000 -0.00006 -0.00010 -0.00016 1.60823 D204 -0.48910 0.00000 -0.00010 -0.00007 -0.00017 -0.48927 D205 -2.56240 0.00000 -0.00007 -0.00012 -0.00020 -2.56259 D206 -0.45686 0.00000 -0.00006 -0.00014 -0.00021 -0.45706 D207 -2.55435 0.00001 -0.00010 -0.00012 -0.00022 -2.55456 D208 1.65554 0.00000 -0.00007 -0.00017 -0.00024 1.65530 D209 -2.56052 0.00000 -0.00005 -0.00018 -0.00022 -2.56074 D210 1.62518 0.00000 -0.00008 -0.00016 -0.00023 1.62494 D211 -0.44812 0.00000 -0.00005 -0.00021 -0.00026 -0.44838 D212 1.16552 0.00000 -0.00003 -0.00022 -0.00025 1.16528 D213 -0.92395 0.00000 -0.00003 -0.00024 -0.00027 -0.92422 D214 -2.96163 0.00000 -0.00007 -0.00017 -0.00024 -2.96187 D215 0.58201 0.00000 0.00001 0.00012 0.00013 0.58215 D216 2.71579 0.00000 0.00002 0.00009 0.00011 2.71590 D217 -1.53251 0.00000 0.00005 0.00011 0.00016 -1.53235 D218 -0.61500 0.00000 -0.00002 -0.00002 -0.00004 -0.61505 D219 1.41204 0.00000 -0.00009 -0.00019 -0.00028 1.41176 D220 -2.86403 -0.00001 -0.00009 -0.00022 -0.00032 -2.86435 D221 1.47552 0.00000 0.00000 -0.00002 -0.00002 1.47549 D222 -2.78063 0.00000 -0.00007 -0.00019 -0.00026 -2.78088 D223 -0.77351 0.00000 -0.00007 -0.00023 -0.00030 -0.77381 D224 -2.69667 0.00000 0.00001 -0.00004 -0.00003 -2.69670 D225 -0.66962 0.00000 -0.00005 -0.00021 -0.00026 -0.66989 D226 1.33749 -0.00001 -0.00006 -0.00024 -0.00030 1.33718 D227 -2.93337 0.00000 -0.00002 0.00006 0.00004 -2.93333 D228 -0.80942 0.00000 -0.00005 0.00003 -0.00002 -0.80944 D229 1.29321 0.00000 -0.00001 0.00000 -0.00001 1.29320 D230 -0.99677 0.00001 0.00021 0.00067 0.00089 -0.99589 D231 1.08990 0.00000 0.00019 0.00060 0.00079 1.09069 D232 -3.11410 0.00000 0.00019 0.00057 0.00076 -3.11334 D233 -3.02221 0.00001 0.00028 0.00083 0.00111 -3.02111 D234 -0.93554 0.00000 0.00026 0.00075 0.00101 -0.93453 D235 1.14365 0.00000 0.00026 0.00073 0.00098 1.14463 D236 1.21825 0.00001 0.00028 0.00081 0.00109 1.21933 D237 -2.97826 0.00001 0.00026 0.00073 0.00099 -2.97727 D238 -0.89908 0.00001 0.00026 0.00071 0.00096 -0.89811 D239 1.11127 0.00001 0.00011 0.00041 0.00052 1.11179 D240 -1.09811 0.00001 0.00008 0.00038 0.00046 -1.09765 D241 3.13012 0.00001 0.00009 0.00037 0.00047 3.13058 D242 -0.00759 0.00000 0.00002 0.00017 0.00019 -0.00740 D243 -3.12128 0.00000 -0.00011 0.00018 0.00008 -3.12120 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.015316 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-3.296768D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:09:19 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.564469 -0.162903 0.895467 2 6 0 -5.985022 0.052940 -0.865605 3 6 0 -6.663490 1.380185 -1.243111 4 6 0 -8.179370 1.207426 -1.083177 5 6 0 -8.493306 0.530510 0.221074 6 1 0 -6.454711 1.560998 -2.307496 7 1 0 -8.627900 2.210171 -1.098515 8 1 0 -9.478856 0.622902 0.664271 9 1 0 -6.359206 -0.727508 -1.539510 10 8 0 -6.275259 -0.330989 0.474326 11 8 0 -4.578545 0.062776 -1.039572 12 8 0 -6.258152 2.459137 -0.430997 13 1 0 -5.377003 2.742182 -0.750315 14 8 0 -8.617442 0.444665 -2.219839 15 1 0 -9.494457 0.084447 -2.014289 16 6 0 -7.874332 -0.790277 2.230508 17 8 0 -7.214131 -1.901636 2.610750 18 8 0 -8.696901 -0.295607 2.967948 19 6 0 -6.593391 -2.810036 1.678460 20 1 0 -6.619472 -3.781844 2.175486 21 1 0 -7.160758 -2.869162 0.744802 22 1 0 -5.563927 -2.524038 1.464309 23 6 0 -2.439025 -0.546987 -0.177359 24 6 0 -0.946128 1.260016 -0.555621 25 6 0 -1.821584 2.005577 0.479042 26 6 0 -3.302481 1.818094 0.130796 27 6 0 -3.698118 0.304533 0.067973 28 1 0 -1.928053 -0.684022 0.781718 29 1 0 -1.579875 3.075500 0.424500 30 1 0 -3.905735 2.316881 0.893374 31 1 0 -4.169793 -0.002454 0.998187 32 1 0 -0.716680 1.901462 -1.410026 33 8 0 -1.580846 0.123889 -1.102747 34 8 0 0.262416 0.921056 0.110387 35 8 0 -1.644351 1.512616 1.800153 36 1 0 -0.692532 1.551653 1.987440 37 8 0 -3.561093 2.473325 -1.116182 38 1 0 -3.657905 1.766655 -1.780552 39 6 0 -2.797836 -1.945064 -0.663940 40 8 0 -2.160709 -2.302135 -1.783474 41 8 0 -3.563132 -2.657850 -0.048749 42 6 0 -2.448183 -3.632777 -2.255032 43 1 0 -1.848515 -3.754850 -3.156628 44 1 0 -2.169484 -4.372190 -1.500355 45 1 0 -3.512561 -3.733056 -2.481218 46 6 0 2.626662 0.953839 -0.421769 47 6 0 3.635419 -0.959004 0.551913 48 6 0 2.747609 -1.749804 -0.445283 49 6 0 1.311378 -1.223315 -0.397288 50 6 0 1.265095 0.307822 -0.716141 51 1 0 3.281596 0.745098 -1.278703 52 1 0 2.745775 -2.797983 -0.118482 53 1 0 0.707902 -1.752774 -1.143557 54 1 0 1.016411 0.462662 -1.767656 55 1 0 3.602441 -1.415644 1.543571 56 8 0 3.189451 0.380462 0.758002 57 8 0 4.949004 -0.961641 0.043105 58 8 0 3.205756 -1.639288 -1.780331 59 1 0 4.096474 -2.030419 -1.798151 60 8 0 0.820887 -1.495530 0.907720 61 1 0 0.347355 -0.692980 1.187231 62 6 0 2.530947 2.468346 -0.308656 63 8 0 3.350966 2.973831 0.627871 64 8 0 1.829123 3.136005 -1.036439 65 6 0 3.341739 4.411887 0.743206 66 1 0 3.661771 4.870076 -0.195526 67 1 0 2.338402 4.765263 0.991846 68 1 0 4.041664 4.641358 1.546075 69 6 0 7.257041 -1.655082 0.272140 70 6 0 7.523133 0.541054 -0.707884 71 6 0 6.797862 1.270620 0.442495 72 6 0 6.406431 0.297042 1.567805 73 6 0 6.015946 -1.070526 0.987953 74 1 0 7.822440 -2.242415 1.004941 75 1 0 5.889787 1.739346 0.039571 76 1 0 7.302644 0.141691 2.179805 77 1 0 5.711886 -1.745459 1.796281 78 1 0 6.800645 0.225845 -1.469463 79 8 0 8.172786 -0.654472 -0.184736 80 8 0 8.478824 1.314381 -1.319493 81 1 0 8.857943 1.887546 -0.626693 82 8 0 7.682412 2.271052 0.937240 83 1 0 7.307477 2.595094 1.772192 84 8 0 5.446052 0.871701 2.431734 85 1 0 4.630926 1.034566 1.913610 86 6 0 6.895276 -2.615645 -0.883245 87 8 0 7.685541 -2.476109 -1.957060 88 8 0 6.008575 -3.435360 -0.820755 89 1 0 8.326639 -1.761834 -1.742897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1354439 0.0220723 0.0207911 Leave Link 202 at Sat Mar 29 14:09:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7739.6266376818 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 14:09:19 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:09:24 2014, MaxMem= 1048576000 cpu: 42.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:09:24 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000072 -0.000338 0.000298 Rot= 1.000000 0.000055 0.000008 0.000003 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 14:09:28 2014, MaxMem= 1048576000 cpu: 31.1 (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= -2856.96973160671 DIIS: error= 7.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96973160671 IErMin= 1 ErrMin= 7.65D-05 ErrMax= 7.65D-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= 1.362 Goal= None Shift= 0.000 RMSDP=7.27D-06 MaxDP=5.74D-04 OVMax= 7.10D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.27D-06 CP: 1.00D+00 E= -2856.96975361515 Delta-E= -0.000022008438 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96975361515 IErMin= 2 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-01 0.106D+01 Coeff: -0.565D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.03D-04 DE=-2.20D-05 OVMax= 1.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.07D+00 E= -2856.96975367494 Delta-E= -0.000000059790 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96975367494 IErMin= 3 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.625D+00 0.420D+00 Coeff: -0.455D-01 0.625D+00 0.420D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=7.31D-05 DE=-5.98D-08 OVMax= 5.83D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.90D-07 CP: 1.00D+00 1.09D+00 5.26D-01 E= -2856.96975391987 Delta-E= -0.000000244934 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975391987 IErMin= 4 ErrMin= 3.43D-06 ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.192D+00 0.212D+00 0.612D+00 Coeff: -0.159D-01 0.192D+00 0.212D+00 0.612D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=1.85D-05 DE=-2.45D-07 OVMax= 2.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.09D+00 5.59D-01 7.71D-01 E= -2856.96975392878 Delta-E= -0.000000008909 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975392878 IErMin= 5 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02 0.571D-01 0.930D-01 0.403D+00 0.452D+00 Coeff: -0.540D-02 0.571D-01 0.930D-01 0.403D+00 0.452D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.96D-08 MaxDP=8.87D-06 DE=-8.91D-09 OVMax= 1.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.91D-08 CP: 1.00D+00 1.09D+00 5.68D-01 8.31D-01 6.18D-01 E= -2856.96975393263 Delta-E= -0.000000003845 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96975393263 IErMin= 6 ErrMin= 5.15D-07 ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 4.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03-0.116D-02 0.152D-01 0.114D+00 0.240D+00 0.632D+00 Coeff: -0.269D-03-0.116D-02 0.152D-01 0.114D+00 0.240D+00 0.632D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=1.94D-06 DE=-3.85D-09 OVMax= 2.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.09D+00 5.74D-01 8.50D-01 6.57D-01 CP: 7.01D-01 E= -2856.96975393263 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96975393263 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.699D-02-0.161D-02 0.191D-01 0.815D-01 0.339D+00 Coeff-Com: 0.569D+00 Coeff: 0.425D-03-0.699D-02-0.161D-02 0.191D-01 0.815D-01 0.339D+00 Coeff: 0.569D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.05D-09 MaxDP=7.06D-07 DE= 0.00D+00 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -2856.96975393 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0086 KE= 2.832478009077D+03 PE=-2.217141582413D+04 EE= 8.742341423441D+03 Leave Link 502 at Sat Mar 29 14:14:04 2014, MaxMem= 1048576000 cpu: 2194.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 14:14:04 2014, MaxMem= 1048576000 cpu: 6.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 14:14:05 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:15:58 2014, MaxMem= 1048576000 cpu: 908.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.62667621D+00 6.38159383D-01-5.82554144D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004390 -0.000005235 0.000006294 2 6 0.000040687 0.000015406 -0.000034101 3 6 -0.000003346 0.000010165 0.000014371 4 6 0.000014275 0.000023884 0.000034713 5 6 0.000003552 -0.000004309 -0.000009953 6 1 0.000000505 0.000000105 -0.000008456 7 1 -0.000002208 0.000000883 -0.000001147 8 1 -0.000003571 -0.000000717 -0.000002309 9 1 -0.000007247 0.000000057 -0.000006737 10 8 0.000002781 0.000003503 0.000020114 11 8 -0.000007919 -0.000025998 0.000034933 12 8 -0.000007702 -0.000003396 -0.000013273 13 1 0.000009710 0.000000469 0.000005489 14 8 -0.000001900 -0.000030804 -0.000014232 15 1 -0.000006456 0.000016048 -0.000004946 16 6 0.000012625 0.000019041 -0.000008649 17 8 0.000003641 -0.000011227 -0.000010359 18 8 -0.000011436 0.000002974 0.000006324 19 6 -0.000012985 0.000001701 0.000018579 20 1 0.000002399 0.000001269 0.000000867 21 1 0.000000036 0.000003573 -0.000008829 22 1 0.000006501 -0.000000336 -0.000002689 23 6 -0.000018411 -0.000047507 0.000035521 24 6 -0.000152497 -0.000047441 -0.000111299 25 6 0.000031521 0.000001949 0.000036763 26 6 -0.000006016 -0.000021587 0.000000720 27 6 -0.000033703 0.000056957 -0.000043160 28 1 -0.000006224 0.000004885 -0.000003591 29 1 0.000002507 0.000003716 -0.000006296 30 1 -0.000001557 0.000012901 -0.000002576 31 1 0.000003392 -0.000005992 0.000008556 32 1 0.000016371 0.000006934 0.000003131 33 8 0.000074851 0.000076722 0.000021058 34 8 0.000039620 -0.000000609 0.000081995 35 8 -0.000002709 -0.000008955 -0.000012416 36 1 -0.000012182 0.000007942 -0.000009115 37 8 -0.000021865 -0.000017521 0.000005006 38 1 0.000020925 0.000014273 0.000000827 39 6 0.000051061 -0.000007978 0.000005845 40 8 -0.000015714 0.000007311 -0.000003193 41 8 -0.000026488 0.000009698 0.000002645 42 6 -0.000005811 -0.000003477 -0.000005370 43 1 0.000001391 0.000000917 -0.000001879 44 1 -0.000000021 0.000000120 0.000004441 45 1 -0.000002088 -0.000000794 0.000000974 46 6 -0.000006721 -0.000011377 0.000012248 47 6 -0.000038771 0.000016776 0.000020299 48 6 -0.000003678 -0.000016488 0.000044256 49 6 -0.000007736 0.000034944 0.000017019 50 6 0.000053217 -0.000039487 -0.000041733 51 1 -0.000009513 -0.000005182 -0.000010497 52 1 -0.000001995 -0.000001091 -0.000008905 53 1 -0.000012719 0.000007848 -0.000007517 54 1 -0.000007694 0.000007249 0.000002256 55 1 -0.000004182 -0.000005254 -0.000002506 56 8 0.000023319 0.000001578 -0.000024440 57 8 0.000017697 -0.000011421 -0.000025508 58 8 0.000019704 -0.000011225 -0.000039052 59 1 -0.000008221 0.000007108 0.000008180 60 8 0.000022345 -0.000028103 -0.000005422 61 1 -0.000010731 0.000021451 -0.000003215 62 6 0.000010696 0.000016146 0.000050095 63 8 -0.000013011 -0.000008498 -0.000018120 64 8 -0.000001410 -0.000007161 -0.000020142 65 6 0.000003666 -0.000000960 -0.000000721 66 1 0.000001310 0.000000228 -0.000002860 67 1 -0.000002663 -0.000001058 -0.000000706 68 1 0.000002447 -0.000001678 0.000002294 69 6 -0.000009254 -0.000000439 0.000012591 70 6 0.000011520 -0.000013253 0.000000508 71 6 0.000010267 0.000014724 0.000009943 72 6 -0.000003133 -0.000009831 0.000007948 73 6 0.000015387 -0.000006535 -0.000004561 74 1 0.000000646 -0.000002312 0.000008197 75 1 -0.000004083 -0.000004080 -0.000000811 76 1 -0.000000999 -0.000004332 0.000005203 77 1 -0.000001684 -0.000005493 -0.000000254 78 1 -0.000003152 0.000001876 -0.000002421 79 8 -0.000007821 0.000008576 -0.000008050 80 8 0.000006691 -0.000000059 0.000006745 81 1 0.000001290 0.000002351 -0.000000507 82 8 -0.000005992 -0.000010115 -0.000010901 83 1 -0.000000535 -0.000003324 0.000000196 84 8 0.000004577 0.000016098 -0.000005569 85 1 0.000003369 -0.000008170 0.000006503 86 6 -0.000033944 -0.000001147 0.000016809 87 8 0.000014093 -0.000006784 -0.000023335 88 8 0.000013469 0.000004723 0.000010228 89 1 0.000000024 0.000003661 0.000001649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152497 RMS 0.000021039 Leave Link 716 at Sat Mar 29 14:15:58 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 0.000088227 RMS 0.000009738 Search for a local minimum. Step number 61 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97380D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 59 60 61 DE= -3.88D-07 DEPred=-3.30D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.21D-02 DXMaxT set to 1.81D-01 ITU= 0 0 1 1 1 1 1 0 1 -1 1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 ITU= 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00143 0.00216 0.00260 0.00350 0.00396 Eigenvalues --- 0.00446 0.00480 0.00599 0.00613 0.00655 Eigenvalues --- 0.00724 0.00738 0.00819 0.00947 0.01023 Eigenvalues --- 0.01119 0.01234 0.01272 0.01289 0.01382 Eigenvalues --- 0.01410 0.01440 0.01481 0.01534 0.01557 Eigenvalues --- 0.01587 0.01591 0.01665 0.01755 0.01868 Eigenvalues --- 0.02082 0.02150 0.02178 0.02227 0.02294 Eigenvalues --- 0.02338 0.02456 0.02833 0.03070 0.03116 Eigenvalues --- 0.03440 0.03479 0.03765 0.03798 0.03864 Eigenvalues --- 0.04250 0.04332 0.04449 0.04502 0.04565 Eigenvalues --- 0.04651 0.04694 0.04768 0.04835 0.04860 Eigenvalues --- 0.04893 0.05009 0.05027 0.05061 0.05139 Eigenvalues --- 0.05174 0.05194 0.05364 0.05394 0.05449 Eigenvalues --- 0.05559 0.05718 0.05744 0.05851 0.05953 Eigenvalues --- 0.06023 0.06040 0.06178 0.06293 0.06388 Eigenvalues --- 0.06534 0.06570 0.06633 0.06790 0.06881 Eigenvalues --- 0.07012 0.07088 0.07114 0.07174 0.07305 Eigenvalues --- 0.07343 0.07437 0.07625 0.07744 0.08200 Eigenvalues --- 0.08581 0.08798 0.08847 0.09330 0.09416 Eigenvalues --- 0.09779 0.09914 0.10077 0.10239 0.10243 Eigenvalues --- 0.10519 0.10691 0.10699 0.10749 0.11326 Eigenvalues --- 0.11578 0.11654 0.12333 0.12611 0.13393 Eigenvalues --- 0.13646 0.15065 0.15702 0.15739 0.15907 Eigenvalues --- 0.15948 0.15980 0.15990 0.15997 0.16002 Eigenvalues --- 0.16009 0.16011 0.16037 0.16040 0.16069 Eigenvalues --- 0.16088 0.16153 0.16205 0.16275 0.16350 Eigenvalues --- 0.16522 0.16584 0.16867 0.17107 0.17280 Eigenvalues --- 0.17425 0.17656 0.18163 0.18330 0.18543 Eigenvalues --- 0.19203 0.19490 0.19825 0.20040 0.20503 Eigenvalues --- 0.20562 0.21083 0.21296 0.21937 0.22416 Eigenvalues --- 0.23193 0.23731 0.24082 0.24431 0.24463 Eigenvalues --- 0.24759 0.24970 0.25033 0.25062 0.25209 Eigenvalues --- 0.25277 0.25348 0.25514 0.26069 0.26555 Eigenvalues --- 0.26777 0.27056 0.27195 0.27379 0.27583 Eigenvalues --- 0.27758 0.27973 0.28331 0.28393 0.28602 Eigenvalues --- 0.28822 0.29453 0.29623 0.29894 0.30368 Eigenvalues --- 0.30464 0.30551 0.30593 0.30622 0.30637 Eigenvalues --- 0.30673 0.30743 0.30790 0.30864 0.30866 Eigenvalues --- 0.30894 0.30958 0.30980 0.31134 0.31162 Eigenvalues --- 0.31245 0.31311 0.31625 0.31637 0.31712 Eigenvalues --- 0.31790 0.31805 0.31884 0.31936 0.31941 Eigenvalues --- 0.31952 0.32020 0.32635 0.33051 0.33447 Eigenvalues --- 0.33540 0.34253 0.34494 0.36545 0.37196 Eigenvalues --- 0.38553 0.39194 0.39591 0.40179 0.40500 Eigenvalues --- 0.40750 0.40941 0.41139 0.41424 0.41664 Eigenvalues --- 0.42312 0.42708 0.42846 0.42942 0.43111 Eigenvalues --- 0.43274 0.43641 0.43977 0.44521 0.44646 Eigenvalues --- 0.46544 0.46917 0.47314 0.48720 0.50498 Eigenvalues --- 0.51803 0.52211 0.52357 0.52728 0.52897 Eigenvalues --- 0.53232 0.53429 0.53454 0.53608 0.53789 Eigenvalues --- 0.54129 0.54331 0.54459 0.54811 0.56075 Eigenvalues --- 0.61662 0.72929 0.87797 0.89831 0.90129 Eigenvalues --- 0.90278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-9.61073803D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.30D-06 SmlDif= 1.00D-05 RMS Error= 0.2854306266D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.34523 -0.09290 -0.43501 0.09494 0.08773 Iteration 1 RMS(Cart)= 0.00128236 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 7.93D-03 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53418 0.00000 0.00000 -0.00001 -0.00001 2.53417 R2 2.58256 0.00000 0.00002 0.00001 0.00003 2.58259 R3 2.84838 -0.00001 -0.00003 -0.00003 -0.00006 2.84833 R4 2.90576 0.00000 0.00004 -0.00001 0.00003 2.90579 R5 2.07290 0.00001 0.00001 0.00001 0.00001 2.07291 R6 2.69049 0.00002 -0.00002 0.00001 -0.00001 2.69048 R7 2.67818 -0.00004 0.00000 -0.00003 -0.00003 2.67815 R8 2.89894 0.00000 -0.00002 -0.00001 -0.00003 2.89890 R9 2.07801 0.00001 0.00001 0.00000 0.00001 2.07802 R10 2.66442 -0.00001 0.00001 -0.00002 -0.00001 2.66441 R11 2.83953 0.00000 0.00000 0.00001 0.00001 2.83953 R12 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07603 R13 2.71602 0.00003 0.00004 0.00003 0.00008 2.71610 R14 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R15 2.71244 -0.00003 -0.00003 -0.00004 -0.00007 2.71237 R16 1.85010 0.00001 0.00001 0.00001 0.00002 1.85012 R17 1.83329 0.00000 0.00000 0.00001 0.00001 1.83330 R18 2.54628 0.00001 -0.00002 0.00004 0.00002 2.54629 R19 2.28738 0.00001 0.00001 0.00001 0.00002 2.28739 R20 2.72519 0.00000 0.00001 0.00001 0.00002 2.72520 R21 2.06329 0.00000 0.00001 -0.00001 0.00000 2.06329 R22 2.06761 0.00001 -0.00002 0.00001 -0.00001 2.06760 R23 2.05924 0.00001 0.00001 0.00001 0.00002 2.05926 R24 2.90956 0.00001 -0.00003 0.00004 0.00001 2.90957 R25 2.06983 -0.00001 0.00001 -0.00001 0.00000 2.06983 R26 2.70098 0.00004 0.00001 0.00008 0.00009 2.70107 R27 2.87842 -0.00001 -0.00002 -0.00003 -0.00005 2.87837 R28 2.92316 0.00001 0.00001 0.00003 0.00004 2.92321 R29 2.06500 0.00000 -0.00001 0.00000 0.00000 2.06500 R30 2.66779 -0.00008 -0.00006 -0.00013 -0.00019 2.66760 R31 2.68517 0.00009 0.00015 0.00014 0.00029 2.68545 R32 2.89658 0.00000 0.00003 0.00002 0.00005 2.89663 R33 2.07537 0.00000 0.00000 -0.00001 0.00000 2.07537 R34 2.68564 -0.00002 -0.00007 -0.00001 -0.00008 2.68556 R35 2.95870 -0.00002 -0.00003 -0.00005 -0.00008 2.95862 R36 2.06511 0.00001 0.00000 0.00000 0.00000 2.06511 R37 2.70644 -0.00001 0.00003 0.00004 0.00007 2.70652 R38 2.05452 0.00001 0.00003 0.00000 0.00002 2.05454 R39 2.71527 0.00005 0.00011 0.00009 0.00020 2.71547 R40 1.83465 -0.00001 -0.00001 0.00001 0.00000 1.83465 R41 1.84202 -0.00001 0.00001 -0.00002 -0.00001 1.84201 R42 2.52601 0.00000 0.00004 -0.00001 0.00003 2.52604 R43 2.29289 0.00001 -0.00001 0.00000 -0.00001 2.29288 R44 2.72253 0.00001 0.00001 0.00000 0.00002 2.72255 R45 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R46 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R47 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R48 2.90173 -0.00001 0.00000 -0.00005 -0.00005 2.90168 R49 2.07599 0.00000 -0.00001 0.00000 -0.00001 2.07598 R50 2.69732 -0.00001 -0.00007 -0.00001 -0.00008 2.69724 R51 2.87567 0.00000 0.00003 -0.00001 0.00001 2.87568 R52 2.93241 0.00000 -0.00015 -0.00004 -0.00020 2.93221 R53 2.06404 0.00000 0.00001 -0.00001 0.00000 2.06404 R54 2.69611 -0.00001 0.00003 -0.00004 -0.00001 2.69610 R55 2.66203 0.00003 0.00001 0.00007 0.00009 2.66212 R56 2.89212 0.00001 0.00004 0.00000 0.00005 2.89216 R57 2.07481 0.00000 0.00000 -0.00002 -0.00002 2.07479 R58 2.67546 0.00003 0.00008 0.00008 0.00016 2.67562 R59 2.95680 -0.00002 -0.00004 -0.00006 -0.00010 2.95669 R60 2.07132 0.00001 0.00000 0.00000 0.00001 2.07133 R61 2.68430 -0.00001 -0.00002 0.00000 -0.00001 2.68428 R62 2.06275 0.00000 -0.00001 -0.00001 -0.00002 2.06273 R63 2.70103 0.00002 0.00004 0.00011 0.00015 2.70118 R64 1.83866 -0.00001 -0.00003 -0.00003 -0.00007 1.83859 R65 1.83843 0.00002 -0.00004 0.00005 0.00001 1.83844 R66 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-1.83098 D177 2.72088 0.00001 0.00024 0.00005 0.00029 2.72116 D178 -1.48481 0.00000 0.00015 0.00002 0.00018 -1.48463 D179 0.64063 0.00001 0.00020 0.00013 0.00033 0.64097 D180 3.10053 0.00000 0.00001 0.00000 0.00001 3.10054 D181 0.01498 0.00000 -0.00004 0.00000 -0.00004 0.01494 D182 -1.06521 0.00000 -0.00002 -0.00004 -0.00006 -1.06527 D183 1.04178 0.00000 -0.00003 -0.00004 -0.00007 1.04170 D184 3.12802 0.00000 -0.00003 -0.00005 -0.00008 3.12795 D185 -2.59322 0.00000 -0.00037 -0.00030 -0.00067 -2.59389 D186 1.57005 -0.00001 -0.00035 -0.00042 -0.00078 1.56928 D187 -0.51542 0.00000 -0.00039 -0.00036 -0.00075 -0.51617 D188 1.66956 0.00000 -0.00033 -0.00032 -0.00065 1.66891 D189 -0.45035 -0.00001 -0.00032 -0.00045 -0.00076 -0.45111 D190 -2.53582 0.00000 -0.00036 -0.00039 -0.00074 -2.53656 D191 -0.53741 0.00000 -0.00045 -0.00034 -0.00078 -0.53819 D192 -2.65733 -0.00001 -0.00043 -0.00046 -0.00089 -2.65822 D193 1.54039 0.00000 -0.00047 -0.00040 -0.00087 1.53952 D194 -0.66523 0.00000 0.00026 0.00045 0.00071 -0.66452 D195 -2.71559 0.00000 0.00032 0.00046 0.00079 -2.71481 D196 1.56836 0.00000 0.00032 0.00042 0.00074 1.56909 D197 2.44641 0.00000 -0.00001 -0.00042 -0.00043 2.44598 D198 -0.72319 0.00000 0.00008 -0.00047 -0.00039 -0.72358 D199 -1.76916 0.00000 -0.00010 -0.00049 -0.00059 -1.76975 D200 1.34442 -0.00001 -0.00001 -0.00054 -0.00055 1.34388 D201 0.21052 0.00000 -0.00008 -0.00045 -0.00053 0.20999 D202 -2.95908 -0.00001 0.00001 -0.00049 -0.00049 -2.95957 D203 1.60823 0.00000 0.00010 0.00003 0.00013 1.60836 D204 -0.48927 0.00000 0.00008 0.00005 0.00013 -0.48914 D205 -2.56259 0.00000 0.00009 0.00002 0.00011 -2.56248 D206 -0.45706 0.00000 0.00009 -0.00003 0.00005 -0.45701 D207 -2.55456 0.00000 0.00007 -0.00002 0.00005 -2.55451 D208 1.65530 0.00000 0.00009 -0.00005 0.00004 1.65533 D209 -2.56074 0.00000 0.00008 0.00002 0.00010 -2.56064 D210 1.62494 0.00000 0.00006 0.00004 0.00010 1.62504 D211 -0.44838 0.00000 0.00008 0.00001 0.00009 -0.44830 D212 1.16528 0.00000 -0.00016 -0.00020 -0.00037 1.16491 D213 -0.92422 0.00000 -0.00015 -0.00024 -0.00039 -0.92461 D214 -2.96187 -0.00001 -0.00017 -0.00026 -0.00043 -2.96230 D215 0.58215 0.00000 -0.00012 -0.00005 -0.00016 0.58198 D216 2.71590 0.00000 -0.00013 -0.00007 -0.00020 2.71570 D217 -1.53235 0.00000 -0.00010 -0.00002 -0.00012 -1.53247 D218 -0.61505 0.00000 -0.00012 0.00001 -0.00011 -0.61516 D219 1.41176 0.00000 -0.00018 -0.00006 -0.00024 1.41152 D220 -2.86435 -0.00001 -0.00020 -0.00015 -0.00034 -2.86469 D221 1.47549 0.00000 -0.00009 0.00001 -0.00008 1.47541 D222 -2.78088 0.00000 -0.00015 -0.00007 -0.00021 -2.78110 D223 -0.77381 -0.00001 -0.00017 -0.00015 -0.00032 -0.77413 D224 -2.69670 0.00000 -0.00011 0.00003 -0.00008 -2.69678 D225 -0.66989 0.00000 -0.00017 -0.00004 -0.00021 -0.67010 D226 1.33718 0.00000 -0.00019 -0.00013 -0.00032 1.33687 D227 -2.93333 0.00000 -0.00002 -0.00007 -0.00009 -2.93342 D228 -0.80944 0.00000 -0.00002 -0.00008 -0.00010 -0.80955 D229 1.29320 0.00000 -0.00003 -0.00009 -0.00012 1.29308 D230 -0.99589 0.00000 0.00025 0.00017 0.00042 -0.99547 D231 1.09069 0.00000 0.00023 0.00022 0.00045 1.09114 D232 -3.11334 0.00000 0.00026 0.00010 0.00035 -3.11298 D233 -3.02111 0.00000 0.00031 0.00021 0.00052 -3.02059 D234 -0.93453 0.00000 0.00029 0.00025 0.00054 -0.93398 D235 1.14463 0.00000 0.00032 0.00013 0.00045 1.14508 D236 1.21933 0.00000 0.00029 0.00023 0.00052 1.21985 D237 -2.97727 0.00000 0.00028 0.00027 0.00055 -2.97673 D238 -0.89811 0.00000 0.00031 0.00015 0.00045 -0.89766 D239 1.11179 0.00001 0.00033 0.00016 0.00049 1.11228 D240 -1.09765 0.00000 0.00033 0.00010 0.00043 -1.09722 D241 3.13058 0.00000 0.00031 0.00012 0.00043 3.13101 D242 -0.00740 -0.00001 -0.00001 0.00010 0.00009 -0.00731 D243 -3.12120 0.00000 -0.00009 0.00014 0.00005 -3.12115 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007929 0.001800 NO RMS Displacement 0.001282 0.001200 NO Predicted change in Energy=-2.009946D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:15:59 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.564171 -0.162879 0.896311 2 6 0 -5.985031 0.052882 -0.865024 3 6 0 -6.663553 1.380088 -1.242627 4 6 0 -8.179382 1.207462 -1.082243 5 6 0 -8.493092 0.530557 0.222073 6 1 0 -6.455053 1.560665 -2.307113 7 1 0 -8.627855 2.210225 -1.097611 8 1 0 -9.478659 0.622691 0.665291 9 1 0 -6.359349 -0.727688 -1.538723 10 8 0 -6.274965 -0.330805 0.475036 11 8 0 -4.578599 0.062744 -1.039242 12 8 0 -6.258018 2.459200 -0.430837 13 1 0 -5.376691 2.741877 -0.750026 14 8 0 -8.617720 0.444487 -2.218711 15 1 0 -9.496146 0.087106 -2.014212 16 6 0 -7.873940 -0.790562 2.231196 17 8 0 -7.213412 -1.901828 2.611177 18 8 0 -8.696769 -0.296359 2.968671 19 6 0 -6.592969 -2.810143 1.678592 20 1 0 -6.619522 -3.782151 2.175199 21 1 0 -7.160178 -2.868596 0.744799 22 1 0 -5.563352 -2.524464 1.464709 23 6 0 -2.438861 -0.547009 -0.177577 24 6 0 -0.946236 1.260185 -0.555744 25 6 0 -1.821481 2.005355 0.479415 26 6 0 -3.302423 1.817917 0.131220 27 6 0 -3.697973 0.304390 0.068124 28 1 0 -1.927741 -0.684119 0.781411 29 1 0 -1.579793 3.075298 0.425210 30 1 0 -3.905718 2.316614 0.893822 31 1 0 -4.169390 -0.002851 0.998399 32 1 0 -0.716878 1.901912 -1.409959 33 8 0 -1.580856 0.124180 -1.102973 34 8 0 0.262600 0.921104 0.109998 35 8 0 -1.644013 1.511915 1.800271 36 1 0 -0.692154 1.550798 1.987397 37 8 0 -3.561063 2.473376 -1.115677 38 1 0 -3.657487 1.766879 -1.780281 39 6 0 -2.797630 -1.945006 -0.664332 40 8 0 -2.160523 -2.301915 -1.783947 41 8 0 -3.563072 -2.657786 -0.049325 42 6 0 -2.448072 -3.632481 -2.255702 43 1 0 -1.848474 -3.754421 -3.157364 44 1 0 -2.169318 -4.372007 -1.501154 45 1 0 -3.512470 -3.732717 -2.481815 46 6 0 2.626617 0.954320 -0.423093 47 6 0 3.635323 -0.958935 0.550376 48 6 0 2.747827 -1.749214 -0.447350 49 6 0 1.311503 -1.222932 -0.399120 50 6 0 1.265053 0.308285 -0.717294 51 1 0 3.281266 0.746031 -1.280348 52 1 0 2.746161 -2.797632 -0.121349 53 1 0 0.708075 -1.752127 -1.145621 54 1 0 1.015840 0.463640 -1.768600 55 1 0 3.601454 -1.415695 1.541950 56 8 0 3.189765 0.380682 0.756331 57 8 0 4.949326 -0.962224 0.042525 58 8 0 3.206082 -1.637665 -1.782363 59 1 0 4.097212 -2.027776 -1.800073 60 8 0 0.821119 -1.495854 0.905773 61 1 0 0.347668 -0.693438 1.185828 62 6 0 2.530490 2.468762 -0.309344 63 8 0 3.350191 2.974063 0.627517 64 8 0 1.828548 3.136476 -1.036975 65 6 0 3.340574 4.412066 0.743489 66 1 0 3.660709 4.870746 -0.194968 67 1 0 2.337081 4.765065 0.992043 68 1 0 4.040247 4.641341 1.546635 69 6 0 7.257240 -1.655358 0.274314 70 6 0 7.523600 0.540050 -0.707570 71 6 0 6.797616 1.270386 0.441909 72 6 0 6.405649 0.297586 1.567698 73 6 0 6.015473 -1.070358 0.988477 74 1 0 7.822283 -2.241517 1.008343 75 1 0 5.889717 1.738753 0.038174 76 1 0 7.301610 0.142569 2.180151 77 1 0 5.710650 -1.744752 1.796960 78 1 0 6.801567 0.224356 -1.469381 79 8 0 8.172994 -0.655058 -0.183230 80 8 0 8.479640 1.313027 -1.319086 81 1 0 8.858214 1.886761 -0.626457 82 8 0 7.681825 2.271216 0.936419 83 1 0 7.306351 2.595875 1.770891 84 8 0 5.445081 0.872958 2.430924 85 1 0 4.630003 1.035215 1.912541 86 6 0 6.896526 -2.617615 -0.879910 87 8 0 7.687071 -2.478922 -1.953707 88 8 0 6.010344 -3.437770 -0.816559 89 1 0 8.327647 -1.763992 -1.740209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1354335 0.0220724 0.0207906 Leave Link 202 at Sat Mar 29 14:15:59 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 7739.5829260701 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 14:15:59 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:16:05 2014, MaxMem= 1048576000 cpu: 42.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:16:05 2014, MaxMem= 1048576000 cpu: 2.1 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000167 -0.000179 0.000147 Rot= 1.000000 0.000045 0.000003 0.000003 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 14:16:09 2014, MaxMem= 1048576000 cpu: 30.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96974633923 DIIS: error= 6.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96974633923 IErMin= 1 ErrMin= 6.65D-05 ErrMax= 6.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-06 BMatP= 4.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=5.28D-04 OVMax= 4.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.59D-06 CP: 1.00D+00 E= -2856.96975409012 Delta-E= -0.000007750887 Rises=F Damp=F DIIS: error= 6.84D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96975409012 IErMin= 2 ErrMin= 6.84D-06 ErrMax= 6.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-08 BMatP= 4.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.106D+01 Coeff: -0.553D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.54D-07 MaxDP=7.75D-05 DE=-7.75D-06 OVMax= 1.02D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.86D-07 CP: 1.00D+00 1.07D+00 E= -2856.96975411277 Delta-E= -0.000000022657 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96975411277 IErMin= 2 ErrMin= 6.84D-06 ErrMax= 8.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 7.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.626D+00 0.419D+00 Coeff: -0.456D-01 0.626D+00 0.419D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=5.51D-05 DE=-2.27D-08 OVMax= 8.77D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.09D+00 5.47D-01 E= -2856.96975420185 Delta-E= -0.000000089074 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975420185 IErMin= 4 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-09 BMatP= 7.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.216D+00 0.235D+00 0.567D+00 Coeff: -0.184D-01 0.216D+00 0.235D+00 0.567D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.72D-05 DE=-8.91D-08 OVMax= 3.02D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.66D-08 CP: 1.00D+00 1.09D+00 5.81D-01 7.24D-01 E= -2856.96975420722 Delta-E= -0.000000005373 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975420722 IErMin= 5 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 8.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-02 0.552D-01 0.921D-01 0.350D+00 0.508D+00 Coeff: -0.554D-02 0.552D-01 0.921D-01 0.350D+00 0.508D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=4.94D-06 DE=-5.37D-09 OVMax= 1.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.08D-08 CP: 1.00D+00 1.09D+00 5.91D-01 7.87D-01 6.97D-01 E= -2856.96975420861 Delta-E= -0.000000001386 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96975420861 IErMin= 6 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03-0.217D-02 0.137D-01 0.965D-01 0.256D+00 0.636D+00 Coeff: -0.236D-03-0.217D-02 0.137D-01 0.965D-01 0.256D+00 0.636D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.57D-06 DE=-1.39D-09 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.97D-09 CP: 1.00D+00 1.09D+00 5.97D-01 8.05D-01 7.29D-01 CP: 7.12D-01 E= -2856.96975420858 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 5.71D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96975420861 IErMin= 7 ErrMin= 5.71D-08 ErrMax= 5.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03-0.733D-02-0.183D-02 0.173D-01 0.903D-01 0.349D+00 Coeff-Com: 0.552D+00 Coeff: 0.452D-03-0.733D-02-0.183D-02 0.173D-01 0.903D-01 0.349D+00 Coeff: 0.552D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.69D-09 MaxDP=3.93D-07 DE= 2.91D-11 OVMax= 1.03D-06 SCF Done: E(RB3LYP) = -2856.96975421 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0086 KE= 2.832477816008D+03 PE=-2.217132671593D+04 EE= 8.742296219641D+03 Leave Link 502 at Sat Mar 29 14:19:54 2014, MaxMem= 1048576000 cpu: 1796.8 (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 14:19:55 2014, MaxMem= 1048576000 cpu: 7.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 14:19:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:20:57 2014, MaxMem= 1048576000 cpu: 492.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.62168994D+00 6.42380915D-01-5.84649918D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005718 0.000005135 0.000002409 2 6 0.000034993 0.000016858 -0.000023486 3 6 0.000001965 0.000008823 0.000016412 4 6 -0.000001407 -0.000005353 0.000009818 5 6 0.000004646 -0.000001537 -0.000006612 6 1 0.000000389 0.000001484 -0.000005404 7 1 -0.000002337 0.000003535 0.000001147 8 1 -0.000002629 0.000001868 -0.000001329 9 1 -0.000005693 0.000001383 -0.000003986 10 8 -0.000002034 0.000002114 0.000017921 11 8 0.000000290 -0.000017500 0.000018044 12 8 -0.000006908 -0.000005099 -0.000005366 13 1 0.000001100 0.000000548 -0.000001995 14 8 0.000001754 -0.000002249 -0.000008100 15 1 -0.000001137 0.000007579 -0.000000696 16 6 -0.000005903 0.000005219 -0.000012074 17 8 0.000000237 -0.000015864 -0.000004186 18 8 0.000007326 0.000004814 0.000004115 19 6 -0.000002333 0.000018206 0.000017233 20 1 0.000001284 0.000000022 0.000001090 21 1 -0.000004302 -0.000000905 -0.000005652 22 1 0.000003146 -0.000001941 -0.000001923 23 6 -0.000004285 -0.000027122 0.000037896 24 6 -0.000081215 -0.000037271 -0.000036210 25 6 0.000019427 0.000007733 -0.000001800 26 6 0.000004055 -0.000003258 -0.000011971 27 6 -0.000038012 0.000031329 -0.000023917 28 1 -0.000005239 0.000003333 -0.000009745 29 1 0.000001075 0.000005199 -0.000007107 30 1 0.000000815 0.000008744 -0.000000204 31 1 0.000003970 -0.000001152 0.000002738 32 1 0.000006050 0.000008135 0.000004549 33 8 0.000044559 0.000041717 0.000007396 34 8 0.000018879 0.000001420 0.000008699 35 8 -0.000002130 -0.000015798 0.000004309 36 1 -0.000011569 0.000010042 -0.000010449 37 8 -0.000013585 -0.000020446 0.000016250 38 1 0.000019226 0.000011010 0.000003580 39 6 0.000030888 0.000001311 -0.000023342 40 8 -0.000017844 0.000002611 0.000010032 41 8 -0.000013054 -0.000001157 0.000008680 42 6 -0.000001729 -0.000003006 -0.000003562 43 1 0.000000576 0.000000616 -0.000000779 44 1 -0.000000423 -0.000000341 0.000002245 45 1 -0.000001917 0.000001623 0.000001213 46 6 -0.000017915 0.000002506 -0.000009191 47 6 -0.000010300 0.000010554 0.000026723 48 6 -0.000014956 -0.000009996 0.000005361 49 6 0.000006473 0.000004656 0.000008035 50 6 0.000006721 -0.000014385 0.000012399 51 1 -0.000000270 -0.000005050 -0.000001805 52 1 0.000003143 -0.000001604 -0.000002720 53 1 -0.000010972 0.000005564 -0.000002292 54 1 0.000003737 0.000005859 -0.000000529 55 1 -0.000003822 -0.000006841 -0.000001768 56 8 0.000030353 -0.000000893 -0.000006079 57 8 -0.000000822 0.000001908 -0.000020079 58 8 0.000006667 -0.000004456 -0.000005542 59 1 0.000005534 0.000001385 0.000001923 60 8 0.000016490 -0.000029447 0.000001019 61 1 -0.000005225 0.000020516 -0.000012476 62 6 0.000009479 0.000009039 0.000033535 63 8 -0.000007324 -0.000002157 -0.000014517 64 8 0.000008527 -0.000002776 -0.000012070 65 6 0.000000764 -0.000001935 0.000001124 66 1 0.000001954 0.000000233 -0.000002088 67 1 -0.000001285 0.000000136 -0.000000468 68 1 0.000001989 -0.000000011 0.000000816 69 6 -0.000004944 -0.000003321 0.000019067 70 6 0.000001897 -0.000003156 0.000008736 71 6 0.000012433 0.000008439 0.000001742 72 6 -0.000009561 -0.000005140 0.000000880 73 6 0.000007871 -0.000001770 -0.000001053 74 1 -0.000001739 -0.000000333 0.000005124 75 1 -0.000004246 -0.000002685 -0.000001462 76 1 0.000000266 -0.000007360 0.000003194 77 1 -0.000000479 -0.000005097 0.000001293 78 1 -0.000000392 -0.000002873 -0.000001615 79 8 -0.000001323 0.000007144 -0.000009659 80 8 0.000004826 -0.000001244 0.000000057 81 1 0.000001678 -0.000001579 0.000000325 82 8 -0.000007776 -0.000003996 -0.000005560 83 1 0.000000843 -0.000003524 0.000001734 84 8 -0.000001962 0.000005625 -0.000001863 85 1 0.000003582 -0.000001364 0.000001980 86 6 -0.000010449 0.000009382 -0.000012736 87 8 -0.000008836 -0.000012958 -0.000007639 88 8 0.000009529 -0.000010868 0.000007738 89 1 0.000004591 0.000001456 0.000004529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081215 RMS 0.000012118 Leave Link 716 at Sat Mar 29 14:20:57 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 0.000042599 RMS 0.000006277 Search for a local minimum. Step number 62 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62772D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 59 60 61 62 DE= -2.76D-07 DEPred=-2.01D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.46D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 1 1 1 1 1 0 1 -1 1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 ITU= 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00126 0.00219 0.00262 0.00354 0.00391 Eigenvalues --- 0.00440 0.00479 0.00572 0.00622 0.00653 Eigenvalues --- 0.00721 0.00741 0.00820 0.00971 0.01022 Eigenvalues --- 0.01112 0.01246 0.01271 0.01291 0.01362 Eigenvalues --- 0.01411 0.01438 0.01481 0.01510 0.01569 Eigenvalues --- 0.01574 0.01590 0.01663 0.01739 0.01866 Eigenvalues --- 0.02061 0.02126 0.02167 0.02226 0.02290 Eigenvalues --- 0.02329 0.02457 0.02841 0.03082 0.03128 Eigenvalues --- 0.03434 0.03537 0.03775 0.03797 0.03853 Eigenvalues --- 0.04260 0.04326 0.04384 0.04494 0.04561 Eigenvalues --- 0.04647 0.04682 0.04763 0.04841 0.04882 Eigenvalues --- 0.04898 0.05008 0.05042 0.05051 0.05105 Eigenvalues --- 0.05175 0.05203 0.05343 0.05435 0.05478 Eigenvalues --- 0.05597 0.05735 0.05739 0.05849 0.05955 Eigenvalues --- 0.06023 0.06056 0.06251 0.06309 0.06394 Eigenvalues --- 0.06562 0.06577 0.06626 0.06792 0.06893 Eigenvalues --- 0.07045 0.07104 0.07120 0.07199 0.07330 Eigenvalues --- 0.07354 0.07448 0.07661 0.07765 0.08202 Eigenvalues --- 0.08583 0.08784 0.08827 0.09358 0.09396 Eigenvalues --- 0.09753 0.09928 0.10092 0.10239 0.10243 Eigenvalues --- 0.10525 0.10691 0.10699 0.10752 0.11345 Eigenvalues --- 0.11588 0.11656 0.12346 0.12561 0.13359 Eigenvalues --- 0.13634 0.15068 0.15705 0.15768 0.15865 Eigenvalues --- 0.15964 0.15972 0.15993 0.15997 0.16003 Eigenvalues --- 0.16006 0.16014 0.16038 0.16045 0.16067 Eigenvalues --- 0.16085 0.16150 0.16184 0.16336 0.16352 Eigenvalues --- 0.16554 0.16582 0.16845 0.17126 0.17262 Eigenvalues --- 0.17559 0.17623 0.18151 0.18408 0.18755 Eigenvalues --- 0.19190 0.19504 0.19830 0.20044 0.20506 Eigenvalues --- 0.20738 0.21081 0.21428 0.21988 0.22584 Eigenvalues --- 0.23213 0.23755 0.24031 0.24389 0.24464 Eigenvalues --- 0.24726 0.24972 0.25041 0.25058 0.25228 Eigenvalues --- 0.25330 0.25442 0.25584 0.26124 0.26543 Eigenvalues --- 0.26766 0.27037 0.27274 0.27416 0.27550 Eigenvalues --- 0.27837 0.27945 0.28213 0.28422 0.28659 Eigenvalues --- 0.28909 0.29452 0.29534 0.30053 0.30368 Eigenvalues --- 0.30464 0.30501 0.30586 0.30604 0.30628 Eigenvalues --- 0.30686 0.30739 0.30806 0.30858 0.30863 Eigenvalues --- 0.30895 0.30959 0.30969 0.31138 0.31164 Eigenvalues --- 0.31242 0.31355 0.31631 0.31653 0.31715 Eigenvalues --- 0.31791 0.31851 0.31891 0.31936 0.31941 Eigenvalues --- 0.31956 0.32023 0.32389 0.32980 0.33377 Eigenvalues --- 0.33542 0.33871 0.34374 0.36590 0.37103 Eigenvalues --- 0.38515 0.39195 0.39730 0.40189 0.40456 Eigenvalues --- 0.40654 0.40914 0.41048 0.41191 0.41517 Eigenvalues --- 0.41804 0.42440 0.42816 0.42961 0.43074 Eigenvalues --- 0.43303 0.43692 0.44046 0.44542 0.44681 Eigenvalues --- 0.46562 0.46924 0.47319 0.48843 0.50633 Eigenvalues --- 0.51784 0.51814 0.52286 0.52760 0.52985 Eigenvalues --- 0.53323 0.53410 0.53447 0.53625 0.53901 Eigenvalues --- 0.54129 0.54372 0.54497 0.54811 0.55775 Eigenvalues --- 0.61657 0.73101 0.87813 0.89788 0.90175 Eigenvalues --- 0.90310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-4.37865192D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.02D-06 SmlDif= 1.00D-05 RMS Error= 0.2151145147D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.32199 -0.09052 -0.33451 -0.02870 0.13174 Iteration 1 RMS(Cart)= 0.00107766 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 6.76D-03 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53417 0.00000 0.00000 -0.00001 -0.00001 2.53416 R2 2.58259 0.00000 0.00001 0.00001 0.00002 2.58260 R3 2.84833 0.00000 -0.00003 -0.00001 -0.00004 2.84829 R4 2.90579 0.00000 0.00003 -0.00002 0.00001 2.90580 R5 2.07291 0.00000 0.00001 0.00001 0.00002 2.07293 R6 2.69048 0.00002 0.00002 0.00001 0.00003 2.69051 R7 2.67815 -0.00002 -0.00002 -0.00003 -0.00005 2.67810 R8 2.89890 0.00000 -0.00002 0.00001 -0.00001 2.89890 R9 2.07802 0.00000 0.00001 0.00000 0.00001 2.07803 R10 2.66441 -0.00001 -0.00001 -0.00002 -0.00003 2.66438 R11 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0.00021 2.72137 D178 -1.48463 0.00000 0.00008 0.00000 0.00007 -1.48456 D179 0.64097 0.00000 0.00013 0.00007 0.00020 0.64117 D180 3.10054 0.00000 0.00000 0.00003 0.00003 3.10057 D181 0.01494 0.00001 -0.00002 0.00005 0.00003 0.01497 D182 -1.06527 0.00000 -0.00004 -0.00002 -0.00006 -1.06533 D183 1.04170 0.00000 -0.00004 -0.00003 -0.00007 1.04163 D184 3.12795 0.00000 -0.00005 -0.00002 -0.00007 3.12788 D185 -2.59389 -0.00001 -0.00029 -0.00043 -0.00072 -2.59460 D186 1.56928 0.00000 -0.00031 -0.00038 -0.00068 1.56859 D187 -0.51617 0.00000 -0.00030 -0.00042 -0.00072 -0.51689 D188 1.66891 0.00000 -0.00029 -0.00043 -0.00072 1.66819 D189 -0.45111 0.00000 -0.00030 -0.00038 -0.00068 -0.45180 D190 -2.53656 0.00000 -0.00029 -0.00043 -0.00072 -2.53729 D191 -0.53819 -0.00001 -0.00034 -0.00047 -0.00081 -0.53900 D192 -2.65822 0.00000 -0.00035 -0.00043 -0.00078 -2.65899 D193 1.53952 0.00000 -0.00034 -0.00047 -0.00081 1.53871 D194 -0.66452 0.00000 0.00027 0.00038 0.00065 -0.66387 D195 -2.71481 0.00000 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-0.00017 -0.00020 -0.00037 -0.92498 D214 -2.96230 0.00000 -0.00016 -0.00021 -0.00036 -2.96266 D215 0.58198 0.00000 -0.00009 0.00005 -0.00004 0.58194 D216 2.71570 0.00000 -0.00011 0.00005 -0.00006 2.71563 D217 -1.53247 0.00000 -0.00009 0.00004 -0.00005 -1.53253 D218 -0.61516 0.00000 -0.00009 -0.00002 -0.00011 -0.61526 D219 1.41152 0.00000 -0.00013 -0.00008 -0.00021 1.41131 D220 -2.86469 0.00000 -0.00017 -0.00006 -0.00023 -2.86492 D221 1.47541 0.00000 -0.00009 -0.00006 -0.00015 1.47526 D222 -2.78110 0.00000 -0.00013 -0.00012 -0.00025 -2.78135 D223 -0.77413 0.00000 -0.00017 -0.00010 -0.00027 -0.77440 D224 -2.69678 0.00000 -0.00010 -0.00006 -0.00016 -2.69694 D225 -0.67010 0.00000 -0.00014 -0.00012 -0.00026 -0.67036 D226 1.33687 0.00000 -0.00018 -0.00010 -0.00028 1.33659 D227 -2.93342 0.00000 -0.00001 0.00010 0.00009 -2.93334 D228 -0.80955 0.00000 -0.00001 0.00013 0.00012 -0.80943 D229 1.29308 0.00000 -0.00004 0.00011 0.00007 1.29315 D230 -0.99547 0.00000 0.00022 0.00024 0.00045 -0.99501 D231 1.09114 0.00000 0.00021 0.00020 0.00041 1.09154 D232 -3.11298 0.00000 0.00018 0.00020 0.00039 -3.11260 D233 -3.02059 0.00000 0.00025 0.00025 0.00049 -3.02010 D234 -0.93398 0.00000 0.00024 0.00021 0.00044 -0.93354 D235 1.14508 0.00000 0.00021 0.00021 0.00042 1.14551 D236 1.21985 0.00000 0.00024 0.00024 0.00047 1.22033 D237 -2.97673 0.00000 0.00023 0.00020 0.00043 -2.97630 D238 -0.89766 0.00000 0.00020 0.00020 0.00040 -0.89725 D239 1.11228 0.00000 0.00023 0.00002 0.00025 1.11253 D240 -1.09722 0.00000 0.00023 0.00004 0.00027 -1.09695 D241 3.13101 0.00000 0.00021 0.00006 0.00027 3.13128 D242 -0.00731 0.00000 0.00001 0.00019 0.00020 -0.00711 D243 -3.12115 0.00001 0.00005 0.00016 0.00021 -3.12095 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006756 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-1.147403D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:20:58 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.563833 -0.163382 0.896884 2 6 0 -5.984928 0.052728 -0.864618 3 6 0 -6.663718 1.379820 -1.242164 4 6 0 -8.179490 1.206953 -1.081539 5 6 0 -8.492959 0.529855 0.222732 6 1 0 -6.455439 1.560381 -2.306704 7 1 0 -8.628122 2.209649 -1.096781 8 1 0 -9.478557 0.621629 0.665961 9 1 0 -6.359302 -0.727917 -1.538214 10 8 0 -6.274596 -0.330928 0.475525 11 8 0 -4.578550 0.062697 -1.039046 12 8 0 -6.258276 2.459053 -0.430515 13 1 0 -5.376989 2.741790 -0.749773 14 8 0 -8.617829 0.443960 -2.218024 15 1 0 -9.497014 0.088054 -2.014204 16 6 0 -7.873376 -0.791246 2.231713 17 8 0 -7.212394 -1.902282 2.611612 18 8 0 -8.696319 -0.297351 2.969274 19 6 0 -6.591878 -2.810438 1.678932 20 1 0 -6.618378 -3.782525 2.175395 21 1 0 -7.159017 -2.868791 0.745086 22 1 0 -5.562262 -2.524673 1.465126 23 6 0 -2.438682 -0.546818 -0.177677 24 6 0 -0.946322 1.260516 -0.556269 25 6 0 -1.821388 2.005721 0.479006 26 6 0 -3.302387 1.818102 0.131099 27 6 0 -3.697811 0.304562 0.068129 28 1 0 -1.927464 -0.683848 0.781244 29 1 0 -1.579792 3.075686 0.424621 30 1 0 -3.905612 2.316830 0.893741 31 1 0 -4.169007 -0.002683 0.998521 32 1 0 -0.717113 1.902243 -1.410531 33 8 0 -1.580770 0.124416 -1.103215 34 8 0 0.262831 0.921751 0.109353 35 8 0 -1.643644 1.512361 1.799830 36 1 0 -0.691828 1.551998 1.986964 37 8 0 -3.561335 2.473503 -1.115756 38 1 0 -3.657293 1.767062 -1.780466 39 6 0 -2.797499 -1.944791 -0.664422 40 8 0 -2.161034 -2.301497 -1.784457 41 8 0 -3.562595 -2.657677 -0.049095 42 6 0 -2.448791 -3.632018 -2.256231 43 1 0 -1.849788 -3.753756 -3.158318 44 1 0 -2.169458 -4.371635 -1.501982 45 1 0 -3.513336 -3.732304 -2.481630 46 6 0 2.626872 0.954885 -0.423842 47 6 0 3.635126 -0.958889 0.549408 48 6 0 2.747931 -1.748557 -0.448962 49 6 0 1.311602 -1.222274 -0.400699 50 6 0 1.265252 0.309069 -0.718215 51 1 0 3.281441 0.746791 -1.281204 52 1 0 2.746268 -2.797198 -0.123703 53 1 0 0.708188 -1.751097 -1.147482 54 1 0 1.015983 0.464955 -1.769428 55 1 0 3.600498 -1.415922 1.540834 56 8 0 3.190025 0.380875 0.755380 57 8 0 4.949420 -0.962707 0.042237 58 8 0 3.206584 -1.636062 -1.783820 59 1 0 4.098010 -2.025465 -1.801323 60 8 0 0.821161 -1.495784 0.904039 61 1 0 0.347956 -0.693339 1.184459 62 6 0 2.530814 2.469310 -0.309652 63 8 0 3.349819 2.974278 0.627960 64 8 0 1.829452 3.137247 -1.037643 65 6 0 3.340193 4.412246 0.744390 66 1 0 3.661115 4.871204 -0.193665 67 1 0 2.336516 4.765224 0.992239 68 1 0 4.039227 4.641217 1.548182 69 6 0 7.257157 -1.655808 0.275976 70 6 0 7.523566 0.539074 -0.707371 71 6 0 6.797159 1.269972 0.441512 72 6 0 6.404949 0.297752 1.567718 73 6 0 6.014954 -1.070447 0.988988 74 1 0 7.822036 -2.241024 1.010890 75 1 0 5.889296 1.737976 0.037255 76 1 0 7.300780 0.142960 2.180424 77 1 0 5.709546 -1.744451 1.797576 78 1 0 6.801794 0.222995 -1.469274 79 8 0 8.172834 -0.655730 -0.182248 80 8 0 8.479792 1.311792 -1.318942 81 1 0 8.858086 1.885913 -0.626480 82 8 0 7.681064 2.271189 0.935730 83 1 0 7.305319 2.596182 1.769951 84 8 0 5.444294 0.873639 2.430495 85 1 0 4.629246 1.035484 1.911948 86 6 0 6.897096 -2.619449 -0.877270 87 8 0 7.687509 -2.481308 -1.951281 88 8 0 6.011484 -3.440116 -0.812984 89 1 0 8.327719 -1.765850 -1.738453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1354163 0.0220732 0.0207909 Leave Link 202 at Sat Mar 29 14:20:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7739.5752196383 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 14:20:58 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:21:02 2014, MaxMem= 1048576000 cpu: 28.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:21:02 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000135 -0.000160 0.000115 Rot= 1.000000 0.000036 0.000003 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 14:21:06 2014, MaxMem= 1048576000 cpu: 30.8 (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. 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= -2856.96974891532 DIIS: error= 3.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96974891532 IErMin= 1 ErrMin= 3.77D-05 ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 2.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=2.76D-04 OVMax= 3.24D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 1.00D+00 E= -2856.96975426473 Delta-E= -0.000005349408 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96975426473 IErMin= 2 ErrMin= 3.55D-06 ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 2.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.105D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.24D-07 MaxDP=5.86D-05 DE=-5.35D-06 OVMax= 7.45D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.84D-07 CP: 1.00D+00 1.06D+00 E= -2856.96975427451 Delta-E= -0.000000009783 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96975427451 IErMin= 2 ErrMin= 3.55D-06 ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 6.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.624D+00 0.422D+00 Coeff: -0.458D-01 0.624D+00 0.422D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=4.06D-05 DE=-9.78D-09 OVMax= 6.36D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 1.00D+00 1.08D+00 5.10D-01 E= -2856.96975434544 Delta-E= -0.000000070924 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975434544 IErMin= 4 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 6.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.213D+00 0.236D+00 0.569D+00 Coeff: -0.181D-01 0.213D+00 0.236D+00 0.569D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.31D-05 DE=-7.09D-08 OVMax= 2.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.26D-08 CP: 1.00D+00 1.08D+00 5.43D-01 6.97D-01 E= -2856.96975434976 Delta-E= -0.000000004322 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975434976 IErMin= 5 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 6.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-02 0.663D-01 0.103D+00 0.362D+00 0.475D+00 Coeff: -0.633D-02 0.663D-01 0.103D+00 0.362D+00 0.475D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=4.16D-06 DE=-4.32D-09 OVMax= 7.55D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.09D+00 5.55D-01 7.64D-01 6.63D-01 E= -2856.96975435082 Delta-E= -0.000000001064 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96975435082 IErMin= 6 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-11 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-03 0.644D-03 0.166D-01 0.986D-01 0.238D+00 0.647D+00 Coeff: -0.450D-03 0.644D-03 0.166D-01 0.986D-01 0.238D+00 0.647D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.09D-06 DE=-1.06D-09 OVMax= 1.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.55D-09 CP: 1.00D+00 1.09D+00 5.61D-01 7.81D-01 7.01D-01 CP: 7.18D-01 E= -2856.96975435050 Delta-E= 0.000000000326 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96975435082 IErMin= 7 ErrMin= 8.94D-08 ErrMax= 8.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 7.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.747D-02-0.217D-02 0.155D-01 0.810D-01 0.358D+00 Coeff-Com: 0.554D+00 Coeff: 0.454D-03-0.747D-02-0.217D-02 0.155D-01 0.810D-01 0.358D+00 Coeff: 0.554D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=3.82D-07 DE= 3.26D-10 OVMax= 5.06D-07 SCF Done: E(RB3LYP) = -2856.96975435 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0086 KE= 2.832477667264D+03 PE=-2.217130917565D+04 EE= 8.742286534397D+03 Leave Link 502 at Sat Mar 29 14:24:31 2014, MaxMem= 1048576000 cpu: 1632.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 14:24:32 2014, MaxMem= 1048576000 cpu: 6.2 (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 14:24:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:26:25 2014, MaxMem= 1048576000 cpu: 905.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.61720253D+00 6.45724895D-01-5.86195202D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007631 0.000007439 -0.000005843 2 6 0.000014873 0.000010084 -0.000011779 3 6 0.000002019 0.000004294 0.000005304 4 6 -0.000011277 -0.000016393 -0.000007642 5 6 0.000004622 0.000001022 -0.000002735 6 1 0.000000418 0.000000697 -0.000000550 7 1 0.000000202 0.000003412 0.000001568 8 1 -0.000000829 0.000002907 -0.000001194 9 1 -0.000002615 0.000003538 -0.000001955 10 8 -0.000001618 0.000003061 0.000011086 11 8 -0.000004614 -0.000009601 0.000003968 12 8 0.000007252 0.000001016 0.000002000 13 1 -0.000003646 -0.000002782 -0.000004793 14 8 0.000003658 0.000012540 -0.000001312 15 1 0.000000563 0.000001115 0.000001012 16 6 0.000001915 0.000005498 0.000001312 17 8 -0.000008245 -0.000014073 -0.000002311 18 8 0.000009507 -0.000000112 -0.000001681 19 6 0.000003604 0.000017451 0.000009050 20 1 -0.000000242 0.000000725 0.000000797 21 1 -0.000004835 -0.000001879 -0.000000552 22 1 -0.000001286 -0.000000628 0.000000652 23 6 0.000006732 0.000002528 0.000021887 24 6 0.000000514 -0.000011266 0.000010141 25 6 -0.000003151 -0.000002424 -0.000013932 26 6 0.000005406 0.000014277 -0.000018339 27 6 -0.000025429 0.000008923 -0.000006270 28 1 0.000002250 -0.000001530 -0.000003489 29 1 -0.000002496 -0.000001463 -0.000001255 30 1 0.000005077 0.000002362 0.000002595 31 1 0.000001212 0.000001282 -0.000000285 32 1 0.000000239 0.000003217 -0.000001826 33 8 0.000015048 0.000007926 -0.000000025 34 8 0.000011896 -0.000017625 -0.000030931 35 8 0.000001180 -0.000003309 0.000009408 36 1 -0.000003566 -0.000004043 -0.000001565 37 8 -0.000011261 -0.000009632 0.000011755 38 1 0.000011953 0.000004734 0.000000594 39 6 0.000016018 -0.000003426 -0.000018501 40 8 -0.000013593 0.000004108 0.000012539 41 8 -0.000002404 -0.000000281 0.000004740 42 6 -0.000000717 -0.000001640 -0.000002632 43 1 -0.000000790 0.000000027 0.000000675 44 1 -0.000000949 0.000000675 0.000000507 45 1 -0.000000682 0.000001133 0.000000701 46 6 -0.000014351 0.000012379 -0.000014946 47 6 0.000004040 0.000006310 0.000008684 48 6 -0.000015273 -0.000001493 -0.000022038 49 6 0.000015066 -0.000009892 -0.000006650 50 6 -0.000027895 0.000014612 0.000028570 51 1 -0.000001356 -0.000001013 0.000002096 52 1 0.000002107 -0.000001335 0.000000726 53 1 -0.000007152 0.000002468 0.000002383 54 1 0.000009864 -0.000000959 -0.000004443 55 1 -0.000000092 0.000000244 -0.000001533 56 8 0.000020942 -0.000009248 0.000011924 57 8 -0.000008878 -0.000007514 -0.000004548 58 8 -0.000007560 -0.000008465 0.000007295 59 1 0.000001133 0.000001745 0.000000715 60 8 -0.000000176 -0.000008604 0.000001830 61 1 -0.000008400 0.000017229 -0.000001125 62 6 0.000001705 0.000001646 0.000012752 63 8 -0.000001971 -0.000000578 -0.000004684 64 8 0.000006406 -0.000003970 -0.000004030 65 6 0.000000205 -0.000001184 0.000000212 66 1 0.000001587 -0.000000524 -0.000000500 67 1 0.000000514 -0.000000448 -0.000000808 68 1 0.000001115 -0.000000681 -0.000000692 69 6 0.000001389 -0.000003770 0.000014713 70 6 -0.000005802 -0.000000229 0.000007640 71 6 0.000008165 0.000002624 -0.000003155 72 6 -0.000007697 -0.000001006 0.000002929 73 6 0.000013369 0.000003383 0.000000754 74 1 -0.000003979 0.000001351 0.000003769 75 1 0.000001056 -0.000000814 -0.000000243 76 1 0.000000327 -0.000003016 0.000002077 77 1 0.000000487 -0.000003684 -0.000001908 78 1 0.000002275 -0.000001342 -0.000000075 79 8 0.000002809 -0.000001942 -0.000008461 80 8 0.000001551 -0.000002527 0.000000680 81 1 0.000001076 -0.000003998 0.000000572 82 8 -0.000004452 -0.000000921 -0.000003569 83 1 0.000001119 -0.000003825 0.000002675 84 8 0.000003542 -0.000002971 0.000003353 85 1 0.000000100 0.000005528 -0.000000600 86 6 0.000001265 0.000010170 -0.000020564 87 8 -0.000013106 -0.000007533 0.000004200 88 8 0.000006952 -0.000007189 0.000008611 89 1 0.000003695 -0.000002894 0.000004519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030931 RMS 0.000007698 Leave Link 716 at Sat Mar 29 14:26:25 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 0.000030707 RMS 0.000004462 Search for a local minimum. Step number 63 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44623D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -1.42D-07 DEPred=-1.15D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.04D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 -1 1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 ITU= 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00110 0.00218 0.00280 0.00338 0.00384 Eigenvalues --- 0.00414 0.00480 0.00553 0.00617 0.00644 Eigenvalues --- 0.00727 0.00750 0.00834 0.00968 0.00987 Eigenvalues --- 0.01106 0.01235 0.01264 0.01289 0.01315 Eigenvalues --- 0.01412 0.01423 0.01477 0.01496 0.01554 Eigenvalues --- 0.01587 0.01596 0.01673 0.01742 0.01866 Eigenvalues --- 0.02039 0.02133 0.02166 0.02228 0.02281 Eigenvalues --- 0.02323 0.02458 0.02843 0.03094 0.03114 Eigenvalues --- 0.03428 0.03543 0.03780 0.03804 0.03887 Eigenvalues --- 0.04276 0.04343 0.04394 0.04490 0.04566 Eigenvalues --- 0.04622 0.04679 0.04760 0.04819 0.04876 Eigenvalues --- 0.04910 0.05011 0.05034 0.05052 0.05092 Eigenvalues --- 0.05173 0.05210 0.05356 0.05437 0.05479 Eigenvalues --- 0.05600 0.05740 0.05744 0.05850 0.05956 Eigenvalues --- 0.05997 0.06046 0.06248 0.06371 0.06417 Eigenvalues --- 0.06559 0.06575 0.06620 0.06789 0.06898 Eigenvalues --- 0.07042 0.07103 0.07125 0.07216 0.07305 Eigenvalues --- 0.07370 0.07456 0.07677 0.07810 0.08221 Eigenvalues --- 0.08592 0.08770 0.08840 0.09349 0.09407 Eigenvalues --- 0.09783 0.09933 0.10092 0.10240 0.10243 Eigenvalues --- 0.10527 0.10691 0.10700 0.10758 0.11360 Eigenvalues --- 0.11583 0.11660 0.12352 0.12562 0.13360 Eigenvalues --- 0.13640 0.15071 0.15692 0.15742 0.15947 Eigenvalues --- 0.15961 0.15982 0.15995 0.15999 0.16003 Eigenvalues --- 0.16004 0.16024 0.16038 0.16047 0.16068 Eigenvalues --- 0.16108 0.16136 0.16173 0.16309 0.16375 Eigenvalues --- 0.16511 0.16581 0.17020 0.17162 0.17273 Eigenvalues --- 0.17586 0.17655 0.18140 0.18446 0.18897 Eigenvalues --- 0.19186 0.19534 0.20006 0.20069 0.20516 Eigenvalues --- 0.20778 0.21094 0.21397 0.21897 0.22525 Eigenvalues --- 0.23211 0.23763 0.24082 0.24437 0.24520 Eigenvalues --- 0.24803 0.24972 0.25030 0.25055 0.25205 Eigenvalues --- 0.25321 0.25435 0.25535 0.26183 0.26596 Eigenvalues --- 0.26823 0.27018 0.27269 0.27442 0.27652 Eigenvalues --- 0.27972 0.28065 0.28291 0.28434 0.28660 Eigenvalues --- 0.28978 0.29447 0.29797 0.30173 0.30366 Eigenvalues --- 0.30459 0.30549 0.30592 0.30626 0.30643 Eigenvalues --- 0.30739 0.30786 0.30843 0.30858 0.30884 Eigenvalues --- 0.30908 0.30972 0.30999 0.31143 0.31165 Eigenvalues --- 0.31238 0.31380 0.31630 0.31664 0.31696 Eigenvalues --- 0.31790 0.31816 0.31892 0.31936 0.31940 Eigenvalues --- 0.31949 0.32039 0.32492 0.33184 0.33535 Eigenvalues --- 0.33686 0.33847 0.34382 0.36806 0.37155 Eigenvalues --- 0.38506 0.39189 0.39557 0.39823 0.40296 Eigenvalues --- 0.40526 0.40811 0.41013 0.41167 0.41606 Eigenvalues --- 0.42009 0.42520 0.42828 0.42991 0.43239 Eigenvalues --- 0.43404 0.43840 0.44134 0.44668 0.44837 Eigenvalues --- 0.46554 0.46853 0.47461 0.49022 0.50741 Eigenvalues --- 0.51537 0.51818 0.52332 0.52768 0.53180 Eigenvalues --- 0.53386 0.53440 0.53518 0.53627 0.53890 Eigenvalues --- 0.54123 0.54356 0.54453 0.54860 0.55582 Eigenvalues --- 0.61746 0.73242 0.87852 0.89792 0.90138 Eigenvalues --- 0.90297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-2.17847058D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.90D-07 SmlDif= 1.00D-05 RMS Error= 0.1583158701D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.12613 0.16871 -0.41378 -0.01190 0.13084 Iteration 1 RMS(Cart)= 0.00077479 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.20D-03 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53416 0.00000 0.00000 -0.00001 -0.00001 2.53415 R2 2.58260 0.00000 0.00000 0.00001 0.00001 2.58261 R3 2.84829 0.00001 -0.00001 0.00001 0.00000 2.84829 R4 2.90580 0.00000 0.00000 0.00001 0.00000 2.90581 R5 2.07293 0.00000 0.00001 0.00001 0.00001 2.07294 R6 2.69051 0.00001 0.00003 0.00000 0.00004 2.69055 R7 2.67810 -0.00001 -0.00004 0.00000 -0.00004 2.67806 R8 2.89890 0.00001 0.00000 0.00002 0.00002 2.89892 R9 2.07803 0.00000 0.00001 0.00000 0.00001 2.07805 R10 2.66438 0.00000 -0.00002 -0.00001 -0.00002 2.66436 R11 2.83953 0.00000 -0.00001 0.00000 -0.00001 2.83952 R12 2.07604 0.00000 0.00000 0.00001 0.00001 2.07605 R13 2.71615 -0.00001 0.00004 -0.00003 0.00000 2.71615 R14 2.04953 0.00000 0.00000 0.00000 0.00001 2.04953 R15 2.71229 0.00000 -0.00004 -0.00001 -0.00005 2.71224 R16 1.85013 0.00000 0.00001 0.00000 0.00000 1.85013 R17 1.83330 0.00000 0.00000 0.00000 0.00000 1.83331 R18 2.54631 0.00000 0.00001 0.00000 0.00001 2.54632 R19 2.28740 -0.00001 0.00001 -0.00001 0.00000 2.28740 R20 2.72519 -0.00001 -0.00001 -0.00002 -0.00003 2.72516 R21 2.06329 0.00000 0.00000 0.00001 0.00001 2.06330 R22 2.06761 0.00000 0.00001 0.00000 0.00001 2.06762 R23 2.05927 0.00000 0.00001 0.00000 0.00001 2.05928 R24 2.90961 0.00001 0.00005 0.00003 0.00007 2.90968 R25 2.06979 0.00000 -0.00001 -0.00001 -0.00002 2.06977 R26 2.70118 0.00001 0.00006 0.00003 0.00008 2.70126 R27 2.87835 0.00000 -0.00001 0.00000 -0.00001 2.87834 R28 2.92320 0.00000 0.00000 -0.00001 -0.00001 2.92318 R29 2.06501 0.00000 0.00000 0.00002 0.00002 2.06503 R30 2.66739 -0.00001 -0.00009 -0.00002 -0.00012 2.66727 R31 2.68572 -0.00001 0.00011 -0.00001 0.00010 2.68582 R32 2.89665 -0.00001 0.00002 -0.00001 0.00001 2.89665 R33 2.07539 0.00000 0.00000 0.00000 0.00000 2.07539 R34 2.68552 0.00001 -0.00001 0.00000 -0.00001 2.68551 R35 2.95857 0.00000 -0.00003 0.00001 -0.00003 2.95854 R36 2.06511 0.00000 0.00000 0.00000 0.00000 2.06512 R37 2.70650 -0.00001 0.00000 -0.00004 -0.00004 2.70646 R38 2.05455 0.00000 0.00001 0.00000 0.00001 2.05456 R39 2.71562 -0.00003 0.00007 -0.00006 0.00000 2.71562 R40 1.83464 0.00000 0.00000 -0.00001 -0.00001 1.83462 R41 1.84198 0.00000 -0.00002 -0.00001 -0.00003 1.84195 R42 2.52602 -0.00002 -0.00001 -0.00002 -0.00003 2.52599 R43 2.29289 0.00000 0.00001 0.00001 0.00001 2.29290 R44 2.72256 0.00000 0.00001 0.00000 0.00000 2.72256 R45 2.05918 0.00000 0.00000 0.00000 0.00000 2.05919 R46 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R47 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R48 2.90167 0.00001 -0.00002 0.00002 0.00000 2.90167 R49 2.07598 0.00000 0.00001 -0.00001 0.00000 2.07597 R50 2.69721 0.00002 -0.00002 0.00004 0.00002 2.69723 R51 2.87571 0.00000 0.00000 0.00000 0.00001 2.87571 R52 2.93208 0.00002 0.00000 -0.00001 -0.00001 2.93207 R53 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R54 2.69609 0.00000 -0.00002 0.00000 -0.00002 2.69607 R55 2.66217 0.00001 0.00004 0.00001 0.00005 2.66223 R56 2.89217 0.00000 0.00000 -0.00001 -0.00001 2.89217 R57 2.07478 0.00000 -0.00001 0.00000 0.00000 2.07478 R58 2.67572 -0.00001 0.00003 0.00001 0.00004 2.67576 R59 2.95667 0.00000 -0.00005 0.00004 -0.00001 2.95665 R60 2.07134 0.00000 0.00002 0.00000 0.00001 2.07135 R61 2.68426 0.00000 -0.00001 0.00000 -0.00001 2.68425 R62 2.06273 0.00000 0.00000 0.00001 0.00001 2.06274 R63 2.70126 0.00002 0.00002 0.00006 0.00007 2.70133 R64 1.83856 0.00000 -0.00001 -0.00001 -0.00002 1.83854 R65 1.83846 0.00002 0.00003 0.00000 0.00003 1.83849 R66 2.53877 0.00000 -0.00003 0.00000 -0.00002 2.53874 R67 2.28963 0.00000 0.00001 0.00000 0.00000 2.28963 R68 2.72632 0.00000 0.00000 0.00000 0.00000 2.72632 R69 2.06455 0.00000 0.00000 0.00000 0.00001 2.06455 R70 2.06438 0.00000 0.00000 0.00000 0.00001 2.06439 R71 2.05898 0.00000 0.00000 0.00000 0.00001 2.05899 R72 2.92395 0.00000 -0.00002 -0.00003 -0.00005 2.92390 R73 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R74 2.70475 0.00000 0.00001 0.00001 0.00002 2.70477 R75 2.92036 0.00000 -0.00001 -0.00001 -0.00002 2.92034 R76 2.91644 0.00000 0.00001 0.00000 0.00001 2.91645 R77 2.07126 0.00000 0.00001 0.00000 0.00000 2.07126 R78 2.75463 0.00000 -0.00001 -0.00001 -0.00002 2.75461 R79 2.59484 0.00000 0.00000 0.00001 0.00001 2.59485 R80 2.90759 0.00000 0.00000 0.00001 0.00001 2.90760 R81 2.07583 0.00000 0.00001 0.00000 0.00001 2.07584 R82 2.69110 0.00000 -0.00002 -0.00001 -0.00002 2.69108 R83 2.90243 0.00001 0.00001 0.00000 0.00000 2.90243 R84 2.07171 0.00000 0.00000 0.00001 0.00001 2.07172 R85 2.67173 0.00000 0.00000 0.00000 0.00000 2.67173 R86 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R87 1.84403 0.00000 0.00000 0.00000 0.00000 1.84403 R88 1.83482 0.00000 0.00000 0.00000 0.00000 1.83482 R89 1.85096 0.00000 0.00000 0.00000 0.00000 1.85095 R90 2.53346 -0.00001 0.00002 0.00000 0.00002 2.53347 R91 2.28488 0.00000 -0.00001 -0.00001 -0.00002 2.28486 R92 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A1 2.16758 0.00000 -0.00001 0.00000 -0.00001 2.16757 A2 2.11561 0.00000 0.00000 0.00002 0.00002 2.11563 A3 1.99952 0.00000 0.00001 -0.00002 -0.00001 1.99951 A4 1.88889 0.00000 -0.00002 -0.00001 -0.00003 1.88887 A5 1.95396 0.00000 0.00000 0.00001 0.00001 1.95397 A6 1.98426 0.00000 0.00003 -0.00001 0.00002 1.98427 A7 1.89315 0.00000 -0.00001 -0.00001 -0.00002 1.89313 A8 1.84223 0.00000 0.00002 0.00001 0.00003 1.84225 A9 1.89616 0.00000 -0.00002 0.00001 0.00000 1.89615 A10 1.88938 0.00000 0.00000 0.00004 0.00005 1.88943 A11 1.87108 0.00000 -0.00001 -0.00001 -0.00002 1.87106 A12 1.97397 0.00000 0.00001 -0.00001 0.00001 1.97397 A13 1.88286 0.00000 -0.00001 -0.00003 -0.00004 1.88281 A14 1.88612 0.00001 0.00001 0.00002 0.00003 1.88614 A15 1.95750 0.00000 0.00000 -0.00003 -0.00002 1.95747 A16 1.92602 0.00000 0.00004 0.00003 0.00006 1.92608 A17 1.87466 0.00000 -0.00001 -0.00001 -0.00002 1.87463 A18 1.85289 0.00000 -0.00001 -0.00002 -0.00003 1.85286 A19 1.91573 0.00000 0.00002 -0.00004 -0.00003 1.91570 A20 1.96438 0.00001 -0.00003 0.00005 0.00002 1.96439 A21 1.92730 0.00000 -0.00001 0.00001 0.00000 1.92729 A22 2.12323 0.00000 0.00001 0.00002 0.00003 2.12326 A23 2.05774 0.00000 0.00000 -0.00001 -0.00001 2.05773 A24 2.10154 0.00000 -0.00001 -0.00002 -0.00003 2.10152 A25 2.03655 0.00000 -0.00001 0.00001 0.00000 2.03655 A26 2.11203 -0.00001 0.00001 0.00001 0.00003 2.11206 A27 1.86730 -0.00001 -0.00001 -0.00002 -0.00003 1.86727 A28 1.88074 0.00000 -0.00002 0.00000 -0.00002 1.88072 A29 2.08567 0.00002 0.00000 0.00002 0.00003 2.08569 A30 2.10515 -0.00001 0.00000 0.00000 0.00001 2.10516 A31 2.09226 -0.00001 -0.00001 -0.00003 -0.00004 2.09222 A32 2.15074 0.00001 0.00002 -0.00002 0.00001 2.15075 A33 1.82983 0.00000 0.00000 0.00000 0.00001 1.82984 A34 1.94180 0.00000 0.00000 0.00001 0.00001 1.94181 A35 1.94798 0.00000 0.00001 0.00000 0.00001 1.94799 A36 1.90501 0.00000 0.00001 -0.00001 0.00000 1.90501 A37 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92367 A38 1.91376 0.00000 -0.00001 0.00001 -0.00001 1.91376 A39 1.88715 0.00001 0.00001 0.00006 0.00007 1.88722 A40 1.91190 0.00000 -0.00001 0.00001 -0.00001 1.91190 A41 1.94537 -0.00001 -0.00005 -0.00004 -0.00008 1.94529 A42 1.92357 0.00000 0.00000 -0.00002 -0.00002 1.92355 A43 1.84929 0.00000 0.00005 0.00000 0.00005 1.84934 A44 1.94493 0.00000 -0.00001 -0.00001 -0.00001 1.94492 A45 1.93793 0.00000 0.00002 -0.00002 0.00000 1.93793 A46 1.97448 0.00000 0.00003 -0.00002 0.00001 1.97449 A47 1.85737 0.00001 -0.00004 0.00002 -0.00001 1.85736 A48 1.83799 0.00000 0.00007 -0.00001 0.00006 1.83806 A49 1.90462 0.00000 -0.00006 -0.00002 -0.00007 1.90454 A50 1.95200 0.00000 -0.00003 0.00004 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D179 0.64117 0.00000 0.00008 0.00003 0.00011 0.64128 D180 3.10057 0.00000 0.00001 -0.00001 0.00000 3.10057 D181 0.01497 0.00000 0.00003 0.00002 0.00005 0.01502 D182 -1.06533 0.00000 -0.00002 -0.00004 -0.00006 -1.06540 D183 1.04163 0.00000 -0.00002 -0.00005 -0.00007 1.04156 D184 3.12788 0.00000 -0.00002 -0.00004 -0.00006 3.12781 D185 -2.59460 0.00000 -0.00005 -0.00037 -0.00043 -2.59503 D186 1.56859 0.00000 -0.00007 -0.00041 -0.00048 1.56812 D187 -0.51689 0.00000 -0.00005 -0.00041 -0.00046 -0.51736 D188 1.66819 0.00000 -0.00006 -0.00037 -0.00043 1.66776 D189 -0.45180 0.00000 -0.00008 -0.00041 -0.00049 -0.45228 D190 -2.53729 0.00000 -0.00006 -0.00041 -0.00047 -2.53776 D191 -0.53900 0.00000 -0.00006 -0.00043 -0.00049 -0.53949 D192 -2.65899 0.00000 -0.00007 -0.00047 -0.00054 -2.65953 D193 1.53871 0.00000 -0.00006 -0.00046 -0.00053 1.53818 D194 -0.66387 0.00000 0.00008 0.00042 0.00051 -0.66337 D195 -2.71413 0.00000 0.00007 0.00046 0.00053 -2.71360 D196 1.56974 0.00000 0.00006 0.00043 0.00049 1.57022 D197 2.44543 0.00000 -0.00011 -0.00030 -0.00040 2.44502 D198 -0.72414 0.00000 -0.00014 -0.00028 -0.00042 -0.72456 D199 -1.77041 0.00000 -0.00011 -0.00038 -0.00049 -1.77090 D200 1.34321 -0.00001 -0.00015 -0.00036 -0.00051 1.34270 D201 0.20938 0.00000 -0.00011 -0.00034 -0.00044 0.20894 D202 -2.96018 -0.00001 -0.00014 -0.00032 -0.00046 -2.96064 D203 1.60847 0.00000 0.00010 -0.00009 0.00001 1.60848 D204 -0.48897 0.00000 0.00013 -0.00008 0.00005 -0.48892 D205 -2.56234 0.00000 0.00011 -0.00006 0.00004 -2.56229 D206 -0.45693 0.00000 0.00008 -0.00012 -0.00004 -0.45697 D207 -2.55437 0.00000 0.00011 -0.00011 0.00000 -2.55437 D208 1.65545 0.00000 0.00009 -0.00009 0.00000 1.65544 D209 -2.56055 0.00000 0.00010 -0.00011 -0.00001 -2.56056 D210 1.62520 0.00000 0.00013 -0.00010 0.00002 1.62522 D211 -0.44817 0.00000 0.00010 -0.00009 0.00002 -0.44815 D212 1.16456 0.00000 -0.00009 -0.00015 -0.00025 1.16431 D213 -0.92498 0.00000 -0.00010 -0.00018 -0.00028 -0.92525 D214 -2.96266 0.00000 -0.00010 -0.00015 -0.00025 -2.96291 D215 0.58194 0.00000 -0.00008 0.00019 0.00011 0.58205 D216 2.71563 0.00000 -0.00008 0.00018 0.00010 2.71573 D217 -1.53253 0.00000 -0.00008 0.00017 0.00010 -1.53243 D218 -0.61526 0.00000 -0.00007 0.00012 0.00004 -0.61522 D219 1.41131 0.00000 -0.00007 0.00003 -0.00005 1.41127 D220 -2.86492 0.00000 -0.00009 0.00001 -0.00009 -2.86501 D221 1.47526 0.00000 -0.00009 0.00011 0.00002 1.47528 D222 -2.78135 0.00000 -0.00009 0.00002 -0.00007 -2.78142 D223 -0.77440 0.00000 -0.00011 0.00000 -0.00011 -0.77451 D224 -2.69694 0.00000 -0.00008 0.00009 0.00000 -2.69693 D225 -0.67036 0.00000 -0.00008 0.00000 -0.00009 -0.67044 D226 1.33659 0.00000 -0.00010 -0.00002 -0.00013 1.33647 D227 -2.93334 0.00000 -0.00001 0.00008 0.00007 -2.93327 D228 -0.80943 0.00000 0.00000 0.00010 0.00010 -0.80933 D229 1.29315 0.00000 -0.00002 0.00008 0.00007 1.29322 D230 -0.99501 0.00000 0.00007 0.00010 0.00017 -0.99484 D231 1.09154 0.00000 0.00007 0.00014 0.00021 1.09175 D232 -3.11260 0.00000 0.00004 0.00010 0.00014 -3.11245 D233 -3.02010 0.00000 0.00006 0.00017 0.00022 -3.01988 D234 -0.93354 0.00000 0.00005 0.00021 0.00026 -0.93328 D235 1.14551 0.00000 0.00003 0.00017 0.00019 1.14570 D236 1.22033 0.00000 0.00005 0.00020 0.00025 1.22058 D237 -2.97630 0.00000 0.00005 0.00024 0.00029 -2.97602 D238 -0.89725 0.00000 0.00002 0.00020 0.00022 -0.89703 D239 1.11253 0.00000 0.00006 0.00002 0.00008 1.11261 D240 -1.09695 -0.00001 0.00007 -0.00004 0.00003 -1.09692 D241 3.13128 0.00000 0.00006 0.00001 0.00007 3.13135 D242 -0.00711 0.00000 0.00001 0.00023 0.00024 -0.00686 D243 -3.12095 0.00001 0.00004 0.00022 0.00026 -3.12068 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004196 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-6.178826D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:26:26 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.563630 -0.163831 0.897292 2 6 0 -5.984868 0.052362 -0.864350 3 6 0 -6.663882 1.379298 -1.242053 4 6 0 -8.179626 1.206356 -1.081145 5 6 0 -8.492909 0.529180 0.223127 6 1 0 -6.455829 1.559627 -2.306682 7 1 0 -8.628283 2.209048 -1.096239 8 1 0 -9.478520 0.620762 0.666371 9 1 0 -6.359235 -0.728435 -1.537783 10 8 0 -6.274372 -0.331138 0.475894 11 8 0 -4.578526 0.062475 -1.038900 12 8 0 -6.258361 2.458762 -0.430771 13 1 0 -5.377091 2.741360 -0.750204 14 8 0 -8.618120 0.443449 -2.217628 15 1 0 -9.497676 0.088310 -2.014066 16 6 0 -7.872979 -0.791668 2.232179 17 8 0 -7.211888 -1.902643 2.612084 18 8 0 -8.695923 -0.297848 2.969791 19 6 0 -6.591251 -2.810716 1.679428 20 1 0 -6.617544 -3.782792 2.175932 21 1 0 -7.158410 -2.869221 0.745597 22 1 0 -5.561687 -2.524786 1.465568 23 6 0 -2.438490 -0.546628 -0.177671 24 6 0 -0.946365 1.260808 -0.556660 25 6 0 -1.821404 2.005991 0.478643 26 6 0 -3.302406 1.818265 0.130794 27 6 0 -3.697710 0.304698 0.068100 28 1 0 -1.927170 -0.683554 0.781195 29 1 0 -1.579873 3.075967 0.424230 30 1 0 -3.905626 2.317104 0.893370 31 1 0 -4.168716 -0.002439 0.998629 32 1 0 -0.717305 1.902509 -1.410994 33 8 0 -1.580665 0.124589 -1.103369 34 8 0 0.262981 0.922327 0.108869 35 8 0 -1.643565 1.512667 1.799462 36 1 0 -0.691691 1.551859 1.986365 37 8 0 -3.561488 2.473477 -1.116108 38 1 0 -3.656497 1.767036 -1.780933 39 6 0 -2.797336 -1.944624 -0.664319 40 8 0 -2.161922 -2.300976 -1.785043 41 8 0 -3.561809 -2.657714 -0.048444 42 6 0 -2.449982 -3.631411 -2.256877 43 1 0 -1.851879 -3.752832 -3.159608 44 1 0 -2.169782 -4.371188 -1.503104 45 1 0 -3.514746 -3.731773 -2.481212 46 6 0 2.627046 0.955463 -0.424286 47 6 0 3.635007 -0.958689 0.548758 48 6 0 2.747873 -1.748011 -0.449933 49 6 0 1.311588 -1.221618 -0.401665 50 6 0 1.265390 0.309795 -0.718824 51 1 0 3.281571 0.747528 -1.281716 52 1 0 2.746144 -2.796757 -0.125013 53 1 0 0.708117 -1.750200 -1.148582 54 1 0 1.016181 0.465982 -1.770013 55 1 0 3.599950 -1.415856 1.540106 56 8 0 3.190237 0.381162 0.754788 57 8 0 4.949495 -0.962873 0.042014 58 8 0 3.206673 -1.635144 -1.784729 59 1 0 4.098215 -2.024258 -1.802148 60 8 0 0.821023 -1.495315 0.902980 61 1 0 0.348012 -0.692774 1.183512 62 6 0 2.531069 2.469870 -0.309748 63 8 0 3.349660 2.974570 0.628351 64 8 0 1.830110 3.138003 -1.037950 65 6 0 3.340071 4.412511 0.745118 66 1 0 3.661520 4.871669 -0.192662 67 1 0 2.336283 4.765497 0.992520 68 1 0 4.038700 4.641239 1.549335 69 6 0 7.257092 -1.656159 0.276974 70 6 0 7.523793 0.538431 -0.707151 71 6 0 6.797252 1.269703 0.441418 72 6 0 6.404666 0.297810 1.567785 73 6 0 6.014660 -1.070472 0.989256 74 1 0 7.821791 -2.240850 1.012448 75 1 0 5.889517 1.737706 0.036866 76 1 0 7.300363 0.142995 2.180690 77 1 0 5.708830 -1.744252 1.797870 78 1 0 6.802129 0.222284 -1.469130 79 8 0 8.172838 -0.656316 -0.181656 80 8 0 8.480243 1.310886 -1.318719 81 1 0 8.858545 1.885050 -0.626299 82 8 0 7.681155 2.270938 0.935567 83 1 0 7.305297 2.596119 1.769665 84 8 0 5.444004 0.874072 2.430303 85 1 0 4.629029 1.035915 1.911643 86 6 0 6.897337 -2.620608 -0.875680 87 8 0 7.687608 -2.482861 -1.949858 88 8 0 6.012035 -3.441545 -0.810764 89 1 0 8.327724 -1.767195 -1.737432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1354024 0.0220732 0.0207907 Leave Link 202 at Sat Mar 29 14:26:26 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 7739.5103125564 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 14:26:26 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:26:32 2014, MaxMem= 1048576000 cpu: 42.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:26:32 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000093 -0.000082 0.000084 Rot= 1.000000 0.000026 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 14:26:36 2014, MaxMem= 1048576000 cpu: 30.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96975138009 DIIS: error= 3.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96975138009 IErMin= 1 ErrMin= 3.66D-05 ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=2.34D-04 OVMax= 2.03D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 1.00D+00 E= -2856.96975437062 Delta-E= -0.000002990524 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96975437062 IErMin= 2 ErrMin= 3.52D-06 ErrMax= 3.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-01 0.106D+01 Coeff: -0.570D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=3.25D-05 DE=-2.99D-06 OVMax= 4.11D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.74D-07 CP: 1.00D+00 1.07D+00 E= -2856.96975438314 Delta-E= -0.000000012527 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96975438314 IErMin= 2 ErrMin= 3.52D-06 ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.607D+00 0.439D+00 Coeff: -0.457D-01 0.607D+00 0.439D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=2.33D-05 DE=-1.25D-08 OVMax= 3.66D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.08D+00 5.05D-01 E= -2856.96975441489 Delta-E= -0.000000031747 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975441489 IErMin= 4 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.207D+00 0.259D+00 0.551D+00 Coeff: -0.178D-01 0.207D+00 0.259D+00 0.551D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.18D-08 MaxDP=8.87D-06 DE=-3.17D-08 OVMax= 1.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.05D-08 CP: 1.00D+00 1.09D+00 5.50D-01 6.78D-01 E= -2856.96975441750 Delta-E= -0.000000002605 Rises=F Damp=F DIIS: error= 7.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975441750 IErMin= 5 ErrMin= 7.30D-07 ErrMax= 7.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 4.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-02 0.650D-01 0.116D+00 0.350D+00 0.476D+00 Coeff: -0.617D-02 0.650D-01 0.116D+00 0.350D+00 0.476D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=2.77D-06 DE=-2.60D-09 OVMax= 4.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.09D+00 5.67D-01 7.44D-01 6.42D-01 E= -2856.96975441842 Delta-E= -0.000000000924 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96975441842 IErMin= 6 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 7.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-03-0.958D-03 0.174D-01 0.894D-01 0.228D+00 0.666D+00 Coeff: -0.286D-03-0.958D-03 0.174D-01 0.894D-01 0.228D+00 0.666D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.00D-09 MaxDP=7.95D-07 DE=-9.24D-10 OVMax= 9.23D-07 SCF Done: E(RB3LYP) = -2856.96975442 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0086 KE= 2.832477465873D+03 PE=-2.217117691311D+04 EE= 8.742219380266D+03 Leave Link 502 at Sat Mar 29 14:30:16 2014, MaxMem= 1048576000 cpu: 1758.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 14:30:17 2014, MaxMem= 1048576000 cpu: 6.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 14:30:17 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:32:11 2014, MaxMem= 1048576000 cpu: 906.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.61530840D+00 6.47344432D-01-5.87624313D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001177 0.000006727 -0.000005777 2 6 -0.000000985 0.000007651 -0.000003429 3 6 0.000001188 0.000002810 -0.000003099 4 6 -0.000008875 -0.000013234 -0.000014609 5 6 0.000002546 0.000002868 0.000001144 6 1 0.000000089 -0.000000130 0.000002621 7 1 0.000003350 0.000002739 0.000001223 8 1 0.000000403 0.000002754 -0.000001130 9 1 0.000000586 0.000004061 -0.000000815 10 8 0.000004992 0.000003969 0.000004869 11 8 -0.000004864 -0.000010247 -0.000003495 12 8 0.000008270 0.000002222 0.000009353 13 1 -0.000005219 -0.000001038 -0.000006197 14 8 0.000003383 0.000012580 0.000002632 15 1 0.000001187 -0.000002800 0.000000683 16 6 -0.000005084 -0.000002043 0.000004894 17 8 -0.000007942 -0.000006823 -0.000003865 18 8 0.000009318 0.000004677 -0.000003590 19 6 0.000009063 0.000011744 0.000002968 20 1 -0.000001070 0.000003029 -0.000000500 21 1 -0.000004602 -0.000000961 0.000002122 22 1 -0.000002866 -0.000000296 0.000001787 23 6 0.000008208 0.000005312 0.000008436 24 6 0.000026941 0.000009747 0.000028167 25 6 -0.000000817 0.000001974 -0.000013941 26 6 0.000007797 0.000011873 -0.000006521 27 6 -0.000011865 -0.000002421 0.000007958 28 1 -0.000003183 -0.000000549 -0.000003891 29 1 -0.000001068 0.000000007 -0.000002470 30 1 0.000004882 -0.000000241 -0.000000932 31 1 -0.000000566 0.000000829 -0.000002259 32 1 -0.000002906 0.000000432 0.000000186 33 8 -0.000005266 -0.000011999 -0.000004860 34 8 -0.000001251 -0.000001747 -0.000043213 35 8 -0.000004960 -0.000008688 0.000008643 36 1 0.000004519 0.000004365 0.000000707 37 8 -0.000004921 -0.000001657 0.000005051 38 1 0.000001728 0.000003471 -0.000002756 39 6 -0.000007857 -0.000000503 -0.000014813 40 8 -0.000002233 0.000002314 0.000009061 41 8 0.000007185 0.000000752 0.000002660 42 6 -0.000000599 -0.000001607 -0.000000902 43 1 -0.000001803 0.000000053 0.000002326 44 1 -0.000001471 0.000001466 -0.000001063 45 1 0.000000736 0.000000727 0.000000525 46 6 -0.000002010 0.000006123 -0.000009240 47 6 0.000015377 -0.000001163 0.000006979 48 6 -0.000007597 0.000002246 -0.000023770 49 6 0.000013486 -0.000014388 -0.000010057 50 6 -0.000027314 0.000013881 0.000028513 51 1 -0.000001530 0.000000860 0.000002067 52 1 0.000001050 0.000000691 0.000003812 53 1 0.000000739 0.000000994 0.000003106 54 1 0.000007921 -0.000001367 -0.000000866 55 1 -0.000000540 -0.000000963 -0.000000707 56 8 0.000005799 -0.000004486 0.000008540 57 8 -0.000017045 -0.000010191 -0.000005326 58 8 -0.000006168 -0.000003994 0.000011900 59 1 0.000000818 0.000003265 -0.000000969 60 8 -0.000004928 -0.000002085 0.000008171 61 1 -0.000001600 0.000001670 0.000001224 62 6 0.000002099 0.000002907 -0.000000286 63 8 -0.000000218 -0.000003787 0.000000401 64 8 0.000000770 -0.000006591 0.000000354 65 6 -0.000000365 0.000000924 0.000000105 66 1 0.000000987 -0.000001474 0.000001003 67 1 0.000002651 -0.000000775 -0.000001076 68 1 -0.000000224 -0.000001149 -0.000002207 69 6 0.000004035 -0.000002551 0.000005160 70 6 -0.000004402 -0.000002018 0.000002265 71 6 0.000000986 -0.000001420 -0.000001564 72 6 -0.000003945 0.000001332 0.000002652 73 6 0.000005740 0.000003345 0.000005438 74 1 -0.000005055 0.000001136 0.000002446 75 1 0.000001771 -0.000000573 -0.000001315 76 1 -0.000000293 -0.000001552 -0.000000189 77 1 0.000000378 -0.000002009 -0.000002764 78 1 0.000002700 -0.000001584 0.000001521 79 8 -0.000000236 -0.000006853 -0.000004996 80 8 -0.000001272 -0.000001840 0.000001259 81 1 0.000000321 -0.000003658 0.000000626 82 8 -0.000001422 0.000001177 -0.000001061 83 1 0.000001926 -0.000003429 0.000002784 84 8 0.000004327 -0.000005370 0.000001047 85 1 0.000000485 0.000003046 -0.000002888 86 6 0.000000250 0.000002302 -0.000014064 87 8 -0.000006377 -0.000000018 0.000009208 88 8 0.000005003 -0.000001221 0.000006975 89 1 0.000000000 -0.000003558 0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043213 RMS 0.000006817 Leave Link 716 at Sat Mar 29 14:32:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025245 RMS 0.000003371 Search for a local minimum. Step number 64 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33708D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -6.79D-08 DEPred=-6.18D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.06D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 -1 1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 ITU= 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00098 0.00217 0.00300 0.00310 0.00388 Eigenvalues --- 0.00404 0.00481 0.00567 0.00612 0.00640 Eigenvalues --- 0.00729 0.00785 0.00843 0.00896 0.00968 Eigenvalues --- 0.01106 0.01215 0.01259 0.01284 0.01299 Eigenvalues --- 0.01416 0.01420 0.01473 0.01504 0.01554 Eigenvalues --- 0.01586 0.01599 0.01672 0.01732 0.01866 Eigenvalues --- 0.02020 0.02146 0.02172 0.02226 0.02284 Eigenvalues --- 0.02317 0.02461 0.02852 0.03097 0.03115 Eigenvalues --- 0.03422 0.03497 0.03799 0.03812 0.03895 Eigenvalues --- 0.04267 0.04347 0.04453 0.04481 0.04575 Eigenvalues --- 0.04642 0.04675 0.04781 0.04795 0.04864 Eigenvalues --- 0.04907 0.05012 0.05029 0.05068 0.05111 Eigenvalues --- 0.05193 0.05219 0.05361 0.05435 0.05474 Eigenvalues --- 0.05567 0.05744 0.05798 0.05874 0.05959 Eigenvalues --- 0.06001 0.06048 0.06247 0.06402 0.06474 Eigenvalues --- 0.06560 0.06578 0.06627 0.06784 0.06902 Eigenvalues --- 0.07039 0.07100 0.07155 0.07238 0.07306 Eigenvalues --- 0.07382 0.07471 0.07724 0.07847 0.08217 Eigenvalues --- 0.08608 0.08788 0.08850 0.09344 0.09414 Eigenvalues --- 0.09790 0.09943 0.10088 0.10239 0.10244 Eigenvalues --- 0.10527 0.10691 0.10700 0.10758 0.11344 Eigenvalues --- 0.11577 0.11646 0.12339 0.12608 0.13401 Eigenvalues --- 0.13659 0.15125 0.15682 0.15743 0.15942 Eigenvalues --- 0.15958 0.15984 0.15993 0.16002 0.16003 Eigenvalues --- 0.16004 0.16019 0.16036 0.16040 0.16071 Eigenvalues --- 0.16109 0.16130 0.16181 0.16287 0.16379 Eigenvalues --- 0.16497 0.16586 0.17013 0.17168 0.17277 Eigenvalues --- 0.17477 0.17711 0.18215 0.18449 0.18695 Eigenvalues --- 0.19185 0.19590 0.20042 0.20153 0.20526 Eigenvalues --- 0.20872 0.21105 0.21323 0.21887 0.22672 Eigenvalues --- 0.23220 0.23760 0.24087 0.24421 0.24542 Eigenvalues --- 0.24830 0.24915 0.24998 0.25061 0.25095 Eigenvalues --- 0.25312 0.25390 0.25519 0.26214 0.26776 Eigenvalues --- 0.26979 0.26993 0.27192 0.27460 0.27663 Eigenvalues --- 0.27950 0.28117 0.28390 0.28499 0.28687 Eigenvalues --- 0.29017 0.29431 0.29826 0.30001 0.30371 Eigenvalues --- 0.30461 0.30560 0.30591 0.30625 0.30650 Eigenvalues --- 0.30745 0.30789 0.30837 0.30875 0.30899 Eigenvalues --- 0.30912 0.30989 0.31036 0.31149 0.31173 Eigenvalues --- 0.31276 0.31387 0.31631 0.31661 0.31729 Eigenvalues --- 0.31791 0.31840 0.31896 0.31936 0.31942 Eigenvalues --- 0.31951 0.32064 0.32501 0.33242 0.33544 Eigenvalues --- 0.33722 0.34178 0.34915 0.36694 0.37150 Eigenvalues --- 0.38539 0.38967 0.39395 0.40128 0.40426 Eigenvalues --- 0.40625 0.40890 0.41157 0.41292 0.41629 Eigenvalues --- 0.42328 0.42509 0.42832 0.42995 0.43170 Eigenvalues --- 0.43535 0.43806 0.44041 0.44661 0.44899 Eigenvalues --- 0.46557 0.46806 0.47446 0.49556 0.50835 Eigenvalues --- 0.51490 0.51852 0.52411 0.52776 0.53186 Eigenvalues --- 0.53310 0.53441 0.53571 0.53751 0.53945 Eigenvalues --- 0.54001 0.54144 0.54452 0.54836 0.55853 Eigenvalues --- 0.61595 0.73640 0.87898 0.89793 0.90110 Eigenvalues --- 0.90284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.21384389D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.88D-07 SmlDif= 1.00D-05 RMS Error= 0.1140397464D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.04281 0.28791 -0.45736 -0.01406 0.14070 Iteration 1 RMS(Cart)= 0.00061733 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 3.60D-03 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53415 0.00000 0.00000 0.00000 0.00000 2.53415 R2 2.58261 0.00000 -0.00001 0.00000 0.00000 2.58261 R3 2.84829 0.00001 0.00000 0.00001 0.00001 2.84830 R4 2.90581 0.00000 -0.00001 -0.00001 -0.00002 2.90579 R5 2.07294 0.00000 0.00001 -0.00001 0.00000 2.07294 R6 2.69055 0.00000 0.00003 -0.00001 0.00002 2.69056 R7 2.67806 -0.00001 -0.00003 0.00000 -0.00003 2.67803 R8 2.89892 0.00000 0.00001 0.00000 0.00001 2.89892 R9 2.07805 0.00000 0.00000 -0.00001 0.00000 2.07804 R10 2.66436 0.00000 -0.00001 0.00000 -0.00001 2.66435 R11 2.83952 0.00000 -0.00001 0.00001 0.00000 2.83952 R12 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 R13 2.71615 -0.00001 0.00001 -0.00002 -0.00001 2.71613 R14 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R15 2.71224 0.00000 -0.00002 0.00000 -0.00002 2.71222 R16 1.85013 0.00000 0.00000 0.00000 -0.00001 1.85013 R17 1.83331 0.00000 0.00000 0.00000 0.00000 1.83331 R18 2.54632 0.00000 0.00001 -0.00001 0.00000 2.54632 R19 2.28740 -0.00001 0.00000 -0.00001 -0.00001 2.28739 R20 2.72516 -0.00001 -0.00001 -0.00001 -0.00003 2.72513 R21 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R22 2.06762 0.00000 0.00001 0.00000 0.00001 2.06762 R23 2.05928 0.00000 0.00000 -0.00001 0.00000 2.05927 R24 2.90968 0.00000 0.00002 0.00000 0.00003 2.90971 R25 2.06977 0.00000 -0.00002 -0.00001 -0.00003 2.06973 R26 2.70126 0.00000 0.00003 0.00000 0.00003 2.70129 R27 2.87834 0.00000 0.00000 0.00001 0.00001 2.87834 R28 2.92318 0.00000 -0.00002 -0.00001 -0.00003 2.92315 R29 2.06503 0.00000 0.00001 0.00000 0.00001 2.06503 R30 2.66727 0.00001 -0.00004 0.00000 -0.00004 2.66723 R31 2.68582 -0.00002 0.00003 -0.00002 0.00001 2.68582 R32 2.89665 0.00000 -0.00001 0.00001 0.00000 2.89665 R33 2.07539 0.00000 0.00001 -0.00001 0.00000 2.07538 R34 2.68551 0.00001 0.00000 0.00001 0.00002 2.68553 R35 2.95854 0.00001 0.00000 0.00002 0.00002 2.95856 R36 2.06512 0.00000 0.00000 -0.00001 -0.00001 2.06511 R37 2.70646 0.00000 -0.00002 0.00000 -0.00002 2.70644 R38 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R39 2.71562 -0.00003 0.00000 -0.00006 -0.00005 2.71557 R40 1.83462 0.00000 0.00000 0.00000 -0.00001 1.83462 R41 1.84195 0.00000 -0.00001 0.00000 -0.00001 1.84194 R42 2.52599 -0.00001 -0.00002 -0.00001 -0.00003 2.52596 R43 2.29290 0.00000 0.00001 0.00000 0.00000 2.29290 R44 2.72256 0.00000 0.00000 0.00001 0.00001 2.72257 R45 2.05919 0.00000 0.00000 -0.00001 0.00000 2.05918 R46 2.06487 0.00000 0.00000 -0.00001 0.00000 2.06487 R47 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R48 2.90167 0.00000 0.00000 0.00000 0.00001 2.90167 R49 2.07597 0.00000 0.00001 -0.00002 -0.00001 2.07596 R50 2.69723 0.00001 0.00001 0.00002 0.00003 2.69726 R51 2.87571 -0.00001 0.00000 -0.00001 -0.00001 2.87570 R52 2.93207 0.00001 0.00002 0.00001 0.00003 2.93210 R53 2.06405 0.00000 0.00000 -0.00001 -0.00001 2.06404 R54 2.69607 0.00000 -0.00001 0.00001 0.00000 2.69607 R55 2.66223 -0.00001 0.00001 0.00000 0.00000 2.66223 R56 2.89217 -0.00001 -0.00001 -0.00002 -0.00003 2.89214 R57 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R58 2.67576 -0.00001 -0.00001 0.00001 0.00000 2.67576 R59 2.95665 0.00001 -0.00001 0.00001 0.00001 2.95666 R60 2.07135 0.00000 0.00001 -0.00001 -0.00001 2.07134 R61 2.68425 0.00001 0.00000 0.00003 0.00003 2.68428 R62 2.06274 0.00000 0.00000 0.00000 0.00000 2.06275 R63 2.70133 0.00001 -0.00001 0.00006 0.00005 2.70138 R64 1.83854 0.00000 0.00001 -0.00002 -0.00001 1.83853 R65 1.83849 0.00000 0.00002 -0.00001 0.00001 1.83850 R66 2.53874 0.00000 -0.00001 -0.00001 -0.00002 2.53873 R67 2.28963 0.00000 0.00000 0.00000 0.00000 2.28963 R68 2.72632 0.00000 0.00000 0.00000 0.00000 2.72632 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R71 2.05899 0.00000 0.00000 -0.00001 0.00000 2.05899 R72 2.92390 0.00000 -0.00001 -0.00003 -0.00004 2.92386 R73 2.07153 0.00000 0.00000 -0.00001 -0.00001 2.07152 R74 2.70477 0.00000 0.00001 0.00000 0.00001 2.70477 R75 2.92034 0.00000 0.00002 -0.00003 -0.00001 2.92033 R76 2.91645 0.00000 0.00000 0.00001 0.00000 2.91645 R77 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07126 R78 2.75461 0.00000 0.00000 0.00000 0.00000 2.75461 R79 2.59485 0.00000 0.00000 0.00000 0.00000 2.59485 R80 2.90760 0.00000 0.00001 -0.00001 0.00000 2.90760 R81 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 R82 2.69108 0.00000 -0.00001 0.00000 -0.00001 2.69107 R83 2.90243 0.00000 -0.00001 0.00001 0.00000 2.90244 R84 2.07172 0.00000 0.00000 0.00000 0.00000 2.07173 R85 2.67173 0.00000 0.00000 -0.00001 -0.00001 2.67172 R86 2.07127 0.00000 0.00000 -0.00001 -0.00001 2.07127 R87 1.84403 0.00000 0.00000 0.00000 0.00000 1.84403 R88 1.83482 0.00000 0.00000 0.00000 0.00000 1.83482 R89 1.85095 0.00000 0.00000 0.00000 0.00000 1.85095 R90 2.53347 -0.00001 -0.00001 0.00000 -0.00001 2.53346 R91 2.28486 0.00000 0.00001 -0.00002 -0.00002 2.28485 R92 1.85833 0.00000 0.00001 0.00000 0.00000 1.85834 A1 2.16757 0.00000 0.00000 -0.00001 -0.00001 2.16756 A2 2.11563 0.00000 0.00000 0.00001 0.00001 2.11564 A3 1.99951 0.00000 0.00000 0.00000 0.00000 1.99951 A4 1.88887 0.00000 -0.00002 0.00000 -0.00002 1.88884 A5 1.95397 0.00000 -0.00002 -0.00001 -0.00003 1.95394 A6 1.98427 0.00000 0.00004 0.00003 0.00007 1.98434 A7 1.89313 0.00000 0.00000 0.00002 0.00002 1.89314 A8 1.84225 0.00000 0.00001 -0.00001 0.00000 1.84225 A9 1.89615 -0.00001 -0.00002 -0.00001 -0.00003 1.89612 A10 1.88943 0.00000 -0.00001 -0.00004 -0.00005 1.88938 A11 1.87106 0.00000 -0.00001 0.00002 0.00001 1.87107 A12 1.97397 0.00000 0.00001 -0.00002 -0.00001 1.97396 A13 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0.00025 3.02062 D162 1.08225 0.00000 0.00002 -0.00034 -0.00032 1.08193 D163 -3.08281 0.00000 0.00000 -0.00037 -0.00037 -3.08318 D164 -1.01182 0.00000 0.00003 -0.00033 -0.00030 -1.01212 D165 -2.49250 0.00000 -0.00013 -0.00015 -0.00028 -2.49278 D166 -0.40341 0.00000 -0.00008 -0.00012 -0.00021 -0.40362 D167 1.69726 -0.00001 -0.00014 -0.00017 -0.00032 1.69695 D168 1.69586 0.00000 -0.00016 -0.00015 -0.00031 1.69555 D169 -2.49823 0.00000 -0.00011 -0.00013 -0.00024 -2.49848 D170 -0.39756 0.00000 -0.00017 -0.00018 -0.00035 -0.39791 D171 -0.42109 0.00000 -0.00016 -0.00014 -0.00029 -0.42139 D172 1.66800 0.00000 -0.00011 -0.00011 -0.00022 1.66778 D173 -2.51451 0.00000 -0.00017 -0.00016 -0.00033 -2.51484 D174 2.38587 0.00000 0.00012 -0.00006 0.00005 2.38593 D175 0.26998 0.00000 0.00014 -0.00004 0.00010 0.27008 D176 -1.83134 0.00000 0.00017 -0.00004 0.00013 -1.83121 D177 2.72144 0.00000 -0.00001 0.00013 0.00013 2.72157 D178 -1.48452 0.00000 0.00000 0.00010 0.00010 -1.48442 D179 0.64128 0.00000 0.00000 0.00016 0.00016 0.64144 D180 3.10057 0.00000 0.00001 -0.00001 0.00000 3.10058 D181 0.01502 0.00000 0.00004 -0.00003 0.00001 0.01503 D182 -1.06540 0.00000 -0.00001 -0.00003 -0.00003 -1.06543 D183 1.04156 0.00000 -0.00001 -0.00002 -0.00003 1.04153 D184 3.12781 0.00000 -0.00001 -0.00002 -0.00003 3.12778 D185 -2.59503 0.00000 0.00002 -0.00026 -0.00025 -2.59528 D186 1.56812 0.00000 0.00003 -0.00032 -0.00029 1.56782 D187 -0.51736 0.00000 0.00002 -0.00030 -0.00028 -0.51763 D188 1.66776 0.00000 0.00001 -0.00028 -0.00027 1.66748 D189 -0.45228 0.00000 0.00003 -0.00034 -0.00032 -0.45260 D190 -2.53776 0.00000 0.00002 -0.00032 -0.00030 -2.53806 D191 -0.53949 0.00000 0.00001 -0.00029 -0.00028 -0.53977 D192 -2.65953 0.00000 0.00003 -0.00035 -0.00032 -2.65985 D193 1.53818 0.00000 0.00002 -0.00032 -0.00031 1.53787 D194 -0.66337 0.00000 0.00000 0.00032 0.00033 -0.66304 D195 -2.71360 0.00000 -0.00001 0.00034 0.00033 -2.71327 D196 1.57022 0.00000 -0.00001 0.00030 0.00029 1.57052 D197 2.44502 0.00000 -0.00010 -0.00022 -0.00032 2.44470 D198 -0.72456 0.00000 -0.00012 -0.00023 -0.00035 -0.72491 D199 -1.77090 0.00000 -0.00010 -0.00027 -0.00037 -1.77127 D200 1.34270 0.00000 -0.00012 -0.00028 -0.00040 1.34230 D201 0.20894 0.00000 -0.00009 -0.00023 -0.00033 0.20861 D202 -2.96064 0.00000 -0.00012 -0.00024 -0.00036 -2.96100 D203 1.60848 0.00000 0.00004 -0.00005 -0.00001 1.60847 D204 -0.48892 0.00000 0.00007 -0.00006 0.00001 -0.48892 D205 -2.56229 0.00000 0.00006 -0.00006 0.00000 -2.56229 D206 -0.45697 0.00000 0.00005 -0.00009 -0.00004 -0.45701 D207 -2.55437 0.00000 0.00007 -0.00009 -0.00002 -2.55439 D208 1.65544 0.00000 0.00007 -0.00010 -0.00003 1.65542 D209 -2.56056 0.00000 0.00005 -0.00007 -0.00002 -2.56058 D210 1.62522 0.00000 0.00007 -0.00008 0.00000 1.62522 D211 -0.44815 0.00000 0.00007 -0.00008 -0.00001 -0.44816 D212 1.16431 0.00000 -0.00005 -0.00009 -0.00014 1.16417 D213 -0.92525 0.00000 -0.00004 -0.00012 -0.00017 -0.92542 D214 -2.96291 0.00000 -0.00004 -0.00012 -0.00016 -2.96307 D215 0.58205 0.00000 -0.00001 0.00006 0.00005 0.58211 D216 2.71573 0.00000 -0.00001 0.00006 0.00005 2.71578 D217 -1.53243 0.00000 -0.00002 0.00007 0.00005 -1.53238 D218 -0.61522 0.00000 -0.00001 0.00004 0.00003 -0.61519 D219 1.41127 0.00000 0.00000 -0.00004 -0.00004 1.41122 D220 -2.86501 0.00000 0.00001 -0.00008 -0.00007 -2.86508 D221 1.47528 0.00000 -0.00003 0.00004 0.00001 1.47529 D222 -2.78142 0.00000 -0.00002 -0.00004 -0.00006 -2.78148 D223 -0.77451 0.00000 -0.00001 -0.00007 -0.00009 -0.77459 D224 -2.69693 0.00000 -0.00004 0.00004 0.00000 -2.69693 D225 -0.67044 0.00000 -0.00002 -0.00004 -0.00007 -0.67051 D226 1.33647 0.00000 -0.00001 -0.00008 -0.00009 1.33638 D227 -2.93327 0.00000 0.00004 0.00019 0.00023 -2.93304 D228 -0.80933 0.00000 0.00006 0.00018 0.00024 -0.80909 D229 1.29322 0.00000 0.00004 0.00018 0.00023 1.29345 D230 -0.99484 0.00000 -0.00002 0.00016 0.00014 -0.99471 D231 1.09175 0.00000 -0.00002 0.00017 0.00015 1.09190 D232 -3.11245 0.00000 -0.00002 0.00012 0.00010 -3.11235 D233 -3.01988 0.00000 -0.00005 0.00023 0.00018 -3.01969 D234 -0.93328 0.00000 -0.00005 0.00025 0.00020 -0.93309 D235 1.14570 0.00000 -0.00005 0.00019 0.00014 1.14584 D236 1.22058 0.00000 -0.00005 0.00025 0.00020 1.22078 D237 -2.97602 0.00000 -0.00006 0.00027 0.00021 -2.97581 D238 -0.89703 0.00000 -0.00005 0.00021 0.00016 -0.89687 D239 1.11261 0.00000 -0.00005 0.00002 -0.00003 1.11258 D240 -1.09692 0.00000 -0.00003 -0.00005 -0.00007 -1.09700 D241 3.13135 0.00000 -0.00003 -0.00002 -0.00005 3.13131 D242 -0.00686 0.00000 0.00004 0.00012 0.00016 -0.00670 D243 -3.12068 0.00000 0.00006 0.00013 0.00020 -3.12048 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003603 0.001800 NO RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-3.188610D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:32:12 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.563452 -0.163947 0.897349 2 6 0 -5.984754 0.052053 -0.864351 3 6 0 -6.663900 1.378843 -1.242292 4 6 0 -8.179626 1.205677 -1.081426 5 6 0 -8.492842 0.528707 0.222969 6 1 0 -6.455840 1.559028 -2.306941 7 1 0 -8.628433 2.208300 -1.096691 8 1 0 -9.478476 0.620242 0.666171 9 1 0 -6.359122 -0.728904 -1.537596 10 8 0 -6.274164 -0.331151 0.476007 11 8 0 -4.578435 0.062159 -1.038943 12 8 0 -6.258530 2.458472 -0.431160 13 1 0 -5.377352 2.741177 -0.750741 14 8 0 -8.617926 0.442523 -2.217810 15 1 0 -9.497469 0.087334 -2.014278 16 6 0 -7.872683 -0.791410 2.232446 17 8 0 -7.211462 -1.902188 2.612702 18 8 0 -8.695618 -0.297417 2.969944 19 6 0 -6.590552 -2.810390 1.680376 20 1 0 -6.616604 -3.782308 2.177200 21 1 0 -7.157671 -2.869375 0.746547 22 1 0 -5.561052 -2.524277 1.466462 23 6 0 -2.438344 -0.546445 -0.177601 24 6 0 -0.946383 1.261046 -0.557101 25 6 0 -1.821467 2.006408 0.478012 26 6 0 -3.302462 1.818475 0.130245 27 6 0 -3.697642 0.304849 0.067962 28 1 0 -1.927034 -0.683163 0.781283 29 1 0 -1.580034 3.076392 0.423329 30 1 0 -3.905660 2.317437 0.892754 31 1 0 -4.168582 -0.002088 0.998589 32 1 0 -0.717432 1.902568 -1.411604 33 8 0 -1.580548 0.124615 -1.103466 34 8 0 0.263044 0.922897 0.108459 35 8 0 -1.643594 1.513383 1.798948 36 1 0 -0.691763 1.553061 1.985950 37 8 0 -3.561703 2.473407 -1.116756 38 1 0 -3.656461 1.766872 -1.781510 39 6 0 -2.797171 -1.944532 -0.664009 40 8 0 -2.162279 -2.300848 -1.785020 41 8 0 -3.561272 -2.657667 -0.047719 42 6 0 -2.450447 -3.631321 -2.256695 43 1 0 -1.852794 -3.752690 -3.159728 44 1 0 -2.169787 -4.371059 -1.503057 45 1 0 -3.515314 -3.731787 -2.480478 46 6 0 2.627208 0.955783 -0.424224 47 6 0 3.634894 -0.958845 0.548293 48 6 0 2.747698 -1.747704 -0.450729 49 6 0 1.311492 -1.221157 -0.402245 50 6 0 1.265517 0.310333 -0.719087 51 1 0 3.281732 0.748115 -1.281713 52 1 0 2.745903 -2.796575 -0.126217 53 1 0 0.707858 -1.749464 -1.149219 54 1 0 1.016578 0.466761 -1.770307 55 1 0 3.599630 -1.416304 1.539495 56 8 0 3.190355 0.381030 0.754670 57 8 0 4.949441 -0.963162 0.041698 58 8 0 3.206510 -1.634330 -1.785477 59 1 0 4.098136 -2.023233 -1.802997 60 8 0 0.820979 -1.495038 0.902396 61 1 0 0.348048 -0.692489 1.183056 62 6 0 2.531308 2.470150 -0.309169 63 8 0 3.349576 2.974473 0.629402 64 8 0 1.830653 3.138542 -1.037423 65 6 0 3.340026 4.412373 0.746666 66 1 0 3.661880 4.871837 -0.190824 67 1 0 2.336160 4.765333 0.993786 68 1 0 4.038344 4.640776 1.551242 69 6 0 7.257027 -1.656393 0.277079 70 6 0 7.523598 0.538204 -0.707187 71 6 0 6.797058 1.269453 0.441398 72 6 0 6.404453 0.297530 1.567734 73 6 0 6.014476 -1.070731 0.989130 74 1 0 7.821726 -2.240843 1.012738 75 1 0 5.889325 1.737461 0.036847 76 1 0 7.300162 0.142656 2.180609 77 1 0 5.708528 -1.744538 1.797675 78 1 0 6.801944 0.222077 -1.469178 79 8 0 8.172678 -0.656542 -0.181738 80 8 0 8.480040 1.310688 -1.318729 81 1 0 8.858363 1.884798 -0.626276 82 8 0 7.680943 2.270675 0.935588 83 1 0 7.305173 2.595677 1.769796 84 8 0 5.443861 0.873793 2.430322 85 1 0 4.628875 1.035741 1.911711 86 6 0 6.897420 -2.621153 -0.875352 87 8 0 7.687438 -2.483321 -1.949698 88 8 0 6.012431 -3.442388 -0.810068 89 1 0 8.327435 -1.767496 -1.737440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1353950 0.0220738 0.0207913 Leave Link 202 at Sat Mar 29 14:32:12 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 7739.5389856056 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 14:32:12 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:32:17 2014, MaxMem= 1048576000 cpu: 42.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:32:17 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000044 -0.000018 -0.000008 Rot= 1.000000 0.000012 0.000000 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 14:32:21 2014, MaxMem= 1048576000 cpu: 30.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96975280429 DIIS: error= 1.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96975280429 IErMin= 1 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-07 BMatP= 8.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=1.26D-04 OVMax= 1.69D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 E= -2856.96975443017 Delta-E= -0.000001625878 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96975443017 IErMin= 2 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 8.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-01 0.106D+01 Coeff: -0.565D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=3.22D-05 DE=-1.63D-06 OVMax= 4.31D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.57D-07 CP: 1.00D+00 1.07D+00 E= -2856.96975442793 Delta-E= 0.000000002241 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96975443017 IErMin= 2 ErrMin= 2.15D-06 ErrMax= 6.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-01 0.653D+00 0.396D+00 Coeff: -0.486D-01 0.653D+00 0.396D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=2.53D-05 DE= 2.24D-09 OVMax= 3.88D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.08D+00 4.58D-01 E= -2856.96975445350 Delta-E= -0.000000025573 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975445350 IErMin= 4 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.202D+00 0.221D+00 0.594D+00 Coeff: -0.170D-01 0.202D+00 0.221D+00 0.594D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=7.46D-06 DE=-2.56D-08 OVMax= 1.09D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.48D-08 CP: 1.00D+00 1.09D+00 4.96D-01 6.93D-01 E= -2856.96975445502 Delta-E= -0.000000001519 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975445502 IErMin= 5 ErrMin= 5.66D-07 ErrMax= 5.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-02 0.677D-01 0.103D+00 0.371D+00 0.465D+00 Coeff: -0.620D-02 0.677D-01 0.103D+00 0.371D+00 0.465D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.12D-06 DE=-1.52D-09 OVMax= 3.05D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.09D+00 5.13D-01 7.66D-01 6.37D-01 E= -2856.96975445514 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 9.56D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96975445514 IErMin= 6 ErrMin= 9.56D-08 ErrMax= 9.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 3.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03-0.200D-02 0.134D-01 0.831D-01 0.211D+00 0.695D+00 Coeff: -0.165D-03-0.200D-02 0.134D-01 0.831D-01 0.211D+00 0.695D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=5.98D-07 DE=-1.20D-10 OVMax= 6.41D-07 SCF Done: E(RB3LYP) = -2856.96975446 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0086 KE= 2.832477641036D+03 PE=-2.217123363680D+04 EE= 8.742247255699D+03 Leave Link 502 at Sat Mar 29 14:36:16 2014, MaxMem= 1048576000 cpu: 1872.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 14:36:17 2014, MaxMem= 1048576000 cpu: 6.2 (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 14:36:17 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:38:04 2014, MaxMem= 1048576000 cpu: 848.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.61381508D+00 6.47925139D-01-5.87762035D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000477 0.000002379 -0.000004728 2 6 -0.000002907 0.000003597 0.000001530 3 6 -0.000000248 -0.000003469 -0.000005088 4 6 -0.000003846 -0.000006693 -0.000010700 5 6 -0.000000049 0.000002826 0.000002585 6 1 0.000000823 0.000000900 0.000001845 7 1 0.000001325 0.000002816 -0.000000644 8 1 0.000000278 0.000002907 -0.000000857 9 1 0.000000767 0.000002030 -0.000000425 10 8 -0.000001568 0.000002769 0.000000960 11 8 -0.000003574 0.000001731 -0.000006999 12 8 0.000007458 0.000004155 0.000004991 13 1 -0.000003371 0.000000950 -0.000003521 14 8 0.000000195 0.000011930 0.000003235 15 1 0.000001722 -0.000002968 0.000000869 16 6 0.000003525 0.000001465 0.000004148 17 8 -0.000009443 -0.000002176 -0.000002596 18 8 0.000000666 0.000004557 -0.000001030 19 6 0.000007280 0.000003535 -0.000001162 20 1 -0.000001015 0.000002202 0.000000258 21 1 -0.000002156 0.000001188 0.000002534 22 1 -0.000002622 0.000000730 0.000000268 23 6 0.000006367 0.000009308 -0.000005744 24 6 0.000040442 0.000013051 0.000031200 25 6 -0.000006386 -0.000003328 -0.000009616 26 6 0.000003167 0.000007500 -0.000001496 27 6 0.000003648 -0.000005060 0.000006137 28 1 0.000001080 -0.000000309 0.000000435 29 1 -0.000000146 -0.000000507 0.000001170 30 1 0.000002468 0.000000471 -0.000000565 31 1 -0.000000525 0.000002870 -0.000001497 32 1 -0.000002465 -0.000001367 -0.000002976 33 8 -0.000017714 -0.000019816 -0.000006667 34 8 -0.000006538 -0.000009201 -0.000024519 35 8 -0.000002492 0.000002794 0.000002515 36 1 0.000006802 -0.000003011 0.000003902 37 8 -0.000004524 -0.000000769 0.000000186 38 1 0.000000675 -0.000000381 -0.000001314 39 6 -0.000012414 0.000002360 -0.000000603 40 8 0.000002394 -0.000001430 0.000000383 41 8 0.000007517 -0.000001061 -0.000000122 42 6 -0.000000535 0.000000888 0.000001490 43 1 -0.000001076 0.000000058 0.000001098 44 1 -0.000001083 0.000000701 -0.000000033 45 1 -0.000000245 0.000000498 0.000000032 46 6 0.000005023 0.000002736 0.000001729 47 6 0.000011951 0.000000422 -0.000000210 48 6 0.000003646 0.000006104 -0.000007875 49 6 0.000004861 -0.000005630 -0.000007423 50 6 -0.000023344 0.000011082 0.000014849 51 1 0.000001391 0.000000413 0.000002496 52 1 -0.000000142 -0.000000984 0.000002955 53 1 0.000002310 -0.000001442 0.000002480 54 1 0.000005127 -0.000004162 -0.000002679 55 1 -0.000000532 -0.000002460 0.000001380 56 8 -0.000003137 0.000000610 0.000000449 57 8 -0.000012836 -0.000012486 -0.000005265 58 8 -0.000004127 -0.000003398 0.000007231 59 1 -0.000000656 0.000003850 0.000000369 60 8 -0.000007067 0.000008602 -0.000000806 61 1 0.000000026 -0.000001082 0.000005610 62 6 0.000000645 -0.000004082 -0.000010019 63 8 0.000000362 -0.000000152 0.000003430 64 8 0.000001268 0.000000303 0.000002852 65 6 0.000000419 0.000000722 0.000000335 66 1 0.000000986 -0.000001364 0.000000091 67 1 0.000001899 -0.000000352 -0.000000818 68 1 0.000000561 -0.000000630 -0.000001095 69 6 0.000003435 -0.000001481 -0.000004101 70 6 -0.000001558 -0.000002232 0.000002682 71 6 -0.000002900 -0.000005340 -0.000000365 72 6 -0.000006421 0.000002485 0.000001850 73 6 0.000002000 0.000004468 0.000006587 74 1 -0.000003188 0.000000077 0.000002597 75 1 0.000002038 0.000000069 -0.000001520 76 1 0.000000470 -0.000001653 -0.000000218 77 1 -0.000001467 -0.000001731 -0.000001626 78 1 0.000001003 -0.000002461 0.000001024 79 8 -0.000001661 -0.000005962 -0.000001376 80 8 -0.000000353 0.000000080 0.000000154 81 1 0.000001017 -0.000003585 0.000000087 82 8 0.000000251 0.000002338 -0.000000290 83 1 0.000001776 -0.000002944 0.000001959 84 8 0.000004252 -0.000003866 0.000001404 85 1 0.000001783 -0.000001092 -0.000003869 86 6 0.000000343 -0.000003654 -0.000000343 87 8 -0.000000245 0.000002080 0.000003092 88 8 0.000000897 0.000000140 0.000003409 89 1 -0.000001288 -0.000003978 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040442 RMS 0.000005670 Leave Link 716 at Sat Mar 29 14:38:04 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 0.000024050 RMS 0.000002834 Search for a local minimum. Step number 65 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28336D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -3.67D-08 DEPred=-3.19D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.26D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 -1 1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00094 0.00216 0.00268 0.00312 0.00381 Eigenvalues --- 0.00399 0.00487 0.00552 0.00614 0.00644 Eigenvalues --- 0.00727 0.00775 0.00836 0.00872 0.00983 Eigenvalues --- 0.01106 0.01216 0.01264 0.01281 0.01298 Eigenvalues --- 0.01414 0.01421 0.01470 0.01502 0.01573 Eigenvalues --- 0.01589 0.01596 0.01676 0.01731 0.01866 Eigenvalues --- 0.02011 0.02155 0.02187 0.02225 0.02316 Eigenvalues --- 0.02370 0.02472 0.02848 0.03114 0.03164 Eigenvalues --- 0.03409 0.03490 0.03801 0.03821 0.03883 Eigenvalues --- 0.04264 0.04349 0.04443 0.04483 0.04572 Eigenvalues --- 0.04661 0.04689 0.04776 0.04825 0.04861 Eigenvalues --- 0.04915 0.05018 0.05023 0.05066 0.05154 Eigenvalues --- 0.05195 0.05238 0.05368 0.05436 0.05467 Eigenvalues --- 0.05556 0.05753 0.05790 0.05892 0.05949 Eigenvalues --- 0.06011 0.06044 0.06250 0.06391 0.06491 Eigenvalues --- 0.06554 0.06612 0.06678 0.06790 0.06909 Eigenvalues --- 0.07046 0.07108 0.07157 0.07238 0.07317 Eigenvalues --- 0.07390 0.07504 0.07721 0.07893 0.08206 Eigenvalues --- 0.08604 0.08804 0.08869 0.09370 0.09483 Eigenvalues --- 0.09797 0.09941 0.10081 0.10240 0.10244 Eigenvalues --- 0.10539 0.10692 0.10700 0.10748 0.11336 Eigenvalues --- 0.11564 0.11629 0.12335 0.12681 0.13419 Eigenvalues --- 0.13692 0.15110 0.15687 0.15742 0.15927 Eigenvalues --- 0.15958 0.15986 0.15993 0.16002 0.16004 Eigenvalues --- 0.16010 0.16012 0.16033 0.16042 0.16072 Eigenvalues --- 0.16117 0.16146 0.16187 0.16282 0.16379 Eigenvalues --- 0.16521 0.16636 0.17033 0.17271 0.17336 Eigenvalues --- 0.17649 0.17847 0.18284 0.18472 0.18701 Eigenvalues --- 0.19244 0.19626 0.20139 0.20194 0.20540 Eigenvalues --- 0.20880 0.21157 0.21488 0.21856 0.22861 Eigenvalues --- 0.23361 0.23799 0.24093 0.24408 0.24487 Eigenvalues --- 0.24778 0.24966 0.25009 0.25070 0.25134 Eigenvalues --- 0.25332 0.25386 0.25581 0.26258 0.26722 Eigenvalues --- 0.26970 0.27085 0.27144 0.27543 0.27669 Eigenvalues --- 0.27919 0.28129 0.28368 0.28452 0.28722 Eigenvalues --- 0.28914 0.29472 0.29826 0.29928 0.30371 Eigenvalues --- 0.30465 0.30548 0.30597 0.30625 0.30654 Eigenvalues --- 0.30740 0.30759 0.30822 0.30870 0.30893 Eigenvalues --- 0.30912 0.30987 0.31026 0.31152 0.31176 Eigenvalues --- 0.31275 0.31378 0.31635 0.31671 0.31730 Eigenvalues --- 0.31791 0.31852 0.31908 0.31937 0.31942 Eigenvalues --- 0.31952 0.32143 0.32683 0.33184 0.33527 Eigenvalues --- 0.33581 0.34064 0.34691 0.36513 0.37193 Eigenvalues --- 0.38592 0.38953 0.39606 0.40115 0.40551 Eigenvalues --- 0.40800 0.40904 0.41176 0.41404 0.41669 Eigenvalues --- 0.42418 0.42760 0.42894 0.43051 0.43067 Eigenvalues --- 0.43494 0.43584 0.44029 0.44576 0.44779 Eigenvalues --- 0.46586 0.46750 0.47414 0.49551 0.50928 Eigenvalues --- 0.51741 0.52037 0.52479 0.52781 0.52959 Eigenvalues --- 0.53270 0.53442 0.53468 0.53652 0.53980 Eigenvalues --- 0.54130 0.54203 0.54462 0.54825 0.56242 Eigenvalues --- 0.61568 0.73914 0.87835 0.89782 0.90166 Eigenvalues --- 0.90339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-7.92919647D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.76D-07 SmlDif= 1.00D-05 RMS Error= 0.8311768813D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.14389 0.11123 -0.28698 -0.11003 0.14189 Iteration 1 RMS(Cart)= 0.00036854 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.41D-03 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53415 0.00000 0.00000 0.00000 0.00000 2.53415 R2 2.58261 0.00000 0.00000 0.00000 0.00000 2.58261 R3 2.84830 0.00000 0.00001 0.00000 0.00001 2.84831 R4 2.90579 0.00000 -0.00001 0.00000 -0.00001 2.90578 R5 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R6 2.69056 0.00000 0.00001 0.00000 0.00001 2.69058 R7 2.67803 0.00000 -0.00001 0.00001 0.00000 2.67802 R8 2.89892 0.00000 0.00001 0.00000 0.00001 2.89893 R9 2.07804 0.00000 0.00000 0.00000 0.00000 2.07804 R10 2.66435 0.00000 0.00000 0.00001 0.00001 2.66436 R11 2.83952 0.00000 0.00000 0.00000 0.00000 2.83952 R12 2.07605 0.00000 0.00000 0.00000 0.00001 2.07605 R13 2.71613 -0.00001 -0.00001 -0.00001 -0.00002 2.71611 R14 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R15 2.71222 0.00001 0.00000 0.00001 0.00001 2.71223 R16 1.85013 0.00000 0.00000 0.00000 -0.00001 1.85012 R17 1.83331 0.00000 0.00000 0.00000 0.00000 1.83331 R18 2.54632 0.00000 0.00000 0.00001 0.00001 2.54633 R19 2.28739 0.00000 0.00000 0.00000 0.00000 2.28739 R20 2.72513 0.00000 -0.00001 0.00000 -0.00001 2.72512 R21 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R22 2.06762 0.00000 0.00000 0.00000 0.00000 2.06763 R23 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R24 2.90971 0.00000 0.00002 0.00000 0.00002 2.90973 R25 2.06973 0.00000 -0.00001 0.00000 -0.00001 2.06972 R26 2.70129 -0.00001 0.00001 -0.00001 0.00000 2.70129 R27 2.87834 0.00000 0.00001 0.00000 0.00000 2.87835 R28 2.92315 0.00000 -0.00001 -0.00001 -0.00002 2.92313 R29 2.06503 0.00000 0.00001 0.00000 0.00001 2.06504 R30 2.66723 0.00002 0.00000 0.00003 0.00002 2.66725 R31 2.68582 -0.00002 -0.00002 -0.00002 -0.00005 2.68578 R32 2.89665 0.00000 -0.00001 0.00001 0.00000 2.89665 R33 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 R34 2.68553 0.00001 0.00001 0.00001 0.00002 2.68555 R35 2.95856 0.00000 0.00001 0.00000 0.00001 2.95856 R36 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R37 2.70644 0.00000 -0.00002 0.00001 -0.00002 2.70642 R38 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R39 2.71557 -0.00002 -0.00004 -0.00003 -0.00007 2.71550 R40 1.83462 0.00001 0.00000 0.00001 0.00001 1.83463 R41 1.84194 0.00000 -0.00001 0.00000 0.00000 1.84194 R42 2.52596 0.00000 -0.00002 0.00000 -0.00001 2.52595 R43 2.29290 0.00000 0.00000 0.00000 0.00000 2.29291 R44 2.72257 0.00000 0.00000 0.00000 0.00000 2.72257 R45 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R46 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R47 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R48 2.90167 0.00001 0.00001 0.00002 0.00003 2.90170 R49 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 R50 2.69726 0.00000 0.00002 -0.00001 0.00001 2.69727 R51 2.87570 0.00000 0.00000 -0.00001 -0.00001 2.87569 R52 2.93210 0.00000 0.00003 -0.00004 -0.00001 2.93209 R53 2.06404 0.00000 0.00000 0.00001 0.00000 2.06404 R54 2.69607 0.00000 0.00000 0.00001 0.00001 2.69608 R55 2.66223 -0.00001 0.00000 -0.00001 -0.00001 2.66222 R56 2.89214 0.00000 -0.00001 -0.00001 -0.00002 2.89212 R57 2.07478 0.00000 0.00000 0.00000 0.00001 2.07479 R58 2.67576 -0.00001 -0.00002 0.00000 -0.00002 2.67574 R59 2.95666 0.00000 0.00001 -0.00002 -0.00001 2.95665 R60 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R61 2.68428 0.00000 0.00000 0.00001 0.00001 2.68429 R62 2.06275 0.00000 0.00001 0.00000 0.00001 2.06276 R63 2.70138 0.00000 0.00000 0.00004 0.00004 2.70142 R64 1.83853 0.00000 0.00000 -0.00002 -0.00001 1.83852 R65 1.83850 0.00000 0.00001 0.00000 0.00001 1.83851 R66 2.53873 0.00000 0.00000 0.00000 0.00000 2.53872 R67 2.28963 0.00000 0.00000 0.00000 0.00000 2.28962 R68 2.72632 0.00000 0.00000 0.00000 0.00000 2.72632 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R71 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R72 2.92386 0.00000 0.00000 -0.00002 -0.00002 2.92384 R73 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R74 2.70477 0.00000 0.00000 -0.00001 0.00000 2.70477 R75 2.92033 0.00000 0.00001 -0.00003 -0.00002 2.92031 R76 2.91645 0.00000 -0.00001 0.00000 0.00000 2.91645 R77 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R78 2.75461 0.00000 0.00000 0.00000 0.00000 2.75461 R79 2.59485 0.00000 0.00000 0.00000 0.00001 2.59485 R80 2.90760 0.00000 0.00001 0.00000 0.00000 2.90760 R81 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 R82 2.69107 0.00000 0.00000 0.00000 0.00000 2.69106 R83 2.90244 0.00000 0.00000 0.00000 -0.00001 2.90243 R84 2.07173 0.00000 0.00000 0.00000 0.00001 2.07173 R85 2.67172 -0.00001 0.00000 -0.00002 -0.00002 2.67170 R86 2.07127 0.00000 0.00000 0.00000 0.00000 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-3.08318 0.00000 0.00002 -0.00037 -0.00036 -3.08354 D164 -1.01212 0.00000 0.00003 -0.00033 -0.00030 -1.01242 D165 -2.49278 0.00000 -0.00009 -0.00004 -0.00014 -2.49292 D166 -0.40362 0.00000 -0.00007 -0.00004 -0.00010 -0.40372 D167 1.69695 0.00000 -0.00012 -0.00007 -0.00018 1.69676 D168 1.69555 0.00000 -0.00012 -0.00003 -0.00015 1.69540 D169 -2.49848 0.00000 -0.00009 -0.00003 -0.00012 -2.49859 D170 -0.39791 0.00000 -0.00014 -0.00006 -0.00020 -0.39811 D171 -0.42139 0.00000 -0.00009 -0.00003 -0.00011 -0.42150 D172 1.66778 0.00000 -0.00006 -0.00002 -0.00008 1.66770 D173 -2.51484 0.00000 -0.00011 -0.00005 -0.00016 -2.51500 D174 2.38593 0.00000 0.00001 -0.00004 -0.00003 2.38589 D175 0.27008 0.00000 0.00002 -0.00003 -0.00002 0.27006 D176 -1.83121 0.00000 0.00004 -0.00003 0.00001 -1.83119 D177 2.72157 0.00000 -0.00001 0.00007 0.00005 2.72162 D178 -1.48442 0.00000 0.00000 0.00004 0.00004 -1.48438 D179 0.64144 0.00000 0.00000 0.00009 0.00008 0.64152 D180 3.10058 0.00000 0.00000 0.00002 0.00002 3.10059 D181 0.01503 0.00000 0.00002 -0.00002 0.00000 0.01504 D182 -1.06543 0.00000 -0.00001 -0.00001 -0.00002 -1.06545 D183 1.04153 0.00000 -0.00001 -0.00001 -0.00002 1.04151 D184 3.12778 0.00000 -0.00001 -0.00001 -0.00002 3.12776 D185 -2.59528 0.00000 -0.00003 -0.00022 -0.00025 -2.59552 D186 1.56782 0.00000 -0.00003 -0.00025 -0.00028 1.56755 D187 -0.51763 0.00000 -0.00003 -0.00025 -0.00027 -0.51791 D188 1.66748 0.00000 -0.00003 -0.00022 -0.00026 1.66723 D189 -0.45260 0.00000 -0.00004 -0.00025 -0.00029 -0.45289 D190 -2.53806 0.00000 -0.00004 -0.00025 -0.00028 -2.53834 D191 -0.53977 0.00000 -0.00003 -0.00025 -0.00028 -0.54005 D192 -2.65985 0.00000 -0.00003 -0.00028 -0.00031 -2.66016 D193 1.53787 0.00000 -0.00003 -0.00028 -0.00031 1.53757 D194 -0.66304 0.00000 0.00005 0.00024 0.00029 -0.66275 D195 -2.71327 0.00000 0.00005 0.00027 0.00032 -2.71295 D196 1.57052 0.00000 0.00004 0.00024 0.00028 1.57080 D197 2.44470 0.00000 -0.00007 -0.00023 -0.00030 2.44440 D198 -0.72491 0.00000 -0.00009 -0.00017 -0.00026 -0.72517 D199 -1.77127 0.00000 -0.00007 -0.00029 -0.00036 -1.77164 D200 1.34230 0.00000 -0.00009 -0.00023 -0.00032 1.34198 D201 0.20861 0.00000 -0.00007 -0.00025 -0.00032 0.20830 D202 -2.96100 0.00000 -0.00008 -0.00019 -0.00028 -2.96127 D203 1.60847 0.00000 -0.00002 -0.00004 -0.00006 1.60840 D204 -0.48892 0.00000 -0.00001 -0.00006 -0.00007 -0.48898 D205 -2.56229 0.00000 -0.00001 -0.00005 -0.00006 -2.56235 D206 -0.45701 0.00000 -0.00003 -0.00006 -0.00009 -0.45709 D207 -2.55439 0.00000 -0.00001 -0.00008 -0.00009 -2.55448 D208 1.65542 0.00000 -0.00001 -0.00007 -0.00008 1.65534 D209 -2.56058 0.00000 -0.00002 -0.00005 -0.00007 -2.56066 D210 1.62522 0.00000 -0.00001 -0.00006 -0.00008 1.62514 D211 -0.44816 0.00000 -0.00001 -0.00005 -0.00007 -0.44823 D212 1.16417 0.00000 -0.00002 -0.00008 -0.00010 1.16407 D213 -0.92542 0.00000 -0.00003 -0.00008 -0.00011 -0.92553 D214 -2.96307 0.00000 -0.00001 -0.00009 -0.00011 -2.96318 D215 0.58211 0.00000 0.00006 0.00004 0.00010 0.58221 D216 2.71578 0.00000 0.00006 0.00003 0.00009 2.71587 D217 -1.53238 0.00000 0.00005 0.00004 0.00009 -1.53229 D218 -0.61519 0.00000 0.00003 0.00004 0.00007 -0.61512 D219 1.41122 0.00000 0.00002 0.00000 0.00002 1.41124 D220 -2.86508 0.00000 0.00002 -0.00001 0.00002 -2.86506 D221 1.47529 0.00000 0.00002 0.00004 0.00006 1.47535 D222 -2.78148 0.00000 0.00001 0.00000 0.00001 -2.78147 D223 -0.77459 0.00000 0.00001 -0.00001 0.00001 -0.77459 D224 -2.69693 0.00000 0.00002 0.00004 0.00006 -2.69687 D225 -0.67051 0.00000 0.00001 0.00000 0.00001 -0.67050 D226 1.33638 0.00000 0.00001 0.00000 0.00001 1.33638 D227 -2.93304 0.00000 0.00006 0.00014 0.00020 -2.93284 D228 -0.80909 0.00000 0.00007 0.00013 0.00020 -0.80889 D229 1.29345 0.00000 0.00006 0.00015 0.00021 1.29366 D230 -0.99471 0.00000 -0.00001 0.00011 0.00010 -0.99461 D231 1.09190 0.00000 0.00000 0.00012 0.00011 1.09201 D232 -3.11235 0.00000 -0.00001 0.00009 0.00008 -3.11227 D233 -3.01969 0.00000 -0.00001 0.00014 0.00013 -3.01956 D234 -0.93309 0.00000 0.00000 0.00014 0.00015 -0.93294 D235 1.14584 0.00000 -0.00001 0.00012 0.00012 1.14596 D236 1.22078 0.00000 0.00000 0.00014 0.00014 1.22092 D237 -2.97581 0.00000 0.00001 0.00014 0.00015 -2.97565 D238 -0.89687 0.00000 0.00000 0.00012 0.00012 -0.89675 D239 1.11258 0.00000 -0.00006 0.00005 -0.00001 1.11257 D240 -1.09700 0.00000 -0.00007 0.00004 -0.00003 -1.09703 D241 3.13131 0.00000 -0.00006 0.00005 -0.00001 3.13130 D242 -0.00670 0.00000 0.00007 0.00012 0.00018 -0.00651 D243 -3.12048 0.00000 0.00008 0.00006 0.00015 -3.12034 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002407 0.001800 NO RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-1.708436D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:38:04 2014, MaxMem= 1048576000 cpu: 4.9 (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 -7.563462 -0.164043 0.897266 2 6 0 -5.984692 0.051996 -0.864358 3 6 0 -6.663843 1.378770 -1.242324 4 6 0 -8.179580 1.205555 -1.081551 5 6 0 -8.492844 0.528551 0.222816 6 1 0 -6.455734 1.558968 -2.306960 7 1 0 -8.628407 2.208174 -1.096783 8 1 0 -9.478509 0.620059 0.665960 9 1 0 -6.359050 -0.728960 -1.537613 10 8 0 -6.274143 -0.331195 0.476002 11 8 0 -4.578371 0.062067 -1.038918 12 8 0 -6.258513 2.458397 -0.431162 13 1 0 -5.377396 2.741185 -0.750824 14 8 0 -8.617793 0.442463 -2.217993 15 1 0 -9.497303 0.087167 -2.014502 16 6 0 -7.872737 -0.791471 2.232377 17 8 0 -7.211619 -1.902298 2.612681 18 8 0 -8.695656 -0.297407 2.969846 19 6 0 -6.590459 -2.810412 1.680445 20 1 0 -6.616445 -3.782328 2.177278 21 1 0 -7.157472 -2.869489 0.746556 22 1 0 -5.560966 -2.524179 1.466659 23 6 0 -2.438277 -0.546426 -0.177501 24 6 0 -0.946335 1.261063 -0.557150 25 6 0 -1.821437 2.006481 0.477891 26 6 0 -3.302433 1.818512 0.130146 27 6 0 -3.697601 0.304875 0.067984 28 1 0 -1.926964 -0.683089 0.781382 29 1 0 -1.580021 3.076465 0.423138 30 1 0 -3.905608 2.317525 0.892638 31 1 0 -4.168543 -0.001992 0.998633 32 1 0 -0.717441 1.902529 -1.411717 33 8 0 -1.580485 0.124563 -1.103421 34 8 0 0.263104 0.923016 0.108388 35 8 0 -1.643562 1.513562 1.798878 36 1 0 -0.691717 1.553159 1.985853 37 8 0 -3.561743 2.473339 -1.116886 38 1 0 -3.656301 1.766769 -1.781628 39 6 0 -2.797115 -1.944544 -0.663820 40 8 0 -2.162596 -2.300768 -1.785063 41 8 0 -3.560926 -2.657769 -0.047273 42 6 0 -2.450836 -3.631239 -2.256696 43 1 0 -1.853489 -3.752525 -3.159942 44 1 0 -2.169860 -4.370988 -1.503187 45 1 0 -3.515774 -3.731769 -2.480112 46 6 0 2.627320 0.955941 -0.424097 47 6 0 3.634943 -0.958892 0.548179 48 6 0 2.747725 -1.747545 -0.450979 49 6 0 1.311543 -1.220981 -0.402385 50 6 0 1.265620 0.310530 -0.719097 51 1 0 3.281848 0.748424 -1.281615 52 1 0 2.745964 -2.796481 -0.126667 53 1 0 0.707845 -1.749201 -1.149368 54 1 0 1.016827 0.467028 -1.770346 55 1 0 3.599594 -1.416475 1.539323 56 8 0 3.190508 0.381000 0.754694 57 8 0 4.949494 -0.963331 0.041609 58 8 0 3.206501 -1.633868 -1.785705 59 1 0 4.098247 -2.022478 -1.803284 60 8 0 0.821035 -1.494919 0.902253 61 1 0 0.348151 -0.692364 1.182996 62 6 0 2.531411 2.470284 -0.308794 63 8 0 3.349421 2.974430 0.630097 64 8 0 1.830958 3.138809 -1.037118 65 6 0 3.339842 4.412309 0.747632 66 1 0 3.661978 4.871948 -0.189676 67 1 0 2.335905 4.765227 0.994520 68 1 0 4.037926 4.640554 1.552457 69 6 0 7.257110 -1.656415 0.277317 70 6 0 7.523388 0.537976 -0.707562 71 6 0 6.796954 1.269443 0.440948 72 6 0 6.404429 0.297726 1.567489 73 6 0 6.014490 -1.070652 0.989144 74 1 0 7.821885 -2.240457 1.013240 75 1 0 5.889198 1.737392 0.036374 76 1 0 7.300185 0.142966 2.180330 77 1 0 5.708511 -1.744319 1.797791 78 1 0 6.801656 0.221667 -1.469403 79 8 0 8.172601 -0.656628 -0.181957 80 8 0 8.479727 1.310377 -1.319378 81 1 0 8.858167 1.884585 -0.627071 82 8 0 7.680881 2.270749 0.934887 83 1 0 7.305268 2.595772 1.769160 84 8 0 5.443908 0.874123 2.430047 85 1 0 4.628896 1.035972 1.911445 86 6 0 6.897580 -2.621737 -0.874652 87 8 0 7.687261 -2.484043 -1.949262 88 8 0 6.012877 -3.443228 -0.808794 89 1 0 8.327164 -1.768021 -1.737391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1353907 0.0220739 0.0207913 Leave Link 202 at Sat Mar 29 14:38:04 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 7739.5340001518 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 14:38:04 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:38:10 2014, MaxMem= 1048576000 cpu: 42.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:38:10 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000021 -0.000042 0.000024 Rot= 1.000000 0.000013 0.000001 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 14:38:14 2014, MaxMem= 1048576000 cpu: 30.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96975357319 DIIS: error= 1.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96975357319 IErMin= 1 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-07 BMatP= 4.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.14D-04 OVMax= 1.81D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 E= -2856.96975446251 Delta-E= -0.000000889328 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96975446251 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 4.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-01 0.105D+01 Coeff: -0.529D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=1.94D-05 DE=-8.89D-07 OVMax= 2.37D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 1.00D+00 1.06D+00 E= -2856.96975446377 Delta-E= -0.000000001259 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96975446377 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.621D+00 0.424D+00 Coeff: -0.455D-01 0.621D+00 0.424D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.62D-05 DE=-1.26D-09 OVMax= 2.29D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.30D-08 CP: 1.00D+00 1.08D+00 4.60D-01 E= -2856.96975447559 Delta-E= -0.000000011818 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975447559 IErMin= 4 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.199D+00 0.242D+00 0.576D+00 Coeff: -0.168D-01 0.199D+00 0.242D+00 0.576D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=6.54D-06 DE=-1.18D-08 OVMax= 9.24D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 1.08D+00 5.11D-01 6.74D-01 E= -2856.96975447644 Delta-E= -0.000000000853 Rises=F Damp=F DIIS: error= 5.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975447644 IErMin= 5 ErrMin= 5.99D-07 ErrMax= 5.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-02 0.712D-01 0.117D+00 0.371D+00 0.447D+00 Coeff: -0.652D-02 0.712D-01 0.117D+00 0.371D+00 0.447D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=2.21D-06 DE=-8.53D-10 OVMax= 3.26D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.08D+00 5.25D-01 7.37D-01 6.05D-01 E= -2856.96975447640 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 9.94D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2856.96975447644 IErMin= 6 ErrMin= 9.94D-08 ErrMax= 9.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03 0.104D-03 0.173D-01 0.881D-01 0.214D+00 0.681D+00 Coeff: -0.361D-03 0.104D-03 0.173D-01 0.881D-01 0.214D+00 0.681D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=4.55D-07 DE= 4.55D-11 OVMax= 5.95D-07 SCF Done: E(RB3LYP) = -2856.96975448 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0086 KE= 2.832477706101D+03 PE=-2.217122227860D+04 EE= 8.742240817872D+03 Leave Link 502 at Sat Mar 29 14:41:51 2014, MaxMem= 1048576000 cpu: 1726.8 (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 14:41:51 2014, MaxMem= 1048576000 cpu: 6.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 14:41:51 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:43:45 2014, MaxMem= 1048576000 cpu: 908.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.61319338D+00 6.48643491D-01-5.88232229D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003094 -0.000000733 -0.000002325 2 6 -0.000002994 0.000000370 0.000001714 3 6 0.000000147 -0.000002640 -0.000005051 4 6 0.000001346 0.000001653 -0.000004729 5 6 -0.000003267 0.000002716 0.000001859 6 1 0.000000953 0.000001193 0.000001701 7 1 0.000002109 0.000001615 -0.000001671 8 1 0.000000941 0.000002397 -0.000000730 9 1 0.000000697 0.000001536 0.000000811 10 8 -0.000000740 0.000002668 -0.000002286 11 8 -0.000003685 0.000000121 -0.000002935 12 8 0.000003327 0.000004045 0.000002412 13 1 -0.000000740 -0.000000184 -0.000002157 14 8 -0.000002843 0.000006993 0.000001130 15 1 0.000002365 -0.000002477 0.000000593 16 6 0.000003962 0.000001015 0.000004752 17 8 -0.000008104 0.000005035 -0.000002852 18 8 -0.000000636 0.000002902 -0.000001015 19 6 0.000002360 -0.000001338 -0.000002629 20 1 -0.000000697 0.000002621 0.000000161 21 1 0.000000751 0.000001466 0.000002075 22 1 -0.000002954 0.000001980 -0.000000232 23 6 0.000001847 0.000007082 -0.000008810 24 6 0.000028644 0.000012998 0.000017611 25 6 -0.000003417 -0.000001179 -0.000001591 26 6 -0.000000664 0.000002975 0.000001160 27 6 0.000008410 -0.000004887 0.000005131 28 1 0.000000010 0.000000771 0.000002644 29 1 0.000000667 -0.000000190 0.000000688 30 1 0.000001583 0.000000287 -0.000001432 31 1 -0.000001090 0.000001958 -0.000001265 32 1 -0.000001858 -0.000002828 -0.000001866 33 8 -0.000014950 -0.000014052 -0.000005322 34 8 -0.000008847 0.000001407 -0.000009802 35 8 -0.000000096 0.000002139 -0.000002099 36 1 0.000002437 -0.000000847 0.000001924 37 8 0.000002045 0.000004275 -0.000001254 38 1 -0.000002233 -0.000000035 -0.000001115 39 6 -0.000011564 0.000000247 0.000004179 40 8 0.000004434 -0.000000229 -0.000003928 41 8 0.000004239 0.000001418 -0.000000562 42 6 0.000000029 0.000000900 0.000002214 43 1 -0.000001130 -0.000000262 0.000001035 44 1 -0.000001306 0.000000299 -0.000000308 45 1 -0.000000101 0.000000441 0.000000172 46 6 0.000008604 -0.000002002 0.000002762 47 6 0.000004880 -0.000002047 -0.000005223 48 6 0.000003951 0.000003366 0.000007741 49 6 -0.000003817 -0.000001285 -0.000000404 50 6 -0.000006105 0.000002205 0.000001913 51 1 -0.000001034 0.000000871 0.000001195 52 1 -0.000001141 -0.000000668 -0.000000147 53 1 0.000002818 -0.000001937 0.000000702 54 1 -0.000000024 -0.000001576 0.000000585 55 1 -0.000000364 -0.000000829 0.000000083 56 8 -0.000008070 0.000001745 -0.000002018 57 8 -0.000005907 -0.000010549 -0.000000990 58 8 -0.000002180 -0.000003827 -0.000002577 59 1 -0.000002595 0.000003261 0.000001791 60 8 -0.000003033 0.000006214 -0.000001485 61 1 0.000003758 -0.000005942 0.000001259 62 6 0.000001266 -0.000000928 -0.000007779 63 8 0.000000348 -0.000000448 0.000003108 64 8 -0.000001373 -0.000001329 0.000002200 65 6 0.000001286 0.000000710 0.000000058 66 1 0.000000689 -0.000001366 -0.000000002 67 1 0.000001917 -0.000000442 -0.000000697 68 1 0.000000285 -0.000000939 -0.000000981 69 6 0.000003073 -0.000001283 -0.000004337 70 6 0.000003409 -0.000002835 -0.000000216 71 6 -0.000001626 -0.000006475 0.000000833 72 6 -0.000003677 0.000001945 0.000002612 73 6 0.000003922 0.000000408 0.000005712 74 1 -0.000001865 -0.000000708 0.000002056 75 1 0.000002120 -0.000000501 -0.000000699 76 1 0.000000291 -0.000001345 -0.000001665 77 1 -0.000001591 -0.000000833 -0.000001636 78 1 0.000001609 -0.000001640 0.000000876 79 8 -0.000004229 -0.000003415 0.000000203 80 8 -0.000001733 -0.000000318 -0.000001167 81 1 0.000000495 -0.000003440 0.000001008 82 8 0.000000485 0.000001979 0.000000056 83 1 0.000001748 -0.000001978 0.000000840 84 8 0.000004347 -0.000002359 0.000000619 85 1 -0.000001949 -0.000000775 0.000000683 86 6 -0.000006804 -0.000005761 0.000005467 87 8 0.000004648 0.000001292 0.000000189 88 8 0.000003161 0.000003501 0.000001720 89 1 -0.000002476 -0.000003360 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028644 RMS 0.000003968 Leave Link 716 at Sat Mar 29 14:43:45 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016269 RMS 0.000001897 Search for a local minimum. Step number 66 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18971D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= -2.13D-08 DEPred=-1.71D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.44D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 1 -1 1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 0 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00097 0.00214 0.00246 0.00316 0.00373 Eigenvalues --- 0.00403 0.00486 0.00552 0.00584 0.00644 Eigenvalues --- 0.00726 0.00766 0.00845 0.00874 0.00983 Eigenvalues --- 0.01106 0.01202 0.01263 0.01277 0.01296 Eigenvalues --- 0.01406 0.01426 0.01467 0.01512 0.01566 Eigenvalues --- 0.01592 0.01600 0.01661 0.01733 0.01866 Eigenvalues --- 0.01988 0.02133 0.02166 0.02232 0.02319 Eigenvalues --- 0.02364 0.02471 0.02854 0.03138 0.03178 Eigenvalues --- 0.03409 0.03523 0.03796 0.03830 0.03857 Eigenvalues --- 0.04249 0.04343 0.04376 0.04483 0.04573 Eigenvalues --- 0.04661 0.04689 0.04774 0.04831 0.04873 Eigenvalues --- 0.04922 0.05016 0.05030 0.05057 0.05114 Eigenvalues --- 0.05198 0.05232 0.05356 0.05449 0.05485 Eigenvalues --- 0.05569 0.05752 0.05793 0.05896 0.05959 Eigenvalues --- 0.06014 0.06054 0.06269 0.06398 0.06498 Eigenvalues --- 0.06574 0.06613 0.06709 0.06789 0.06914 Eigenvalues --- 0.07066 0.07127 0.07156 0.07251 0.07384 Eigenvalues --- 0.07390 0.07528 0.07731 0.07965 0.08224 Eigenvalues --- 0.08584 0.08785 0.08857 0.09388 0.09449 Eigenvalues --- 0.09799 0.09968 0.10101 0.10240 0.10244 Eigenvalues --- 0.10543 0.10692 0.10700 0.10755 0.11359 Eigenvalues --- 0.11580 0.11617 0.12363 0.12586 0.13384 Eigenvalues --- 0.13685 0.15159 0.15697 0.15755 0.15951 Eigenvalues --- 0.15968 0.15984 0.15997 0.16001 0.16004 Eigenvalues --- 0.16006 0.16027 0.16040 0.16054 0.16092 Eigenvalues --- 0.16113 0.16184 0.16193 0.16325 0.16396 Eigenvalues --- 0.16580 0.16652 0.17141 0.17276 0.17367 Eigenvalues --- 0.17673 0.17851 0.18195 0.18509 0.18813 Eigenvalues --- 0.19241 0.19637 0.20132 0.20176 0.20556 Eigenvalues --- 0.21068 0.21133 0.21486 0.21858 0.23106 Eigenvalues --- 0.23451 0.23846 0.24244 0.24390 0.24499 Eigenvalues --- 0.24768 0.24982 0.25048 0.25069 0.25141 Eigenvalues --- 0.25339 0.25422 0.25525 0.26296 0.26567 Eigenvalues --- 0.26925 0.27108 0.27169 0.27515 0.27685 Eigenvalues --- 0.28001 0.28184 0.28360 0.28448 0.28748 Eigenvalues --- 0.28964 0.29461 0.29800 0.30100 0.30370 Eigenvalues --- 0.30463 0.30480 0.30594 0.30597 0.30636 Eigenvalues --- 0.30672 0.30757 0.30818 0.30864 0.30900 Eigenvalues --- 0.30931 0.30976 0.31046 0.31160 0.31173 Eigenvalues --- 0.31293 0.31399 0.31638 0.31669 0.31736 Eigenvalues --- 0.31791 0.31876 0.31935 0.31939 0.31948 Eigenvalues --- 0.31983 0.32306 0.32419 0.33020 0.33446 Eigenvalues --- 0.33553 0.33998 0.34772 0.36512 0.37183 Eigenvalues --- 0.38542 0.38959 0.39762 0.39997 0.40574 Eigenvalues --- 0.40765 0.40885 0.41044 0.41285 0.41562 Eigenvalues --- 0.41909 0.42561 0.42871 0.43008 0.43326 Eigenvalues --- 0.43557 0.43765 0.44074 0.44654 0.44763 Eigenvalues --- 0.46572 0.46709 0.47429 0.49380 0.51302 Eigenvalues --- 0.51721 0.51877 0.52234 0.52807 0.53097 Eigenvalues --- 0.53394 0.53442 0.53524 0.53686 0.53980 Eigenvalues --- 0.54138 0.54445 0.54749 0.55297 0.55791 Eigenvalues --- 0.61519 0.73473 0.87826 0.89832 0.90184 Eigenvalues --- 0.90347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-3.90413432D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.42D-07 SmlDif= 1.00D-05 RMS Error= 0.6531126562D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.33994 -0.13598 -0.26335 -0.04711 0.10650 Iteration 1 RMS(Cart)= 0.00034469 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.63D-03 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53415 0.00000 0.00000 0.00000 0.00000 2.53415 R2 2.58261 0.00000 0.00000 0.00000 0.00000 2.58260 R3 2.84831 0.00000 0.00001 0.00000 0.00001 2.84832 R4 2.90578 0.00000 -0.00001 0.00000 -0.00001 2.90577 R5 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R6 2.69058 0.00000 0.00000 0.00000 0.00000 2.69058 R7 2.67802 0.00000 0.00000 0.00000 0.00000 2.67802 R8 2.89893 0.00000 0.00000 0.00000 0.00000 2.89894 R9 2.07804 0.00000 0.00000 0.00000 -0.00001 2.07803 R10 2.66436 0.00000 0.00001 0.00000 0.00001 2.66437 R11 2.83952 0.00000 0.00000 0.00000 0.00001 2.83953 R12 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 R13 2.71611 0.00000 -0.00002 0.00000 -0.00002 2.71609 R14 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R15 2.71223 0.00001 0.00001 0.00001 0.00002 2.71225 R16 1.85012 0.00000 0.00000 0.00000 -0.00001 1.85011 R17 1.83331 0.00000 0.00000 0.00000 0.00000 1.83331 R18 2.54633 0.00000 0.00000 -0.00001 -0.00001 2.54632 R19 2.28739 0.00000 0.00000 0.00000 0.00000 2.28739 R20 2.72512 0.00000 -0.00001 0.00000 0.00000 2.72512 R21 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R22 2.06763 0.00000 0.00000 0.00000 0.00000 2.06762 R23 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R24 2.90973 0.00000 0.00000 -0.00001 0.00000 2.90973 R25 2.06972 0.00000 0.00000 0.00001 0.00000 2.06973 R26 2.70129 -0.00001 -0.00001 -0.00001 -0.00002 2.70127 R27 2.87835 0.00000 0.00001 0.00000 0.00001 2.87835 R28 2.92313 0.00000 -0.00001 -0.00001 -0.00002 2.92312 R29 2.06504 0.00000 0.00000 0.00000 0.00000 2.06505 R30 2.66725 0.00002 0.00003 0.00001 0.00004 2.66729 R31 2.68578 -0.00001 -0.00005 -0.00001 -0.00006 2.68572 R32 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R33 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 R34 2.68555 0.00000 0.00002 0.00000 0.00001 2.68556 R35 2.95856 0.00000 0.00001 0.00000 0.00002 2.95858 R36 2.06511 0.00000 0.00000 0.00000 0.00000 2.06510 R37 2.70642 0.00000 -0.00001 0.00000 -0.00001 2.70641 R38 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R39 2.71550 0.00000 -0.00005 -0.00001 -0.00006 2.71544 R40 1.83463 0.00000 0.00000 0.00000 0.00001 1.83463 R41 1.84194 0.00000 0.00000 0.00000 0.00000 1.84194 R42 2.52595 0.00000 -0.00001 0.00001 0.00000 2.52595 R43 2.29291 0.00000 0.00000 0.00000 0.00000 2.29290 R44 2.72257 0.00000 0.00000 0.00000 0.00000 2.72256 R45 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R46 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R47 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R48 2.90170 0.00000 0.00001 0.00001 0.00003 2.90173 R49 2.07596 0.00000 0.00000 -0.00001 -0.00001 2.07595 R50 2.69727 0.00000 0.00001 -0.00001 0.00000 2.69728 R51 2.87569 0.00000 -0.00001 0.00001 0.00000 2.87569 R52 2.93209 0.00000 0.00002 -0.00003 -0.00002 2.93207 R53 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R54 2.69608 0.00000 0.00000 0.00001 0.00001 2.69609 R55 2.66222 0.00000 -0.00001 0.00000 -0.00001 2.66221 R56 2.89212 0.00000 -0.00001 0.00000 -0.00002 2.89210 R57 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R58 2.67574 0.00000 -0.00002 0.00002 0.00000 2.67574 R59 2.95665 0.00000 0.00000 0.00000 0.00000 2.95665 R60 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R61 2.68429 0.00000 0.00001 -0.00001 0.00001 2.68430 R62 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R63 2.70142 0.00001 0.00001 0.00003 0.00004 2.70146 R64 1.83852 0.00000 0.00000 -0.00001 -0.00002 1.83850 R65 1.83851 -0.00001 0.00000 -0.00001 -0.00001 1.83850 R66 2.53872 0.00000 0.00000 0.00000 0.00000 2.53873 R67 2.28962 0.00000 0.00000 0.00000 0.00000 2.28962 R68 2.72632 0.00000 0.00000 0.00000 0.00000 2.72632 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06439 0.00000 0.00000 0.00000 0.00000 2.06438 R71 2.05899 0.00000 0.00000 0.00000 0.00000 2.05898 R72 2.92384 0.00000 0.00000 -0.00001 -0.00002 2.92382 R73 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R74 2.70477 0.00000 0.00000 0.00000 0.00000 2.70477 R75 2.92031 0.00000 0.00000 -0.00002 -0.00003 2.92028 R76 2.91645 0.00000 -0.00001 0.00001 0.00000 2.91645 R77 2.07126 0.00000 0.00000 0.00000 -0.00001 2.07125 R78 2.75461 0.00000 0.00001 -0.00001 0.00000 2.75460 R79 2.59485 0.00000 0.00000 0.00000 0.00000 2.59485 R80 2.90760 0.00000 0.00000 0.00000 0.00000 2.90760 R81 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 R82 2.69106 0.00000 0.00000 0.00000 0.00001 2.69107 R83 2.90243 0.00000 0.00000 0.00000 0.00000 2.90243 R84 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R85 2.67170 0.00000 -0.00001 -0.00001 -0.00001 2.67169 R86 2.07127 0.00000 0.00000 0.00000 -0.00001 2.07126 R87 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-0.00037 -3.08391 D164 -1.01242 0.00000 -0.00006 -0.00028 -0.00034 -1.01276 D165 -2.49292 0.00000 -0.00012 0.00005 -0.00007 -2.49299 D166 -0.40372 0.00000 -0.00010 0.00006 -0.00005 -0.40377 D167 1.69676 0.00000 -0.00015 0.00006 -0.00009 1.69667 D168 1.69540 0.00000 -0.00012 0.00006 -0.00007 1.69533 D169 -2.49859 0.00000 -0.00010 0.00006 -0.00004 -2.49863 D170 -0.39811 0.00000 -0.00015 0.00006 -0.00009 -0.39819 D171 -0.42150 0.00000 -0.00011 0.00005 -0.00006 -0.42156 D172 1.66770 0.00000 -0.00009 0.00005 -0.00003 1.66766 D173 -2.51500 0.00000 -0.00014 0.00005 -0.00008 -2.51508 D174 2.38589 0.00000 0.00004 -0.00006 -0.00001 2.38588 D175 0.27006 0.00000 0.00005 -0.00005 0.00000 0.27006 D176 -1.83119 0.00000 0.00006 -0.00007 -0.00001 -1.83120 D177 2.72162 0.00000 0.00002 0.00007 0.00009 2.72171 D178 -1.48438 0.00000 0.00002 0.00004 0.00006 -1.48432 D179 0.64152 0.00000 0.00003 0.00008 0.00011 0.64163 D180 3.10059 0.00000 0.00000 0.00000 0.00000 3.10060 D181 0.01504 0.00000 0.00000 -0.00002 -0.00002 0.01501 D182 -1.06545 0.00000 0.00000 -0.00001 -0.00002 -1.06547 D183 1.04151 0.00000 0.00000 -0.00001 -0.00002 1.04149 D184 3.12776 0.00000 0.00000 -0.00001 -0.00001 3.12775 D185 -2.59552 0.00000 -0.00003 -0.00019 -0.00022 -2.59574 D186 1.56755 0.00000 -0.00005 -0.00020 -0.00026 1.56729 D187 -0.51791 0.00000 -0.00005 -0.00021 -0.00025 -0.51816 D188 1.66723 0.00000 -0.00004 -0.00018 -0.00022 1.66700 D189 -0.45289 0.00000 -0.00006 -0.00020 -0.00026 -0.45315 D190 -2.53834 0.00000 -0.00005 -0.00020 -0.00025 -2.53860 D191 -0.54005 0.00000 -0.00004 -0.00022 -0.00025 -0.54030 D192 -2.66016 0.00000 -0.00006 -0.00023 -0.00029 -2.66045 D193 1.53757 0.00000 -0.00005 -0.00023 -0.00028 1.53728 D194 -0.66275 0.00000 0.00007 0.00018 0.00025 -0.66249 D195 -2.71295 0.00000 0.00007 0.00021 0.00029 -2.71266 D196 1.57080 0.00000 0.00006 0.00019 0.00025 1.57106 D197 2.44440 0.00000 -0.00008 -0.00011 -0.00019 2.44421 D198 -0.72517 0.00000 -0.00008 -0.00011 -0.00019 -0.72536 D199 -1.77164 0.00000 -0.00010 -0.00016 -0.00026 -1.77189 D200 1.34198 0.00000 -0.00009 -0.00016 -0.00025 1.34173 D201 0.20830 0.00000 -0.00008 -0.00013 -0.00022 0.20808 D202 -2.96127 0.00000 -0.00007 -0.00014 -0.00021 -2.96148 D203 1.60840 0.00000 -0.00004 0.00002 -0.00002 1.60839 D204 -0.48898 0.00000 -0.00004 0.00001 -0.00003 -0.48902 D205 -2.56235 0.00000 -0.00004 0.00003 -0.00001 -2.56236 D206 -0.45709 0.00000 -0.00004 0.00001 -0.00003 -0.45713 D207 -2.55448 0.00000 -0.00005 0.00000 -0.00005 -2.55453 D208 1.65534 0.00000 -0.00004 0.00002 -0.00003 1.65531 D209 -2.56066 0.00000 -0.00004 0.00001 -0.00003 -2.56069 D210 1.62514 0.00000 -0.00004 0.00000 -0.00004 1.62509 D211 -0.44823 0.00000 -0.00004 0.00002 -0.00002 -0.44825 D212 1.16407 0.00000 -0.00001 -0.00009 -0.00010 1.16397 D213 -0.92553 0.00000 -0.00002 -0.00009 -0.00011 -0.92564 D214 -2.96318 0.00000 -0.00001 -0.00009 -0.00010 -2.96328 D215 0.58221 0.00000 0.00004 0.00006 0.00011 0.58231 D216 2.71587 0.00000 0.00004 0.00006 0.00010 2.71597 D217 -1.53229 0.00000 0.00004 0.00006 0.00010 -1.53219 D218 -0.61512 0.00000 0.00004 -0.00003 0.00001 -0.61512 D219 1.41124 0.00000 0.00002 -0.00010 -0.00008 1.41116 D220 -2.86506 0.00000 0.00002 -0.00011 -0.00009 -2.86516 D221 1.47535 0.00000 0.00004 -0.00003 0.00000 1.47536 D222 -2.78147 0.00000 0.00002 -0.00010 -0.00008 -2.78155 D223 -0.77459 0.00000 0.00002 -0.00012 -0.00010 -0.77468 D224 -2.69687 0.00000 0.00004 -0.00004 0.00000 -2.69687 D225 -0.67050 0.00000 0.00002 -0.00011 -0.00009 -0.67059 D226 1.33638 0.00000 0.00002 -0.00012 -0.00010 1.33628 D227 -2.93284 0.00000 0.00010 0.00013 0.00023 -2.93261 D228 -0.80889 0.00000 0.00010 0.00014 0.00023 -0.80866 D229 1.29366 0.00000 0.00011 0.00014 0.00025 1.29391 D230 -0.99461 0.00000 0.00000 0.00012 0.00013 -0.99448 D231 1.09201 0.00000 0.00001 0.00012 0.00014 1.09215 D232 -3.11227 0.00000 0.00000 0.00011 0.00011 -3.11216 D233 -3.01956 0.00000 0.00002 0.00018 0.00020 -3.01936 D234 -0.93294 0.00000 0.00003 0.00018 0.00021 -0.93273 D235 1.14596 0.00000 0.00001 0.00017 0.00018 1.14614 D236 1.22092 0.00000 0.00002 0.00019 0.00022 1.22113 D237 -2.97565 0.00000 0.00003 0.00019 0.00023 -2.97542 D238 -0.89675 0.00000 0.00002 0.00018 0.00020 -0.89655 D239 1.11257 0.00000 -0.00004 0.00006 0.00002 1.11260 D240 -1.09703 0.00000 -0.00006 0.00002 -0.00004 -1.09707 D241 3.13130 0.00000 -0.00005 0.00005 0.00000 3.13130 D242 -0.00651 0.00000 0.00006 0.00006 0.00012 -0.00640 D243 -3.12034 0.00000 0.00005 0.00006 0.00011 -3.12023 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002633 0.001800 NO RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.061717D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:43:46 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.563431 -0.164081 0.897229 2 6 0 -5.984647 0.052023 -0.864367 3 6 0 -6.663747 1.378845 -1.242234 4 6 0 -8.179494 1.205649 -1.081517 5 6 0 -8.492790 0.528572 0.222807 6 1 0 -6.455600 1.559136 -2.306842 7 1 0 -8.628293 2.208282 -1.096672 8 1 0 -9.478449 0.620104 0.665957 9 1 0 -6.359034 -0.728864 -1.537683 10 8 0 -6.274114 -0.331251 0.475966 11 8 0 -4.578326 0.062026 -1.038921 12 8 0 -6.258388 2.458382 -0.430960 13 1 0 -5.377328 2.741239 -0.750709 14 8 0 -8.617700 0.442665 -2.218021 15 1 0 -9.497120 0.087168 -2.014489 16 6 0 -7.872734 -0.791537 2.232326 17 8 0 -7.211819 -1.902513 2.612531 18 8 0 -8.695540 -0.297379 2.969855 19 6 0 -6.590579 -2.810533 1.680261 20 1 0 -6.616518 -3.782474 2.177045 21 1 0 -7.157574 -2.869601 0.746362 22 1 0 -5.561099 -2.524229 1.466517 23 6 0 -2.438229 -0.546404 -0.177495 24 6 0 -0.946280 1.261080 -0.557138 25 6 0 -1.821393 2.006482 0.477892 26 6 0 -3.302390 1.818528 0.130148 27 6 0 -3.697561 0.304882 0.067987 28 1 0 -1.926916 -0.683059 0.781390 29 1 0 -1.579976 3.076466 0.423163 30 1 0 -3.905538 2.317530 0.892667 31 1 0 -4.168515 -0.001981 0.998629 32 1 0 -0.717419 1.902543 -1.411717 33 8 0 -1.580455 0.124573 -1.103423 34 8 0 0.263138 0.923020 0.108369 35 8 0 -1.643533 1.513540 1.798879 36 1 0 -0.691688 1.553124 1.985872 37 8 0 -3.561716 2.473380 -1.116864 38 1 0 -3.656372 1.766817 -1.781600 39 6 0 -2.797056 -1.944533 -0.663799 40 8 0 -2.162649 -2.300704 -1.785122 41 8 0 -3.560708 -2.657827 -0.047140 42 6 0 -2.450844 -3.631196 -2.256718 43 1 0 -1.853591 -3.752442 -3.160031 44 1 0 -2.169731 -4.370924 -1.503240 45 1 0 -3.515799 -3.731803 -2.480015 46 6 0 2.627361 0.955985 -0.424047 47 6 0 3.634974 -0.959005 0.548043 48 6 0 2.747745 -1.747499 -0.451217 49 6 0 1.311568 -1.220952 -0.402515 50 6 0 1.265653 0.310587 -0.719105 51 1 0 3.281863 0.748614 -1.281614 52 1 0 2.746037 -2.796494 -0.127091 53 1 0 0.707843 -1.749111 -1.149514 54 1 0 1.016912 0.467148 -1.770358 55 1 0 3.599521 -1.416667 1.539147 56 8 0 3.190606 0.380903 0.754650 57 8 0 4.949550 -0.963569 0.041551 58 8 0 3.206451 -1.633558 -1.785942 59 1 0 4.098330 -2.021839 -1.803566 60 8 0 0.821094 -1.494998 0.902116 61 1 0 0.348227 -0.692473 1.182950 62 6 0 2.531395 2.470307 -0.308527 63 8 0 3.349298 2.974343 0.630517 64 8 0 1.830971 3.138910 -1.036804 65 6 0 3.339664 4.412205 0.748272 66 1 0 3.661890 4.871993 -0.188931 67 1 0 2.335691 4.765057 0.995103 68 1 0 4.037653 4.640345 1.553207 69 6 0 7.257235 -1.656356 0.277688 70 6 0 7.523163 0.537781 -0.707935 71 6 0 6.796722 1.269492 0.440416 72 6 0 6.404331 0.298032 1.567226 73 6 0 6.014494 -1.070518 0.989222 74 1 0 7.822086 -2.239929 1.013922 75 1 0 5.888920 1.737270 0.035748 76 1 0 7.300167 0.143459 2.179998 77 1 0 5.708496 -1.744004 1.798010 78 1 0 6.801423 0.221198 -1.469650 79 8 0 8.172538 -0.656610 -0.182051 80 8 0 8.479384 1.310120 -1.320014 81 1 0 8.857862 1.884482 -0.627856 82 8 0 7.680584 2.271010 0.934051 83 1 0 7.305090 2.596069 1.768364 84 8 0 5.443896 0.874565 2.429777 85 1 0 4.628806 1.036261 1.911249 86 6 0 6.897885 -2.622307 -0.873792 87 8 0 7.687362 -2.484831 -1.948584 88 8 0 6.013469 -3.444052 -0.807401 89 1 0 8.327117 -1.768568 -1.737087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1353873 0.0220743 0.0207913 Leave Link 202 at Sat Mar 29 14:43:46 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 7739.5403290380 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 14:43:46 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:43:52 2014, MaxMem= 1048576000 cpu: 42.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:43:52 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000025 -0.000045 0.000031 Rot= 1.000000 0.000012 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 14:43:56 2014, MaxMem= 1048576000 cpu: 30.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96975374462 DIIS: error= 1.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96975374462 IErMin= 1 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.15D-04 OVMax= 1.62D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 E= -2856.96975447911 Delta-E= -0.000000734492 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96975447911 IErMin= 2 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-09 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.105D+01 Coeff: -0.491D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=2.25D-05 DE=-7.34D-07 OVMax= 2.75D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 1.00D+00 1.06D+00 E= -2856.96975447833 Delta-E= 0.000000000784 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96975447911 IErMin= 2 ErrMin= 1.84D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 9.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.635D+00 0.411D+00 Coeff: -0.459D-01 0.635D+00 0.411D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.53D-05 DE= 7.84D-10 OVMax= 2.24D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.71D-08 CP: 1.00D+00 1.08D+00 4.66D-01 E= -2856.96975449065 Delta-E= -0.000000012320 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975449065 IErMin= 4 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 9.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.209D+00 0.220D+00 0.588D+00 Coeff: -0.175D-01 0.209D+00 0.220D+00 0.588D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=4.80D-06 DE=-1.23D-08 OVMax= 7.59D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.08D-08 CP: 1.00D+00 1.08D+00 5.04D-01 7.03D-01 E= -2856.96975449092 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975449092 IErMin= 5 ErrMin= 5.03D-07 ErrMax= 5.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 9.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.695D-01 0.100D+00 0.382D+00 0.455D+00 Coeff: -0.642D-02 0.695D-01 0.100D+00 0.382D+00 0.455D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.89D-06 DE=-2.76D-10 OVMax= 2.93D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.77D-09 CP: 1.00D+00 1.08D+00 5.13D-01 7.67D-01 6.19D-01 E= -2856.96975449144 Delta-E= -0.000000000520 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96975449144 IErMin= 6 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-03 0.216D-02 0.170D-01 0.104D+00 0.225D+00 0.653D+00 Coeff: -0.559D-03 0.216D-02 0.170D-01 0.104D+00 0.225D+00 0.653D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=4.21D-07 DE=-5.20D-10 OVMax= 5.64D-07 SCF Done: E(RB3LYP) = -2856.96975449 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0086 KE= 2.832477837342D+03 PE=-2.217123376619D+04 EE= 8.742245845321D+03 Leave Link 502 at Sat Mar 29 14:47:47 2014, MaxMem= 1048576000 cpu: 1838.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 14:47:47 2014, MaxMem= 1048576000 cpu: 6.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 14:47:47 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:49:42 2014, MaxMem= 1048576000 cpu: 911.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.61239893D+00 6.49398056D-01-5.88614515D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002892 -0.000000195 0.000000014 2 6 -0.000000841 -0.000000394 0.000000426 3 6 -0.000001289 -0.000002761 -0.000001338 4 6 0.000004070 0.000005332 0.000001478 5 6 -0.000002923 0.000002595 0.000000337 6 1 0.000000589 0.000001484 -0.000000634 7 1 0.000001429 0.000001515 -0.000002536 8 1 0.000000653 0.000002270 -0.000000531 9 1 0.000000232 0.000000459 0.000000729 10 8 -0.000002392 0.000001518 -0.000002535 11 8 -0.000001403 0.000005911 -0.000001358 12 8 -0.000000550 0.000002667 -0.000001987 13 1 0.000001923 0.000003135 0.000000992 14 8 -0.000004311 0.000003408 -0.000002035 15 1 0.000002398 -0.000001434 0.000000650 16 6 0.000003606 0.000001367 0.000001055 17 8 -0.000004934 0.000005121 -0.000001272 18 8 -0.000002800 0.000002901 0.000000324 19 6 0.000000758 -0.000002829 -0.000001257 20 1 -0.000000608 0.000002706 0.000000333 21 1 0.000000342 0.000002140 0.000000305 22 1 -0.000001285 0.000001869 -0.000000745 23 6 -0.000002178 0.000001827 -0.000007817 24 6 0.000011205 0.000007600 0.000003637 25 6 -0.000000758 -0.000000122 0.000004092 26 6 -0.000001370 -0.000001161 0.000004193 27 6 0.000008123 -0.000002773 0.000001867 28 1 -0.000000538 0.000000558 0.000001627 29 1 0.000001004 0.000000104 0.000000360 30 1 -0.000000112 0.000000380 -0.000001312 31 1 -0.000000014 0.000002016 -0.000000072 32 1 0.000000241 -0.000002126 -0.000000787 33 8 -0.000007673 -0.000005410 -0.000003580 34 8 -0.000007832 0.000002099 0.000005238 35 8 0.000001826 0.000003561 -0.000003210 36 1 -0.000000608 -0.000000394 0.000000451 37 8 0.000001160 0.000001479 -0.000003127 38 1 -0.000000384 -0.000000825 -0.000001821 39 6 -0.000003504 -0.000000231 0.000011024 40 8 0.000002839 -0.000000631 -0.000005547 41 8 -0.000000906 0.000001952 -0.000002515 42 6 -0.000000393 0.000001072 0.000001540 43 1 -0.000000759 -0.000000331 0.000000387 44 1 -0.000001091 0.000000229 0.000000353 45 1 -0.000000591 0.000000108 0.000000034 46 6 0.000005424 -0.000005515 0.000004504 47 6 0.000000740 -0.000002658 -0.000004433 48 6 0.000004315 0.000002538 0.000015100 49 6 -0.000007179 0.000000962 0.000005144 50 6 0.000006499 -0.000002693 -0.000008801 51 1 0.000000013 0.000000031 0.000000035 52 1 -0.000001971 -0.000000722 -0.000000865 53 1 0.000001883 -0.000001097 -0.000001061 54 1 -0.000001987 -0.000001265 0.000001012 55 1 -0.000000638 -0.000001540 0.000000609 56 8 -0.000005584 0.000003250 -0.000004140 57 8 -0.000003250 -0.000006616 -0.000001946 58 8 0.000001811 -0.000002099 -0.000007909 59 1 -0.000001256 0.000002069 0.000001413 60 8 0.000000325 0.000004279 -0.000003967 61 1 0.000001697 -0.000002976 0.000001773 62 6 0.000002124 0.000000308 -0.000004300 63 8 0.000000066 -0.000001159 0.000001824 64 8 -0.000001200 -0.000000265 0.000000502 65 6 0.000001521 -0.000000067 -0.000000420 66 1 0.000000748 -0.000001111 -0.000000460 67 1 0.000001231 -0.000000471 -0.000000447 68 1 0.000000694 -0.000000995 -0.000000403 69 6 0.000000003 -0.000000083 -0.000003926 70 6 0.000004486 -0.000004871 -0.000001374 71 6 -0.000002900 -0.000003564 0.000002296 72 6 -0.000001324 0.000000793 0.000002766 73 6 0.000002255 -0.000000397 0.000002911 74 1 -0.000000226 -0.000001610 0.000001416 75 1 0.000001138 -0.000000785 0.000000090 76 1 0.000000252 -0.000001147 -0.000000250 77 1 -0.000001610 -0.000000780 -0.000000415 78 1 0.000000582 -0.000001453 -0.000000007 79 8 -0.000003394 -0.000001241 0.000001685 80 8 -0.000001377 -0.000001288 -0.000000486 81 1 0.000000859 -0.000002288 0.000000741 82 8 0.000000671 -0.000000407 0.000000578 83 1 0.000001008 -0.000001961 0.000000275 84 8 0.000003362 0.000000079 -0.000001724 85 1 -0.000000895 -0.000002737 0.000001033 86 6 -0.000007675 -0.000007105 0.000009479 87 8 0.000006252 0.000000187 -0.000002724 88 8 0.000001939 0.000002887 0.000000115 89 1 -0.000002678 -0.000002185 -0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015100 RMS 0.000003050 Leave Link 716 at Sat Mar 29 14:49:42 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 0.000009167 RMS 0.000001425 Search for a local minimum. Step number 67 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14245D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= -1.50D-08 DEPred=-1.06D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 2.14D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 -1 1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 1 ITU= 0 0 -1 0 0 1 0 Eigenvalues --- 0.00092 0.00203 0.00244 0.00315 0.00359 Eigenvalues --- 0.00397 0.00476 0.00518 0.00567 0.00643 Eigenvalues --- 0.00724 0.00767 0.00845 0.00884 0.00996 Eigenvalues --- 0.01109 0.01181 0.01255 0.01269 0.01294 Eigenvalues --- 0.01364 0.01422 0.01445 0.01494 0.01536 Eigenvalues --- 0.01587 0.01615 0.01661 0.01733 0.01868 Eigenvalues --- 0.01967 0.02152 0.02167 0.02236 0.02316 Eigenvalues --- 0.02332 0.02479 0.02860 0.03124 0.03203 Eigenvalues --- 0.03410 0.03555 0.03787 0.03833 0.03873 Eigenvalues --- 0.04294 0.04338 0.04389 0.04479 0.04572 Eigenvalues --- 0.04636 0.04688 0.04782 0.04834 0.04867 Eigenvalues --- 0.04923 0.05013 0.05035 0.05042 0.05102 Eigenvalues --- 0.05209 0.05237 0.05349 0.05445 0.05505 Eigenvalues --- 0.05566 0.05756 0.05798 0.05909 0.05963 Eigenvalues --- 0.05996 0.06052 0.06258 0.06432 0.06502 Eigenvalues --- 0.06587 0.06618 0.06732 0.06784 0.06925 Eigenvalues --- 0.07066 0.07119 0.07161 0.07272 0.07385 Eigenvalues --- 0.07393 0.07527 0.07749 0.08011 0.08228 Eigenvalues --- 0.08628 0.08773 0.08868 0.09395 0.09446 Eigenvalues --- 0.09788 0.09982 0.10102 0.10240 0.10244 Eigenvalues --- 0.10548 0.10692 0.10700 0.10763 0.11350 Eigenvalues --- 0.11584 0.11608 0.12364 0.12535 0.13383 Eigenvalues --- 0.13709 0.15177 0.15690 0.15763 0.15955 Eigenvalues --- 0.15969 0.15980 0.15997 0.16001 0.16004 Eigenvalues --- 0.16005 0.16029 0.16040 0.16055 0.16094 Eigenvalues --- 0.16123 0.16169 0.16242 0.16312 0.16413 Eigenvalues --- 0.16538 0.16638 0.17107 0.17281 0.17485 Eigenvalues --- 0.17737 0.17942 0.18261 0.18566 0.18810 Eigenvalues --- 0.19255 0.19646 0.20190 0.20301 0.20588 Eigenvalues --- 0.21076 0.21245 0.21537 0.21889 0.22917 Eigenvalues --- 0.23426 0.23848 0.24273 0.24480 0.24556 Eigenvalues --- 0.24792 0.24994 0.25044 0.25090 0.25267 Eigenvalues --- 0.25420 0.25438 0.25562 0.26321 0.26801 Eigenvalues --- 0.26891 0.27104 0.27177 0.27515 0.27687 Eigenvalues --- 0.28108 0.28184 0.28405 0.28678 0.28925 Eigenvalues --- 0.29333 0.29706 0.29795 0.30143 0.30368 Eigenvalues --- 0.30396 0.30493 0.30592 0.30606 0.30634 Eigenvalues --- 0.30669 0.30783 0.30829 0.30869 0.30902 Eigenvalues --- 0.30928 0.30972 0.31096 0.31158 0.31177 Eigenvalues --- 0.31282 0.31411 0.31644 0.31675 0.31733 Eigenvalues --- 0.31791 0.31867 0.31931 0.31939 0.31948 Eigenvalues --- 0.31952 0.32226 0.32354 0.33119 0.33519 Eigenvalues --- 0.33568 0.34068 0.34714 0.36491 0.37224 Eigenvalues --- 0.38453 0.38955 0.39503 0.39838 0.40321 Eigenvalues --- 0.40590 0.40888 0.41026 0.41228 0.41585 Eigenvalues --- 0.42170 0.42563 0.42871 0.43038 0.43337 Eigenvalues --- 0.43639 0.43700 0.44450 0.44755 0.45119 Eigenvalues --- 0.46645 0.46797 0.47486 0.49626 0.51323 Eigenvalues --- 0.51703 0.51860 0.52219 0.52827 0.53192 Eigenvalues --- 0.53441 0.53522 0.53630 0.53713 0.54013 Eigenvalues --- 0.54144 0.54449 0.54617 0.54979 0.56327 Eigenvalues --- 0.61499 0.74178 0.87797 0.89890 0.90147 Eigenvalues --- 0.90322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-2.19720297D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.79D-08 SmlDif= 1.00D-05 RMS Error= 0.5131413468D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.40444 -0.18186 -0.36934 0.05081 0.09595 Iteration 1 RMS(Cart)= 0.00033154 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.33D-03 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53415 0.00000 0.00000 0.00000 0.00000 2.53415 R2 2.58260 0.00000 0.00000 0.00000 0.00000 2.58260 R3 2.84832 0.00000 0.00001 0.00000 0.00001 2.84833 R4 2.90577 0.00000 0.00000 0.00000 0.00000 2.90576 R5 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R6 2.69058 0.00000 0.00000 0.00000 0.00000 2.69058 R7 2.67802 0.00000 0.00001 0.00000 0.00000 2.67802 R8 2.89894 0.00000 0.00000 0.00000 0.00000 2.89894 R9 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R10 2.66437 0.00000 0.00001 0.00001 0.00001 2.66438 R11 2.83953 0.00000 0.00000 0.00000 0.00000 2.83953 R12 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 R13 2.71609 0.00000 -0.00001 0.00001 -0.00001 2.71608 R14 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R15 2.71225 0.00000 0.00002 0.00000 0.00002 2.71226 R16 1.85011 0.00000 0.00000 0.00000 0.00000 1.85011 R17 1.83331 0.00000 0.00000 0.00000 0.00000 1.83331 R18 2.54632 0.00000 0.00000 0.00000 -0.00001 2.54631 R19 2.28739 0.00000 0.00000 0.00000 0.00000 2.28739 R20 2.72512 0.00000 0.00000 0.00000 0.00000 2.72512 R21 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R22 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R23 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R24 2.90973 0.00000 -0.00001 0.00000 -0.00001 2.90972 R25 2.06973 0.00000 0.00001 0.00000 0.00001 2.06973 R26 2.70127 0.00000 -0.00002 0.00000 -0.00002 2.70125 R27 2.87835 0.00000 0.00000 0.00000 0.00000 2.87835 R28 2.92312 0.00000 -0.00001 0.00000 0.00000 2.92312 R29 2.06505 0.00000 0.00000 0.00000 0.00000 2.06504 R30 2.66729 0.00001 0.00004 0.00001 0.00005 2.66734 R31 2.68572 0.00000 -0.00004 0.00000 -0.00004 2.68568 R32 2.89665 0.00000 0.00000 0.00001 0.00001 2.89666 R33 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 R34 2.68556 0.00000 0.00001 -0.00001 0.00000 2.68556 R35 2.95858 0.00000 0.00001 -0.00001 0.00000 2.95858 R36 2.06510 0.00000 0.00000 0.00000 0.00000 2.06510 R37 2.70641 0.00000 0.00000 0.00001 0.00001 2.70642 R38 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R39 2.71544 0.00001 -0.00003 0.00001 -0.00002 2.71542 R40 1.83463 0.00000 0.00001 0.00000 0.00000 1.83464 R41 1.84194 0.00000 0.00000 0.00000 0.00000 1.84195 R42 2.52595 0.00001 0.00000 0.00000 0.00001 2.52595 R43 2.29290 0.00000 0.00000 0.00000 0.00000 2.29290 R44 2.72256 0.00000 0.00000 0.00000 0.00000 2.72256 R45 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R46 2.06487 0.00000 0.00000 0.00000 0.00000 2.06486 R47 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R48 2.90173 0.00000 0.00002 0.00000 0.00002 2.90175 R49 2.07595 0.00000 0.00000 0.00000 -0.00001 2.07594 R50 2.69728 -0.00001 0.00000 -0.00001 -0.00001 2.69727 R51 2.87569 0.00000 0.00000 0.00000 0.00000 2.87569 R52 2.93207 -0.00001 -0.00001 -0.00003 -0.00004 2.93203 R53 2.06404 0.00000 0.00000 0.00000 0.00000 2.06405 R54 2.69609 0.00000 0.00001 0.00000 0.00001 2.69610 R55 2.66221 0.00000 -0.00001 0.00000 -0.00001 2.66220 R56 2.89210 0.00000 -0.00001 0.00000 0.00000 2.89210 R57 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R58 2.67574 0.00001 -0.00001 0.00002 0.00002 2.67575 R59 2.95665 0.00000 0.00000 -0.00001 -0.00001 2.95664 R60 2.07134 0.00000 0.00000 0.00000 0.00000 2.07133 R61 2.68430 0.00000 0.00000 -0.00001 0.00000 2.68429 R62 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R63 2.70146 0.00000 0.00001 0.00003 0.00004 2.70150 R64 1.83850 0.00000 -0.00001 -0.00001 -0.00001 1.83849 R65 1.83850 0.00000 -0.00001 0.00000 -0.00001 1.83849 R66 2.53873 0.00000 0.00001 -0.00001 0.00000 2.53873 R67 2.28962 0.00000 0.00000 0.00000 0.00000 2.28962 R68 2.72632 0.00000 0.00000 0.00000 0.00000 2.72632 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R71 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R72 2.92382 0.00000 0.00000 -0.00002 -0.00002 2.92381 R73 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R74 2.70477 0.00000 0.00000 0.00000 -0.00001 2.70477 R75 2.92028 0.00000 -0.00001 -0.00002 -0.00003 2.92025 R76 2.91645 0.00000 0.00000 0.00001 0.00001 2.91646 R77 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R78 2.75460 0.00000 0.00000 -0.00001 -0.00001 2.75460 R79 2.59485 0.00000 0.00000 0.00000 0.00000 2.59485 R80 2.90760 0.00000 0.00000 -0.00001 -0.00001 2.90759 R81 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 R82 2.69107 0.00000 0.00001 0.00000 0.00000 2.69107 R83 2.90243 0.00000 0.00000 0.00001 0.00000 2.90244 R84 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 R85 2.67169 0.00000 -0.00001 -0.00001 -0.00002 2.67167 R86 2.07126 0.00000 0.00000 0.00000 0.00000 2.07125 R87 1.84403 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D146 -0.54228 0.00000 -0.00006 -0.00019 -0.00025 -0.54254 D147 -0.59816 0.00000 0.00001 0.00013 0.00014 -0.59802 D148 -2.70132 0.00000 0.00002 0.00015 0.00016 -2.70116 D149 1.50232 0.00000 0.00000 0.00014 0.00015 1.50247 D150 -2.49594 0.00000 -0.00016 -0.00024 -0.00040 -2.49634 D151 -0.38363 0.00000 -0.00017 -0.00025 -0.00042 -0.38405 D152 1.62866 0.00000 -0.00015 -0.00024 -0.00040 1.62827 D153 1.00236 0.00000 0.00002 0.00007 0.00009 1.00244 D154 3.08978 0.00000 0.00002 0.00006 0.00008 3.08986 D155 -1.11802 0.00000 0.00001 0.00007 0.00008 -1.11794 D156 3.04461 0.00000 0.00003 0.00009 0.00012 3.04472 D157 -1.15115 0.00000 0.00003 0.00008 0.00010 -1.15105 D158 0.92423 0.00000 0.00002 0.00009 0.00011 0.92434 D159 -1.14193 0.00000 0.00003 0.00009 0.00012 -1.14181 D160 0.94549 0.00000 0.00003 0.00008 0.00011 0.94560 D161 3.02088 0.00000 0.00003 0.00009 0.00011 3.02099 D162 1.08126 0.00000 -0.00013 -0.00022 -0.00035 1.08091 D163 -3.08391 0.00000 -0.00013 -0.00024 -0.00038 -3.08429 D164 -1.01276 0.00000 -0.00013 -0.00023 -0.00036 -1.01312 D165 -2.49299 0.00000 -0.00002 0.00000 -0.00002 -2.49301 D166 -0.40377 0.00000 -0.00002 0.00001 -0.00001 -0.40378 D167 1.69667 0.00000 -0.00004 0.00002 -0.00002 1.69665 D168 1.69533 0.00000 -0.00001 0.00002 0.00001 1.69534 D169 -2.49863 0.00000 0.00000 0.00002 0.00001 -2.49862 D170 -0.39819 0.00000 -0.00002 0.00003 0.00000 -0.39819 D171 -0.42156 0.00000 -0.00001 0.00000 -0.00001 -0.42157 D172 1.66766 0.00000 0.00000 0.00000 -0.00001 1.66766 D173 -2.51508 0.00000 -0.00002 0.00001 -0.00001 -2.51510 D174 2.38588 0.00000 0.00000 0.00001 0.00001 2.38589 D175 0.27006 0.00000 0.00000 0.00003 0.00003 0.27008 D176 -1.83120 0.00000 -0.00001 0.00001 0.00000 -1.83120 D177 2.72171 0.00000 0.00002 0.00006 0.00008 2.72179 D178 -1.48432 0.00000 0.00002 0.00004 0.00006 -1.48426 D179 0.64163 0.00000 0.00003 0.00007 0.00010 0.64173 D180 3.10060 0.00000 0.00000 0.00000 0.00001 3.10060 D181 0.01501 0.00000 -0.00001 -0.00001 -0.00003 0.01498 D182 -1.06547 0.00000 0.00000 0.00000 0.00000 -1.06547 D183 1.04149 0.00000 0.00000 0.00000 0.00000 1.04149 D184 3.12775 0.00000 0.00000 0.00000 0.00000 3.12775 D185 -2.59574 0.00000 -0.00007 -0.00013 -0.00020 -2.59594 D186 1.56729 0.00000 -0.00008 -0.00016 -0.00023 1.56706 D187 -0.51816 0.00000 -0.00008 -0.00015 -0.00023 -0.51839 D188 1.66700 0.00000 -0.00007 -0.00013 -0.00020 1.66680 D189 -0.45315 0.00000 -0.00008 -0.00016 -0.00023 -0.45338 D190 -2.53860 0.00000 -0.00008 -0.00015 -0.00023 -2.53883 D191 -0.54030 0.00000 -0.00008 -0.00015 -0.00023 -0.54053 D192 -2.66045 0.00000 -0.00009 -0.00017 -0.00026 -2.66071 D193 1.53728 0.00000 -0.00009 -0.00017 -0.00026 1.53703 D194 -0.66249 0.00000 0.00007 0.00015 0.00022 -0.66228 D195 -2.71266 0.00000 0.00009 0.00016 0.00024 -2.71242 D196 1.57106 0.00000 0.00008 0.00015 0.00022 1.57128 D197 2.44421 0.00000 -0.00006 -0.00010 -0.00016 2.44405 D198 -0.72536 0.00000 -0.00004 -0.00009 -0.00013 -0.72549 D199 -1.77189 0.00000 -0.00008 -0.00012 -0.00020 -1.77210 D200 1.34173 0.00000 -0.00006 -0.00011 -0.00018 1.34155 D201 0.20808 0.00000 -0.00007 -0.00011 -0.00018 0.20790 D202 -2.96148 0.00000 -0.00005 -0.00010 -0.00015 -2.96163 D203 1.60839 0.00000 -0.00002 -0.00002 -0.00004 1.60835 D204 -0.48902 0.00000 -0.00003 -0.00003 -0.00006 -0.48908 D205 -2.56236 0.00000 -0.00002 -0.00003 -0.00005 -2.56241 D206 -0.45713 0.00000 -0.00002 -0.00003 -0.00006 -0.45718 D207 -2.55453 0.00000 -0.00004 -0.00004 -0.00008 -2.55461 D208 1.65531 0.00000 -0.00002 -0.00005 -0.00007 1.65524 D209 -2.56069 0.00000 -0.00002 -0.00003 -0.00005 -2.56074 D210 1.62509 0.00000 -0.00004 -0.00004 -0.00007 1.62502 D211 -0.44825 0.00000 -0.00002 -0.00004 -0.00006 -0.44831 D212 1.16397 0.00000 -0.00002 -0.00005 -0.00006 1.16391 D213 -0.92564 0.00000 -0.00002 -0.00006 -0.00008 -0.92572 D214 -2.96328 0.00000 -0.00002 -0.00005 -0.00007 -2.96336 D215 0.58231 0.00000 0.00005 0.00002 0.00006 0.58237 D216 2.71597 0.00000 0.00004 0.00001 0.00006 2.71602 D217 -1.53219 0.00000 0.00004 0.00002 0.00007 -1.53212 D218 -0.61512 0.00000 0.00001 0.00002 0.00003 -0.61509 D219 1.41116 0.00000 -0.00002 -0.00001 -0.00003 1.41113 D220 -2.86516 0.00000 -0.00002 -0.00003 -0.00004 -2.86520 D221 1.47536 0.00000 0.00001 0.00003 0.00004 1.47540 D222 -2.78155 0.00000 -0.00002 0.00000 -0.00002 -2.78157 D223 -0.77468 0.00000 -0.00001 -0.00002 -0.00003 -0.77472 D224 -2.69687 0.00000 0.00001 0.00002 0.00003 -2.69683 D225 -0.67059 0.00000 -0.00002 -0.00001 -0.00003 -0.67061 D226 1.33628 0.00000 -0.00001 -0.00003 -0.00004 1.33624 D227 -2.93261 0.00000 0.00010 0.00010 0.00020 -2.93241 D228 -0.80866 0.00000 0.00009 0.00009 0.00019 -0.80847 D229 1.29391 0.00000 0.00011 0.00009 0.00020 1.29411 D230 -0.99448 0.00000 0.00004 0.00007 0.00011 -0.99437 D231 1.09215 0.00000 0.00004 0.00008 0.00011 1.09226 D232 -3.11216 0.00000 0.00003 0.00006 0.00010 -3.11207 D233 -3.01936 0.00000 0.00006 0.00010 0.00016 -3.01920 D234 -0.93273 0.00000 0.00006 0.00010 0.00017 -0.93257 D235 1.14614 0.00000 0.00006 0.00009 0.00015 1.14629 D236 1.22113 0.00000 0.00007 0.00010 0.00017 1.22130 D237 -2.97542 0.00000 0.00007 0.00011 0.00017 -2.97525 D238 -0.89655 0.00000 0.00006 0.00009 0.00015 -0.89640 D239 1.11260 0.00000 0.00000 0.00007 0.00007 1.11267 D240 -1.09707 0.00000 -0.00001 0.00005 0.00003 -1.09703 D241 3.13130 0.00000 0.00000 0.00005 0.00005 3.13135 D242 -0.00640 0.00000 0.00004 0.00001 0.00005 -0.00634 D243 -3.12023 0.00000 0.00002 0.00000 0.00003 -3.12020 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002328 0.001800 NO RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-6.540861D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:49:43 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.563486 -0.163999 0.897166 2 6 0 -5.984631 0.052147 -0.864358 3 6 0 -6.663657 1.379023 -1.242158 4 6 0 -8.179416 1.205866 -1.081528 5 6 0 -8.492787 0.528747 0.222758 6 1 0 -6.455445 1.559391 -2.306739 7 1 0 -8.628187 2.208512 -1.096670 8 1 0 -9.478456 0.620305 0.665877 9 1 0 -6.359035 -0.728674 -1.537739 10 8 0 -6.274164 -0.331207 0.475939 11 8 0 -4.578303 0.062075 -1.038872 12 8 0 -6.258301 2.458487 -0.430773 13 1 0 -5.377257 2.741406 -0.750511 14 8 0 -8.617592 0.442933 -2.218075 15 1 0 -9.496922 0.087240 -2.014498 16 6 0 -7.872890 -0.791536 2.232206 17 8 0 -7.212157 -1.902645 2.612324 18 8 0 -8.695663 -0.297345 2.969750 19 6 0 -6.590815 -2.810572 1.680030 20 1 0 -6.616762 -3.782548 2.176743 21 1 0 -7.157740 -2.869588 0.746086 22 1 0 -5.561329 -2.524220 1.466385 23 6 0 -2.438229 -0.546459 -0.177462 24 6 0 -0.946224 1.261003 -0.557016 25 6 0 -1.821320 2.006373 0.478051 26 6 0 -3.302325 1.818469 0.130302 27 6 0 -3.697537 0.304839 0.068066 28 1 0 -1.926921 -0.683147 0.781424 29 1 0 -1.579880 3.076354 0.423373 30 1 0 -3.905457 2.317450 0.892845 31 1 0 -4.168515 -0.002059 0.998685 32 1 0 -0.717368 1.902493 -1.411573 33 8 0 -1.580460 0.124534 -1.103369 34 8 0 0.263171 0.922853 0.108442 35 8 0 -1.643460 1.513382 1.799022 36 1 0 -0.691611 1.552910 1.986016 37 8 0 -3.561640 2.473369 -1.116690 38 1 0 -3.656385 1.766822 -1.781434 39 6 0 -2.797070 -1.944580 -0.663781 40 8 0 -2.162593 -2.300770 -1.785064 41 8 0 -3.560758 -2.657865 -0.047159 42 6 0 -2.450758 -3.631273 -2.256646 43 1 0 -1.853430 -3.752552 -3.159904 44 1 0 -2.169716 -4.370982 -1.503124 45 1 0 -3.515694 -3.731881 -2.480034 46 6 0 2.627380 0.955957 -0.424058 47 6 0 3.635060 -0.959124 0.547883 48 6 0 2.747856 -1.747491 -0.451466 49 6 0 1.311654 -1.221032 -0.402639 50 6 0 1.265674 0.310526 -0.719109 51 1 0 3.281840 0.748728 -1.281686 52 1 0 2.746246 -2.796548 -0.127543 53 1 0 0.707929 -1.749163 -1.149657 54 1 0 1.016893 0.467144 -1.770343 55 1 0 3.599514 -1.416851 1.538954 56 8 0 3.190719 0.380791 0.754547 57 8 0 4.949662 -0.963774 0.041470 58 8 0 3.206490 -1.633243 -1.786198 59 1 0 4.098524 -2.021147 -1.803874 60 8 0 0.821252 -1.495214 0.901989 61 1 0 0.348343 -0.692758 1.182939 62 6 0 2.531311 2.470258 -0.308355 63 8 0 3.349142 2.974224 0.630790 64 8 0 1.830850 3.138904 -1.036557 65 6 0 3.339414 4.412070 0.748740 66 1 0 3.661651 4.872002 -0.188388 67 1 0 2.335410 4.764826 0.995577 68 1 0 4.037356 4.640140 1.553735 69 6 0 7.257418 -1.656235 0.278016 70 6 0 7.522979 0.537663 -0.708288 71 6 0 6.796525 1.269594 0.439923 72 6 0 6.404258 0.298367 1.566970 73 6 0 6.014551 -1.070353 0.989276 74 1 0 7.822352 -2.239371 1.014535 75 1 0 5.888684 1.737227 0.035178 76 1 0 7.300153 0.143997 2.179710 77 1 0 5.708540 -1.743676 1.798191 78 1 0 6.801233 0.220808 -1.469880 79 8 0 8.172531 -0.656509 -0.182135 80 8 0 8.479070 1.309958 -1.320625 81 1 0 8.857558 1.884499 -0.628622 82 8 0 7.680334 2.271290 0.933299 83 1 0 7.304934 2.596385 1.767641 84 8 0 5.443862 0.875015 2.429472 85 1 0 4.628699 1.036494 1.910987 86 6 0 6.898263 -2.622766 -0.873016 87 8 0 7.687585 -2.485483 -1.947958 88 8 0 6.014100 -3.444734 -0.806169 89 1 0 8.327162 -1.768963 -1.736809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1353866 0.0220743 0.0207910 Leave Link 202 at Sat Mar 29 14:49:43 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 7739.5337616407 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 14:49:43 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:49:48 2014, MaxMem= 1048576000 cpu: 42.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:49:48 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000014 -0.000037 0.000023 Rot= 1.000000 0.000010 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 14:49:52 2014, MaxMem= 1048576000 cpu: 30.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96975386962 DIIS: error= 1.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96975386962 IErMin= 1 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.03D-04 OVMax= 1.41D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 E= -2856.96975449128 Delta-E= -0.000000621660 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96975449128 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-01 0.105D+01 Coeff: -0.498D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=2.10D-05 DE=-6.22D-07 OVMax= 2.59D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.06D+00 E= -2856.96975449176 Delta-E= -0.000000000477 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96975449176 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 7.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.630D+00 0.415D+00 Coeff: -0.457D-01 0.630D+00 0.415D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.42D-05 DE=-4.77D-10 OVMax= 2.09D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.95D-08 CP: 1.00D+00 1.08D+00 4.79D-01 E= -2856.96975450109 Delta-E= -0.000000009326 Rises=F Damp=F DIIS: error= 7.89D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975450109 IErMin= 4 ErrMin= 7.89D-07 ErrMax= 7.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-10 BMatP= 7.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.204D+00 0.216D+00 0.597D+00 Coeff: -0.172D-01 0.204D+00 0.216D+00 0.597D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=4.86D-06 DE=-9.33D-09 OVMax= 7.69D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.08D+00 5.17D-01 7.27D-01 E= -2856.96975450152 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975450152 IErMin= 5 ErrMin= 4.45D-07 ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 6.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-02 0.668D-01 0.972D-01 0.387D+00 0.455D+00 Coeff: -0.630D-02 0.668D-01 0.972D-01 0.387D+00 0.455D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.74D-06 DE=-4.35D-10 OVMax= 3.31D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.88D-09 CP: 1.00D+00 1.08D+00 5.24D-01 7.88D-01 6.26D-01 E= -2856.96975450113 Delta-E= 0.000000000391 Rises=F Damp=F DIIS: error= 8.87D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2856.96975450152 IErMin= 6 ErrMin= 8.87D-08 ErrMax= 8.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-12 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-03 0.157D-02 0.162D-01 0.106D+00 0.233D+00 0.643D+00 Coeff: -0.525D-03 0.157D-02 0.162D-01 0.106D+00 0.233D+00 0.643D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=4.49D-07 DE= 3.91D-10 OVMax= 5.85D-07 SCF Done: E(RB3LYP) = -2856.96975450 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0086 KE= 2.832477880928D+03 PE=-2.217121953776D+04 EE= 8.742238140692D+03 Leave Link 502 at Sat Mar 29 14:52:34 2014, MaxMem= 1048576000 cpu: 1285.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 14:52:34 2014, MaxMem= 1048576000 cpu: 6.2 (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 14:52:35 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:53:48 2014, MaxMem= 1048576000 cpu: 585.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.61186593D+00 6.50004246D-01-5.88822731D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002070 0.000000337 0.000001159 2 6 0.000001987 -0.000001423 -0.000000968 3 6 0.000001087 0.000000808 0.000001179 4 6 0.000004122 0.000005457 0.000005155 5 6 -0.000002527 0.000002175 -0.000001092 6 1 0.000000646 0.000001476 -0.000001319 7 1 0.000000945 0.000001326 -0.000002499 8 1 0.000000363 0.000002396 -0.000000188 9 1 -0.000000361 0.000000447 0.000000509 10 8 -0.000001597 0.000001157 -0.000001135 11 8 -0.000000335 0.000004594 0.000001447 12 8 -0.000002850 0.000001375 -0.000003945 13 1 0.000002982 0.000000232 0.000001175 14 8 -0.000004496 0.000002248 -0.000004228 15 1 0.000002172 -0.000000435 0.000000703 16 6 0.000001306 0.000001882 -0.000001329 17 8 -0.000001546 0.000003880 -0.000000167 18 8 -0.000002216 0.000002681 0.000000331 19 6 -0.000000794 -0.000000769 0.000000334 20 1 -0.000000614 0.000002199 0.000000359 21 1 -0.000000145 0.000002179 -0.000000746 22 1 -0.000000444 0.000001454 -0.000001086 23 6 -0.000003817 -0.000000378 -0.000002938 24 6 -0.000003053 0.000001010 -0.000004851 25 6 0.000000819 0.000001474 0.000004970 26 6 -0.000001716 -0.000001283 0.000000998 27 6 0.000003183 -0.000001088 -0.000001703 28 1 0.000000399 0.000001000 0.000000733 29 1 0.000001021 0.000000806 -0.000000979 30 1 -0.000000881 0.000001129 -0.000000842 31 1 -0.000000279 0.000001228 0.000000160 32 1 0.000000794 -0.000000867 -0.000000006 33 8 -0.000000639 0.000001176 -0.000000952 34 8 -0.000005030 0.000003341 0.000010046 35 8 0.000001549 0.000001127 -0.000003087 36 1 -0.000002401 0.000000381 -0.000001399 37 8 0.000003969 0.000002827 -0.000001125 38 1 -0.000000040 0.000000171 0.000000044 39 6 0.000000932 -0.000000158 0.000007196 40 8 0.000001029 -0.000000133 -0.000003591 41 8 -0.000003237 0.000001815 -0.000001396 42 6 -0.000000558 0.000000701 0.000000926 43 1 -0.000000490 -0.000000096 0.000000121 44 1 -0.000000926 -0.000000016 0.000000699 45 1 -0.000000878 0.000000369 0.000000158 46 6 0.000000116 -0.000004054 0.000002219 47 6 -0.000001829 -0.000002354 -0.000002431 48 6 0.000002466 -0.000000081 0.000015308 49 6 -0.000006464 0.000001943 0.000007112 50 6 0.000011767 -0.000005726 -0.000009904 51 1 0.000000038 -0.000000803 -0.000000250 52 1 -0.000001442 -0.000000867 -0.000001728 53 1 -0.000000199 -0.000000236 -0.000001057 54 1 -0.000002203 -0.000000002 0.000001301 55 1 -0.000000668 -0.000001462 0.000000342 56 8 -0.000001790 0.000002322 -0.000002774 57 8 -0.000000560 -0.000001320 -0.000001076 58 8 0.000002104 -0.000001874 -0.000008965 59 1 -0.000000759 0.000000181 0.000002012 60 8 0.000002817 -0.000001229 -0.000004171 61 1 0.000000840 0.000000629 -0.000000995 62 6 0.000001746 0.000000822 -0.000000241 63 8 -0.000000032 -0.000000695 -0.000000363 64 8 0.000000259 -0.000000032 -0.000000430 65 6 0.000001630 -0.000000566 -0.000000296 66 1 0.000000864 -0.000000832 -0.000000690 67 1 0.000000791 -0.000000303 -0.000000270 68 1 0.000000973 -0.000000732 -0.000000111 69 6 -0.000001545 -0.000000599 -0.000000106 70 6 0.000003499 -0.000004219 0.000000015 71 6 -0.000000236 -0.000002309 0.000000935 72 6 -0.000001954 -0.000001378 0.000001375 73 6 0.000001967 -0.000002255 0.000001613 74 1 0.000000176 -0.000001959 0.000000979 75 1 0.000000337 -0.000001418 0.000000035 76 1 -0.000000068 -0.000002051 0.000000121 77 1 -0.000001036 -0.000001088 0.000000635 78 1 -0.000000261 -0.000001557 -0.000000062 79 8 -0.000002495 0.000001378 0.000001622 80 8 -0.000000420 -0.000000255 0.000000102 81 1 0.000001482 -0.000002013 0.000000683 82 8 0.000001145 -0.000001130 -0.000000597 83 1 0.000000534 -0.000001284 -0.000000396 84 8 0.000001862 0.000000650 -0.000001160 85 1 -0.000000567 -0.000002330 0.000001840 86 6 -0.000006715 -0.000004941 0.000006733 87 8 0.000003594 -0.000002412 -0.000003784 88 8 0.000002160 0.000000171 -0.000000437 89 1 -0.000001431 -0.000001942 0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015308 RMS 0.000002565 Leave Link 716 at Sat Mar 29 14:53:48 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 0.000012372 RMS 0.000001190 Search for a local minimum. Step number 68 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11901D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -9.68D-09 DEPred=-6.54D-09 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.87D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 -1 1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 -1 ITU= 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00085 0.00200 0.00237 0.00305 0.00341 Eigenvalues --- 0.00395 0.00441 0.00500 0.00569 0.00645 Eigenvalues --- 0.00726 0.00759 0.00838 0.00884 0.00988 Eigenvalues --- 0.01107 0.01158 0.01243 0.01267 0.01292 Eigenvalues --- 0.01321 0.01426 0.01437 0.01490 0.01528 Eigenvalues --- 0.01583 0.01603 0.01672 0.01734 0.01867 Eigenvalues --- 0.01969 0.02156 0.02183 0.02230 0.02319 Eigenvalues --- 0.02335 0.02475 0.02871 0.03096 0.03193 Eigenvalues --- 0.03410 0.03496 0.03798 0.03852 0.03887 Eigenvalues --- 0.04282 0.04350 0.04420 0.04485 0.04580 Eigenvalues --- 0.04671 0.04695 0.04798 0.04812 0.04866 Eigenvalues --- 0.04917 0.05024 0.05035 0.05063 0.05096 Eigenvalues --- 0.05213 0.05272 0.05361 0.05437 0.05493 Eigenvalues --- 0.05560 0.05755 0.05803 0.05911 0.05958 Eigenvalues --- 0.06032 0.06064 0.06254 0.06439 0.06504 Eigenvalues --- 0.06568 0.06633 0.06700 0.06779 0.06924 Eigenvalues --- 0.07068 0.07125 0.07164 0.07283 0.07402 Eigenvalues --- 0.07420 0.07525 0.07765 0.08027 0.08224 Eigenvalues --- 0.08653 0.08799 0.08875 0.09373 0.09451 Eigenvalues --- 0.09828 0.09986 0.10088 0.10240 0.10244 Eigenvalues --- 0.10545 0.10692 0.10700 0.10757 0.11352 Eigenvalues --- 0.11586 0.11642 0.12395 0.12556 0.13466 Eigenvalues --- 0.13722 0.15145 0.15686 0.15759 0.15954 Eigenvalues --- 0.15974 0.15988 0.15994 0.16004 0.16007 Eigenvalues --- 0.16011 0.16027 0.16037 0.16066 0.16094 Eigenvalues --- 0.16132 0.16154 0.16260 0.16308 0.16436 Eigenvalues --- 0.16563 0.16689 0.17069 0.17290 0.17448 Eigenvalues --- 0.17715 0.18257 0.18419 0.18555 0.18908 Eigenvalues --- 0.19344 0.19633 0.20195 0.20336 0.20591 Eigenvalues --- 0.21015 0.21231 0.21660 0.21974 0.22923 Eigenvalues --- 0.23470 0.23866 0.24305 0.24528 0.24593 Eigenvalues --- 0.24829 0.24999 0.25046 0.25102 0.25182 Eigenvalues --- 0.25372 0.25434 0.25675 0.26367 0.26799 Eigenvalues --- 0.26934 0.27110 0.27210 0.27574 0.27693 Eigenvalues --- 0.28065 0.28248 0.28410 0.28707 0.28903 Eigenvalues --- 0.29340 0.29557 0.29924 0.30254 0.30372 Eigenvalues --- 0.30445 0.30552 0.30601 0.30620 0.30642 Eigenvalues --- 0.30686 0.30791 0.30834 0.30872 0.30903 Eigenvalues --- 0.30933 0.30994 0.31115 0.31160 0.31177 Eigenvalues --- 0.31284 0.31419 0.31634 0.31673 0.31741 Eigenvalues --- 0.31791 0.31877 0.31934 0.31940 0.31949 Eigenvalues --- 0.31984 0.32317 0.32610 0.33284 0.33543 Eigenvalues --- 0.33740 0.34204 0.34842 0.36489 0.37284 Eigenvalues --- 0.38469 0.38974 0.39122 0.39934 0.40239 Eigenvalues --- 0.40602 0.40906 0.41083 0.41229 0.41599 Eigenvalues --- 0.42502 0.42579 0.42907 0.43118 0.43428 Eigenvalues --- 0.43625 0.43843 0.44431 0.44795 0.44931 Eigenvalues --- 0.46592 0.46837 0.47516 0.50324 0.51307 Eigenvalues --- 0.51736 0.52007 0.52215 0.52833 0.53210 Eigenvalues --- 0.53438 0.53491 0.53647 0.53751 0.53985 Eigenvalues --- 0.54149 0.54307 0.54488 0.54848 0.57752 Eigenvalues --- 0.61592 0.74695 0.87754 0.89831 0.90092 Eigenvalues --- 0.90292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-1.36371173D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.67D-08 SmlDif= 1.00D-05 RMS Error= 0.3996976720D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.35433 -0.06415 -0.47970 0.09042 0.09910 Iteration 1 RMS(Cart)= 0.00029175 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.17D-03 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53415 0.00000 0.00000 0.00000 0.00000 2.53416 R2 2.58260 0.00000 0.00000 0.00000 0.00000 2.58260 R3 2.84833 0.00000 0.00000 0.00000 0.00000 2.84833 R4 2.90576 0.00000 0.00000 0.00000 0.00000 2.90576 R5 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R6 2.69058 0.00000 0.00000 0.00001 0.00000 2.69058 R7 2.67802 0.00000 0.00000 -0.00001 0.00000 2.67802 R8 2.89894 0.00000 0.00000 0.00000 0.00000 2.89893 R9 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R10 2.66438 0.00000 0.00001 0.00000 0.00000 2.66438 R11 2.83953 0.00000 0.00000 0.00000 0.00000 2.83953 R12 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 R13 2.71608 0.00000 0.00000 0.00001 0.00000 2.71609 R14 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R15 2.71226 0.00000 0.00001 -0.00001 0.00001 2.71227 R16 1.85011 0.00000 0.00000 0.00000 0.00000 1.85011 R17 1.83331 0.00000 0.00000 0.00000 0.00000 1.83331 R18 2.54631 0.00000 -0.00001 0.00000 0.00000 2.54631 R19 2.28739 0.00000 0.00000 0.00000 0.00000 2.28739 R20 2.72512 0.00000 0.00000 0.00000 0.00001 2.72513 R21 2.06330 0.00000 0.00000 0.00000 0.00000 2.06329 R22 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R23 2.05927 0.00000 0.00000 0.00000 0.00000 2.05926 R24 2.90972 0.00000 -0.00001 0.00000 -0.00001 2.90970 R25 2.06973 0.00000 0.00001 0.00000 0.00001 2.06974 R26 2.70125 0.00000 -0.00002 0.00001 -0.00001 2.70124 R27 2.87835 0.00000 0.00000 0.00000 0.00000 2.87835 R28 2.92312 0.00000 0.00000 0.00000 0.00000 2.92312 R29 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R30 2.66734 0.00000 0.00003 0.00000 0.00003 2.66737 R31 2.68568 0.00000 -0.00002 0.00001 -0.00001 2.68567 R32 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R33 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 R34 2.68556 0.00000 0.00000 0.00000 0.00000 2.68556 R35 2.95858 0.00000 0.00000 0.00000 0.00001 2.95859 R36 2.06510 0.00000 0.00000 0.00000 0.00000 2.06510 R37 2.70642 0.00000 0.00001 0.00000 0.00000 2.70643 R38 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R39 2.71542 0.00001 0.00000 0.00002 0.00001 2.71544 R40 1.83464 0.00000 0.00000 0.00000 0.00000 1.83464 R41 1.84195 0.00000 0.00000 0.00000 0.00000 1.84195 R42 2.52595 0.00000 0.00001 0.00000 0.00001 2.52597 R43 2.29290 0.00000 0.00000 0.00000 0.00000 2.29290 R44 2.72256 0.00000 0.00000 0.00000 0.00000 2.72256 R45 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R46 2.06486 0.00000 0.00000 0.00000 0.00000 2.06487 R47 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R48 2.90175 0.00000 0.00001 0.00000 0.00001 2.90176 R49 2.07594 0.00000 0.00000 0.00000 0.00000 2.07593 R50 2.69727 0.00000 -0.00001 0.00000 -0.00001 2.69726 R51 2.87569 0.00000 0.00000 0.00000 0.00000 2.87570 R52 2.93203 0.00000 -0.00002 -0.00002 -0.00004 2.93199 R53 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R54 2.69610 0.00000 0.00001 0.00000 0.00001 2.69611 R55 2.66220 0.00000 0.00000 0.00000 0.00000 2.66220 R56 2.89210 0.00000 0.00000 0.00000 0.00000 2.89210 R57 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R58 2.67575 0.00001 0.00001 0.00002 0.00003 2.67578 R59 2.95664 0.00000 0.00000 0.00000 0.00000 2.95664 R60 2.07133 0.00000 0.00000 0.00000 0.00000 2.07134 R61 2.68429 -0.00001 0.00000 -0.00001 -0.00001 2.68428 R62 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R63 2.70150 0.00000 0.00001 0.00002 0.00003 2.70153 R64 1.83849 0.00000 -0.00001 0.00000 -0.00001 1.83848 R65 1.83849 0.00000 -0.00001 0.00000 0.00000 1.83849 R66 2.53873 0.00000 0.00000 0.00000 0.00000 2.53873 R67 2.28962 0.00000 0.00000 0.00000 0.00000 2.28962 R68 2.72632 0.00000 0.00000 0.00000 0.00000 2.72632 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R71 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R72 2.92381 0.00000 0.00000 -0.00001 -0.00001 2.92380 R73 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R74 2.70477 0.00000 0.00000 0.00000 0.00000 2.70477 R75 2.92025 0.00000 -0.00001 0.00000 -0.00002 2.92024 R76 2.91646 0.00000 0.00001 0.00000 0.00001 2.91646 R77 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R78 2.75460 0.00000 0.00000 -0.00001 -0.00001 2.75459 R79 2.59485 0.00000 0.00000 0.00000 0.00000 2.59485 R80 2.90759 0.00000 0.00000 0.00000 0.00000 2.90759 R81 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 R82 2.69107 0.00000 0.00000 0.00000 0.00000 2.69108 R83 2.90244 0.00000 0.00000 0.00000 0.00000 2.90243 R84 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R85 2.67167 0.00000 -0.00001 -0.00001 -0.00001 2.67166 R86 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R87 1.84403 0.00000 0.00000 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-0.00020 -0.54273 D147 -0.59802 0.00000 0.00005 0.00009 0.00013 -0.59789 D148 -2.70116 0.00000 0.00006 0.00009 0.00015 -2.70101 D149 1.50247 0.00000 0.00006 0.00008 0.00014 1.50260 D150 -2.49634 0.00000 -0.00015 -0.00014 -0.00030 -2.49664 D151 -0.38405 0.00000 -0.00016 -0.00016 -0.00032 -0.38437 D152 1.62827 0.00000 -0.00016 -0.00014 -0.00030 1.62797 D153 1.00244 0.00000 0.00001 0.00003 0.00004 1.00249 D154 3.08986 0.00000 0.00001 0.00002 0.00003 3.08989 D155 -1.11794 0.00000 0.00000 0.00003 0.00003 -1.11791 D156 3.04472 0.00000 0.00003 0.00005 0.00008 3.04480 D157 -1.15105 0.00000 0.00003 0.00004 0.00006 -1.15098 D158 0.92434 0.00000 0.00002 0.00005 0.00007 0.92441 D159 -1.14181 0.00000 0.00002 0.00004 0.00007 -1.14174 D160 0.94560 0.00000 0.00002 0.00003 0.00005 0.94566 D161 3.02099 0.00000 0.00001 0.00004 0.00006 3.02105 D162 1.08091 0.00000 -0.00013 -0.00015 -0.00028 1.08063 D163 -3.08429 0.00000 -0.00014 -0.00016 -0.00029 -3.08458 D164 -1.01312 0.00000 -0.00014 -0.00015 -0.00029 -1.01341 D165 -2.49301 0.00000 0.00003 0.00002 0.00004 -2.49297 D166 -0.40378 0.00000 0.00002 0.00002 0.00004 -0.40374 D167 1.69665 0.00000 0.00003 0.00002 0.00005 1.69670 D168 1.69534 0.00000 0.00004 0.00002 0.00006 1.69540 D169 -2.49862 0.00000 0.00004 0.00002 0.00006 -2.49856 D170 -0.39819 0.00000 0.00005 0.00002 0.00007 -0.39812 D171 -0.42157 0.00000 0.00003 0.00001 0.00004 -0.42153 D172 1.66766 0.00000 0.00003 0.00001 0.00004 1.66770 D173 -2.51510 0.00000 0.00003 0.00002 0.00006 -2.51504 D174 2.38589 0.00000 0.00000 -0.00002 -0.00002 2.38587 D175 0.27008 0.00000 0.00000 -0.00001 -0.00001 0.27008 D176 -1.83120 0.00000 -0.00002 -0.00001 -0.00002 -1.83122 D177 2.72179 0.00000 0.00003 0.00002 0.00005 2.72185 D178 -1.48426 0.00000 0.00002 0.00000 0.00002 -1.48424 D179 0.64173 0.00000 0.00004 0.00002 0.00005 0.64178 D180 3.10060 0.00000 0.00000 0.00000 0.00000 3.10061 D181 0.01498 0.00000 -0.00002 0.00000 -0.00001 0.01497 D182 -1.06547 0.00000 0.00000 0.00001 0.00001 -1.06545 D183 1.04149 0.00000 0.00000 0.00001 0.00001 1.04150 D184 3.12775 0.00000 0.00000 0.00001 0.00001 3.12776 D185 -2.59594 0.00000 -0.00006 -0.00012 -0.00018 -2.59612 D186 1.56706 0.00000 -0.00008 -0.00011 -0.00019 1.56687 D187 -0.51839 0.00000 -0.00007 -0.00012 -0.00019 -0.51858 D188 1.66680 0.00000 -0.00006 -0.00011 -0.00017 1.66663 D189 -0.45338 0.00000 -0.00007 -0.00011 -0.00018 -0.45356 D190 -2.53883 0.00000 -0.00007 -0.00011 -0.00018 -2.53901 D191 -0.54053 0.00000 -0.00007 -0.00014 -0.00021 -0.54074 D192 -2.66071 0.00000 -0.00009 -0.00013 -0.00022 -2.66093 D193 1.53703 0.00000 -0.00008 -0.00013 -0.00022 1.53681 D194 -0.66228 0.00000 0.00006 0.00010 0.00016 -0.66212 D195 -2.71242 0.00000 0.00008 0.00011 0.00019 -2.71223 D196 1.57128 0.00000 0.00007 0.00011 0.00018 1.57145 D197 2.44405 0.00000 -0.00002 -0.00008 -0.00010 2.44395 D198 -0.72549 0.00000 -0.00002 -0.00007 -0.00009 -0.72558 D199 -1.77210 0.00000 -0.00004 -0.00010 -0.00014 -1.77224 D200 1.34155 0.00000 -0.00004 -0.00009 -0.00013 1.34142 D201 0.20790 0.00000 -0.00003 -0.00009 -0.00012 0.20778 D202 -2.96163 0.00000 -0.00003 -0.00009 -0.00011 -2.96175 D203 1.60835 0.00000 -0.00001 0.00002 0.00001 1.60836 D204 -0.48908 0.00000 -0.00002 0.00002 0.00000 -0.48908 D205 -2.56241 0.00000 -0.00001 0.00002 0.00001 -2.56240 D206 -0.45718 0.00000 -0.00001 0.00001 0.00000 -0.45719 D207 -2.55461 0.00000 -0.00002 0.00000 -0.00002 -2.55463 D208 1.65524 0.00000 -0.00001 0.00001 -0.00001 1.65524 D209 -2.56074 0.00000 -0.00001 0.00001 0.00000 -2.56074 D210 1.62502 0.00000 -0.00002 0.00001 -0.00001 1.62501 D211 -0.44831 0.00000 -0.00001 0.00002 0.00000 -0.44831 D212 1.16391 0.00000 -0.00002 -0.00004 -0.00006 1.16385 D213 -0.92572 0.00000 -0.00002 -0.00005 -0.00007 -0.92579 D214 -2.96336 0.00000 -0.00002 -0.00006 -0.00008 -2.96343 D215 0.58237 0.00000 0.00003 0.00004 0.00006 0.58244 D216 2.71602 0.00000 0.00003 0.00003 0.00006 2.71608 D217 -1.53212 0.00000 0.00003 0.00004 0.00007 -1.53205 D218 -0.61509 0.00000 0.00000 -0.00002 -0.00002 -0.61511 D219 1.41113 0.00000 -0.00003 -0.00004 -0.00007 1.41106 D220 -2.86520 0.00000 -0.00004 -0.00004 -0.00008 -2.86528 D221 1.47540 0.00000 0.00000 -0.00002 -0.00001 1.47538 D222 -2.78157 0.00000 -0.00003 -0.00004 -0.00006 -2.78163 D223 -0.77472 0.00000 -0.00003 -0.00004 -0.00007 -0.77479 D224 -2.69683 0.00000 0.00000 -0.00001 -0.00001 -2.69684 D225 -0.67061 0.00000 -0.00003 -0.00003 -0.00006 -0.67067 D226 1.33624 0.00000 -0.00003 -0.00003 -0.00007 1.33617 D227 -2.93241 0.00000 0.00008 0.00004 0.00012 -2.93229 D228 -0.80847 0.00000 0.00007 0.00004 0.00011 -0.80836 D229 1.29411 0.00000 0.00008 0.00005 0.00013 1.29423 D230 -0.99437 0.00000 0.00004 0.00007 0.00011 -0.99426 D231 1.09226 0.00000 0.00004 0.00007 0.00011 1.09237 D232 -3.11207 0.00000 0.00004 0.00006 0.00010 -3.11197 D233 -3.01920 0.00000 0.00007 0.00008 0.00015 -3.01905 D234 -0.93257 0.00000 0.00007 0.00008 0.00015 -0.93241 D235 1.14629 0.00000 0.00007 0.00007 0.00014 1.14643 D236 1.22130 0.00000 0.00008 0.00008 0.00016 1.22146 D237 -2.97525 0.00000 0.00008 0.00008 0.00016 -2.97510 D238 -0.89640 0.00000 0.00007 0.00007 0.00014 -0.89625 D239 1.11267 0.00000 0.00004 0.00004 0.00008 1.11275 D240 -1.09703 0.00000 0.00001 0.00004 0.00006 -1.09698 D241 3.13135 0.00000 0.00002 0.00005 0.00007 3.13142 D242 -0.00634 0.00000 0.00000 0.00004 0.00004 -0.00631 D243 -3.12020 0.00000 0.00000 0.00003 0.00003 -3.12017 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-3.957166D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:53:49 2014, MaxMem= 1048576000 cpu: 4.9 (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 -7.563473 -0.163973 0.897184 2 6 0 -5.984640 0.052251 -0.864355 3 6 0 -6.663631 1.379175 -1.242046 4 6 0 -8.179392 1.206069 -1.081391 5 6 0 -8.492757 0.528881 0.222861 6 1 0 -6.455427 1.559615 -2.306616 7 1 0 -8.628127 2.208730 -1.096471 8 1 0 -9.478409 0.620457 0.666016 9 1 0 -6.359064 -0.728509 -1.537796 10 8 0 -6.274169 -0.331205 0.475913 11 8 0 -4.578313 0.062172 -1.038877 12 8 0 -6.258217 2.458565 -0.430588 13 1 0 -5.377159 2.741457 -0.750309 14 8 0 -8.617637 0.443213 -2.217966 15 1 0 -9.496862 0.087326 -2.014277 16 6 0 -7.872892 -0.791620 2.232168 17 8 0 -7.212267 -1.902836 2.612151 18 8 0 -8.695613 -0.297437 2.969778 19 6 0 -6.590910 -2.810670 1.679770 20 1 0 -6.616843 -3.782687 2.176400 21 1 0 -7.157842 -2.869606 0.745825 22 1 0 -5.561431 -2.524285 1.466142 23 6 0 -2.438251 -0.546474 -0.177527 24 6 0 -0.946201 1.260982 -0.556911 25 6 0 -1.821280 2.006274 0.478230 26 6 0 -3.302289 1.818441 0.130453 27 6 0 -3.697535 0.304822 0.068080 28 1 0 -1.926941 -0.683228 0.781353 29 1 0 -1.579807 3.076253 0.423657 30 1 0 -3.905418 2.317371 0.893031 31 1 0 -4.168525 -0.002145 0.998670 32 1 0 -0.717338 1.902543 -1.411412 33 8 0 -1.580484 0.124580 -1.103384 34 8 0 0.263180 0.922723 0.108501 35 8 0 -1.643438 1.513149 1.799150 36 1 0 -0.691591 1.552639 1.986162 37 8 0 -3.561560 2.473467 -1.116485 38 1 0 -3.656389 1.766977 -1.781279 39 6 0 -2.797097 -1.944564 -0.663926 40 8 0 -2.162453 -2.300765 -1.785117 41 8 0 -3.560897 -2.657836 -0.047428 42 6 0 -2.450573 -3.631263 -2.256740 43 1 0 -1.853088 -3.752567 -3.159892 44 1 0 -2.169689 -4.370975 -1.503163 45 1 0 -3.515472 -3.731843 -2.480321 46 6 0 2.627370 0.955940 -0.424122 47 6 0 3.635091 -0.959187 0.547772 48 6 0 2.747933 -1.747481 -0.451639 49 6 0 1.311704 -1.221093 -0.402765 50 6 0 1.265667 0.310479 -0.719144 51 1 0 3.281795 0.748788 -1.281793 52 1 0 2.746390 -2.796581 -0.127858 53 1 0 0.708007 -1.749206 -1.149819 54 1 0 1.016818 0.467151 -1.770353 55 1 0 3.599446 -1.416939 1.538831 56 8 0 3.190775 0.380743 0.754430 57 8 0 4.949729 -0.963926 0.041455 58 8 0 3.206550 -1.633034 -1.786375 59 1 0 4.098704 -2.020646 -1.804040 60 8 0 0.821327 -1.495386 0.901841 61 1 0 0.348392 -0.692975 1.182868 62 6 0 2.531234 2.470232 -0.308325 63 8 0 3.349036 2.974169 0.630861 64 8 0 1.830737 3.138895 -1.036477 65 6 0 3.339253 4.412007 0.748916 66 1 0 3.661465 4.872018 -0.188181 67 1 0 2.335237 4.764705 0.995785 68 1 0 4.037190 4.640043 1.553924 69 6 0 7.257524 -1.656166 0.278409 70 6 0 7.522848 0.537505 -0.708523 71 6 0 6.796336 1.269655 0.439515 72 6 0 6.404159 0.298663 1.566795 73 6 0 6.014546 -1.070209 0.989399 74 1 0 7.822505 -2.238926 1.015191 75 1 0 5.888460 1.737124 0.034658 76 1 0 7.300097 0.144470 2.179517 77 1 0 5.708493 -1.743365 1.798435 78 1 0 6.801127 0.220413 -1.470041 79 8 0 8.172507 -0.656476 -0.182081 80 8 0 8.478870 1.309743 -1.321041 81 1 0 8.857348 1.884440 -0.629161 82 8 0 7.680069 2.271543 0.932640 83 1 0 7.304704 2.596734 1.766961 84 8 0 5.443797 0.875446 2.429233 85 1 0 4.628572 1.036717 1.910783 86 6 0 6.898556 -2.623216 -0.872233 87 8 0 7.687802 -2.486158 -1.947272 88 8 0 6.014588 -3.445354 -0.805020 89 1 0 8.327237 -1.769430 -1.736411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1353849 0.0220744 0.0207909 Leave Link 202 at Sat Mar 29 14:53:49 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 7739.5317747649 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 14:53:49 2014, MaxMem= 1048576000 cpu: 0.3 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:53:54 2014, MaxMem= 1048576000 cpu: 40.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:53:54 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.chk" B after Tr= 0.000010 -0.000034 0.000025 Rot= 1.000000 0.000009 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 14:53:58 2014, MaxMem= 1048576000 cpu: 30.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96975400906 DIIS: error= 9.26D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96975400906 IErMin= 1 ErrMin= 9.26D-06 ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=8.25D-05 OVMax= 1.16D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 E= -2856.96975449935 Delta-E= -0.000000490294 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96975449935 IErMin= 2 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.105D+01 Coeff: -0.547D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=1.64D-05 DE=-4.90D-07 OVMax= 2.07D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 1.06D+00 E= -2856.96975450043 Delta-E= -0.000000001084 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96975450043 IErMin= 2 ErrMin= 1.28D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-09 BMatP= 5.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.620D+00 0.426D+00 Coeff: -0.457D-01 0.620D+00 0.426D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.21D-05 DE=-1.08D-09 OVMax= 1.47D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 1.08D+00 4.91D-01 E= -2856.96975450662 Delta-E= -0.000000006190 Rises=F Damp=F DIIS: error= 5.99D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975450662 IErMin= 4 ErrMin= 5.99D-07 ErrMax= 5.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 5.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.190D+00 0.218D+00 0.608D+00 Coeff: -0.160D-01 0.190D+00 0.218D+00 0.608D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=3.86D-06 DE=-6.19D-09 OVMax= 5.94D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 1.08D+00 5.33D-01 7.49D-01 E= -2856.96975450709 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975450709 IErMin= 5 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 4.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-02 0.607D-01 0.985D-01 0.393D+00 0.453D+00 Coeff: -0.572D-02 0.607D-01 0.985D-01 0.393D+00 0.453D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.48D-06 DE=-4.62D-10 OVMax= 2.80D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.45D-09 CP: 1.00D+00 1.09D+00 5.40D-01 8.09D-01 6.19D-01 E= -2856.96975450696 Delta-E= 0.000000000124 Rises=F Damp=F DIIS: error= 7.68D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2856.96975450709 IErMin= 6 ErrMin= 7.68D-08 ErrMax= 7.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-03 0.323D-03 0.171D-01 0.112D+00 0.242D+00 0.629D+00 Coeff: -0.402D-03 0.323D-03 0.171D-01 0.112D+00 0.242D+00 0.629D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.83D-09 MaxDP=4.41D-07 DE= 1.24D-10 OVMax= 5.94D-07 SCF Done: E(RB3LYP) = -2856.96975451 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0086 KE= 2.832477873014D+03 PE=-2.217121451998D+04 EE= 8.742235117699D+03 Leave Link 502 at Sat Mar 29 14:56:32 2014, MaxMem= 1048576000 cpu: 1224.5 (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 14:56:32 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 14:56:32 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:57:46 2014, MaxMem= 1048576000 cpu: 588.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.61144142D+00 6.50494634D-01-5.88960293D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001138 0.000001635 0.000000977 2 6 0.000001849 -0.000000942 -0.000000942 3 6 0.000000629 0.000001796 0.000002862 4 6 0.000002963 0.000003758 0.000005143 5 6 -0.000001190 0.000002271 -0.000001869 6 1 0.000000009 0.000001398 -0.000001754 7 1 0.000000695 0.000001488 -0.000001908 8 1 0.000000193 0.000002351 -0.000000225 9 1 -0.000000209 0.000000394 0.000000613 10 8 -0.000001906 0.000000685 -0.000001150 11 8 0.000001781 0.000006686 0.000001210 12 8 -0.000003083 0.000000180 -0.000004812 13 1 0.000002897 0.000002494 0.000001611 14 8 -0.000002914 0.000001922 -0.000004663 15 1 0.000001637 0.000000400 0.000000649 16 6 -0.000000798 0.000001874 -0.000001758 17 8 0.000000842 0.000003084 0.000000566 18 8 -0.000000573 0.000001707 -0.000000211 19 6 -0.000002420 0.000001285 0.000001064 20 1 -0.000000827 0.000001823 0.000000247 21 1 -0.000000295 0.000001680 -0.000000991 22 1 -0.000000397 0.000001510 -0.000000641 23 6 -0.000002731 -0.000001159 0.000000941 24 6 -0.000009858 -0.000003006 -0.000009443 25 6 0.000001633 0.000001576 0.000003537 26 6 -0.000000363 -0.000001135 0.000000937 27 6 -0.000001191 0.000000125 -0.000002657 28 1 0.000000353 0.000000596 -0.000000532 29 1 0.000000481 0.000000524 -0.000001067 30 1 -0.000000613 0.000000677 -0.000000380 31 1 0.000000488 0.000001572 0.000000307 32 1 0.000001205 0.000000120 0.000000651 33 8 0.000004681 0.000005284 0.000000922 34 8 -0.000001217 0.000002764 0.000008181 35 8 0.000002189 0.000000453 -0.000001187 36 1 -0.000002847 0.000000641 -0.000001762 37 8 0.000001677 -0.000000430 -0.000000995 38 1 0.000001291 -0.000000011 -0.000000534 39 6 0.000004061 -0.000000807 0.000003601 40 8 -0.000001125 0.000000813 -0.000000622 41 8 -0.000003642 0.000001368 -0.000000946 42 6 -0.000000619 -0.000000167 0.000000091 43 1 -0.000000566 -0.000000006 0.000000213 44 1 -0.000000920 0.000000131 0.000000629 45 1 -0.000000833 0.000000555 0.000000304 46 6 -0.000003573 -0.000002222 -0.000000405 47 6 -0.000002100 -0.000001713 -0.000000607 48 6 -0.000001326 -0.000001999 0.000008662 49 6 -0.000003201 0.000000739 0.000004730 50 6 0.000010093 -0.000004317 -0.000006243 51 1 0.000000193 -0.000001139 -0.000000321 52 1 -0.000001133 -0.000000554 -0.000001062 53 1 -0.000001135 0.000000224 -0.000000481 54 1 -0.000001334 0.000000271 0.000001136 55 1 -0.000000644 -0.000000750 0.000000015 56 8 0.000001715 0.000000053 0.000000049 57 8 0.000000442 0.000000076 -0.000000019 58 8 0.000001426 -0.000001338 -0.000005949 59 1 -0.000000380 -0.000000888 0.000001364 60 8 0.000002789 -0.000004139 -0.000001532 61 1 -0.000000256 0.000002663 -0.000001969 62 6 0.000001561 0.000001423 0.000002047 63 8 -0.000000091 -0.000000974 -0.000001340 64 8 0.000000953 -0.000000562 -0.000000737 65 6 0.000001425 -0.000000758 -0.000000530 66 1 0.000000981 -0.000000758 -0.000000583 67 1 0.000000725 -0.000000413 -0.000000213 68 1 0.000000988 -0.000000712 -0.000000192 69 6 -0.000002346 -0.000000932 0.000002750 70 6 0.000002786 -0.000002906 0.000000184 71 6 0.000000814 -0.000000431 0.000000284 72 6 -0.000000410 -0.000001537 0.000001401 73 6 0.000002709 -0.000002834 -0.000000269 74 1 0.000000019 -0.000001915 0.000000817 75 1 0.000000237 -0.000001502 0.000000878 76 1 -0.000000343 -0.000001886 0.000000527 77 1 -0.000000704 -0.000001085 0.000000584 78 1 0.000000529 -0.000001545 -0.000000227 79 8 -0.000001066 0.000000485 0.000000057 80 8 0.000000011 -0.000002214 -0.000000849 81 1 0.000000442 -0.000002225 0.000000650 82 8 0.000000135 -0.000002219 0.000000645 83 1 0.000000221 -0.000001140 -0.000000285 84 8 0.000000125 0.000000616 -0.000000833 85 1 -0.000000297 -0.000001068 0.000001620 86 6 -0.000004661 -0.000002461 0.000002208 87 8 0.000001111 -0.000003099 -0.000001653 88 8 0.000001379 -0.000000795 0.000000716 89 1 -0.000000359 -0.000001477 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010093 RMS 0.000002191 Leave Link 716 at Sat Mar 29 14:57:46 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 0.000009301 RMS 0.000001058 Search for a local minimum. Step number 69 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10577D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 45 48 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -5.83D-09 DEPred=-3.96D-09 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.54D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 -1 1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 ITU= -1 1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00078 0.00191 0.00231 0.00290 0.00331 Eigenvalues --- 0.00395 0.00420 0.00494 0.00567 0.00647 Eigenvalues --- 0.00730 0.00765 0.00844 0.00872 0.00931 Eigenvalues --- 0.01107 0.01147 0.01235 0.01267 0.01289 Eigenvalues --- 0.01307 0.01427 0.01433 0.01490 0.01528 Eigenvalues --- 0.01584 0.01600 0.01669 0.01735 0.01872 Eigenvalues --- 0.01969 0.02157 0.02190 0.02226 0.02325 Eigenvalues --- 0.02399 0.02484 0.02867 0.03097 0.03200 Eigenvalues --- 0.03423 0.03485 0.03821 0.03868 0.03898 Eigenvalues --- 0.04283 0.04349 0.04415 0.04488 0.04581 Eigenvalues --- 0.04684 0.04695 0.04794 0.04829 0.04883 Eigenvalues --- 0.04921 0.05024 0.05039 0.05076 0.05128 Eigenvalues --- 0.05218 0.05275 0.05376 0.05459 0.05505 Eigenvalues --- 0.05575 0.05757 0.05795 0.05917 0.05951 Eigenvalues --- 0.06047 0.06064 0.06252 0.06406 0.06514 Eigenvalues --- 0.06549 0.06630 0.06738 0.06784 0.06927 Eigenvalues --- 0.07072 0.07142 0.07169 0.07272 0.07405 Eigenvalues --- 0.07473 0.07559 0.07744 0.08061 0.08234 Eigenvalues --- 0.08678 0.08804 0.08868 0.09400 0.09492 Eigenvalues --- 0.09831 0.09993 0.10081 0.10241 0.10244 Eigenvalues --- 0.10557 0.10692 0.10700 0.10754 0.11358 Eigenvalues --- 0.11577 0.11629 0.12403 0.12690 0.13457 Eigenvalues --- 0.13765 0.15075 0.15728 0.15797 0.15955 Eigenvalues --- 0.15977 0.15987 0.15992 0.16005 0.16009 Eigenvalues --- 0.16011 0.16015 0.16046 0.16059 0.16099 Eigenvalues --- 0.16143 0.16200 0.16275 0.16308 0.16478 Eigenvalues --- 0.16618 0.16693 0.17060 0.17314 0.17438 Eigenvalues --- 0.17716 0.18312 0.18491 0.18709 0.19020 Eigenvalues --- 0.19322 0.19623 0.20212 0.20304 0.20600 Eigenvalues --- 0.20939 0.21228 0.21664 0.22103 0.23141 Eigenvalues --- 0.23502 0.23893 0.24285 0.24360 0.24571 Eigenvalues --- 0.24855 0.25000 0.25032 0.25113 0.25194 Eigenvalues --- 0.25356 0.25452 0.25647 0.26432 0.26781 Eigenvalues --- 0.27033 0.27165 0.27403 0.27572 0.27703 Eigenvalues --- 0.28040 0.28305 0.28419 0.28716 0.28885 Eigenvalues --- 0.29511 0.29725 0.29982 0.30277 0.30372 Eigenvalues --- 0.30460 0.30544 0.30603 0.30626 0.30674 Eigenvalues --- 0.30682 0.30802 0.30866 0.30886 0.30907 Eigenvalues --- 0.30944 0.30986 0.31152 0.31165 0.31207 Eigenvalues --- 0.31336 0.31412 0.31630 0.31686 0.31742 Eigenvalues --- 0.31791 0.31880 0.31934 0.31940 0.31949 Eigenvalues --- 0.31989 0.32348 0.32684 0.33194 0.33523 Eigenvalues --- 0.33601 0.34206 0.34953 0.36528 0.37172 Eigenvalues --- 0.38635 0.38970 0.39362 0.40084 0.40401 Eigenvalues --- 0.40619 0.40912 0.41133 0.41241 0.41605 Eigenvalues --- 0.42530 0.42885 0.42984 0.43102 0.43232 Eigenvalues --- 0.43556 0.43872 0.44185 0.44607 0.44880 Eigenvalues --- 0.46593 0.46867 0.47488 0.50041 0.51314 Eigenvalues --- 0.51773 0.52154 0.52336 0.52845 0.52945 Eigenvalues --- 0.53256 0.53462 0.53592 0.53748 0.53836 Eigenvalues --- 0.54131 0.54379 0.54541 0.54886 0.56715 Eigenvalues --- 0.61588 0.74535 0.87742 0.89711 0.90153 Eigenvalues --- 0.90308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-1.03423056D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.13D-08 SmlDif= 1.00D-05 RMS Error= 0.3025238589D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.30578 -0.00611 -0.49155 0.08823 0.10364 Iteration 1 RMS(Cart)= 0.00017408 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.23D-03 DCOld= 1.00D+10 DXMaxT= 1.81D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53416 0.00000 0.00000 0.00000 0.00000 2.53416 R2 2.58260 0.00000 0.00000 0.00000 0.00000 2.58260 R3 2.84833 0.00000 0.00000 0.00000 0.00000 2.84833 R4 2.90576 0.00000 0.00000 0.00000 0.00000 2.90577 R5 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R6 2.69058 0.00000 0.00000 0.00000 0.00000 2.69058 R7 2.67802 0.00000 0.00000 0.00000 0.00000 2.67802 R8 2.89893 0.00000 0.00000 0.00000 0.00000 2.89893 R9 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R10 2.66438 0.00000 0.00000 0.00000 0.00000 2.66438 R11 2.83953 0.00000 0.00000 0.00000 0.00000 2.83953 R12 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 R13 2.71609 0.00000 0.00001 0.00000 0.00001 2.71610 R14 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R15 2.71227 0.00000 0.00000 -0.00001 0.00000 2.71226 R16 1.85011 0.00000 0.00000 0.00000 0.00000 1.85011 R17 1.83331 0.00000 0.00000 0.00000 0.00000 1.83331 R18 2.54631 0.00000 0.00000 0.00000 0.00000 2.54630 R19 2.28739 0.00000 0.00000 0.00000 0.00000 2.28739 R20 2.72513 0.00000 0.00001 0.00000 0.00000 2.72513 R21 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R22 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R23 2.05926 0.00000 0.00000 0.00000 0.00000 2.05926 R24 2.90970 0.00000 -0.00001 0.00000 0.00000 2.90970 R25 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R26 2.70124 0.00000 0.00000 0.00001 0.00000 2.70124 R27 2.87835 0.00000 0.00000 0.00000 0.00000 2.87835 R28 2.92312 0.00000 0.00001 0.00000 0.00001 2.92312 R29 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R30 2.66737 -0.00001 0.00001 -0.00001 0.00000 2.66737 R31 2.68567 0.00001 0.00000 0.00001 0.00001 2.68567 R32 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R33 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 R34 2.68556 0.00000 -0.00001 0.00000 -0.00001 2.68555 R35 2.95859 0.00000 0.00000 -0.00001 -0.00001 2.95858 R36 2.06510 0.00000 0.00000 0.00000 0.00000 2.06510 R37 2.70643 0.00000 0.00001 0.00000 0.00000 2.70643 R38 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R39 2.71544 0.00001 0.00002 0.00001 0.00003 2.71546 R40 1.83464 0.00000 0.00000 0.00000 0.00000 1.83463 R41 1.84195 0.00000 0.00000 0.00000 0.00000 1.84195 R42 2.52597 0.00000 0.00001 0.00000 0.00001 2.52597 R43 2.29290 0.00000 0.00000 0.00000 0.00000 2.29290 R44 2.72256 0.00000 0.00000 0.00000 0.00000 2.72256 R45 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R46 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R47 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R48 2.90176 0.00000 0.00000 0.00000 0.00000 2.90175 R49 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 R50 2.69726 0.00000 -0.00001 0.00000 0.00000 2.69725 R51 2.87570 0.00000 0.00000 0.00000 0.00001 2.87570 R52 2.93199 0.00000 -0.00002 0.00000 -0.00003 2.93196 R53 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R54 2.69611 0.00000 0.00000 0.00000 0.00001 2.69612 R55 2.66220 0.00000 0.00000 0.00000 0.00000 2.66221 R56 2.89210 0.00000 0.00001 0.00000 0.00000 2.89210 R57 2.07479 0.00000 0.00000 0.00000 0.00000 2.07478 R58 2.67578 0.00001 0.00001 0.00001 0.00002 2.67580 R59 2.95664 0.00000 0.00000 0.00000 0.00000 2.95664 R60 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R61 2.68428 0.00000 -0.00001 -0.00001 -0.00001 2.68426 R62 2.06276 0.00000 0.00000 0.00000 0.00000 2.06275 R63 2.70153 0.00000 0.00001 0.00001 0.00002 2.70156 R64 1.83848 0.00000 0.00000 0.00000 -0.00001 1.83847 R65 1.83849 0.00000 0.00000 0.00000 0.00000 1.83849 R66 2.53873 0.00000 0.00000 0.00000 0.00000 2.53873 R67 2.28962 0.00000 0.00000 0.00000 0.00000 2.28962 R68 2.72632 0.00000 0.00000 0.00000 0.00000 2.72633 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R71 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R72 2.92380 0.00000 0.00000 -0.00001 -0.00001 2.92378 R73 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R74 2.70477 0.00000 0.00000 0.00000 0.00000 2.70477 R75 2.92024 0.00000 -0.00001 0.00000 -0.00001 2.92023 R76 2.91646 0.00000 0.00001 0.00001 0.00001 2.91647 R77 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R78 2.75459 0.00000 0.00000 -0.00001 -0.00001 2.75458 R79 2.59485 0.00000 0.00000 0.00000 0.00000 2.59485 R80 2.90759 0.00000 0.00000 0.00000 0.00000 2.90759 R81 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 R82 2.69108 0.00000 0.00000 0.00000 0.00000 2.69108 R83 2.90243 0.00000 0.00000 0.00000 0.00000 2.90244 R84 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R85 2.67166 0.00000 0.00000 0.00000 0.00000 2.67165 R86 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R87 1.84403 0.00000 0.00000 0.00000 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-0.54288 D147 -0.59789 0.00000 0.00005 0.00005 0.00010 -0.59779 D148 -2.70101 0.00000 0.00006 0.00006 0.00012 -2.70089 D149 1.50260 0.00000 0.00005 0.00007 0.00012 1.50272 D150 -2.49664 0.00000 -0.00009 -0.00008 -0.00017 -2.49681 D151 -0.38437 0.00000 -0.00009 -0.00009 -0.00018 -0.38455 D152 1.62797 0.00000 -0.00009 -0.00009 -0.00018 1.62779 D153 1.00249 0.00000 0.00001 0.00002 0.00003 1.00252 D154 3.08989 0.00000 0.00001 0.00002 0.00002 3.08991 D155 -1.11791 0.00000 0.00001 0.00002 0.00003 -1.11788 D156 3.04480 0.00000 0.00003 0.00003 0.00006 3.04486 D157 -1.15098 0.00000 0.00002 0.00003 0.00005 -1.15094 D158 0.92441 0.00000 0.00002 0.00003 0.00005 0.92446 D159 -1.14174 0.00000 0.00002 0.00002 0.00004 -1.14170 D160 0.94566 0.00000 0.00001 0.00002 0.00004 0.94569 D161 3.02105 0.00000 0.00002 0.00002 0.00004 3.02109 D162 1.08063 0.00000 -0.00009 -0.00008 -0.00017 1.08046 D163 -3.08458 0.00000 -0.00009 -0.00009 -0.00018 -3.08476 D164 -1.01341 0.00000 -0.00010 -0.00008 -0.00018 -1.01359 D165 -2.49297 0.00000 0.00004 0.00000 0.00003 -2.49294 D166 -0.40374 0.00000 0.00003 0.00000 0.00003 -0.40371 D167 1.69670 0.00000 0.00005 0.00000 0.00005 1.69676 D168 1.69540 0.00000 0.00005 -0.00001 0.00004 1.69544 D169 -2.49856 0.00000 0.00004 0.00000 0.00004 -2.49852 D170 -0.39812 0.00000 0.00006 0.00000 0.00006 -0.39806 D171 -0.42153 0.00000 0.00003 -0.00001 0.00003 -0.42150 D172 1.66770 0.00000 0.00003 0.00000 0.00003 1.66772 D173 -2.51504 0.00000 0.00005 0.00000 0.00005 -2.51500 D174 2.38587 0.00000 0.00000 -0.00001 -0.00001 2.38586 D175 0.27008 0.00000 0.00001 -0.00001 0.00000 0.27007 D176 -1.83122 0.00000 -0.00001 -0.00001 -0.00001 -1.83124 D177 2.72185 0.00000 0.00002 0.00000 0.00001 2.72186 D178 -1.48424 0.00000 0.00001 -0.00001 0.00000 -1.48424 D179 0.64178 0.00000 0.00002 0.00000 0.00002 0.64180 D180 3.10061 0.00000 0.00000 0.00000 0.00000 3.10061 D181 0.01497 0.00000 -0.00001 0.00000 -0.00001 0.01496 D182 -1.06545 0.00000 0.00001 0.00001 0.00002 -1.06543 D183 1.04150 0.00000 0.00001 0.00001 0.00002 1.04153 D184 3.12776 0.00000 0.00001 0.00001 0.00002 3.12778 D185 -2.59612 0.00000 -0.00005 -0.00005 -0.00010 -2.59622 D186 1.56687 0.00000 -0.00005 -0.00006 -0.00011 1.56676 D187 -0.51858 0.00000 -0.00005 -0.00006 -0.00011 -0.51869 D188 1.66663 0.00000 -0.00004 -0.00005 -0.00010 1.66654 D189 -0.45356 0.00000 -0.00004 -0.00006 -0.00011 -0.45367 D190 -2.53901 0.00000 -0.00005 -0.00006 -0.00011 -2.53911 D191 -0.54074 0.00000 -0.00005 -0.00006 -0.00012 -0.54085 D192 -2.66093 0.00000 -0.00006 -0.00007 -0.00013 -2.66106 D193 1.53681 0.00000 -0.00006 -0.00007 -0.00013 1.53668 D194 -0.66212 0.00000 0.00003 0.00006 0.00010 -0.66202 D195 -2.71223 0.00000 0.00004 0.00006 0.00011 -2.71213 D196 1.57145 0.00000 0.00004 0.00006 0.00010 1.57156 D197 2.44395 0.00000 -0.00001 -0.00004 -0.00005 2.44390 D198 -0.72558 0.00000 0.00000 -0.00006 -0.00006 -0.72564 D199 -1.77224 0.00000 -0.00002 -0.00006 -0.00007 -1.77231 D200 1.34142 0.00000 -0.00001 -0.00007 -0.00008 1.34134 D201 0.20778 0.00000 -0.00002 -0.00005 -0.00007 0.20771 D202 -2.96175 0.00000 -0.00001 -0.00007 -0.00008 -2.96183 D203 1.60836 0.00000 0.00000 0.00000 0.00000 1.60836 D204 -0.48908 0.00000 -0.00001 0.00001 0.00000 -0.48908 D205 -2.56240 0.00000 0.00000 0.00001 0.00000 -2.56240 D206 -0.45719 0.00000 0.00000 0.00000 0.00000 -0.45719 D207 -2.55463 0.00000 -0.00001 0.00000 -0.00001 -2.55463 D208 1.65524 0.00000 -0.00001 0.00001 0.00000 1.65523 D209 -2.56074 0.00000 0.00000 0.00000 0.00000 -2.56074 D210 1.62501 0.00000 -0.00001 0.00000 -0.00001 1.62500 D211 -0.44831 0.00000 -0.00001 0.00000 0.00000 -0.44832 D212 1.16385 0.00000 -0.00001 -0.00003 -0.00004 1.16380 D213 -0.92579 0.00000 -0.00001 -0.00004 -0.00005 -0.92583 D214 -2.96343 0.00000 -0.00001 -0.00003 -0.00004 -2.96348 D215 0.58244 0.00000 0.00001 0.00003 0.00004 0.58247 D216 2.71608 0.00000 0.00001 0.00003 0.00003 2.71611 D217 -1.53205 0.00000 0.00001 0.00002 0.00004 -1.53201 D218 -0.61511 0.00000 -0.00001 0.00000 -0.00001 -0.61511 D219 1.41106 0.00000 -0.00002 -0.00002 -0.00004 1.41103 D220 -2.86528 0.00000 -0.00002 -0.00003 -0.00005 -2.86533 D221 1.47538 0.00000 0.00000 0.00000 0.00000 1.47538 D222 -2.78163 0.00000 -0.00001 -0.00002 -0.00003 -2.78167 D223 -0.77479 0.00000 -0.00001 -0.00003 -0.00004 -0.77483 D224 -2.69684 0.00000 0.00000 -0.00001 -0.00001 -2.69685 D225 -0.67067 0.00000 -0.00001 -0.00003 -0.00004 -0.67071 D226 1.33617 0.00000 -0.00001 -0.00004 -0.00005 1.33612 D227 -2.93229 0.00000 0.00003 0.00002 0.00005 -2.93224 D228 -0.80836 0.00000 0.00002 0.00003 0.00005 -0.80831 D229 1.29423 0.00000 0.00003 0.00002 0.00005 1.29428 D230 -0.99426 0.00000 0.00003 0.00002 0.00006 -0.99420 D231 1.09237 0.00000 0.00003 0.00003 0.00006 1.09243 D232 -3.11197 0.00000 0.00003 0.00002 0.00005 -3.11192 D233 -3.01905 0.00000 0.00004 0.00004 0.00008 -3.01896 D234 -0.93241 0.00000 0.00004 0.00004 0.00008 -0.93233 D235 1.14643 0.00000 0.00004 0.00004 0.00008 1.14651 D236 1.22146 0.00000 0.00004 0.00005 0.00009 1.22154 D237 -2.97510 0.00000 0.00004 0.00005 0.00009 -2.97501 D238 -0.89625 0.00000 0.00004 0.00004 0.00008 -0.89617 D239 1.11275 0.00000 0.00004 0.00002 0.00007 1.11282 D240 -1.09698 0.00000 0.00004 0.00001 0.00005 -1.09693 D241 3.13142 0.00000 0.00004 0.00002 0.00006 3.13148 D242 -0.00631 0.00000 -0.00001 0.00001 0.00000 -0.00631 D243 -3.12017 0.00000 -0.00002 0.00003 0.00001 -3.12016 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.262557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.341 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3667 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5073 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5377 -DE/DX = 0.0 ! ! R5 R(2,9) 1.097 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4238 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4171 -DE/DX = 0.0 ! ! R8 R(3,4) 1.534 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4099 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5026 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0986 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4373 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0846 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4353 -DE/DX = 0.0 ! ! R16 R(12,13) 0.979 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9701 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3474 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2104 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4421 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0918 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0941 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0897 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5397 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0953 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4294 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5232 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5468 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0928 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4115 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4212 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5328 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0982 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4211 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5656 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0928 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4322 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0872 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4369 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9708 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9747 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3367 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2133 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4407 -DE/DX = 0.0 ! ! R45 R(42,43) 1.0897 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0927 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0928 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5355 -DE/DX = 0.0 ! ! R49 R(46,51) 1.0985 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4273 -DE/DX = 0.0 ! ! R51 R(46,62) 1.5218 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5515 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0922 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4267 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4088 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5304 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0979 -DE/DX = 0.0 ! ! R58 R(48,58) 1.416 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5646 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0961 -DE/DX = 0.0 ! ! R61 R(49,60) 1.4205 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0916 -DE/DX = 0.0 ! ! R63 R(57,73) 1.4296 -DE/DX = 0.0 ! ! R64 R(58,59) 0.9729 -DE/DX = 0.0 ! ! R65 R(60,61) 0.9729 -DE/DX = 0.0 ! ! R66 R(62,63) 1.3434 -DE/DX = 0.0 ! ! R67 R(62,64) 1.2116 -DE/DX = 0.0 ! ! R68 R(63,65) 1.4427 -DE/DX = 0.0 ! ! R69 R(65,66) 1.0925 -DE/DX = 0.0 ! ! R70 R(65,67) 1.0924 -DE/DX = 0.0 ! ! R71 R(65,68) 1.0896 -DE/DX = 0.0 ! ! R72 R(69,73) 1.5472 -DE/DX = 0.0 ! ! R73 R(69,74) 1.0962 -DE/DX = 0.0 ! ! R74 R(69,79) 1.4313 -DE/DX = 0.0 ! ! R75 R(69,86) 1.5453 -DE/DX = 0.0 ! ! R76 R(70,71) 1.5433 -DE/DX = 0.0 ! ! R77 R(70,78) 1.0961 -DE/DX = 0.0 ! ! R78 R(70,79) 1.4577 -DE/DX = 0.0 ! ! R79 R(70,80) 1.3731 -DE/DX = 0.0 ! ! R80 R(71,72) 1.5386 -DE/DX = 0.0 ! ! R81 R(71,75) 1.0985 -DE/DX = 0.0 ! ! R82 R(71,82) 1.4241 -DE/DX = 0.0 ! ! R83 R(72,73) 1.5359 -DE/DX = 0.0 ! ! R84 R(72,76) 1.0963 -DE/DX = 0.0 ! ! R85 R(72,84) 1.4138 -DE/DX = 0.0 ! ! R86 R(73,77) 1.0961 -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) 0.9795 -DE/DX = 0.0 ! ! R90 R(86,87) 1.3407 -DE/DX = 0.0 ! ! R91 R(86,88) 1.2091 -DE/DX = 0.0 ! ! R92 R(87,89) 0.9834 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.1921 -DE/DX = 0.0 ! ! A2 A(5,1,16) 121.2154 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.5651 -DE/DX = 0.0 ! ! A4 A(3,2,9) 108.2214 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.9521 -DE/DX = 0.0 ! ! A6 A(3,2,11) 113.6977 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.4699 -DE/DX = 0.0 ! ! A8 A(9,2,11) 105.5515 -DE/DX = 0.0 ! ! A9 A(10,2,11) 108.6393 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.2527 -DE/DX = 0.0 ! ! A11 A(2,3,6) 107.2047 -DE/DX = 0.0 ! ! A12 A(2,3,12) 113.098 -DE/DX = 0.0 ! ! A13 A(4,3,6) 107.8774 -DE/DX = 0.0 ! ! A14 A(4,3,12) 108.073 -DE/DX = 0.0 ! ! A15 A(6,3,12) 112.1548 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.3538 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.4075 -DE/DX = 0.0 ! ! A18 A(3,4,14) 106.1619 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.758 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.5566 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.4268 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.6543 -DE/DX = 0.0 ! ! A23 A(1,5,8) 117.9001 -DE/DX = 0.0 ! ! A24 A(4,5,8) 120.4067 -DE/DX = 0.0 ! ! A25 A(1,10,2) 116.683 -DE/DX = 0.0 ! ! A26 A(2,11,27) 121.0097 -DE/DX = 0.0 ! ! A27 A(3,12,13) 106.9792 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.7587 -DE/DX = 0.0 ! ! A29 A(1,16,17) 119.507 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.6134 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.8734 -DE/DX = 0.0 ! ! A32 A(16,17,19) 123.2357 -DE/DX = 0.0 ! ! A33 A(17,19,20) 104.8399 -DE/DX = 0.0 ! ! A34 A(17,19,21) 111.2564 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.6147 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.1473 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.2167 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.6535 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.1309 -DE/DX = 0.0 ! ! A40 A(27,23,33) 109.5443 -DE/DX = 0.0 ! ! A41 A(27,23,39) 111.4532 -DE/DX = 0.0 ! ! A42 A(28,23,33) 110.2144 -DE/DX = 0.0 ! ! A43 A(28,23,39) 105.959 -DE/DX = 0.0 ! ! A44 A(33,23,39) 111.4349 -DE/DX = 0.0 ! ! A45 A(25,24,32) 111.0321 -DE/DX = 0.0 ! ! A46 A(25,24,33) 113.1272 -DE/DX = 0.0 ! ! A47 A(25,24,34) 106.425 -DE/DX = 0.0 ! ! A48 A(32,24,33) 105.31 -DE/DX = 0.0 ! ! A49 A(32,24,34) 109.1252 -DE/DX = 0.0 ! ! A50 A(33,24,34) 111.8414 -DE/DX = 0.0 ! ! A51 A(24,25,26) 109.6162 -DE/DX = 0.0 ! ! A52 A(24,25,29) 108.1662 -DE/DX = 0.0 ! ! A53 A(24,25,35) 112.5831 -DE/DX = 0.0 ! ! A54 A(26,25,29) 108.6959 -DE/DX = 0.0 ! ! A55 A(26,25,35) 106.8144 -DE/DX = 0.0 ! ! A56 A(29,25,35) 110.8997 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.8035 -DE/DX = 0.0 ! ! A58 A(25,26,30) 108.601 -DE/DX = 0.0 ! ! A59 A(25,26,37) 108.4456 -DE/DX = 0.0 ! ! A60 A(27,26,30) 109.2606 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.2098 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.3876 -DE/DX = 0.0 ! ! A63 A(11,27,23) 106.5823 -DE/DX = 0.0 ! ! A64 A(11,27,26) 110.4321 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.2773 -DE/DX = 0.0 ! ! A66 A(23,27,26) 109.5362 -DE/DX = 0.0 ! ! A67 A(23,27,31) 109.5559 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.379 -DE/DX = 0.0 ! ! A69 A(23,33,24) 113.3811 -DE/DX = 0.0 ! ! A70 A(24,34,50) 115.1765 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.7155 -DE/DX = 0.0 ! ! A72 A(26,37,38) 106.2561 -DE/DX = 0.0 ! ! A73 A(23,39,40) 113.6155 -DE/DX = 0.0 ! ! A74 A(23,39,41) 121.7111 -DE/DX = 0.0 ! ! A75 A(40,39,41) 124.6395 -DE/DX = 0.0 ! ! A76 A(39,40,42) 115.1965 -DE/DX = 0.0 ! ! A77 A(40,42,43) 105.3355 -DE/DX = 0.0 ! ! A78 A(40,42,44) 110.3657 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.2956 -DE/DX = 0.0 ! ! A80 A(43,42,44) 110.8117 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.7635 -DE/DX = 0.0 ! ! A82 A(44,42,45) 109.2265 -DE/DX = 0.0 ! ! A83 A(50,46,51) 107.3984 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.8334 -DE/DX = 0.0 ! ! A85 A(50,46,62) 112.1408 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.4825 -DE/DX = 0.0 ! ! A87 A(51,46,62) 106.5404 -DE/DX = 0.0 ! ! A88 A(56,46,62) 111.2918 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.6635 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.1037 -DE/DX = 0.0 ! ! A91 A(48,47,57) 107.4797 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.5962 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.8026 -DE/DX = 0.0 ! ! A94 A(56,47,57) 110.2325 -DE/DX = 0.0 ! ! A95 A(47,48,49) 109.9546 -DE/DX = 0.0 ! ! A96 A(47,48,52) 107.2368 -DE/DX = 0.0 ! ! A97 A(47,48,58) 112.3911 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.5368 -DE/DX = 0.0 ! ! A99 A(49,48,58) 107.8338 -DE/DX = 0.0 ! ! A100 A(52,48,58) 110.8346 -DE/DX = 0.0 ! ! A101 A(48,49,50) 110.9678 -DE/DX = 0.0 ! ! A102 A(48,49,53) 109.2313 -DE/DX = 0.0 ! ! A103 A(48,49,60) 106.6718 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.5189 -DE/DX = 0.0 ! ! A105 A(50,49,60) 111.3823 -DE/DX = 0.0 ! ! A106 A(53,49,60) 110.047 -DE/DX = 0.0 ! ! A107 A(34,50,46) 109.2026 -DE/DX = 0.0 ! ! A108 A(34,50,49) 108.7319 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.5409 -DE/DX = 0.0 ! ! A110 A(46,50,49) 110.2755 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.0783 -DE/DX = 0.0 ! ! A112 A(49,50,54) 109.9955 -DE/DX = 0.0 ! ! A113 A(46,56,47) 112.4452 -DE/DX = 0.0 ! ! A114 A(47,57,73) 117.1939 -DE/DX = 0.0 ! ! A115 A(48,58,59) 106.3754 -DE/DX = 0.0 ! ! A116 A(49,60,61) 105.8937 -DE/DX = 0.0 ! ! A117 A(46,62,63) 112.8308 -DE/DX = 0.0 ! ! A118 A(46,62,64) 122.6812 -DE/DX = 0.0 ! ! A119 A(63,62,64) 124.4069 -DE/DX = 0.0 ! ! A120 A(62,63,65) 115.2724 -DE/DX = 0.0 ! ! A121 A(63,65,66) 110.3313 -DE/DX = 0.0 ! ! A122 A(63,65,67) 110.2729 -DE/DX = 0.0 ! ! A123 A(63,65,68) 105.349 -DE/DX = 0.0 ! ! A124 A(66,65,67) 109.2053 -DE/DX = 0.0 ! ! A125 A(66,65,68) 110.8969 -DE/DX = 0.0 ! ! A126 A(67,65,68) 110.7438 -DE/DX = 0.0 ! ! A127 A(73,69,74) 107.8501 -DE/DX = 0.0 ! ! A128 A(73,69,79) 113.3842 -DE/DX = 0.0 ! ! A129 A(73,69,86) 113.1131 -DE/DX = 0.0 ! ! A130 A(74,69,79) 104.9557 -DE/DX = 0.0 ! ! A131 A(74,69,86) 106.7084 -DE/DX = 0.0 ! ! A132 A(79,69,86) 110.2442 -DE/DX = 0.0 ! ! A133 A(71,70,78) 110.1269 -DE/DX = 0.0 ! ! A134 A(71,70,79) 109.2525 -DE/DX = 0.0 ! ! A135 A(71,70,80) 113.1271 -DE/DX = 0.0 ! ! A136 A(78,70,79) 107.904 -DE/DX = 0.0 ! ! A137 A(78,70,80) 108.1332 -DE/DX = 0.0 ! ! A138 A(79,70,80) 108.1471 -DE/DX = 0.0 ! ! A139 A(70,71,72) 111.4448 -DE/DX = 0.0 ! ! A140 A(70,71,75) 108.4684 -DE/DX = 0.0 ! ! A141 A(70,71,82) 107.4106 -DE/DX = 0.0 ! ! A142 A(72,71,75) 109.1429 -DE/DX = 0.0 ! ! A143 A(72,71,82) 110.3933 -DE/DX = 0.0 ! ! A144 A(75,71,82) 109.945 -DE/DX = 0.0 ! ! A145 A(71,72,73) 110.5898 -DE/DX = 0.0 ! ! A146 A(71,72,76) 106.8539 -DE/DX = 0.0 ! ! A147 A(71,72,84) 111.2608 -DE/DX = 0.0 ! ! A148 A(73,72,76) 106.9814 -DE/DX = 0.0 ! ! A149 A(73,72,84) 114.8736 -DE/DX = 0.0 ! ! A150 A(76,72,84) 105.7579 -DE/DX = 0.0 ! ! A151 A(57,73,69) 108.7736 -DE/DX = 0.0 ! ! A152 A(57,73,72) 111.8366 -DE/DX = 0.0 ! ! A153 A(57,73,77) 109.0943 -DE/DX = 0.0 ! ! A154 A(69,73,72) 107.8482 -DE/DX = 0.0 ! ! A155 A(69,73,77) 109.3249 -DE/DX = 0.0 ! ! A156 A(72,73,77) 109.9204 -DE/DX = 0.0 ! ! A157 A(69,79,70) 113.79 -DE/DX = 0.0 ! ! A158 A(70,80,81) 106.5574 -DE/DX = 0.0 ! ! A159 A(71,82,83) 107.0542 -DE/DX = 0.0 ! ! A160 A(72,84,85) 108.0382 -DE/DX = 0.0 ! ! A161 A(69,86,87) 113.3496 -DE/DX = 0.0 ! ! A162 A(69,86,88) 123.6396 -DE/DX = 0.0 ! ! A163 A(87,86,88) 122.9904 -DE/DX = 0.0 ! ! A164 A(86,87,89) 106.5806 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -0.5396 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -178.2795 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 177.4522 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -0.2877 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -11.6164 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 170.272 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 151.223 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -29.6836 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -30.6034 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 148.49 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 59.986 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -56.1503 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.7081 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -59.5051 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -175.6414 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 60.217 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 176.9056 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 60.7694 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -63.3723 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 42.1576 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -77.1874 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 168.5467 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) 97.8706 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -143.6653 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) -27.5029 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 45.9604 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 165.5759 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -76.2811 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 161.6591 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -78.7254 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 39.4176 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -76.8699 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 42.7456 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 160.8886 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 78.035 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -162.1399 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -43.3547 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -18.6269 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 159.057 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -136.8107 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 40.8732 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 99.77 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -82.546 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 162.8332 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 42.0026 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -81.0432 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 145.9188 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -95.1819 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 27.0803 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -23.2328 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 157.667 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -151.4819 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -33.6321 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) 89.2091 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -159.257 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 81.2606 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -39.9484 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 80.6068 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -38.8756 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -160.0845 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -43.1833 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -162.6657 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 76.1253 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 71.6637 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -47.1917 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) -164.5354 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 127.8213 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -54.2032 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -114.783 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 63.1926 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 5.1087 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -176.9158 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 88.4614 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -29.904 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -152.799 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -29.6918 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -148.0572 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 89.0478 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -152.8988 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 88.7357 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -34.1592 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) -33.66 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -155.0952 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 86.501 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) -175.2678 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -55.384 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) 60.7243 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 57.1547 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 177.7852 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -65.8148 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 175.1909 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -64.1786 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 52.2214 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -65.0939 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 55.5366 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 171.9366 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 54.2549 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) 174.6208 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -67.0953 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -139.233 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) -22.146 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 98.5645 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 100.5215 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -142.3915 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) -21.681 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) -17.8479 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 99.2392 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -140.0504 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 105.8669 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -17.4608 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -136.9525 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 135.0268 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -104.6034 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 15.628 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 178.4555 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) 0.5488 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) -179.6524 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) -59.9971 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) 60.7864 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -160.0894 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 80.4918 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -40.4046 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 80.9264 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -38.4924 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -159.3888 -DE/DX = 0.0 ! ! D126 D(62,46,50,34) -43.3721 -DE/DX = 0.0 ! ! D127 D(62,46,50,49) -162.7908 -DE/DX = 0.0 ! ! D128 D(62,46,50,54) 76.3128 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 71.4926 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -46.2031 -DE/DX = 0.0 ! ! D131 D(62,46,56,47) -163.7178 -DE/DX = 0.0 ! ! D132 D(50,46,62,63) 143.4249 -DE/DX = 0.0 ! ! D133 D(50,46,62,64) -39.7177 -DE/DX = 0.0 ! ! D134 D(51,46,62,63) -99.3433 -DE/DX = 0.0 ! ! D135 D(51,46,62,64) 77.5141 -DE/DX = 0.0 ! ! D136 D(56,46,62,63) 19.941 -DE/DX = 0.0 ! ! D137 D(56,46,62,64) -163.2016 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 87.6615 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -30.1632 -DE/DX = 0.0 ! ! D140 D(55,47,48,58) -152.2081 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -29.3204 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -147.1451 -DE/DX = 0.0 ! ! D143 D(56,47,48,58) 90.81 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -151.2268 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 90.9485 -DE/DX = 0.0 ! ! D146 D(57,47,48,58) -31.0964 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -34.2566 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -154.7565 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 86.0929 -DE/DX = 0.0 ! ! D150 D(48,47,57,73) -143.0469 -DE/DX = 0.0 ! ! D151 D(55,47,57,73) -22.0226 -DE/DX = 0.0 ! ! D152 D(56,47,57,73) 93.2759 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 57.4383 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 177.0375 -DE/DX = 0.0 ! ! D155 D(47,48,49,60) -64.0513 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 174.4542 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -65.9465 -DE/DX = 0.0 ! ! D158 D(52,48,49,60) 52.9647 -DE/DX = 0.0 ! ! D159 D(58,48,49,50) -65.4171 -DE/DX = 0.0 ! ! D160 D(58,48,49,53) 54.1822 -DE/DX = 0.0 ! ! D161 D(58,48,49,60) 173.0934 -DE/DX = 0.0 ! ! D162 D(47,48,58,59) 61.9156 -DE/DX = 0.0 ! ! D163 D(49,48,58,59) -176.7335 -DE/DX = 0.0 ! ! D164 D(52,48,58,59) -58.064 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -142.8366 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -23.1326 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 97.214 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 97.1391 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -143.1569 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -22.8104 -DE/DX = 0.0 ! ! D171 D(60,49,50,34) -24.1519 -DE/DX = 0.0 ! ! D172 D(60,49,50,46) 95.5521 -DE/DX = 0.0 ! ! D173 D(60,49,50,54) -144.1013 -DE/DX = 0.0 ! ! D174 D(48,49,60,61) 136.7003 -DE/DX = 0.0 ! ! D175 D(50,49,60,61) 15.4742 -DE/DX = 0.0 ! ! D176 D(53,49,60,61) -104.9214 -DE/DX = 0.0 ! ! D177 D(47,57,73,69) 155.9503 -DE/DX = 0.0 ! ! D178 D(47,57,73,72) -85.0406 -DE/DX = 0.0 ! ! D179 D(47,57,73,77) 36.7715 -DE/DX = 0.0 ! ! D180 D(46,62,63,65) 177.6517 -DE/DX = 0.0 ! ! D181 D(64,62,63,65) 0.8577 -DE/DX = 0.0 ! ! D182 D(62,63,65,66) -61.046 -DE/DX = 0.0 ! ! D183 D(62,63,65,67) 59.6738 -DE/DX = 0.0 ! ! D184 D(62,63,65,68) 179.2075 -DE/DX = 0.0 ! ! D185 D(74,69,73,57) -148.7469 -DE/DX = 0.0 ! ! D186 D(74,69,73,72) 89.7749 -DE/DX = 0.0 ! ! D187 D(74,69,73,77) -29.7124 -DE/DX = 0.0 ! ! D188 D(79,69,73,57) 95.4911 -DE/DX = 0.0 ! ! D189 D(79,69,73,72) -25.9871 -DE/DX = 0.0 ! ! D190 D(79,69,73,77) -145.4744 -DE/DX = 0.0 ! ! D191 D(86,69,73,57) -30.9819 -DE/DX = 0.0 ! ! D192 D(86,69,73,72) -152.4601 -DE/DX = 0.0 ! ! D193 D(86,69,73,77) 88.0526 -DE/DX = 0.0 ! ! D194 D(73,69,79,70) -37.9367 -DE/DX = 0.0 ! ! D195 D(74,69,79,70) -155.3995 -DE/DX = 0.0 ! ! D196 D(86,69,79,70) 90.0377 -DE/DX = 0.0 ! ! D197 D(73,69,86,87) 140.0281 -DE/DX = 0.0 ! ! D198 D(73,69,86,88) -41.5725 -DE/DX = 0.0 ! ! D199 D(74,69,86,87) -101.5417 -DE/DX = 0.0 ! ! D200 D(74,69,86,88) 76.8577 -DE/DX = 0.0 ! ! D201 D(79,69,86,87) 11.9049 -DE/DX = 0.0 ! ! D202 D(79,69,86,88) -169.6957 -DE/DX = 0.0 ! ! D203 D(78,70,71,72) 92.1522 -DE/DX = 0.0 ! ! D204 D(78,70,71,75) -28.0223 -DE/DX = 0.0 ! ! D205 D(78,70,71,82) -146.8149 -DE/DX = 0.0 ! ! D206 D(79,70,71,72) -26.195 -DE/DX = 0.0 ! ! D207 D(79,70,71,75) -146.3694 -DE/DX = 0.0 ! ! D208 D(79,70,71,82) 94.838 -DE/DX = 0.0 ! ! D209 D(80,70,71,72) -146.7195 -DE/DX = 0.0 ! ! D210 D(80,70,71,75) 93.1061 -DE/DX = 0.0 ! ! D211 D(80,70,71,82) -25.6865 -DE/DX = 0.0 ! ! D212 D(71,70,79,69) 66.6835 -DE/DX = 0.0 ! ! D213 D(78,70,79,69) -53.0436 -DE/DX = 0.0 ! ! D214 D(80,70,79,69) -169.7922 -DE/DX = 0.0 ! ! D215 D(71,70,80,81) 33.3712 -DE/DX = 0.0 ! ! D216 D(78,70,80,81) 155.6199 -DE/DX = 0.0 ! ! D217 D(79,70,80,81) -87.78 -DE/DX = 0.0 ! ! D218 D(70,71,72,73) -35.243 -DE/DX = 0.0 ! ! D219 D(70,71,72,76) 80.8481 -DE/DX = 0.0 ! ! D220 D(70,71,72,84) -164.1683 -DE/DX = 0.0 ! ! D221 D(75,71,72,73) 84.5332 -DE/DX = 0.0 ! ! D222 D(75,71,72,76) -159.3757 -DE/DX = 0.0 ! ! D223 D(75,71,72,84) -44.3921 -DE/DX = 0.0 ! ! D224 D(82,71,72,73) -154.5177 -DE/DX = 0.0 ! ! D225 D(82,71,72,76) -38.4266 -DE/DX = 0.0 ! ! D226 D(82,71,72,84) 76.557 -DE/DX = 0.0 ! ! D227 D(70,71,82,83) -168.008 -DE/DX = 0.0 ! ! D228 D(72,71,82,83) -46.3155 -DE/DX = 0.0 ! ! D229 D(75,71,82,83) 74.1542 -DE/DX = 0.0 ! ! D230 D(71,72,73,57) -56.9668 -DE/DX = 0.0 ! ! D231 D(71,72,73,69) 62.5884 -DE/DX = 0.0 ! ! D232 D(71,72,73,77) -178.3027 -DE/DX = 0.0 ! ! D233 D(76,72,73,57) -172.9786 -DE/DX = 0.0 ! ! D234 D(76,72,73,69) -53.4234 -DE/DX = 0.0 ! ! D235 D(76,72,73,77) 65.6855 -DE/DX = 0.0 ! ! D236 D(84,72,73,57) 69.9843 -DE/DX = 0.0 ! ! D237 D(84,72,73,69) -170.4604 -DE/DX = 0.0 ! ! D238 D(84,72,73,77) -51.3515 -DE/DX = 0.0 ! ! D239 D(71,72,84,85) 63.7558 -DE/DX = 0.0 ! ! D240 D(73,72,84,85) -62.8521 -DE/DX = 0.0 ! ! D241 D(76,72,84,85) 179.417 -DE/DX = 0.0 ! ! D242 D(69,86,87,89) -0.3613 -DE/DX = 0.0 ! ! D243 D(88,86,87,89) -178.7726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 18 1.417 Angstoms. Leave Link 103 at Sat Mar 29 14:57:47 2014, MaxMem= 1048576000 cpu: 5.2 (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 -7.563473 -0.163973 0.897184 2 6 0 -5.984640 0.052251 -0.864355 3 6 0 -6.663631 1.379175 -1.242046 4 6 0 -8.179392 1.206069 -1.081391 5 6 0 -8.492757 0.528881 0.222861 6 1 0 -6.455427 1.559615 -2.306616 7 1 0 -8.628127 2.208730 -1.096471 8 1 0 -9.478409 0.620457 0.666016 9 1 0 -6.359064 -0.728509 -1.537796 10 8 0 -6.274169 -0.331205 0.475913 11 8 0 -4.578313 0.062172 -1.038877 12 8 0 -6.258217 2.458565 -0.430588 13 1 0 -5.377159 2.741457 -0.750309 14 8 0 -8.617637 0.443213 -2.217966 15 1 0 -9.496862 0.087326 -2.014277 16 6 0 -7.872892 -0.791620 2.232168 17 8 0 -7.212267 -1.902836 2.612151 18 8 0 -8.695613 -0.297437 2.969778 19 6 0 -6.590910 -2.810670 1.679770 20 1 0 -6.616843 -3.782687 2.176400 21 1 0 -7.157842 -2.869606 0.745825 22 1 0 -5.561431 -2.524285 1.466142 23 6 0 -2.438251 -0.546474 -0.177527 24 6 0 -0.946201 1.260982 -0.556911 25 6 0 -1.821280 2.006274 0.478230 26 6 0 -3.302289 1.818441 0.130453 27 6 0 -3.697535 0.304822 0.068080 28 1 0 -1.926941 -0.683228 0.781353 29 1 0 -1.579807 3.076253 0.423657 30 1 0 -3.905418 2.317371 0.893031 31 1 0 -4.168525 -0.002145 0.998670 32 1 0 -0.717338 1.902543 -1.411412 33 8 0 -1.580484 0.124580 -1.103384 34 8 0 0.263180 0.922723 0.108501 35 8 0 -1.643438 1.513149 1.799150 36 1 0 -0.691591 1.552639 1.986162 37 8 0 -3.561560 2.473467 -1.116485 38 1 0 -3.656389 1.766977 -1.781279 39 6 0 -2.797097 -1.944564 -0.663926 40 8 0 -2.162453 -2.300765 -1.785117 41 8 0 -3.560897 -2.657836 -0.047428 42 6 0 -2.450573 -3.631263 -2.256740 43 1 0 -1.853088 -3.752567 -3.159892 44 1 0 -2.169689 -4.370975 -1.503163 45 1 0 -3.515472 -3.731843 -2.480321 46 6 0 2.627370 0.955940 -0.424122 47 6 0 3.635091 -0.959187 0.547772 48 6 0 2.747933 -1.747481 -0.451639 49 6 0 1.311704 -1.221093 -0.402765 50 6 0 1.265667 0.310479 -0.719144 51 1 0 3.281795 0.748788 -1.281793 52 1 0 2.746390 -2.796581 -0.127858 53 1 0 0.708007 -1.749206 -1.149819 54 1 0 1.016818 0.467151 -1.770353 55 1 0 3.599446 -1.416939 1.538831 56 8 0 3.190775 0.380743 0.754430 57 8 0 4.949729 -0.963926 0.041455 58 8 0 3.206550 -1.633034 -1.786375 59 1 0 4.098704 -2.020646 -1.804040 60 8 0 0.821327 -1.495386 0.901841 61 1 0 0.348392 -0.692975 1.182868 62 6 0 2.531234 2.470232 -0.308325 63 8 0 3.349036 2.974169 0.630861 64 8 0 1.830737 3.138895 -1.036477 65 6 0 3.339253 4.412007 0.748916 66 1 0 3.661465 4.872018 -0.188181 67 1 0 2.335237 4.764705 0.995785 68 1 0 4.037190 4.640043 1.553924 69 6 0 7.257524 -1.656166 0.278409 70 6 0 7.522848 0.537505 -0.708523 71 6 0 6.796336 1.269655 0.439515 72 6 0 6.404159 0.298663 1.566795 73 6 0 6.014546 -1.070209 0.989399 74 1 0 7.822505 -2.238926 1.015191 75 1 0 5.888460 1.737124 0.034658 76 1 0 7.300097 0.144470 2.179517 77 1 0 5.708493 -1.743365 1.798435 78 1 0 6.801127 0.220413 -1.470041 79 8 0 8.172507 -0.656476 -0.182081 80 8 0 8.478870 1.309743 -1.321041 81 1 0 8.857348 1.884440 -0.629161 82 8 0 7.680069 2.271543 0.932640 83 1 0 7.304704 2.596734 1.766961 84 8 0 5.443797 0.875446 2.429233 85 1 0 4.628572 1.036717 1.910783 86 6 0 6.898556 -2.623216 -0.872233 87 8 0 7.687802 -2.486158 -1.947272 88 8 0 6.014588 -3.445354 -0.805020 89 1 0 8.327237 -1.769430 -1.736411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1353849 0.0220744 0.0207909 Leave Link 202 at Sat Mar 29 14:57:47 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 -- -19.22454 -19.20903 -19.20403 -19.20253 -19.19781 Alpha occ. eigenvalues -- -19.19389 -19.19131 -19.18937 -19.18782 -19.18495 Alpha occ. eigenvalues -- -19.18440 -19.18020 -19.17838 -19.17291 -19.17269 Alpha occ. eigenvalues -- -19.16378 -19.16098 -19.16096 -19.15747 -19.15489 Alpha occ. eigenvalues -- -19.14974 -19.14849 -19.14395 -19.12999 -10.34421 Alpha occ. eigenvalues -- -10.33362 -10.33141 -10.31847 -10.31043 -10.30996 Alpha occ. eigenvalues -- -10.30936 -10.30806 -10.28171 -10.27767 -10.27667 Alpha occ. eigenvalues -- -10.27138 -10.26865 -10.26752 -10.26682 -10.26398 Alpha occ. eigenvalues -- -10.26214 -10.26149 -10.26108 -10.26063 -10.25445 Alpha occ. eigenvalues -- -10.25341 -10.25118 -10.25073 -10.24632 -10.23470 Alpha occ. eigenvalues -- -10.19720 -1.13400 -1.12220 -1.12015 -1.11353 Alpha occ. eigenvalues -- -1.10926 -1.10416 -1.09297 -1.09020 -1.06529 Alpha occ. eigenvalues -- -1.05458 -1.05320 -1.04773 -1.04536 -1.04152 Alpha occ. eigenvalues -- -1.03905 -1.03790 -1.03429 -1.03137 -1.02871 Alpha occ. eigenvalues -- -1.02818 -1.02550 -1.02295 -1.01777 -1.01144 Alpha occ. eigenvalues -- -0.82592 -0.81750 -0.81004 -0.80275 -0.78667 Alpha occ. eigenvalues -- -0.78277 -0.78068 -0.77353 -0.74981 -0.73879 Alpha occ. eigenvalues -- -0.72163 -0.69720 -0.69624 -0.69126 -0.68974 Alpha occ. eigenvalues -- -0.66711 -0.66422 -0.65562 -0.64656 -0.62531 Alpha occ. eigenvalues -- -0.61185 -0.60796 -0.60293 -0.59585 -0.58677 Alpha occ. eigenvalues -- -0.57574 -0.57498 -0.56916 -0.56685 -0.56460 Alpha occ. eigenvalues -- -0.56159 -0.55557 -0.55414 -0.54665 -0.54326 Alpha occ. eigenvalues -- -0.53726 -0.53301 -0.52875 -0.52749 -0.52353 Alpha occ. eigenvalues -- -0.51566 -0.51397 -0.51281 -0.51080 -0.50509 Alpha occ. eigenvalues -- -0.49996 -0.49764 -0.49490 -0.49341 -0.48856 Alpha occ. eigenvalues -- -0.48687 -0.48246 -0.47766 -0.47166 -0.46908 Alpha occ. eigenvalues -- -0.46847 -0.46281 -0.45912 -0.45498 -0.45310 Alpha occ. eigenvalues -- -0.45118 -0.44903 -0.44441 -0.44102 -0.44092 Alpha occ. eigenvalues -- -0.43547 -0.43090 -0.42852 -0.42809 -0.42547 Alpha occ. eigenvalues -- -0.42377 -0.42062 -0.41426 -0.41173 -0.40632 Alpha occ. eigenvalues -- -0.39997 -0.39860 -0.39336 -0.39074 -0.38850 Alpha occ. eigenvalues -- -0.38542 -0.38207 -0.38062 -0.37750 -0.37362 Alpha occ. eigenvalues -- -0.37062 -0.36921 -0.36670 -0.36305 -0.35972 Alpha occ. eigenvalues -- -0.35870 -0.35729 -0.35335 -0.34492 -0.34348 Alpha occ. eigenvalues -- -0.33893 -0.33489 -0.33258 -0.32968 -0.32663 Alpha occ. eigenvalues -- -0.32377 -0.32063 -0.31719 -0.31692 -0.30956 Alpha occ. eigenvalues -- -0.30469 -0.30272 -0.30234 -0.30066 -0.29677 Alpha occ. eigenvalues -- -0.29356 -0.28941 -0.28509 -0.28440 -0.27950 Alpha occ. eigenvalues -- -0.27688 -0.27514 -0.27064 -0.26794 -0.26036 Alpha occ. eigenvalues -- -0.24174 Alpha virt. eigenvalues -- -0.04058 -0.01806 -0.00847 -0.00258 0.03159 Alpha virt. eigenvalues -- 0.04497 0.04609 0.05061 0.06336 0.06650 Alpha virt. eigenvalues -- 0.07217 0.07408 0.08182 0.08317 0.08636 Alpha virt. eigenvalues -- 0.08743 0.09488 0.09846 0.10024 0.10418 Alpha virt. eigenvalues -- 0.10701 0.10992 0.11422 0.11485 0.11791 Alpha virt. eigenvalues -- 0.12208 0.12382 0.12692 0.12989 0.13070 Alpha virt. eigenvalues -- 0.13349 0.13655 0.13699 0.13910 0.14103 Alpha virt. eigenvalues -- 0.14305 0.14630 0.14946 0.15065 0.15096 Alpha virt. eigenvalues -- 0.15197 0.15336 0.15539 0.16118 0.16311 Alpha virt. eigenvalues -- 0.16426 0.16752 0.17196 0.17441 0.17548 Alpha virt. eigenvalues -- 0.17765 0.18167 0.18615 0.18802 0.19187 Alpha virt. eigenvalues -- 0.19520 0.19976 0.20300 0.20651 0.20714 Alpha virt. eigenvalues -- 0.21208 0.21273 0.21609 0.22105 0.22412 Alpha virt. eigenvalues -- 0.22808 0.23045 0.23428 0.23841 0.24230 Alpha virt. eigenvalues -- 0.24660 0.25177 0.25437 0.25617 0.26220 Alpha virt. eigenvalues -- 0.27151 0.27621 0.28379 0.29365 0.29630 Alpha virt. eigenvalues -- 0.29829 0.30441 0.31691 0.32102 0.32410 Alpha virt. eigenvalues -- 0.32647 0.33276 0.34157 0.34817 0.34820 Alpha virt. eigenvalues -- 0.36151 0.36312 0.38217 0.39624 0.39840 Alpha virt. eigenvalues -- 0.41008 0.42652 0.47860 0.48169 0.48536 Alpha virt. eigenvalues -- 0.48932 0.49087 0.49594 0.50204 0.50438 Alpha virt. eigenvalues -- 0.50927 0.51244 0.51496 0.51636 0.51862 Alpha virt. eigenvalues -- 0.52931 0.53107 0.53541 0.53966 0.54062 Alpha virt. eigenvalues -- 0.54516 0.54875 0.55421 0.55849 0.56036 Alpha virt. eigenvalues -- 0.56292 0.56527 0.56666 0.56917 0.57058 Alpha virt. eigenvalues -- 0.57938 0.57999 0.58389 0.58607 0.59019 Alpha virt. eigenvalues -- 0.59228 0.59614 0.59724 0.59932 0.60514 Alpha virt. eigenvalues -- 0.60702 0.61082 0.61760 0.62311 0.62492 Alpha virt. eigenvalues -- 0.63173 0.63430 0.63454 0.63939 0.64508 Alpha virt. eigenvalues -- 0.64993 0.65193 0.65499 0.66175 0.66700 Alpha virt. eigenvalues -- 0.68079 0.68160 0.68329 0.68535 0.69108 Alpha virt. eigenvalues -- 0.69531 0.70190 0.70490 0.70848 0.71194 Alpha virt. eigenvalues -- 0.71766 0.71860 0.72813 0.73111 0.73306 Alpha virt. eigenvalues -- 0.73483 0.73798 0.74188 0.74799 0.74998 Alpha virt. eigenvalues -- 0.75599 0.76655 0.77026 0.78086 0.78248 Alpha virt. eigenvalues -- 0.78377 0.78682 0.78810 0.79719 0.79884 Alpha virt. eigenvalues -- 0.80388 0.80536 0.80765 0.81324 0.81750 Alpha virt. eigenvalues -- 0.82245 0.82814 0.82920 0.83394 0.83586 Alpha virt. eigenvalues -- 0.83754 0.84025 0.84081 0.84649 0.85086 Alpha virt. eigenvalues -- 0.85171 0.85730 0.85818 0.86199 0.86578 Alpha virt. eigenvalues -- 0.87130 0.87347 0.87574 0.87665 0.88247 Alpha virt. eigenvalues -- 0.88742 0.88842 0.89316 0.89511 0.89841 Alpha virt. eigenvalues -- 0.89952 0.90290 0.90693 0.90803 0.91397 Alpha virt. eigenvalues -- 0.91876 0.92173 0.92399 0.92594 0.92980 Alpha virt. eigenvalues -- 0.93440 0.93451 0.94123 0.95109 0.95489 Alpha virt. eigenvalues -- 0.95640 0.96562 0.96883 0.97400 0.97668 Alpha virt. eigenvalues -- 0.98211 0.99020 0.99209 0.99816 1.00090 Alpha virt. eigenvalues -- 1.00813 1.00946 1.01166 1.01324 1.01933 Alpha virt. eigenvalues -- 1.02894 1.03006 1.03180 1.03722 1.04122 Alpha virt. eigenvalues -- 1.04791 1.05218 1.05786 1.06009 1.06738 Alpha virt. eigenvalues -- 1.07107 1.07762 1.08040 1.08774 1.09075 Alpha virt. eigenvalues -- 1.09206 1.09613 1.10044 1.11328 1.11593 Alpha virt. eigenvalues -- 1.12427 1.12541 1.12873 1.13105 1.13719 Alpha virt. eigenvalues -- 1.14150 1.14432 1.14729 1.15800 1.16070 Alpha virt. eigenvalues -- 1.16489 1.17370 1.17875 1.18648 1.18877 Alpha virt. eigenvalues -- 1.19210 1.19897 1.20185 1.21137 1.21705 Alpha virt. eigenvalues -- 1.23254 1.23757 1.24087 1.25126 1.25178 Alpha virt. eigenvalues -- 1.25753 1.26112 1.27160 1.27913 1.28999 Alpha virt. eigenvalues -- 1.30408 1.31104 1.31670 1.32203 1.32818 Alpha virt. eigenvalues -- 1.33051 1.33351 1.33948 1.34597 1.35854 Alpha virt. eigenvalues -- 1.35891 1.36517 1.37219 1.37983 1.38690 Alpha virt. eigenvalues -- 1.39185 1.39451 1.40166 1.40380 1.40886 Alpha virt. eigenvalues -- 1.41657 1.42246 1.42996 1.43340 1.44354 Alpha virt. eigenvalues -- 1.45542 1.45694 1.46762 1.47176 1.48043 Alpha virt. eigenvalues -- 1.48537 1.49107 1.49570 1.49943 1.50383 Alpha virt. eigenvalues -- 1.51456 1.51665 1.52199 1.53399 1.53671 Alpha virt. eigenvalues -- 1.54422 1.54863 1.55123 1.55765 1.56625 Alpha virt. eigenvalues -- 1.56890 1.57754 1.58268 1.58997 1.59583 Alpha virt. eigenvalues -- 1.60372 1.61000 1.61238 1.61750 1.62648 Alpha virt. eigenvalues -- 1.62871 1.63749 1.64165 1.64932 1.65150 Alpha virt. eigenvalues -- 1.65828 1.66103 1.66863 1.67343 1.68111 Alpha virt. eigenvalues -- 1.68382 1.68559 1.69545 1.69909 1.70400 Alpha virt. eigenvalues -- 1.70581 1.70927 1.71416 1.71700 1.72052 Alpha virt. eigenvalues -- 1.72470 1.73163 1.73531 1.73818 1.74048 Alpha virt. eigenvalues -- 1.74984 1.75157 1.75665 1.76046 1.76318 Alpha virt. eigenvalues -- 1.76825 1.77017 1.77402 1.77483 1.78060 Alpha virt. eigenvalues -- 1.78421 1.78953 1.79247 1.79432 1.80153 Alpha virt. eigenvalues -- 1.80299 1.81020 1.81353 1.81839 1.82424 Alpha virt. eigenvalues -- 1.82962 1.83128 1.83698 1.84336 1.84660 Alpha virt. eigenvalues -- 1.84961 1.85198 1.85391 1.85987 1.86328 Alpha virt. eigenvalues -- 1.86954 1.87250 1.88143 1.88484 1.88775 Alpha virt. eigenvalues -- 1.89585 1.89690 1.90096 1.90820 1.92130 Alpha virt. eigenvalues -- 1.92266 1.92935 1.93363 1.93860 1.94371 Alpha virt. eigenvalues -- 1.94587 1.95280 1.95557 1.95990 1.96332 Alpha virt. eigenvalues -- 1.98009 1.98132 1.98239 1.98475 1.98877 Alpha virt. eigenvalues -- 1.99406 1.99862 2.00223 2.00521 2.00539 Alpha virt. eigenvalues -- 2.01480 2.02013 2.02966 2.03466 2.04439 Alpha virt. eigenvalues -- 2.04782 2.05007 2.05387 2.05725 2.05907 Alpha virt. eigenvalues -- 2.06619 2.07944 2.07952 2.08588 2.08845 Alpha virt. eigenvalues -- 2.09402 2.09674 2.10109 2.10501 2.11165 Alpha virt. eigenvalues -- 2.11302 2.11652 2.12245 2.12625 2.13212 Alpha virt. eigenvalues -- 2.13460 2.14282 2.14472 2.14762 2.15254 Alpha virt. eigenvalues -- 2.15443 2.16750 2.17061 2.17755 2.19351 Alpha virt. eigenvalues -- 2.19443 2.19921 2.20717 2.21349 2.22058 Alpha virt. eigenvalues -- 2.23062 2.24038 2.24878 2.24918 2.25399 Alpha virt. eigenvalues -- 2.25979 2.26334 2.27039 2.27566 2.28411 Alpha virt. eigenvalues -- 2.28782 2.28972 2.29344 2.30305 2.31420 Alpha virt. eigenvalues -- 2.32248 2.32731 2.33961 2.34416 2.35152 Alpha virt. eigenvalues -- 2.35462 2.35577 2.36345 2.37273 2.38474 Alpha virt. eigenvalues -- 2.39950 2.40487 2.41069 2.41617 2.41676 Alpha virt. eigenvalues -- 2.42557 2.42906 2.43690 2.44731 2.45592 Alpha virt. eigenvalues -- 2.46591 2.46654 2.47347 2.47745 2.48511 Alpha virt. eigenvalues -- 2.48738 2.49172 2.50183 2.50973 2.51286 Alpha virt. eigenvalues -- 2.52309 2.52686 2.53455 2.54119 2.54448 Alpha virt. eigenvalues -- 2.55147 2.55471 2.55679 2.56970 2.57343 Alpha virt. eigenvalues -- 2.58147 2.58999 2.59660 2.59846 2.60820 Alpha virt. eigenvalues -- 2.61764 2.61973 2.62608 2.63410 2.64375 Alpha virt. eigenvalues -- 2.64745 2.66258 2.66685 2.66893 2.68057 Alpha virt. eigenvalues -- 2.68354 2.69258 2.70444 2.70812 2.71648 Alpha virt. eigenvalues -- 2.72509 2.73571 2.74687 2.75485 2.76045 Alpha virt. eigenvalues -- 2.77053 2.77803 2.78982 2.79970 2.80508 Alpha virt. eigenvalues -- 2.80948 2.82096 2.82589 2.83174 2.83527 Alpha virt. eigenvalues -- 2.86098 2.87082 2.87492 2.88033 2.88465 Alpha virt. eigenvalues -- 2.88996 2.89423 2.90688 2.91746 2.92276 Alpha virt. eigenvalues -- 2.94433 2.94481 2.96262 2.97164 2.97582 Alpha virt. eigenvalues -- 2.98249 2.98884 2.99644 2.99876 3.00781 Alpha virt. eigenvalues -- 3.01790 3.04230 3.04691 3.06252 3.06793 Alpha virt. eigenvalues -- 3.08510 3.08958 3.10329 3.11038 3.11609 Alpha virt. eigenvalues -- 3.17731 3.19411 3.20149 3.26721 3.73975 Alpha virt. eigenvalues -- 3.74735 3.75920 3.79758 3.84129 3.89123 Alpha virt. eigenvalues -- 3.92954 3.93377 3.94401 3.97057 3.97885 Alpha virt. eigenvalues -- 4.02238 4.02969 4.03813 4.07832 4.08932 Alpha virt. eigenvalues -- 4.12736 4.14081 4.18669 4.20185 4.23372 Alpha virt. eigenvalues -- 4.24456 4.25044 4.25361 4.28588 4.31846 Alpha virt. eigenvalues -- 4.32095 4.32681 4.34817 4.36570 4.37439 Alpha virt. eigenvalues -- 4.38425 4.39230 4.40598 4.42282 4.46624 Alpha virt. eigenvalues -- 4.49003 4.49630 4.52112 4.53007 4.56061 Alpha virt. eigenvalues -- 4.58161 4.59975 4.68087 4.69008 4.70521 Alpha virt. eigenvalues -- 4.72224 4.74993 4.77363 4.85833 4.90952 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.320496 2 C 0.394234 3 C 0.052862 4 C 0.099792 5 C -0.218962 6 H 0.141635 7 H 0.153819 8 H 0.171923 9 H 0.159115 10 O -0.532839 11 O -0.557247 12 O -0.654940 13 H 0.438119 14 O -0.633834 15 H 0.394052 16 C 0.555815 17 O -0.442882 18 O -0.439778 19 C -0.234654 20 H 0.169238 21 H 0.149748 22 H 0.208252 23 C 0.009250 24 C 0.353997 25 C 0.050814 26 C 0.092166 27 C 0.105674 28 H 0.190125 29 H 0.157712 30 H 0.178158 31 H 0.204825 32 H 0.176802 33 O -0.503449 34 O -0.560861 35 O -0.635868 36 H 0.415026 37 O -0.656553 38 H 0.424977 39 C 0.649859 40 O -0.433915 41 O -0.487781 42 C -0.224122 43 H 0.174478 44 H 0.178352 45 H 0.173960 46 C 0.005798 47 C 0.358826 48 C 0.053302 49 C 0.125793 50 C 0.121020 51 H 0.204864 52 H 0.162489 53 H 0.162496 54 H 0.177203 55 H 0.163909 56 O -0.526688 57 O -0.518246 58 O -0.644160 59 H 0.426782 60 O -0.662278 61 H 0.418098 62 C 0.639378 63 O -0.448763 64 O -0.482903 65 C -0.225140 66 H 0.181632 67 H 0.178848 68 H 0.174305 69 C -0.007633 70 C 0.321477 71 C 0.108518 72 C 0.099152 73 C 0.078358 74 H 0.196018 75 H 0.141329 76 H 0.157278 77 H 0.163235 78 H 0.150982 79 O -0.533950 80 O -0.611349 81 H 0.429512 82 O -0.665402 83 H 0.415694 84 O -0.666822 85 H 0.438201 86 C 0.612982 87 O -0.572715 88 O -0.471844 89 H 0.442821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320496 2 C 0.553348 3 C 0.194497 4 C 0.253611 5 C -0.047039 10 O -0.532839 11 O -0.557247 12 O -0.216822 14 O -0.239782 16 C 0.555815 17 O -0.442882 18 O -0.439778 19 C 0.292585 23 C 0.199376 24 C 0.530799 25 C 0.208526 26 C 0.270324 27 C 0.310499 33 O -0.503449 34 O -0.560861 35 O -0.220841 37 O -0.231576 39 C 0.649859 40 O -0.433915 41 O -0.487781 42 C 0.302668 46 C 0.210662 47 C 0.522735 48 C 0.215791 49 C 0.288289 50 C 0.298223 56 O -0.526688 57 O -0.518246 58 O -0.217378 60 O -0.244180 62 C 0.639378 63 O -0.448763 64 O -0.482903 65 C 0.309646 69 C 0.188385 70 C 0.472459 71 C 0.249847 72 C 0.256431 73 C 0.241593 79 O -0.533950 80 O -0.181837 82 O -0.249708 84 O -0.228621 86 C 0.612982 87 O -0.129894 88 O -0.471844 Electronic spatial extent (au): = 48666.1553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0959 Y= 1.6534 Z= -1.4970 Tot= 4.6638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -307.2746 YY= -283.4658 ZZ= -310.9278 XY= 27.1092 XZ= 55.3769 YZ= 7.0920 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7185 YY= 17.0903 ZZ= -10.3717 XY= 27.1092 XZ= 55.3769 YZ= 7.0920 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 185.0168 YYY= 37.7069 ZZZ= -15.6030 XYY= 13.0424 XXY= -16.7953 XXZ= -148.4399 XZZ= 118.8762 YZZ= -7.5853 YYZ= 45.9420 XYZ= -37.6327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50624.6399 YYYY= -6032.7792 ZZZZ= -3208.0514 XXXY= 546.0767 XXXZ= 4113.5714 YYYX= 809.9937 YYYZ= -42.2979 ZZZX= 740.7646 ZZZY= -161.5790 XXYY= -9494.3527 XXZZ= -10333.0778 YYZZ= -1489.7116 XXYZ= -82.5501 YYXZ= 454.6253 ZZXY= 39.4586 N-N= 7.739531774765D+03 E-N=-2.217121450069D+04 KE= 2.832477873014D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 14:57:48 2014, MaxMem= 1048576000 cpu: 7.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP26\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 input0418.dat, no previous checkpoint file, 21/03/2014\\0,1\C,-7.5634727172,-0.1639728348,0.8971838136\C,-5 .9846398585,0.0522506789,-0.8643550702\C,-6.6636307627,1.3791752697,-1 .2420455132\C,-8.1793922468,1.2060687198,-1.0813912874\C,-8.4927569914 ,0.5288808034,0.2228609278\H,-6.4554271111,1.559614593,-2.3066155165\H ,-8.6281269793,2.2087299555,-1.0964712326\H,-9.4784086108,0.6204568249 ,0.6660156614\H,-6.3590642572,-0.7285092666,-1.5377959475\O,-6.2741691 094,-0.3312048591,0.4759130248\O,-4.5783131464,0.0621719385,-1.0388772 602\O,-6.2582169315,2.4585649592,-0.4305877302\H,-5.3771590649,2.74145 67476,-0.7503085784\O,-8.6176371677,0.4432126985,-2.2179656566\H,-9.49 68619859,0.0873262509,-2.0142772759\C,-7.8728918764,-0.7916199999,2.23 21681709\O,-7.2122667711,-1.9028363384,2.612150832\O,-8.6956134405,-0. 2974370813,2.9697778611\C,-6.5909099908,-2.8106702944,1.6797695861\H,- 6.6168431403,-3.7826872937,2.1764002908\H,-7.1578418176,-2.8696055248, 0.7458254667\H,-5.5614308583,-2.5242847729,1.4661417829\C,-2.438251156 ,-0.5464743171,-0.1775274825\C,-0.946200745,1.2609824333,-0.5569107082 \C,-1.8212795878,2.0062738484,0.4782296069\C,-3.3022887962,1.818441359 5,0.1304528729\C,-3.6975354751,0.3048223073,0.0680798909\H,-1.92694057 83,-0.6832280526,0.7813526723\H,-1.5798073975,3.0762533787,0.423657369 4\H,-3.9054179412,2.3173713516,0.8930312564\H,-4.1685251105,-0.0021451 053,0.9986701123\H,-0.7173384163,1.9025430431,-1.411412427\O,-1.580484 0527,0.1245795348,-1.1033836113\O,0.2631802017,0.9227226162,0.10850131 45\O,-1.6434380177,1.5131492287,1.7991503545\H,-0.6915908267,1.5526391 796,1.986161609\O,-3.5615600834,2.473467211,-1.1164854558\H,-3.6563888 957,1.7669771001,-1.7812793687\C,-2.7970968154,-1.94456437,-0.66392576 29\O,-2.1624525667,-2.3007653342,-1.7851170912\O,-3.560896898,-2.65783 56708,-0.0474283421\C,-2.4505728649,-3.6312629396,-2.2567404584\H,-1.8 530878753,-3.7525669805,-3.1598918845\H,-2.1696888891,-4.3709754845,-1 .5031634595\H,-3.5154720296,-3.731842716,-2.4803207788\C,2.6273697056, 0.9559402743,-0.4241217085\C,3.6350905738,-0.9591874111,0.5477722611\C ,2.7479330923,-1.7474805702,-0.4516390905\C,1.3117035687,-1.2210933821 ,-0.402764599\C,1.2656674098,0.3104791963,-0.719143908\H,3.2817949952, 0.7487877837,-1.2817925808\H,2.7463900241,-2.7965811834,-0.1278578284\ H,0.708006614,-1.7492061676,-1.1498188643\H,1.0168178149,0.4671507331, -1.7703530868\H,3.5994461873,-1.4169385808,1.5388313574\O,3.1907754094 ,0.3807431516,0.7544300525\O,4.9497285996,-0.9639257831,0.0414553086\O ,3.2065500301,-1.6330339779,-1.7863748368\H,4.0987044635,-2.0206455355 ,-1.8040401879\O,0.8213267199,-1.4953859862,0.9018413587\H,0.348391945 1,-0.6929754044,1.1828678262\C,2.5312335506,2.4702322261,-0.3083245669 \O,3.3490363525,2.9741694781,0.6308607579\O,1.8307372289,3.1388946348, -1.036476695\C,3.3392531363,4.4120069606,0.7489157809\H,3.6614647623,4 .8720180325,-0.1881814141\H,2.3352366499,4.7647051669,0.9957847325\H,4 .0371904309,4.6400430152,1.5539235918\C,7.2575243372,-1.6561659246,0.2 78409363\C,7.5228484265,0.5375051617,-0.7085229452\C,6.7963355407,1.26 96551147,0.4395152753\C,6.404159167,0.2986633498,1.5667946855\C,6.0145 462682,-1.0702087846,0.9893985209\H,7.822504611,-2.2389260955,1.015190 9893\H,5.8884602021,1.7371240559,0.0346579602\H,7.3000971843,0.1444698 83,2.1795174556\H,5.7084933672,-1.7433649884,1.7984347661\H,6.80112659 28,0.2204131497,-1.4700406638\O,8.1725065199,-0.6564764931,-0.18208070 1\O,8.4788704111,1.3097427827,-1.3210410692\H,8.857348482,1.8844399471 ,-0.6291613769\O,7.6800689963,2.2715428746,0.9326404818\H,7.30470417,2 .5967341374,1.7669608842\O,5.4437968873,0.8754459461,2.4292333211\H,4. 6285715,1.0367170446,1.910782596\C,6.8985563523,-2.6232164963,-0.87223 315\O,7.6878020437,-2.4861577013,-1.947271803\O,6.0145879078,-3.445353 7683,-0.8050198777\H,8.3272374206,-1.7694296618,-1.7364109501\\Version =ES64L-G09RevD.01\HF=-2856.9697545\RMSD=3.831e-09\RMSF=2.191e-06\Dipol e=1.6114414,0.6504946,-0.5889603\Quadrupole=-4.9950491,12.7061829,-7.7 111338,20.1550217,41.1713603,5.2727638\PG=C01 [X(C27H38O24)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Leave Link 9999 at Sat Mar 29 14:57:48 2014, MaxMem= 1048576000 cpu: 0.5 Job cpu time: 2 days 16 hours 45 minutes 26.7 seconds. File lengths (MBytes): RWF= 436 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 29 14:57:48 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 14:57:48 2014, MaxMem= 1048576000 cpu: 0.5 (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_Geom3d-213001/Gau-59529.chk" ---------------------------------------------------------------------- GalacEster4d_Geom5_AM1_BOMD_S0_MxPts500_StpSz32500_Micro0_Seed1-0 inpu t0418.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.5634727172,-0.1639728348,0.8971838136 C,0,-5.9846398585,0.0522506789,-0.8643550702 C,0,-6.6636307627,1.3791752697,-1.2420455132 C,0,-8.1793922468,1.2060687198,-1.0813912874 C,0,-8.4927569914,0.5288808034,0.2228609278 H,0,-6.4554271111,1.559614593,-2.3066155165 H,0,-8.6281269793,2.2087299555,-1.0964712326 H,0,-9.4784086108,0.6204568249,0.6660156614 H,0,-6.3590642572,-0.7285092666,-1.5377959475 O,0,-6.2741691094,-0.3312048591,0.4759130248 O,0,-4.5783131464,0.0621719385,-1.0388772602 O,0,-6.2582169315,2.4585649592,-0.4305877302 H,0,-5.3771590649,2.7414567476,-0.7503085784 O,0,-8.6176371677,0.4432126985,-2.2179656566 H,0,-9.4968619859,0.0873262509,-2.0142772759 C,0,-7.8728918764,-0.7916199999,2.2321681709 O,0,-7.2122667711,-1.9028363384,2.612150832 O,0,-8.6956134405,-0.2974370813,2.9697778611 C,0,-6.5909099908,-2.8106702944,1.6797695861 H,0,-6.6168431403,-3.7826872937,2.1764002908 H,0,-7.1578418176,-2.8696055248,0.7458254667 H,0,-5.5614308583,-2.5242847729,1.4661417829 C,0,-2.438251156,-0.5464743171,-0.1775274825 C,0,-0.946200745,1.2609824333,-0.5569107082 C,0,-1.8212795878,2.0062738484,0.4782296069 C,0,-3.3022887962,1.8184413595,0.1304528729 C,0,-3.6975354751,0.3048223073,0.0680798909 H,0,-1.9269405783,-0.6832280526,0.7813526723 H,0,-1.5798073975,3.0762533787,0.4236573694 H,0,-3.9054179412,2.3173713516,0.8930312564 H,0,-4.1685251105,-0.0021451053,0.9986701123 H,0,-0.7173384163,1.9025430431,-1.411412427 O,0,-1.5804840527,0.1245795348,-1.1033836113 O,0,0.2631802017,0.9227226162,0.1085013145 O,0,-1.6434380177,1.5131492287,1.7991503545 H,0,-0.6915908267,1.5526391796,1.986161609 O,0,-3.5615600834,2.473467211,-1.1164854558 H,0,-3.6563888957,1.7669771001,-1.7812793687 C,0,-2.7970968154,-1.94456437,-0.6639257629 O,0,-2.1624525667,-2.3007653342,-1.7851170912 O,0,-3.560896898,-2.6578356708,-0.0474283421 C,0,-2.4505728649,-3.6312629396,-2.2567404584 H,0,-1.8530878753,-3.7525669805,-3.1598918845 H,0,-2.1696888891,-4.3709754845,-1.5031634595 H,0,-3.5154720296,-3.731842716,-2.4803207788 C,0,2.6273697056,0.9559402743,-0.4241217085 C,0,3.6350905738,-0.9591874111,0.5477722611 C,0,2.7479330923,-1.7474805702,-0.4516390905 C,0,1.3117035687,-1.2210933821,-0.402764599 C,0,1.2656674098,0.3104791963,-0.719143908 H,0,3.2817949952,0.7487877837,-1.2817925808 H,0,2.7463900241,-2.7965811834,-0.1278578284 H,0,0.708006614,-1.7492061676,-1.1498188643 H,0,1.0168178149,0.4671507331,-1.7703530868 H,0,3.5994461873,-1.4169385808,1.5388313574 O,0,3.1907754094,0.3807431516,0.7544300525 O,0,4.9497285996,-0.9639257831,0.0414553086 O,0,3.2065500301,-1.6330339779,-1.7863748368 H,0,4.0987044635,-2.0206455355,-1.8040401879 O,0,0.8213267199,-1.4953859862,0.9018413587 H,0,0.3483919451,-0.6929754044,1.1828678262 C,0,2.5312335506,2.4702322261,-0.3083245669 O,0,3.3490363525,2.9741694781,0.6308607579 O,0,1.8307372289,3.1388946348,-1.036476695 C,0,3.3392531363,4.4120069606,0.7489157809 H,0,3.6614647623,4.8720180325,-0.1881814141 H,0,2.3352366499,4.7647051669,0.9957847325 H,0,4.0371904309,4.6400430152,1.5539235918 C,0,7.2575243372,-1.6561659246,0.278409363 C,0,7.5228484265,0.5375051617,-0.7085229452 C,0,6.7963355407,1.2696551147,0.4395152753 C,0,6.404159167,0.2986633498,1.5667946855 C,0,6.0145462682,-1.0702087846,0.9893985209 H,0,7.822504611,-2.2389260955,1.0151909893 H,0,5.8884602021,1.7371240559,0.0346579602 H,0,7.3000971843,0.144469883,2.1795174556 H,0,5.7084933672,-1.7433649884,1.7984347661 H,0,6.8011265928,0.2204131497,-1.4700406638 O,0,8.1725065199,-0.6564764931,-0.182080701 O,0,8.4788704111,1.3097427827,-1.3210410692 H,0,8.857348482,1.8844399471,-0.6291613769 O,0,7.6800689963,2.2715428746,0.9326404818 H,0,7.30470417,2.5967341374,1.7669608842 O,0,5.4437968873,0.8754459461,2.4292333211 H,0,4.6285715,1.0367170446,1.910782596 C,0,6.8985563523,-2.6232164963,-0.87223315 O,0,7.6878020437,-2.4861577013,-1.947271803 O,0,6.0145879078,-3.4453537683,-0.8050198777 H,0,8.3272374206,-1.7694296618,-1.7364109501 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 14:57:49 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.341 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3667 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5073 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5377 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.097 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4238 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4171 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.534 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4099 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5026 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0986 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4373 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0846 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4353 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.979 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9701 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3474 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2104 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4421 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0918 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0897 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5397 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0953 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4294 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5232 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5468 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0928 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4115 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4212 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5328 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0982 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4211 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5656 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0928 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4322 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0872 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4369 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9708 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9747 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3367 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2133 calculate D2E/DX2 analytically ! ! R44 R(40,42) 1.4407 calculate D2E/DX2 analytically ! ! R45 R(42,43) 1.0897 calculate D2E/DX2 analytically ! ! R46 R(42,44) 1.0927 calculate D2E/DX2 analytically ! ! R47 R(42,45) 1.0928 calculate D2E/DX2 analytically ! ! R48 R(46,50) 1.5355 calculate D2E/DX2 analytically ! ! R49 R(46,51) 1.0985 calculate D2E/DX2 analytically ! ! R50 R(46,56) 1.4273 calculate D2E/DX2 analytically ! ! R51 R(46,62) 1.5218 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.5515 calculate D2E/DX2 analytically ! ! R53 R(47,55) 1.0922 calculate D2E/DX2 analytically ! ! R54 R(47,56) 1.4267 calculate D2E/DX2 analytically ! ! R55 R(47,57) 1.4088 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.5304 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.0979 calculate D2E/DX2 analytically ! ! R58 R(48,58) 1.416 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.5646 calculate D2E/DX2 analytically ! ! R60 R(49,53) 1.0961 calculate D2E/DX2 analytically ! ! R61 R(49,60) 1.4205 calculate D2E/DX2 analytically ! ! R62 R(50,54) 1.0916 calculate D2E/DX2 analytically ! ! R63 R(57,73) 1.4296 calculate D2E/DX2 analytically ! ! R64 R(58,59) 0.9729 calculate D2E/DX2 analytically ! ! R65 R(60,61) 0.9729 calculate D2E/DX2 analytically ! ! R66 R(62,63) 1.3434 calculate D2E/DX2 analytically ! ! R67 R(62,64) 1.2116 calculate D2E/DX2 analytically ! ! R68 R(63,65) 1.4427 calculate D2E/DX2 analytically ! ! R69 R(65,66) 1.0925 calculate D2E/DX2 analytically ! ! R70 R(65,67) 1.0924 calculate D2E/DX2 analytically ! ! R71 R(65,68) 1.0896 calculate D2E/DX2 analytically ! ! R72 R(69,73) 1.5472 calculate D2E/DX2 analytically ! ! R73 R(69,74) 1.0962 calculate D2E/DX2 analytically ! ! R74 R(69,79) 1.4313 calculate D2E/DX2 analytically ! ! R75 R(69,86) 1.5453 calculate D2E/DX2 analytically ! ! R76 R(70,71) 1.5433 calculate D2E/DX2 analytically ! ! R77 R(70,78) 1.0961 calculate D2E/DX2 analytically ! ! R78 R(70,79) 1.4577 calculate D2E/DX2 analytically ! ! R79 R(70,80) 1.3731 calculate D2E/DX2 analytically ! ! R80 R(71,72) 1.5386 calculate D2E/DX2 analytically ! ! R81 R(71,75) 1.0985 calculate D2E/DX2 analytically ! ! R82 R(71,82) 1.4241 calculate D2E/DX2 analytically ! ! R83 R(72,73) 1.5359 calculate D2E/DX2 analytically ! ! R84 R(72,76) 1.0963 calculate D2E/DX2 analytically ! ! R85 R(72,84) 1.4138 calculate D2E/DX2 analytically ! ! R86 R(73,77) 1.0961 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) 0.9795 calculate D2E/DX2 analytically ! ! R90 R(86,87) 1.3407 calculate D2E/DX2 analytically ! ! R91 R(86,88) 1.2091 calculate D2E/DX2 analytically ! ! R92 R(87,89) 0.9834 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.1921 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 121.2154 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 114.5651 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 108.2214 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 111.9521 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 113.6977 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 108.4699 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 105.5515 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 108.6393 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.2527 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 107.2047 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 113.098 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 107.8774 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 108.073 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 112.1548 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.3538 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.4075 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 106.1619 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.758 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.5566 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 110.4268 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.6543 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 117.9001 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 120.4067 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 116.683 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 121.0097 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 106.9792 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 107.7587 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 119.507 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.6134 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 119.8734 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 123.2357 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 104.8399 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 111.2564 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 111.6147 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 109.1473 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.2167 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.6535 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.1309 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 109.5443 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 111.4532 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 110.2144 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 105.959 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 111.4349 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 111.0321 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 113.1272 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 106.425 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 105.31 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 109.1252 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 111.8414 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 109.6162 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 108.1662 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 112.5831 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 108.6959 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 106.8144 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 110.8997 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.8035 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 108.601 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 108.4456 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 109.2606 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.2098 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 107.3876 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 106.5823 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 110.4321 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.2773 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 109.5362 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 109.5559 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.379 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 113.3811 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 115.1765 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.7155 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 106.2561 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 113.6155 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 121.7111 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 124.6395 calculate D2E/DX2 analytically ! ! A76 A(39,40,42) 115.1965 calculate D2E/DX2 analytically ! ! A77 A(40,42,43) 105.3355 calculate D2E/DX2 analytically ! ! A78 A(40,42,44) 110.3657 calculate D2E/DX2 analytically ! ! A79 A(40,42,45) 110.2956 calculate D2E/DX2 analytically ! ! A80 A(43,42,44) 110.8117 calculate D2E/DX2 analytically ! ! A81 A(43,42,45) 110.7635 calculate D2E/DX2 analytically ! ! A82 A(44,42,45) 109.2265 calculate D2E/DX2 analytically ! ! A83 A(50,46,51) 107.3984 calculate D2E/DX2 analytically ! ! A84 A(50,46,56) 109.8334 calculate D2E/DX2 analytically ! ! A85 A(50,46,62) 112.1408 calculate D2E/DX2 analytically ! ! A86 A(51,46,56) 109.4825 calculate D2E/DX2 analytically ! ! A87 A(51,46,62) 106.5404 calculate D2E/DX2 analytically ! ! A88 A(56,46,62) 111.2918 calculate D2E/DX2 analytically ! ! A89 A(48,47,55) 110.6635 calculate D2E/DX2 analytically ! ! A90 A(48,47,56) 113.1037 calculate D2E/DX2 analytically ! ! A91 A(48,47,57) 107.4797 calculate D2E/DX2 analytically ! ! A92 A(55,47,56) 104.5962 calculate D2E/DX2 analytically ! ! A93 A(55,47,57) 110.8026 calculate D2E/DX2 analytically ! ! A94 A(56,47,57) 110.2325 calculate D2E/DX2 analytically ! ! A95 A(47,48,49) 109.9546 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 107.2368 calculate D2E/DX2 analytically ! ! A97 A(47,48,58) 112.3911 calculate D2E/DX2 analytically ! ! A98 A(49,48,52) 108.5368 calculate D2E/DX2 analytically ! ! A99 A(49,48,58) 107.8338 calculate D2E/DX2 analytically ! ! A100 A(52,48,58) 110.8346 calculate D2E/DX2 analytically ! ! A101 A(48,49,50) 110.9678 calculate D2E/DX2 analytically ! ! A102 A(48,49,53) 109.2313 calculate D2E/DX2 analytically ! ! A103 A(48,49,60) 106.6718 calculate D2E/DX2 analytically ! ! A104 A(50,49,53) 108.5189 calculate D2E/DX2 analytically ! ! A105 A(50,49,60) 111.3823 calculate D2E/DX2 analytically ! ! A106 A(53,49,60) 110.047 calculate D2E/DX2 analytically ! ! A107 A(34,50,46) 109.2026 calculate D2E/DX2 analytically ! ! A108 A(34,50,49) 108.7319 calculate D2E/DX2 analytically ! ! A109 A(34,50,54) 109.5409 calculate D2E/DX2 analytically ! ! A110 A(46,50,49) 110.2755 calculate D2E/DX2 analytically ! ! A111 A(46,50,54) 109.0783 calculate D2E/DX2 analytically ! ! A112 A(49,50,54) 109.9955 calculate D2E/DX2 analytically ! ! A113 A(46,56,47) 112.4452 calculate D2E/DX2 analytically ! ! A114 A(47,57,73) 117.1939 calculate D2E/DX2 analytically ! ! A115 A(48,58,59) 106.3754 calculate D2E/DX2 analytically ! ! A116 A(49,60,61) 105.8937 calculate D2E/DX2 analytically ! ! A117 A(46,62,63) 112.8308 calculate D2E/DX2 analytically ! ! A118 A(46,62,64) 122.6812 calculate D2E/DX2 analytically ! ! A119 A(63,62,64) 124.4069 calculate D2E/DX2 analytically ! ! A120 A(62,63,65) 115.2724 calculate D2E/DX2 analytically ! ! A121 A(63,65,66) 110.3313 calculate D2E/DX2 analytically ! ! A122 A(63,65,67) 110.2729 calculate D2E/DX2 analytically ! ! A123 A(63,65,68) 105.349 calculate D2E/DX2 analytically ! ! A124 A(66,65,67) 109.2053 calculate D2E/DX2 analytically ! ! A125 A(66,65,68) 110.8969 calculate D2E/DX2 analytically ! ! A126 A(67,65,68) 110.7438 calculate D2E/DX2 analytically ! ! A127 A(73,69,74) 107.8501 calculate D2E/DX2 analytically ! ! A128 A(73,69,79) 113.3842 calculate D2E/DX2 analytically ! ! A129 A(73,69,86) 113.1131 calculate D2E/DX2 analytically ! ! A130 A(74,69,79) 104.9557 calculate D2E/DX2 analytically ! ! A131 A(74,69,86) 106.7084 calculate D2E/DX2 analytically ! ! A132 A(79,69,86) 110.2442 calculate D2E/DX2 analytically ! ! A133 A(71,70,78) 110.1269 calculate D2E/DX2 analytically ! ! A134 A(71,70,79) 109.2525 calculate D2E/DX2 analytically ! ! A135 A(71,70,80) 113.1271 calculate D2E/DX2 analytically ! ! A136 A(78,70,79) 107.904 calculate D2E/DX2 analytically ! ! A137 A(78,70,80) 108.1332 calculate D2E/DX2 analytically ! ! A138 A(79,70,80) 108.1471 calculate D2E/DX2 analytically ! ! A139 A(70,71,72) 111.4448 calculate D2E/DX2 analytically ! ! A140 A(70,71,75) 108.4684 calculate D2E/DX2 analytically ! ! A141 A(70,71,82) 107.4106 calculate D2E/DX2 analytically ! ! A142 A(72,71,75) 109.1429 calculate D2E/DX2 analytically ! ! A143 A(72,71,82) 110.3933 calculate D2E/DX2 analytically ! ! A144 A(75,71,82) 109.945 calculate D2E/DX2 analytically ! ! A145 A(71,72,73) 110.5898 calculate D2E/DX2 analytically ! ! A146 A(71,72,76) 106.8539 calculate D2E/DX2 analytically ! ! A147 A(71,72,84) 111.2608 calculate D2E/DX2 analytically ! ! A148 A(73,72,76) 106.9814 calculate D2E/DX2 analytically ! ! A149 A(73,72,84) 114.8736 calculate D2E/DX2 analytically ! ! A150 A(76,72,84) 105.7579 calculate D2E/DX2 analytically ! ! A151 A(57,73,69) 108.7736 calculate D2E/DX2 analytically ! ! A152 A(57,73,72) 111.8366 calculate D2E/DX2 analytically ! ! A153 A(57,73,77) 109.0943 calculate D2E/DX2 analytically ! ! A154 A(69,73,72) 107.8482 calculate D2E/DX2 analytically ! ! A155 A(69,73,77) 109.3249 calculate D2E/DX2 analytically ! ! A156 A(72,73,77) 109.9204 calculate D2E/DX2 analytically ! ! A157 A(69,79,70) 113.79 calculate D2E/DX2 analytically ! ! A158 A(70,80,81) 106.5574 calculate D2E/DX2 analytically ! ! A159 A(71,82,83) 107.0542 calculate D2E/DX2 analytically ! ! A160 A(72,84,85) 108.0382 calculate D2E/DX2 analytically ! ! A161 A(69,86,87) 113.3496 calculate D2E/DX2 analytically ! ! A162 A(69,86,88) 123.6396 calculate D2E/DX2 analytically ! ! A163 A(87,86,88) 122.9904 calculate D2E/DX2 analytically ! ! A164 A(86,87,89) 106.5806 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -0.5396 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -178.2795 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 177.4522 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -0.2877 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -11.6164 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 170.272 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 151.223 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -29.6836 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -30.6034 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 148.49 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 59.986 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -56.1503 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 179.7081 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -59.5051 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -175.6414 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 60.217 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 176.9056 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 60.7694 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -63.3723 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 42.1576 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -77.1874 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 168.5467 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) 97.8706 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -143.6653 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) -27.5029 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 45.9604 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 165.5759 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -76.2811 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 161.6591 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -78.7254 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 39.4176 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -76.8699 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 42.7456 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 160.8886 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 78.035 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) -162.1399 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -43.3547 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -18.6269 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 159.057 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -136.8107 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 40.8732 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 99.77 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -82.546 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 162.8332 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 42.0026 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -81.0432 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 145.9188 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -95.1819 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 27.0803 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -23.2328 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 157.667 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -151.4819 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) -33.6321 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) 89.2091 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -159.257 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 81.2606 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -39.9484 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 80.6068 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -38.8756 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -160.0845 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -43.1833 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) -162.6657 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 76.1253 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 71.6637 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -47.1917 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) -164.5354 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 127.8213 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -54.2032 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -114.783 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 63.1926 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 5.1087 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -176.9158 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 88.4614 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -29.904 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -152.799 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -29.6918 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -148.0572 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 89.0478 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -152.8988 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 88.7357 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -34.1592 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) -33.66 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -155.0952 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 86.501 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,50) -175.2678 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,50) -55.384 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,50) 60.7243 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 57.1547 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 177.7852 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -65.8148 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 175.1909 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -64.1786 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 52.2214 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -65.0939 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 55.5366 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 171.9366 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 54.2549 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) 174.6208 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -67.0953 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -139.233 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) -22.146 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 98.5645 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 100.5215 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -142.3915 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) -21.681 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) -17.8479 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 99.2392 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -140.0504 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 105.8669 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -17.4608 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -136.9525 calculate D2E/DX2 analytically ! ! D112 D(24,34,50,46) 135.0268 calculate D2E/DX2 analytically ! ! D113 D(24,34,50,49) -104.6034 calculate D2E/DX2 analytically ! ! D114 D(24,34,50,54) 15.628 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,42) 178.4555 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,42) 0.5488 calculate D2E/DX2 analytically ! ! D117 D(39,40,42,43) -179.6524 calculate D2E/DX2 analytically ! ! D118 D(39,40,42,44) -59.9971 calculate D2E/DX2 analytically ! ! D119 D(39,40,42,45) 60.7864 calculate D2E/DX2 analytically ! ! D120 D(51,46,50,34) -160.0894 calculate D2E/DX2 analytically ! ! D121 D(51,46,50,49) 80.4918 calculate D2E/DX2 analytically ! ! D122 D(51,46,50,54) -40.4046 calculate D2E/DX2 analytically ! ! D123 D(56,46,50,34) 80.9264 calculate D2E/DX2 analytically ! ! D124 D(56,46,50,49) -38.4924 calculate D2E/DX2 analytically ! ! D125 D(56,46,50,54) -159.3888 calculate D2E/DX2 analytically ! ! D126 D(62,46,50,34) -43.3721 calculate D2E/DX2 analytically ! ! D127 D(62,46,50,49) -162.7908 calculate D2E/DX2 analytically ! ! D128 D(62,46,50,54) 76.3128 calculate D2E/DX2 analytically ! ! D129 D(50,46,56,47) 71.4926 calculate D2E/DX2 analytically ! ! D130 D(51,46,56,47) -46.2031 calculate D2E/DX2 analytically ! ! D131 D(62,46,56,47) -163.7178 calculate D2E/DX2 analytically ! ! D132 D(50,46,62,63) 143.4249 calculate D2E/DX2 analytically ! ! D133 D(50,46,62,64) -39.7177 calculate D2E/DX2 analytically ! ! D134 D(51,46,62,63) -99.3433 calculate D2E/DX2 analytically ! ! D135 D(51,46,62,64) 77.5141 calculate D2E/DX2 analytically ! ! D136 D(56,46,62,63) 19.941 calculate D2E/DX2 analytically ! ! D137 D(56,46,62,64) -163.2016 calculate D2E/DX2 analytically ! ! D138 D(55,47,48,49) 87.6615 calculate D2E/DX2 analytically ! ! D139 D(55,47,48,52) -30.1632 calculate D2E/DX2 analytically ! ! D140 D(55,47,48,58) -152.2081 calculate D2E/DX2 analytically ! ! D141 D(56,47,48,49) -29.3204 calculate D2E/DX2 analytically ! ! D142 D(56,47,48,52) -147.1451 calculate D2E/DX2 analytically ! ! D143 D(56,47,48,58) 90.81 calculate D2E/DX2 analytically ! ! D144 D(57,47,48,49) -151.2268 calculate D2E/DX2 analytically ! ! D145 D(57,47,48,52) 90.9485 calculate D2E/DX2 analytically ! ! D146 D(57,47,48,58) -31.0964 calculate D2E/DX2 analytically ! ! D147 D(48,47,56,46) -34.2566 calculate D2E/DX2 analytically ! ! D148 D(55,47,56,46) -154.7565 calculate D2E/DX2 analytically ! ! D149 D(57,47,56,46) 86.0929 calculate D2E/DX2 analytically ! ! D150 D(48,47,57,73) -143.0469 calculate D2E/DX2 analytically ! ! D151 D(55,47,57,73) -22.0226 calculate D2E/DX2 analytically ! ! D152 D(56,47,57,73) 93.2759 calculate D2E/DX2 analytically ! ! D153 D(47,48,49,50) 57.4383 calculate D2E/DX2 analytically ! ! D154 D(47,48,49,53) 177.0375 calculate D2E/DX2 analytically ! ! D155 D(47,48,49,60) -64.0513 calculate D2E/DX2 analytically ! ! D156 D(52,48,49,50) 174.4542 calculate D2E/DX2 analytically ! ! D157 D(52,48,49,53) -65.9465 calculate D2E/DX2 analytically ! ! D158 D(52,48,49,60) 52.9647 calculate D2E/DX2 analytically ! ! D159 D(58,48,49,50) -65.4171 calculate D2E/DX2 analytically ! ! D160 D(58,48,49,53) 54.1822 calculate D2E/DX2 analytically ! ! D161 D(58,48,49,60) 173.0934 calculate D2E/DX2 analytically ! ! D162 D(47,48,58,59) 61.9156 calculate D2E/DX2 analytically ! ! D163 D(49,48,58,59) -176.7335 calculate D2E/DX2 analytically ! ! D164 D(52,48,58,59) -58.064 calculate D2E/DX2 analytically ! ! D165 D(48,49,50,34) -142.8366 calculate D2E/DX2 analytically ! ! D166 D(48,49,50,46) -23.1326 calculate D2E/DX2 analytically ! ! D167 D(48,49,50,54) 97.214 calculate D2E/DX2 analytically ! ! D168 D(53,49,50,34) 97.1391 calculate D2E/DX2 analytically ! ! D169 D(53,49,50,46) -143.1569 calculate D2E/DX2 analytically ! ! D170 D(53,49,50,54) -22.8104 calculate D2E/DX2 analytically ! ! D171 D(60,49,50,34) -24.1519 calculate D2E/DX2 analytically ! ! D172 D(60,49,50,46) 95.5521 calculate D2E/DX2 analytically ! ! D173 D(60,49,50,54) -144.1013 calculate D2E/DX2 analytically ! ! D174 D(48,49,60,61) 136.7003 calculate D2E/DX2 analytically ! ! D175 D(50,49,60,61) 15.4742 calculate D2E/DX2 analytically ! ! D176 D(53,49,60,61) -104.9214 calculate D2E/DX2 analytically ! ! D177 D(47,57,73,69) 155.9503 calculate D2E/DX2 analytically ! ! D178 D(47,57,73,72) -85.0406 calculate D2E/DX2 analytically ! ! D179 D(47,57,73,77) 36.7715 calculate D2E/DX2 analytically ! ! D180 D(46,62,63,65) 177.6517 calculate D2E/DX2 analytically ! ! D181 D(64,62,63,65) 0.8577 calculate D2E/DX2 analytically ! ! D182 D(62,63,65,66) -61.046 calculate D2E/DX2 analytically ! ! D183 D(62,63,65,67) 59.6738 calculate D2E/DX2 analytically ! ! D184 D(62,63,65,68) 179.2075 calculate D2E/DX2 analytically ! ! D185 D(74,69,73,57) -148.7469 calculate D2E/DX2 analytically ! ! D186 D(74,69,73,72) 89.7749 calculate D2E/DX2 analytically ! ! D187 D(74,69,73,77) -29.7124 calculate D2E/DX2 analytically ! ! D188 D(79,69,73,57) 95.4911 calculate D2E/DX2 analytically ! ! D189 D(79,69,73,72) -25.9871 calculate D2E/DX2 analytically ! ! D190 D(79,69,73,77) -145.4744 calculate D2E/DX2 analytically ! ! D191 D(86,69,73,57) -30.9819 calculate D2E/DX2 analytically ! ! D192 D(86,69,73,72) -152.4601 calculate D2E/DX2 analytically ! ! D193 D(86,69,73,77) 88.0526 calculate D2E/DX2 analytically ! ! D194 D(73,69,79,70) -37.9367 calculate D2E/DX2 analytically ! ! D195 D(74,69,79,70) -155.3995 calculate D2E/DX2 analytically ! ! D196 D(86,69,79,70) 90.0377 calculate D2E/DX2 analytically ! ! D197 D(73,69,86,87) 140.0281 calculate D2E/DX2 analytically ! ! D198 D(73,69,86,88) -41.5725 calculate D2E/DX2 analytically ! ! D199 D(74,69,86,87) -101.5417 calculate D2E/DX2 analytically ! ! D200 D(74,69,86,88) 76.8577 calculate D2E/DX2 analytically ! ! D201 D(79,69,86,87) 11.9049 calculate D2E/DX2 analytically ! ! D202 D(79,69,86,88) -169.6957 calculate D2E/DX2 analytically ! ! D203 D(78,70,71,72) 92.1522 calculate D2E/DX2 analytically ! ! D204 D(78,70,71,75) -28.0223 calculate D2E/DX2 analytically ! ! D205 D(78,70,71,82) -146.8149 calculate D2E/DX2 analytically ! ! D206 D(79,70,71,72) -26.195 calculate D2E/DX2 analytically ! ! D207 D(79,70,71,75) -146.3694 calculate D2E/DX2 analytically ! ! D208 D(79,70,71,82) 94.838 calculate D2E/DX2 analytically ! ! D209 D(80,70,71,72) -146.7195 calculate D2E/DX2 analytically ! ! D210 D(80,70,71,75) 93.1061 calculate D2E/DX2 analytically ! ! D211 D(80,70,71,82) -25.6865 calculate D2E/DX2 analytically ! ! D212 D(71,70,79,69) 66.6835 calculate D2E/DX2 analytically ! ! D213 D(78,70,79,69) -53.0436 calculate D2E/DX2 analytically ! ! D214 D(80,70,79,69) -169.7922 calculate D2E/DX2 analytically ! ! D215 D(71,70,80,81) 33.3712 calculate D2E/DX2 analytically ! ! D216 D(78,70,80,81) 155.6199 calculate D2E/DX2 analytically ! ! D217 D(79,70,80,81) -87.78 calculate D2E/DX2 analytically ! ! D218 D(70,71,72,73) -35.243 calculate D2E/DX2 analytically ! ! D219 D(70,71,72,76) 80.8481 calculate D2E/DX2 analytically ! ! D220 D(70,71,72,84) -164.1683 calculate D2E/DX2 analytically ! ! D221 D(75,71,72,73) 84.5332 calculate D2E/DX2 analytically ! ! D222 D(75,71,72,76) -159.3757 calculate D2E/DX2 analytically ! ! D223 D(75,71,72,84) -44.3921 calculate D2E/DX2 analytically ! ! D224 D(82,71,72,73) -154.5177 calculate D2E/DX2 analytically ! ! D225 D(82,71,72,76) -38.4266 calculate D2E/DX2 analytically ! ! D226 D(82,71,72,84) 76.557 calculate D2E/DX2 analytically ! ! D227 D(70,71,82,83) -168.008 calculate D2E/DX2 analytically ! ! D228 D(72,71,82,83) -46.3155 calculate D2E/DX2 analytically ! ! D229 D(75,71,82,83) 74.1542 calculate D2E/DX2 analytically ! ! D230 D(71,72,73,57) -56.9668 calculate D2E/DX2 analytically ! ! D231 D(71,72,73,69) 62.5884 calculate D2E/DX2 analytically ! ! D232 D(71,72,73,77) -178.3027 calculate D2E/DX2 analytically ! ! D233 D(76,72,73,57) -172.9786 calculate D2E/DX2 analytically ! ! D234 D(76,72,73,69) -53.4234 calculate D2E/DX2 analytically ! ! D235 D(76,72,73,77) 65.6855 calculate D2E/DX2 analytically ! ! D236 D(84,72,73,57) 69.9843 calculate D2E/DX2 analytically ! ! D237 D(84,72,73,69) -170.4604 calculate D2E/DX2 analytically ! ! D238 D(84,72,73,77) -51.3515 calculate D2E/DX2 analytically ! ! D239 D(71,72,84,85) 63.7558 calculate D2E/DX2 analytically ! ! D240 D(73,72,84,85) -62.8521 calculate D2E/DX2 analytically ! ! D241 D(76,72,84,85) 179.417 calculate D2E/DX2 analytically ! ! D242 D(69,86,87,89) -0.3613 calculate D2E/DX2 analytically ! ! D243 D(88,86,87,89) -178.7726 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 14:57:49 2014, MaxMem= 1048576000 cpu: 0.2 (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 -7.563473 -0.163973 0.897184 2 6 0 -5.984640 0.052251 -0.864355 3 6 0 -6.663631 1.379175 -1.242046 4 6 0 -8.179392 1.206069 -1.081391 5 6 0 -8.492757 0.528881 0.222861 6 1 0 -6.455427 1.559615 -2.306616 7 1 0 -8.628127 2.208730 -1.096471 8 1 0 -9.478409 0.620457 0.666016 9 1 0 -6.359064 -0.728509 -1.537796 10 8 0 -6.274169 -0.331205 0.475913 11 8 0 -4.578313 0.062172 -1.038877 12 8 0 -6.258217 2.458565 -0.430588 13 1 0 -5.377159 2.741457 -0.750309 14 8 0 -8.617637 0.443213 -2.217966 15 1 0 -9.496862 0.087326 -2.014277 16 6 0 -7.872892 -0.791620 2.232168 17 8 0 -7.212267 -1.902836 2.612151 18 8 0 -8.695613 -0.297437 2.969778 19 6 0 -6.590910 -2.810670 1.679770 20 1 0 -6.616843 -3.782687 2.176400 21 1 0 -7.157842 -2.869606 0.745825 22 1 0 -5.561431 -2.524285 1.466142 23 6 0 -2.438251 -0.546474 -0.177527 24 6 0 -0.946201 1.260982 -0.556911 25 6 0 -1.821280 2.006274 0.478230 26 6 0 -3.302289 1.818441 0.130453 27 6 0 -3.697535 0.304822 0.068080 28 1 0 -1.926941 -0.683228 0.781353 29 1 0 -1.579807 3.076253 0.423657 30 1 0 -3.905418 2.317371 0.893031 31 1 0 -4.168525 -0.002145 0.998670 32 1 0 -0.717338 1.902543 -1.411412 33 8 0 -1.580484 0.124580 -1.103384 34 8 0 0.263180 0.922723 0.108501 35 8 0 -1.643438 1.513149 1.799150 36 1 0 -0.691591 1.552639 1.986162 37 8 0 -3.561560 2.473467 -1.116485 38 1 0 -3.656389 1.766977 -1.781279 39 6 0 -2.797097 -1.944564 -0.663926 40 8 0 -2.162453 -2.300765 -1.785117 41 8 0 -3.560897 -2.657836 -0.047428 42 6 0 -2.450573 -3.631263 -2.256740 43 1 0 -1.853088 -3.752567 -3.159892 44 1 0 -2.169689 -4.370975 -1.503163 45 1 0 -3.515472 -3.731843 -2.480321 46 6 0 2.627370 0.955940 -0.424122 47 6 0 3.635091 -0.959187 0.547772 48 6 0 2.747933 -1.747481 -0.451639 49 6 0 1.311704 -1.221093 -0.402765 50 6 0 1.265667 0.310479 -0.719144 51 1 0 3.281795 0.748788 -1.281793 52 1 0 2.746390 -2.796581 -0.127858 53 1 0 0.708007 -1.749206 -1.149819 54 1 0 1.016818 0.467151 -1.770353 55 1 0 3.599446 -1.416939 1.538831 56 8 0 3.190775 0.380743 0.754430 57 8 0 4.949729 -0.963926 0.041455 58 8 0 3.206550 -1.633034 -1.786375 59 1 0 4.098704 -2.020646 -1.804040 60 8 0 0.821327 -1.495386 0.901841 61 1 0 0.348392 -0.692975 1.182868 62 6 0 2.531234 2.470232 -0.308325 63 8 0 3.349036 2.974169 0.630861 64 8 0 1.830737 3.138895 -1.036477 65 6 0 3.339253 4.412007 0.748916 66 1 0 3.661465 4.872018 -0.188181 67 1 0 2.335237 4.764705 0.995785 68 1 0 4.037190 4.640043 1.553924 69 6 0 7.257524 -1.656166 0.278409 70 6 0 7.522848 0.537505 -0.708523 71 6 0 6.796336 1.269655 0.439515 72 6 0 6.404159 0.298663 1.566795 73 6 0 6.014546 -1.070209 0.989399 74 1 0 7.822505 -2.238926 1.015191 75 1 0 5.888460 1.737124 0.034658 76 1 0 7.300097 0.144470 2.179517 77 1 0 5.708493 -1.743365 1.798435 78 1 0 6.801127 0.220413 -1.470041 79 8 0 8.172507 -0.656476 -0.182081 80 8 0 8.478870 1.309743 -1.321041 81 1 0 8.857348 1.884440 -0.629161 82 8 0 7.680069 2.271543 0.932640 83 1 0 7.304704 2.596734 1.766961 84 8 0 5.443797 0.875446 2.429233 85 1 0 4.628572 1.036717 1.910783 86 6 0 6.898556 -2.623216 -0.872233 87 8 0 7.687802 -2.486158 -1.947272 88 8 0 6.014588 -3.445354 -0.805020 89 1 0 8.327237 -1.769430 -1.736411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1353849 0.0220744 0.0207909 Leave Link 202 at Sat Mar 29 14:57:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7739.5317747649 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 14:57:49 2014, MaxMem= 1048576000 cpu: 0.7 (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= 699 716 716 722 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:57:54 2014, MaxMem= 1048576000 cpu: 42.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:57:55 2014, MaxMem= 1048576000 cpu: 2.0 (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_Geom3d-213001/Gau-59529.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 14:58:00 2014, MaxMem= 1048576000 cpu: 39.1 (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= -2856.96975450686 DIIS: error= 2.03D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96975450686 IErMin= 1 ErrMin= 2.03D-08 ErrMax= 2.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-13 BMatP= 9.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=2.38D-07 OVMax= 2.97D-07 SCF Done: E(RB3LYP) = -2856.96975451 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0086 KE= 2.832477880088D+03 PE=-2.217121450776D+04 EE= 8.742235098400D+03 Leave Link 502 at Sat Mar 29 14:58:46 2014, MaxMem= 1048576000 cpu: 371.0 (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 14:58:46 2014, MaxMem= 1048576000 cpu: 0.4 (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 14:58:52 2014, MaxMem= 1048576000 cpu: 43.7 (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 14:58:52 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 15:21:10 2014, MaxMem= 1048576000 cpu: 10680.5 (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= 2.39D+02 4.05D+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= 6.22D+01 1.23D+00. 267 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 4.76D-01 5.58D-02. 267 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 2.15D-03 3.47D-03. 267 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 4.26D-06 1.00D-04. 234 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 4.72D-09 3.06D-06. 14 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 4.21D-12 9.60D-08. 3 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 3.69D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 1589 with 270 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.38 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 17:50:00 2014, MaxMem= 1048576000 cpu: 71287.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22454 -19.20903 -19.20403 -19.20253 -19.19781 Alpha occ. eigenvalues -- -19.19389 -19.19131 -19.18937 -19.18782 -19.18495 Alpha occ. eigenvalues -- -19.18440 -19.18020 -19.17838 -19.17291 -19.17269 Alpha occ. eigenvalues -- -19.16378 -19.16098 -19.16097 -19.15747 -19.15489 Alpha occ. eigenvalues -- -19.14974 -19.14849 -19.14395 -19.12999 -10.34421 Alpha occ. eigenvalues -- -10.33362 -10.33141 -10.31847 -10.31043 -10.30996 Alpha occ. eigenvalues -- -10.30936 -10.30806 -10.28171 -10.27767 -10.27667 Alpha occ. eigenvalues -- -10.27138 -10.26865 -10.26752 -10.26682 -10.26397 Alpha occ. eigenvalues -- -10.26214 -10.26149 -10.26108 -10.26063 -10.25445 Alpha occ. eigenvalues -- -10.25341 -10.25118 -10.25073 -10.24632 -10.23470 Alpha occ. eigenvalues -- -10.19720 -1.13400 -1.12220 -1.12015 -1.11353 Alpha occ. eigenvalues -- -1.10926 -1.10416 -1.09297 -1.09021 -1.06529 Alpha occ. eigenvalues -- -1.05458 -1.05320 -1.04773 -1.04536 -1.04152 Alpha occ. eigenvalues -- -1.03905 -1.03790 -1.03429 -1.03137 -1.02871 Alpha occ. eigenvalues -- -1.02818 -1.02550 -1.02295 -1.01777 -1.01144 Alpha occ. eigenvalues -- -0.82592 -0.81750 -0.81004 -0.80275 -0.78667 Alpha occ. eigenvalues -- -0.78277 -0.78068 -0.77353 -0.74981 -0.73879 Alpha occ. eigenvalues -- -0.72163 -0.69720 -0.69624 -0.69126 -0.68974 Alpha occ. eigenvalues -- -0.66711 -0.66422 -0.65562 -0.64656 -0.62531 Alpha occ. eigenvalues -- -0.61185 -0.60796 -0.60293 -0.59585 -0.58677 Alpha occ. eigenvalues -- -0.57574 -0.57498 -0.56916 -0.56685 -0.56460 Alpha occ. eigenvalues -- -0.56159 -0.55557 -0.55414 -0.54665 -0.54326 Alpha occ. eigenvalues -- -0.53726 -0.53301 -0.52875 -0.52749 -0.52353 Alpha occ. eigenvalues -- -0.51566 -0.51397 -0.51281 -0.51080 -0.50509 Alpha occ. eigenvalues -- -0.49996 -0.49764 -0.49490 -0.49341 -0.48856 Alpha occ. eigenvalues -- -0.48687 -0.48246 -0.47766 -0.47166 -0.46908 Alpha occ. eigenvalues -- -0.46847 -0.46281 -0.45912 -0.45498 -0.45310 Alpha occ. eigenvalues -- -0.45118 -0.44903 -0.44441 -0.44102 -0.44092 Alpha occ. eigenvalues -- -0.43547 -0.43090 -0.42852 -0.42809 -0.42547 Alpha occ. eigenvalues -- -0.42377 -0.42062 -0.41426 -0.41173 -0.40632 Alpha occ. eigenvalues -- -0.39997 -0.39860 -0.39336 -0.39074 -0.38850 Alpha occ. eigenvalues -- -0.38542 -0.38207 -0.38062 -0.37750 -0.37362 Alpha occ. eigenvalues -- -0.37062 -0.36921 -0.36670 -0.36305 -0.35972 Alpha occ. eigenvalues -- -0.35870 -0.35729 -0.35335 -0.34492 -0.34348 Alpha occ. eigenvalues -- -0.33893 -0.33489 -0.33258 -0.32968 -0.32663 Alpha occ. eigenvalues -- -0.32377 -0.32063 -0.31719 -0.31692 -0.30956 Alpha occ. eigenvalues -- -0.30469 -0.30272 -0.30234 -0.30066 -0.29677 Alpha occ. eigenvalues -- -0.29356 -0.28941 -0.28509 -0.28440 -0.27950 Alpha occ. eigenvalues -- -0.27688 -0.27514 -0.27064 -0.26794 -0.26036 Alpha occ. eigenvalues -- -0.24174 Alpha virt. eigenvalues -- -0.04058 -0.01806 -0.00847 -0.00258 0.03159 Alpha virt. eigenvalues -- 0.04497 0.04609 0.05061 0.06336 0.06650 Alpha virt. eigenvalues -- 0.07217 0.07408 0.08182 0.08317 0.08636 Alpha virt. eigenvalues -- 0.08743 0.09488 0.09846 0.10024 0.10418 Alpha virt. eigenvalues -- 0.10701 0.10992 0.11422 0.11485 0.11791 Alpha virt. eigenvalues -- 0.12208 0.12382 0.12692 0.12989 0.13070 Alpha virt. eigenvalues -- 0.13349 0.13655 0.13699 0.13910 0.14103 Alpha virt. eigenvalues -- 0.14305 0.14630 0.14946 0.15065 0.15096 Alpha virt. eigenvalues -- 0.15197 0.15336 0.15539 0.16118 0.16311 Alpha virt. eigenvalues -- 0.16426 0.16752 0.17196 0.17441 0.17547 Alpha virt. eigenvalues -- 0.17765 0.18167 0.18615 0.18802 0.19187 Alpha virt. eigenvalues -- 0.19520 0.19976 0.20300 0.20651 0.20714 Alpha virt. eigenvalues -- 0.21208 0.21273 0.21609 0.22105 0.22412 Alpha virt. eigenvalues -- 0.22808 0.23045 0.23428 0.23841 0.24230 Alpha virt. eigenvalues -- 0.24660 0.25177 0.25437 0.25617 0.26220 Alpha virt. eigenvalues -- 0.27151 0.27621 0.28379 0.29365 0.29630 Alpha virt. eigenvalues -- 0.29829 0.30441 0.31691 0.32102 0.32410 Alpha virt. eigenvalues -- 0.32647 0.33276 0.34157 0.34817 0.34820 Alpha virt. eigenvalues -- 0.36151 0.36312 0.38217 0.39624 0.39840 Alpha virt. eigenvalues -- 0.41008 0.42652 0.47860 0.48169 0.48536 Alpha virt. eigenvalues -- 0.48932 0.49087 0.49594 0.50204 0.50438 Alpha virt. eigenvalues -- 0.50927 0.51244 0.51496 0.51636 0.51862 Alpha virt. eigenvalues -- 0.52931 0.53107 0.53541 0.53966 0.54062 Alpha virt. eigenvalues -- 0.54516 0.54875 0.55421 0.55849 0.56036 Alpha virt. eigenvalues -- 0.56292 0.56527 0.56666 0.56917 0.57058 Alpha virt. eigenvalues -- 0.57938 0.57999 0.58389 0.58607 0.59019 Alpha virt. eigenvalues -- 0.59228 0.59614 0.59724 0.59932 0.60514 Alpha virt. eigenvalues -- 0.60702 0.61082 0.61760 0.62311 0.62492 Alpha virt. eigenvalues -- 0.63173 0.63430 0.63454 0.63939 0.64508 Alpha virt. eigenvalues -- 0.64993 0.65193 0.65499 0.66175 0.66700 Alpha virt. eigenvalues -- 0.68079 0.68160 0.68329 0.68535 0.69108 Alpha virt. eigenvalues -- 0.69531 0.70190 0.70490 0.70848 0.71194 Alpha virt. eigenvalues -- 0.71766 0.71860 0.72813 0.73111 0.73306 Alpha virt. eigenvalues -- 0.73483 0.73798 0.74188 0.74799 0.74998 Alpha virt. eigenvalues -- 0.75599 0.76655 0.77026 0.78086 0.78248 Alpha virt. eigenvalues -- 0.78377 0.78682 0.78810 0.79719 0.79884 Alpha virt. eigenvalues -- 0.80388 0.80536 0.80765 0.81324 0.81750 Alpha virt. eigenvalues -- 0.82245 0.82814 0.82920 0.83394 0.83586 Alpha virt. eigenvalues -- 0.83754 0.84025 0.84081 0.84649 0.85086 Alpha virt. eigenvalues -- 0.85171 0.85730 0.85818 0.86199 0.86578 Alpha virt. eigenvalues -- 0.87130 0.87347 0.87574 0.87665 0.88247 Alpha virt. eigenvalues -- 0.88742 0.88842 0.89316 0.89511 0.89841 Alpha virt. eigenvalues -- 0.89952 0.90290 0.90693 0.90803 0.91397 Alpha virt. eigenvalues -- 0.91876 0.92173 0.92399 0.92594 0.92980 Alpha virt. eigenvalues -- 0.93440 0.93451 0.94123 0.95109 0.95489 Alpha virt. eigenvalues -- 0.95640 0.96562 0.96883 0.97400 0.97668 Alpha virt. eigenvalues -- 0.98211 0.99020 0.99209 0.99816 1.00090 Alpha virt. eigenvalues -- 1.00813 1.00946 1.01166 1.01324 1.01933 Alpha virt. eigenvalues -- 1.02894 1.03006 1.03180 1.03722 1.04122 Alpha virt. eigenvalues -- 1.04791 1.05218 1.05786 1.06009 1.06738 Alpha virt. eigenvalues -- 1.07107 1.07762 1.08040 1.08774 1.09075 Alpha virt. eigenvalues -- 1.09206 1.09613 1.10044 1.11328 1.11593 Alpha virt. eigenvalues -- 1.12427 1.12541 1.12873 1.13105 1.13719 Alpha virt. eigenvalues -- 1.14150 1.14432 1.14729 1.15800 1.16070 Alpha virt. eigenvalues -- 1.16489 1.17370 1.17875 1.18648 1.18877 Alpha virt. eigenvalues -- 1.19210 1.19897 1.20185 1.21137 1.21705 Alpha virt. eigenvalues -- 1.23254 1.23757 1.24087 1.25126 1.25178 Alpha virt. eigenvalues -- 1.25753 1.26112 1.27160 1.27913 1.28999 Alpha virt. eigenvalues -- 1.30408 1.31104 1.31670 1.32203 1.32818 Alpha virt. eigenvalues -- 1.33051 1.33351 1.33948 1.34597 1.35854 Alpha virt. eigenvalues -- 1.35891 1.36517 1.37219 1.37983 1.38690 Alpha virt. eigenvalues -- 1.39185 1.39451 1.40166 1.40380 1.40886 Alpha virt. eigenvalues -- 1.41657 1.42246 1.42996 1.43340 1.44354 Alpha virt. eigenvalues -- 1.45542 1.45694 1.46762 1.47176 1.48043 Alpha virt. eigenvalues -- 1.48537 1.49107 1.49570 1.49943 1.50383 Alpha virt. eigenvalues -- 1.51456 1.51665 1.52199 1.53399 1.53671 Alpha virt. eigenvalues -- 1.54422 1.54863 1.55123 1.55765 1.56625 Alpha virt. eigenvalues -- 1.56890 1.57754 1.58268 1.58997 1.59583 Alpha virt. eigenvalues -- 1.60372 1.61000 1.61238 1.61750 1.62648 Alpha virt. eigenvalues -- 1.62871 1.63749 1.64165 1.64932 1.65150 Alpha virt. eigenvalues -- 1.65828 1.66103 1.66863 1.67343 1.68111 Alpha virt. eigenvalues -- 1.68382 1.68559 1.69545 1.69909 1.70400 Alpha virt. eigenvalues -- 1.70581 1.70927 1.71416 1.71700 1.72052 Alpha virt. eigenvalues -- 1.72470 1.73163 1.73531 1.73818 1.74048 Alpha virt. eigenvalues -- 1.74984 1.75157 1.75665 1.76046 1.76318 Alpha virt. eigenvalues -- 1.76825 1.77017 1.77402 1.77483 1.78060 Alpha virt. eigenvalues -- 1.78421 1.78953 1.79247 1.79432 1.80153 Alpha virt. eigenvalues -- 1.80299 1.81020 1.81353 1.81839 1.82424 Alpha virt. eigenvalues -- 1.82962 1.83128 1.83698 1.84336 1.84660 Alpha virt. eigenvalues -- 1.84961 1.85198 1.85391 1.85987 1.86328 Alpha virt. eigenvalues -- 1.86954 1.87250 1.88143 1.88484 1.88775 Alpha virt. eigenvalues -- 1.89585 1.89690 1.90096 1.90820 1.92130 Alpha virt. eigenvalues -- 1.92266 1.92935 1.93363 1.93860 1.94371 Alpha virt. eigenvalues -- 1.94587 1.95280 1.95557 1.95990 1.96332 Alpha virt. eigenvalues -- 1.98009 1.98132 1.98239 1.98475 1.98877 Alpha virt. eigenvalues -- 1.99406 1.99862 2.00223 2.00521 2.00539 Alpha virt. eigenvalues -- 2.01480 2.02013 2.02966 2.03466 2.04439 Alpha virt. eigenvalues -- 2.04782 2.05007 2.05387 2.05725 2.05907 Alpha virt. eigenvalues -- 2.06619 2.07944 2.07952 2.08588 2.08845 Alpha virt. eigenvalues -- 2.09402 2.09674 2.10109 2.10501 2.11165 Alpha virt. eigenvalues -- 2.11302 2.11652 2.12245 2.12625 2.13212 Alpha virt. eigenvalues -- 2.13460 2.14282 2.14472 2.14762 2.15254 Alpha virt. eigenvalues -- 2.15443 2.16750 2.17061 2.17755 2.19351 Alpha virt. eigenvalues -- 2.19443 2.19921 2.20717 2.21349 2.22058 Alpha virt. eigenvalues -- 2.23062 2.24038 2.24878 2.24918 2.25399 Alpha virt. eigenvalues -- 2.25979 2.26334 2.27039 2.27566 2.28411 Alpha virt. eigenvalues -- 2.28782 2.28972 2.29344 2.30305 2.31419 Alpha virt. eigenvalues -- 2.32248 2.32731 2.33961 2.34416 2.35152 Alpha virt. eigenvalues -- 2.35462 2.35577 2.36345 2.37273 2.38474 Alpha virt. eigenvalues -- 2.39950 2.40487 2.41069 2.41617 2.41676 Alpha virt. eigenvalues -- 2.42557 2.42906 2.43690 2.44731 2.45592 Alpha virt. eigenvalues -- 2.46591 2.46654 2.47347 2.47745 2.48511 Alpha virt. eigenvalues -- 2.48738 2.49172 2.50183 2.50973 2.51286 Alpha virt. eigenvalues -- 2.52309 2.52686 2.53455 2.54119 2.54448 Alpha virt. eigenvalues -- 2.55147 2.55471 2.55679 2.56970 2.57343 Alpha virt. eigenvalues -- 2.58147 2.58999 2.59660 2.59846 2.60820 Alpha virt. eigenvalues -- 2.61764 2.61973 2.62608 2.63410 2.64375 Alpha virt. eigenvalues -- 2.64745 2.66258 2.66685 2.66893 2.68057 Alpha virt. eigenvalues -- 2.68354 2.69258 2.70444 2.70812 2.71648 Alpha virt. eigenvalues -- 2.72509 2.73571 2.74687 2.75485 2.76045 Alpha virt. eigenvalues -- 2.77053 2.77803 2.78982 2.79970 2.80508 Alpha virt. eigenvalues -- 2.80948 2.82096 2.82589 2.83174 2.83527 Alpha virt. eigenvalues -- 2.86098 2.87082 2.87492 2.88033 2.88465 Alpha virt. eigenvalues -- 2.88996 2.89423 2.90688 2.91746 2.92276 Alpha virt. eigenvalues -- 2.94433 2.94480 2.96262 2.97164 2.97582 Alpha virt. eigenvalues -- 2.98249 2.98884 2.99644 2.99876 3.00781 Alpha virt. eigenvalues -- 3.01790 3.04230 3.04691 3.06252 3.06793 Alpha virt. eigenvalues -- 3.08510 3.08957 3.10329 3.11038 3.11609 Alpha virt. eigenvalues -- 3.17731 3.19411 3.20149 3.26721 3.73975 Alpha virt. eigenvalues -- 3.74735 3.75920 3.79758 3.84129 3.89123 Alpha virt. eigenvalues -- 3.92954 3.93377 3.94401 3.97057 3.97885 Alpha virt. eigenvalues -- 4.02238 4.02969 4.03813 4.07832 4.08932 Alpha virt. eigenvalues -- 4.12736 4.14081 4.18669 4.20185 4.23372 Alpha virt. eigenvalues -- 4.24456 4.25044 4.25361 4.28588 4.31846 Alpha virt. eigenvalues -- 4.32095 4.32681 4.34817 4.36570 4.37439 Alpha virt. eigenvalues -- 4.38425 4.39230 4.40598 4.42282 4.46624 Alpha virt. eigenvalues -- 4.49003 4.49630 4.52112 4.53007 4.56061 Alpha virt. eigenvalues -- 4.58161 4.59975 4.68087 4.69008 4.70521 Alpha virt. eigenvalues -- 4.72224 4.74993 4.77363 4.85833 4.90952 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.320495 2 C 0.394233 3 C 0.052861 4 C 0.099792 5 C -0.218961 6 H 0.141635 7 H 0.153819 8 H 0.171923 9 H 0.159115 10 O -0.532839 11 O -0.557247 12 O -0.654940 13 H 0.438119 14 O -0.633834 15 H 0.394052 16 C 0.555815 17 O -0.442882 18 O -0.439777 19 C -0.234654 20 H 0.169238 21 H 0.149748 22 H 0.208252 23 C 0.009250 24 C 0.353997 25 C 0.050815 26 C 0.092167 27 C 0.105675 28 H 0.190125 29 H 0.157712 30 H 0.178158 31 H 0.204825 32 H 0.176802 33 O -0.503449 34 O -0.560860 35 O -0.635868 36 H 0.415026 37 O -0.656553 38 H 0.424977 39 C 0.649859 40 O -0.433915 41 O -0.487781 42 C -0.224122 43 H 0.174478 44 H 0.178352 45 H 0.173960 46 C 0.005797 47 C 0.358826 48 C 0.053302 49 C 0.125794 50 C 0.121020 51 H 0.204865 52 H 0.162489 53 H 0.162496 54 H 0.177203 55 H 0.163909 56 O -0.526689 57 O -0.518246 58 O -0.644160 59 H 0.426782 60 O -0.662278 61 H 0.418098 62 C 0.639377 63 O -0.448764 64 O -0.482902 65 C -0.225139 66 H 0.181632 67 H 0.178848 68 H 0.174304 69 C -0.007633 70 C 0.321476 71 C 0.108518 72 C 0.099152 73 C 0.078358 74 H 0.196018 75 H 0.141329 76 H 0.157278 77 H 0.163235 78 H 0.150982 79 O -0.533949 80 O -0.611349 81 H 0.429512 82 O -0.665401 83 H 0.415694 84 O -0.666822 85 H 0.438201 86 C 0.612983 87 O -0.572716 88 O -0.471844 89 H 0.442821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320495 2 C 0.553348 3 C 0.194496 4 C 0.253611 5 C -0.047038 10 O -0.532839 11 O -0.557247 12 O -0.216822 14 O -0.239782 16 C 0.555815 17 O -0.442882 18 O -0.439777 19 C 0.292585 23 C 0.199376 24 C 0.530799 25 C 0.208527 26 C 0.270325 27 C 0.310499 33 O -0.503449 34 O -0.560860 35 O -0.220842 37 O -0.231576 39 C 0.649859 40 O -0.433915 41 O -0.487781 42 C 0.302668 46 C 0.210662 47 C 0.522735 48 C 0.215791 49 C 0.288290 50 C 0.298223 56 O -0.526689 57 O -0.518246 58 O -0.217378 60 O -0.244180 62 C 0.639377 63 O -0.448764 64 O -0.482902 65 C 0.309646 69 C 0.188385 70 C 0.472458 71 C 0.249847 72 C 0.256431 73 C 0.241593 79 O -0.533949 80 O -0.181837 82 O -0.249708 84 O -0.228621 86 C 0.612983 87 O -0.129895 88 O -0.471844 APT charges: 1 1 C 0.425179 2 C 0.920319 3 C 0.324550 4 C 0.532988 5 C -0.250517 6 H -0.041540 7 H -0.076735 8 H 0.053957 9 H -0.056089 10 O -0.849662 11 O -0.882574 12 O -0.670793 13 H 0.401197 14 O -0.609341 15 H 0.257169 16 C 1.240060 17 O -0.829881 18 O -0.752640 19 C 0.478715 20 H -0.023717 21 H -0.025065 22 H 0.033705 23 C 0.352781 24 C 0.979796 25 C 0.367935 26 C 0.373666 27 C 0.433910 28 H 0.006635 29 H -0.060939 30 H -0.022379 31 H 0.031708 32 H -0.032756 33 O -0.823799 34 O -0.958809 35 O -0.595523 36 H 0.280103 37 O -0.667674 38 H 0.314277 39 C 1.111403 40 O -0.830497 41 O -0.736626 42 C 0.486602 43 H 0.001803 44 H -0.012513 45 H -0.020916 46 C 0.327726 47 C 0.931059 48 C 0.393863 49 C 0.378985 50 C 0.466351 51 H 0.007256 52 H -0.051473 53 H -0.048354 54 H -0.014111 55 H -0.039248 56 O -0.834634 57 O -0.903260 58 O -0.607979 59 H 0.307557 60 O -0.615885 61 H 0.311557 62 C 1.080137 63 O -0.840492 64 O -0.708396 65 C 0.483074 66 H -0.012668 67 H -0.015123 68 H 0.002356 69 C 0.310792 70 C 0.886905 71 C 0.359300 72 C 0.388456 73 C 0.465833 74 H -0.018374 75 H -0.066518 76 H -0.030429 77 H -0.042596 78 H -0.044464 79 O -0.786120 80 O -0.672784 81 H 0.338108 82 O -0.622918 83 H 0.288689 84 O -0.678094 85 H 0.376779 86 C 1.027124 87 O -0.715329 88 O -0.723225 89 H 0.383099 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.425179 2 C 0.864230 3 C 0.283010 4 C 0.456253 5 C -0.196560 10 O -0.849662 11 O -0.882574 12 O -0.269596 14 O -0.352172 16 C 1.240060 17 O -0.829881 18 O -0.752640 19 C 0.463638 23 C 0.359416 24 C 0.947040 25 C 0.306996 26 C 0.351287 27 C 0.465618 33 O -0.823799 34 O -0.958809 35 O -0.315420 37 O -0.353397 39 C 1.111403 40 O -0.830497 41 O -0.736626 42 C 0.454975 46 C 0.334982 47 C 0.891810 48 C 0.342390 49 C 0.330630 50 C 0.452239 56 O -0.834634 57 O -0.903260 58 O -0.300422 60 O -0.304328 62 C 1.080137 63 O -0.840492 64 O -0.708396 65 C 0.457639 69 C 0.292418 70 C 0.842441 71 C 0.292782 72 C 0.358027 73 C 0.423237 79 O -0.786120 80 O -0.334676 82 O -0.334229 84 O -0.301316 86 C 1.027124 87 O -0.332229 88 O -0.723225 Electronic spatial extent (au): = 48666.1551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0959 Y= 1.6534 Z= -1.4970 Tot= 4.6638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -307.2744 YY= -283.4657 ZZ= -310.9278 XY= 27.1091 XZ= 55.3769 YZ= 7.0920 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7184 YY= 17.0902 ZZ= -10.3718 XY= 27.1091 XZ= 55.3769 YZ= 7.0920 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 185.0161 YYY= 37.7070 ZZZ= -15.6030 XYY= 13.0426 XXY= -16.7953 XXZ= -148.4394 XZZ= 118.8760 YZZ= -7.5852 YYZ= 45.9420 XYZ= -37.6328 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50624.6115 YYYY= -6032.7780 ZZZZ= -3208.0512 XXXY= 546.0713 XXXZ= 4113.5742 YYYX= 809.9939 YYYZ= -42.2981 ZZZX= 740.7646 ZZZY= -161.5791 XXYY= -9494.3512 XXZZ= -10333.0774 YYZZ= -1489.7116 XXYZ= -82.5501 YYXZ= 454.6255 ZZXY= 39.4587 N-N= 7.739531774765D+03 E-N=-2.217121453323D+04 KE= 2.832477880088D+03 Exact polarizability: 420.339 -3.868 332.755 -1.861 3.056 292.059 Approx polarizability: 508.798 -8.093 469.390 -3.821 -11.368 490.282 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 17:50:02 2014, MaxMem= 1048576000 cpu: 11.9 (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 17:50:04 2014, MaxMem= 1048576000 cpu: 14.1 (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 17:50:04 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 29 18:14:38 2014, MaxMem= 1048576000 cpu: 11765.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.61143825D+00 6.50495438D-01-5.88959747D-01 Polarizability= 4.20339046D+02-3.86773421D+00 3.32754977D+02 -1.86060334D+00 3.05565953D+00 2.92059361D+02 Full mass-weighted force constant matrix: Low frequencies --- -5.5409 -2.6037 -0.0010 -0.0005 0.0018 1.9631 Low frequencies --- 9.1797 10.8014 14.4530 Diagonal vibrational polarizability: 852.7630894 726.5902527 316.3258334 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 8.1567 9.9683 14.3927 Red. masses -- 8.3401 7.8971 7.4700 Frc consts -- 0.0003 0.0005 0.0009 IR Inten -- 1.4736 0.8783 1.6497 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.05 0.04 0.01 0.06 0.01 0.08 0.04 2 6 0.00 -0.01 0.02 -0.01 -0.04 0.02 -0.02 0.02 0.01 3 6 -0.03 -0.01 0.05 -0.03 -0.05 -0.01 0.00 0.03 0.01 4 6 -0.03 -0.04 0.08 -0.02 -0.06 0.04 0.00 0.07 0.04 5 6 0.01 -0.06 0.08 0.02 -0.02 0.07 0.01 0.10 0.05 6 1 -0.06 0.01 0.05 -0.06 -0.09 -0.02 -0.01 0.02 0.00 7 1 -0.04 -0.04 0.10 -0.03 -0.06 0.01 0.02 0.08 0.03 8 1 0.02 -0.08 0.10 0.03 -0.01 0.09 0.02 0.13 0.07 9 1 0.00 0.00 0.01 -0.02 -0.06 0.05 -0.05 0.02 0.02 10 8 0.03 -0.03 0.02 0.03 0.00 0.03 -0.01 0.04 0.02 11 8 -0.01 0.02 -0.01 -0.01 -0.03 -0.02 -0.02 -0.01 -0.02 12 8 -0.03 -0.02 0.06 -0.02 -0.02 -0.06 0.04 0.03 -0.01 13 1 -0.04 0.00 0.04 -0.02 -0.03 -0.08 0.05 0.00 -0.03 14 8 -0.04 -0.03 0.08 -0.05 -0.10 0.07 -0.04 0.07 0.06 15 1 -0.03 -0.05 0.09 -0.04 -0.10 0.11 -0.04 0.09 0.08 16 6 0.07 -0.08 0.05 0.08 0.05 0.09 0.02 0.11 0.06 17 8 0.10 -0.07 0.02 0.10 0.07 0.11 0.00 0.10 0.06 18 8 0.08 -0.10 0.07 0.09 0.07 0.10 0.05 0.14 0.07 19 6 0.10 -0.05 0.00 0.08 0.04 0.12 -0.05 0.06 0.05 20 1 0.12 -0.05 -0.01 0.10 0.06 0.15 -0.06 0.07 0.07 21 1 0.08 -0.05 0.01 0.06 0.01 0.14 -0.07 0.07 0.07 22 1 0.09 -0.03 -0.02 0.07 0.04 0.09 -0.04 0.03 0.02 23 6 0.02 0.03 -0.05 0.01 0.01 -0.04 -0.02 -0.06 -0.04 24 6 -0.01 0.06 -0.03 0.00 0.01 -0.09 0.01 -0.08 -0.03 25 6 -0.01 0.03 -0.01 0.00 0.03 -0.10 0.02 -0.07 -0.02 26 6 -0.01 0.02 0.00 0.00 0.01 -0.09 0.02 -0.04 -0.02 27 6 0.01 0.01 -0.02 0.01 0.01 -0.04 0.00 -0.04 -0.03 28 1 0.03 0.02 -0.06 0.02 0.03 -0.04 -0.02 -0.08 -0.05 29 1 -0.03 0.04 0.01 -0.01 0.03 -0.13 0.05 -0.08 -0.01 30 1 -0.01 -0.01 0.02 0.00 0.03 -0.09 0.03 -0.03 -0.03 31 1 0.03 -0.01 -0.02 0.03 0.03 -0.02 0.00 -0.03 -0.02 32 1 -0.03 0.08 -0.02 -0.01 -0.01 -0.11 0.02 -0.08 -0.02 33 8 0.00 0.07 -0.05 0.00 0.00 -0.06 -0.01 -0.07 -0.04 34 8 0.00 0.06 -0.05 0.00 0.03 -0.09 0.00 -0.11 -0.03 35 8 0.01 0.01 -0.02 0.01 0.07 -0.09 0.01 -0.09 -0.02 36 1 0.01 0.02 -0.03 0.01 0.07 -0.10 0.01 -0.12 -0.03 37 8 -0.04 0.04 0.02 -0.02 -0.02 -0.10 0.04 -0.04 -0.02 38 1 -0.03 0.05 0.01 -0.02 -0.04 -0.08 0.02 -0.03 -0.03 39 6 0.03 0.04 -0.08 0.01 0.00 -0.01 -0.06 -0.04 -0.06 40 8 0.02 0.07 -0.10 -0.01 -0.01 -0.02 -0.08 -0.04 -0.08 41 8 0.05 0.02 -0.08 0.04 0.00 0.02 -0.06 -0.04 -0.06 42 6 0.03 0.08 -0.12 -0.01 -0.02 0.01 -0.11 -0.02 -0.09 43 1 0.02 0.11 -0.13 -0.04 -0.03 0.00 -0.13 -0.02 -0.10 44 1 0.05 0.07 -0.14 0.02 -0.01 0.01 -0.12 -0.04 -0.11 45 1 0.03 0.07 -0.11 -0.02 -0.04 0.04 -0.12 0.00 -0.08 46 6 0.00 0.06 -0.05 0.00 0.01 -0.04 0.00 -0.04 -0.01 47 6 -0.04 0.02 -0.06 -0.03 0.00 -0.03 0.03 -0.05 -0.04 48 6 -0.02 0.06 -0.10 -0.02 0.01 -0.05 0.06 -0.04 -0.07 49 6 -0.02 0.07 -0.10 -0.02 0.02 -0.08 0.05 -0.07 -0.07 50 6 -0.01 0.07 -0.07 0.00 0.02 -0.07 0.02 -0.07 -0.04 51 1 0.00 0.06 -0.05 0.02 0.00 -0.03 0.01 0.00 -0.01 52 1 -0.03 0.05 -0.13 -0.04 0.01 -0.05 0.08 -0.05 -0.11 53 1 -0.01 0.09 -0.13 -0.01 0.03 -0.09 0.06 -0.07 -0.09 54 1 -0.01 0.10 -0.06 0.02 0.03 -0.08 0.02 -0.05 -0.03 55 1 -0.09 0.01 -0.06 -0.05 -0.01 -0.03 0.02 -0.07 -0.05 56 8 -0.02 0.03 -0.05 -0.03 0.00 -0.03 0.01 -0.06 -0.02 57 8 -0.02 -0.01 -0.01 -0.03 0.00 -0.01 0.04 -0.02 -0.02 58 8 0.00 0.11 -0.08 0.01 0.00 -0.04 0.07 0.02 -0.07 59 1 0.01 0.13 -0.07 0.00 -0.03 -0.02 0.09 0.07 -0.07 60 8 -0.04 0.03 -0.12 -0.05 0.02 -0.09 0.05 -0.11 -0.08 61 1 -0.01 0.04 -0.09 -0.01 0.04 -0.08 0.01 -0.14 -0.07 62 6 0.01 0.05 -0.02 0.02 0.01 -0.04 -0.04 -0.05 0.03 63 8 0.01 0.03 -0.01 0.00 0.00 -0.02 -0.08 -0.05 0.07 64 8 0.02 0.07 -0.01 0.04 0.01 -0.06 -0.04 -0.05 0.03 65 6 0.03 0.03 0.02 0.01 0.00 -0.03 -0.13 -0.06 0.11 66 1 0.04 0.04 0.03 0.04 -0.01 -0.02 -0.12 -0.02 0.13 67 1 0.03 0.03 0.02 0.01 0.01 -0.05 -0.14 -0.10 0.10 68 1 0.02 0.00 0.03 -0.01 0.00 -0.01 -0.15 -0.06 0.13 69 6 -0.04 -0.03 0.12 -0.04 -0.03 0.00 0.06 0.07 0.04 70 6 0.00 -0.08 0.01 0.02 0.02 0.13 -0.02 0.06 0.01 71 6 -0.01 -0.02 -0.03 -0.01 -0.04 0.14 -0.06 0.05 -0.01 72 6 -0.05 0.03 0.00 -0.05 -0.09 0.08 -0.03 0.05 0.00 73 6 -0.06 0.01 0.04 -0.04 -0.06 0.01 0.03 0.03 0.01 74 1 -0.06 0.02 0.18 -0.07 -0.10 -0.03 0.08 0.12 0.07 75 1 0.00 -0.02 -0.07 0.01 -0.01 0.14 -0.07 0.01 -0.02 76 1 -0.07 0.04 0.02 -0.07 -0.13 0.11 -0.02 0.08 0.00 77 1 -0.11 0.05 0.06 -0.06 -0.10 -0.03 0.03 0.03 0.01 78 1 0.01 -0.11 0.01 0.04 0.06 0.09 0.00 0.03 0.00 79 8 -0.03 -0.07 0.08 -0.01 -0.02 0.09 0.02 0.10 0.03 80 8 0.02 -0.12 0.00 0.05 0.04 0.20 -0.04 0.09 0.01 81 1 0.02 -0.10 -0.02 0.03 0.00 0.24 -0.07 0.11 0.00 82 8 -0.01 -0.02 -0.06 -0.01 -0.07 0.22 -0.10 0.09 -0.01 83 1 -0.01 0.02 -0.07 -0.04 -0.11 0.23 -0.11 0.08 -0.01 84 8 -0.06 0.08 -0.04 -0.07 -0.13 0.08 -0.05 0.03 -0.01 85 1 -0.05 0.06 -0.05 -0.05 -0.08 0.06 -0.05 -0.01 -0.01 86 6 -0.01 -0.12 0.18 -0.03 0.05 -0.08 0.12 0.01 0.07 87 8 0.00 -0.18 0.18 0.01 0.11 -0.05 0.12 0.03 0.07 88 8 0.00 -0.13 0.23 -0.05 0.07 -0.17 0.17 -0.04 0.10 89 1 -0.01 -0.16 0.14 0.02 0.08 0.02 0.08 0.07 0.05 4 5 6 A A A Frequencies -- 15.3680 21.7406 28.9681 Red. masses -- 6.0094 7.1192 7.0268 Frc consts -- 0.0008 0.0020 0.0035 IR Inten -- 0.2861 0.3156 0.4623 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.04 -0.01 -0.01 0.05 -0.01 0.00 2 6 -0.01 0.04 0.01 0.00 0.04 0.03 0.03 0.03 -0.02 3 6 0.00 0.06 0.06 0.03 0.06 0.06 0.02 0.04 0.02 4 6 0.00 0.07 0.08 0.02 0.07 0.02 0.02 0.04 0.05 5 6 0.01 0.03 0.06 -0.02 0.02 -0.01 0.04 0.01 0.04 6 1 -0.02 0.09 0.07 0.05 0.09 0.07 0.00 0.06 0.02 7 1 0.01 0.07 0.12 0.03 0.07 0.05 0.02 0.04 0.08 8 1 0.01 0.02 0.08 -0.03 0.00 -0.04 0.05 0.00 0.06 9 1 -0.03 0.06 -0.01 0.00 0.06 0.00 0.03 0.05 -0.03 10 8 0.00 -0.01 0.00 -0.03 0.00 0.02 0.04 -0.01 -0.02 11 8 -0.01 0.03 0.00 0.00 0.01 0.05 0.03 0.04 -0.03 12 8 0.02 0.03 0.09 0.02 0.03 0.11 0.04 0.02 0.04 13 1 0.02 0.03 0.08 0.01 0.05 0.11 0.02 0.04 0.01 14 8 -0.03 0.11 0.06 0.04 0.12 -0.02 0.00 0.06 0.04 15 1 -0.03 0.11 0.06 0.03 0.12 -0.06 0.01 0.06 0.05 16 6 0.02 -0.05 0.01 -0.09 -0.06 -0.05 0.07 -0.05 -0.01 17 8 0.01 -0.07 -0.04 -0.12 -0.08 -0.07 0.06 -0.07 -0.06 18 8 0.03 -0.07 0.03 -0.11 -0.08 -0.06 0.10 -0.06 0.03 19 6 -0.01 -0.04 -0.08 -0.08 -0.05 -0.08 0.04 -0.04 -0.10 20 1 -0.01 -0.06 -0.11 -0.10 -0.07 -0.12 0.04 -0.06 -0.13 21 1 -0.02 -0.01 -0.07 -0.05 -0.01 -0.11 0.02 -0.01 -0.09 22 1 -0.01 -0.05 -0.08 -0.07 -0.04 -0.03 0.04 -0.04 -0.10 23 6 -0.01 -0.01 -0.03 -0.01 0.00 0.07 0.03 0.05 -0.02 24 6 0.01 -0.02 0.01 -0.01 -0.02 -0.02 0.03 0.04 -0.05 25 6 0.01 -0.03 0.02 0.03 0.00 0.00 0.03 0.06 -0.06 26 6 0.01 -0.01 0.03 0.02 0.01 0.04 0.03 0.05 -0.05 27 6 0.00 -0.01 -0.01 0.00 0.01 0.06 0.03 0.05 -0.03 28 1 -0.01 -0.05 -0.04 0.00 0.04 0.07 0.03 0.07 -0.02 29 1 0.02 -0.03 0.05 0.03 0.00 -0.03 0.03 0.06 -0.08 30 1 0.02 -0.03 0.05 0.04 0.02 0.06 0.04 0.05 -0.04 31 1 0.00 -0.02 -0.01 -0.01 0.03 0.05 0.03 0.06 -0.03 32 1 0.01 0.00 0.02 -0.04 -0.03 -0.04 0.04 0.02 -0.05 33 8 0.00 0.00 -0.02 -0.02 -0.03 0.03 0.02 0.04 -0.03 34 8 0.00 -0.04 0.00 0.02 0.00 -0.06 0.02 0.03 -0.03 35 8 0.02 -0.06 0.01 0.07 0.02 0.00 0.04 0.09 -0.05 36 1 0.01 -0.06 0.02 0.07 0.01 -0.03 0.04 0.09 -0.05 37 8 0.01 0.02 0.05 -0.01 0.01 0.05 0.01 0.04 -0.05 38 1 -0.01 0.04 0.03 -0.05 0.00 0.06 0.00 0.03 -0.04 39 6 -0.03 0.01 -0.07 -0.01 -0.02 0.13 0.05 0.03 0.01 40 8 -0.04 0.03 -0.09 0.00 -0.07 0.15 0.11 -0.01 0.06 41 8 -0.03 -0.01 -0.09 -0.02 0.01 0.15 0.03 0.05 0.00 42 6 -0.05 0.05 -0.13 0.01 -0.10 0.22 0.15 -0.03 0.10 43 1 -0.06 0.07 -0.13 0.01 -0.14 0.23 0.19 -0.06 0.14 44 1 -0.07 0.02 -0.15 0.01 -0.06 0.26 0.12 0.00 0.15 45 1 -0.06 0.08 -0.13 0.01 -0.12 0.22 0.16 -0.06 0.06 46 6 -0.01 -0.05 -0.04 0.01 0.02 -0.09 0.02 -0.05 0.00 47 6 0.00 0.01 0.05 0.00 0.00 -0.10 -0.03 -0.05 0.04 48 6 0.01 -0.04 0.09 0.02 0.02 -0.13 -0.05 -0.06 0.05 49 6 0.00 -0.05 0.06 0.01 0.01 -0.13 -0.04 -0.02 0.04 50 6 -0.01 -0.06 0.00 0.00 0.02 -0.09 0.01 -0.02 0.00 51 1 -0.01 -0.10 -0.03 0.00 0.02 -0.09 0.03 -0.07 0.01 52 1 0.01 -0.03 0.15 0.02 0.01 -0.16 -0.08 -0.05 0.08 53 1 0.01 -0.09 0.08 0.02 0.02 -0.14 -0.05 -0.02 0.05 54 1 -0.03 -0.10 0.00 -0.01 0.05 -0.08 0.03 -0.04 -0.01 55 1 0.01 0.06 0.07 -0.04 -0.01 -0.10 -0.02 -0.04 0.04 56 8 -0.01 0.02 -0.01 0.00 0.00 -0.09 -0.01 -0.04 0.02 57 8 0.00 0.01 0.05 0.01 -0.01 -0.06 -0.04 -0.08 0.02 58 8 0.01 -0.12 0.09 0.03 0.07 -0.12 -0.05 -0.10 0.05 59 1 0.00 -0.14 0.11 0.04 0.09 -0.11 -0.05 -0.09 0.06 60 8 0.00 -0.01 0.07 0.01 -0.03 -0.14 -0.05 0.03 0.04 61 1 -0.02 0.00 0.03 0.04 -0.02 -0.10 -0.01 0.06 0.03 62 6 -0.01 -0.04 -0.13 0.01 0.01 -0.08 0.03 -0.05 -0.02 63 8 0.03 0.02 -0.19 0.01 0.01 -0.08 -0.07 -0.05 0.07 64 8 -0.03 -0.08 -0.14 0.01 0.02 -0.07 0.12 -0.05 -0.10 65 6 0.03 0.03 -0.28 0.01 0.01 -0.07 -0.07 -0.04 0.06 66 1 0.00 -0.04 -0.32 0.01 0.01 -0.07 0.03 -0.05 0.10 67 1 0.04 0.04 -0.27 0.02 0.01 -0.07 -0.10 -0.04 -0.05 68 1 0.06 0.08 -0.32 0.02 0.00 -0.07 -0.16 -0.04 0.14 69 6 0.00 0.02 0.04 0.01 0.00 0.03 -0.01 0.02 -0.02 70 6 0.02 0.02 0.05 0.03 0.01 0.05 -0.15 0.04 -0.03 71 6 0.01 0.02 0.04 -0.01 0.00 0.03 -0.14 0.00 0.00 72 6 0.00 0.02 0.04 -0.04 -0.01 0.01 -0.06 -0.02 0.01 73 6 0.01 0.02 0.04 -0.02 -0.01 -0.02 -0.02 -0.04 0.01 74 1 0.00 0.00 0.03 -0.01 0.01 0.06 0.04 0.06 -0.02 75 1 0.01 0.02 0.03 0.00 -0.01 0.00 -0.17 -0.02 0.04 76 1 -0.01 0.03 0.05 -0.06 -0.02 0.03 -0.04 0.01 -0.02 77 1 0.01 0.02 0.05 -0.05 -0.02 -0.03 0.02 -0.05 0.01 78 1 0.03 0.02 0.04 0.06 0.01 0.02 -0.17 0.01 0.00 79 8 0.01 0.02 0.06 0.02 0.01 0.06 -0.08 0.07 -0.06 80 8 0.03 0.02 0.06 0.05 0.02 0.09 -0.21 0.09 -0.06 81 1 0.02 0.02 0.06 0.02 0.01 0.11 -0.20 0.10 -0.08 82 8 0.00 0.02 0.05 -0.04 0.00 0.07 -0.16 0.03 -0.02 83 1 -0.01 0.03 0.04 -0.06 -0.02 0.06 -0.14 0.01 0.00 84 8 -0.02 0.02 0.02 -0.07 -0.02 -0.01 -0.06 -0.07 0.04 85 1 -0.01 0.02 0.00 -0.05 -0.01 -0.04 -0.07 -0.07 0.06 86 6 0.00 0.04 0.01 0.06 -0.01 0.03 0.01 -0.01 0.01 87 8 0.03 0.04 0.03 0.09 0.00 0.05 -0.04 0.03 -0.03 88 8 -0.01 0.06 -0.02 0.08 -0.03 0.01 0.07 -0.07 0.05 89 1 0.03 0.03 0.05 0.07 0.01 0.06 -0.08 0.07 -0.06 7 8 9 A A A Frequencies -- 32.2967 33.3811 37.5799 Red. masses -- 5.8297 5.2340 5.3707 Frc consts -- 0.0036 0.0034 0.0045 IR Inten -- 0.1987 0.8953 1.0705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.04 0.01 0.01 0.00 0.02 2 6 0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 3 6 0.01 -0.03 -0.03 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 4 6 0.01 -0.05 -0.07 -0.02 0.02 0.01 -0.02 0.01 0.04 5 6 -0.01 -0.03 -0.06 0.00 0.05 0.03 0.00 0.02 0.05 6 1 0.04 -0.04 -0.02 -0.03 0.01 -0.01 -0.05 -0.02 -0.01 7 1 -0.01 -0.06 -0.10 -0.01 0.02 0.00 -0.01 0.02 0.04 8 1 -0.02 -0.04 -0.09 0.01 0.08 0.05 0.02 0.05 0.08 9 1 0.04 -0.03 0.03 -0.03 0.00 -0.01 -0.03 -0.01 -0.02 10 8 0.00 0.02 0.02 -0.01 0.01 -0.01 -0.01 -0.03 -0.02 11 8 0.02 0.00 0.03 -0.02 0.00 -0.02 -0.02 -0.02 -0.03 12 8 -0.03 -0.01 -0.03 -0.01 0.01 -0.01 0.01 0.00 -0.03 13 1 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.07 14 8 0.06 -0.08 -0.07 -0.04 0.00 0.03 -0.06 0.01 0.06 15 1 0.06 -0.09 -0.08 -0.03 0.01 0.05 -0.06 0.02 0.08 16 6 -0.03 0.04 -0.01 0.03 0.06 0.03 0.04 -0.02 0.02 17 8 0.02 0.09 0.06 -0.01 0.02 -0.01 -0.04 -0.09 -0.06 18 8 -0.08 0.03 -0.05 0.10 0.11 0.07 0.12 0.03 0.08 19 6 0.06 0.07 0.12 -0.11 0.00 -0.05 -0.13 -0.08 -0.13 20 1 0.08 0.09 0.16 -0.13 0.00 -0.05 -0.17 -0.10 -0.18 21 1 0.09 0.01 0.11 -0.17 0.03 -0.01 -0.17 0.00 -0.11 22 1 0.06 0.09 0.12 -0.11 -0.05 -0.11 -0.12 -0.13 -0.15 23 6 0.02 0.00 0.02 -0.01 -0.02 -0.04 -0.02 0.00 -0.01 24 6 0.00 0.02 0.06 -0.02 0.00 0.03 0.00 -0.02 -0.04 25 6 0.00 -0.02 0.09 -0.03 -0.04 0.05 -0.02 0.02 -0.07 26 6 0.00 -0.02 0.08 -0.02 -0.04 0.03 -0.01 0.02 -0.08 27 6 0.01 -0.02 0.04 -0.02 -0.04 -0.02 -0.02 0.02 -0.04 28 1 0.02 -0.02 0.01 -0.01 -0.03 -0.04 -0.03 0.02 0.00 29 1 -0.01 -0.02 0.13 -0.03 -0.04 0.09 -0.01 0.02 -0.11 30 1 -0.01 -0.04 0.09 -0.04 -0.06 0.04 -0.01 0.04 -0.10 31 1 0.01 -0.05 0.03 -0.02 -0.06 -0.03 -0.02 0.04 -0.03 32 1 -0.02 0.05 0.08 -0.02 0.03 0.05 0.01 -0.04 -0.05 33 8 0.01 0.03 0.03 -0.02 0.02 -0.02 -0.01 -0.03 -0.01 34 8 0.01 0.01 0.04 -0.02 -0.02 0.02 -0.02 -0.01 -0.01 35 8 0.00 -0.07 0.08 -0.03 -0.09 0.03 -0.03 0.06 -0.06 36 1 0.00 -0.05 0.08 -0.04 -0.08 0.05 -0.04 0.05 -0.05 37 8 0.01 0.01 0.10 -0.01 0.00 0.04 -0.01 -0.02 -0.10 38 1 0.04 0.03 0.07 0.00 0.01 0.03 -0.02 -0.04 -0.08 39 6 0.03 0.01 -0.02 0.03 -0.02 -0.06 -0.03 -0.01 0.02 40 8 0.04 0.04 -0.02 0.22 -0.07 0.07 -0.06 -0.02 0.01 41 8 0.02 -0.01 -0.04 -0.08 0.00 -0.16 -0.02 0.00 0.05 42 6 0.05 0.05 -0.05 0.32 -0.10 0.08 -0.08 -0.03 0.04 43 1 0.06 0.07 -0.05 0.48 -0.14 0.19 -0.11 -0.04 0.02 44 1 0.04 0.03 -0.07 0.20 -0.06 0.17 -0.06 -0.02 0.04 45 1 0.05 0.05 -0.07 0.36 -0.12 -0.10 -0.09 -0.03 0.07 46 6 0.00 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 0.06 47 6 -0.02 -0.03 -0.03 -0.01 0.01 -0.01 0.00 -0.02 0.02 48 6 -0.03 -0.01 -0.04 0.00 0.01 -0.02 0.00 0.00 0.00 49 6 -0.03 0.01 -0.03 -0.01 0.00 -0.02 0.00 0.01 0.00 50 6 -0.02 0.01 0.01 -0.02 0.00 0.00 0.01 0.01 0.02 51 1 -0.01 -0.03 -0.02 -0.03 0.02 -0.01 0.02 0.01 0.06 52 1 -0.04 -0.01 -0.06 0.01 0.01 -0.03 0.00 0.00 -0.02 53 1 -0.03 0.03 -0.04 0.00 0.00 -0.02 0.01 0.02 -0.01 54 1 -0.04 0.04 0.01 -0.04 0.01 0.01 0.04 0.02 0.01 55 1 -0.04 -0.04 -0.03 -0.01 0.01 -0.02 0.00 -0.04 0.01 56 8 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 -0.01 -0.03 0.05 57 8 -0.02 -0.05 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.02 58 8 -0.03 0.02 -0.04 0.00 0.03 -0.02 0.01 0.02 0.01 59 1 -0.02 0.04 -0.04 0.00 0.03 -0.02 0.01 0.02 0.00 60 8 -0.03 -0.02 -0.04 0.00 -0.02 -0.02 0.00 -0.01 -0.01 61 1 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.02 -0.02 -0.01 62 6 0.05 -0.01 -0.01 -0.03 0.01 0.00 0.05 0.00 0.08 63 8 0.16 -0.03 -0.10 0.00 0.01 -0.03 0.20 -0.04 -0.02 64 8 0.01 0.01 0.04 -0.07 0.01 0.03 -0.02 0.04 0.18 65 6 0.24 -0.03 -0.13 0.00 0.01 -0.03 0.29 -0.04 -0.02 66 1 0.17 -0.06 -0.17 -0.04 0.01 -0.05 0.18 -0.05 -0.07 67 1 0.28 0.03 -0.04 0.01 0.01 0.01 0.34 0.01 0.12 68 1 0.33 -0.04 -0.21 0.04 0.01 -0.06 0.42 -0.08 -0.12 69 6 0.00 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.02 0.00 70 6 -0.09 0.04 0.00 0.02 -0.01 0.01 -0.01 0.02 -0.01 71 6 -0.10 0.01 0.02 0.02 0.00 0.00 -0.01 0.02 -0.01 72 6 -0.06 -0.02 0.01 0.00 0.01 0.00 0.01 0.02 0.00 73 6 -0.03 -0.03 -0.01 -0.01 0.01 0.00 0.01 0.02 0.01 74 1 0.02 0.06 0.00 -0.03 -0.02 0.00 0.01 0.03 0.00 75 1 -0.12 -0.02 0.03 0.03 0.01 -0.01 -0.02 0.01 -0.01 76 1 -0.05 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.03 -0.01 77 1 -0.01 -0.04 -0.02 -0.02 0.01 0.00 0.01 0.02 0.02 78 1 -0.09 0.03 0.00 0.03 0.00 0.00 -0.01 0.01 -0.01 79 8 -0.05 0.06 -0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 80 8 -0.12 0.08 0.00 0.04 -0.02 0.02 -0.02 0.02 -0.02 81 1 -0.13 0.08 0.00 0.04 -0.02 0.02 -0.02 0.02 -0.02 82 8 -0.13 0.03 0.02 0.02 -0.01 0.01 -0.02 0.03 -0.02 83 1 -0.12 -0.01 0.04 0.02 0.00 0.00 -0.01 0.02 -0.01 84 8 -0.07 -0.06 0.03 -0.01 0.02 -0.01 0.01 0.02 0.01 85 1 -0.07 -0.05 0.03 0.00 0.02 -0.02 0.00 0.01 0.02 86 6 0.04 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.02 0.01 87 8 0.01 0.03 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.00 88 8 0.09 -0.06 0.04 -0.04 0.02 -0.02 0.01 0.01 0.02 89 1 -0.03 0.07 -0.02 0.00 -0.02 0.01 -0.01 0.02 0.00 10 11 12 A A A Frequencies -- 43.8453 48.5569 53.1661 Red. masses -- 5.6837 7.2950 8.4378 Frc consts -- 0.0064 0.0101 0.0141 IR Inten -- 4.6740 3.0003 0.8708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.03 0.00 2 6 -0.03 0.03 -0.01 0.02 0.00 0.01 -0.04 0.02 -0.03 3 6 -0.02 0.05 0.04 0.00 -0.02 -0.02 -0.09 -0.01 -0.03 4 6 -0.02 0.07 0.05 0.00 -0.06 -0.03 -0.08 -0.05 0.00 5 6 -0.02 0.01 0.02 0.00 -0.03 -0.02 -0.04 -0.05 0.01 6 1 -0.04 0.07 0.04 0.01 -0.03 -0.02 -0.12 -0.02 -0.04 7 1 0.00 0.08 0.12 -0.03 -0.07 -0.07 -0.11 -0.06 0.00 8 1 -0.02 -0.02 0.02 0.00 -0.04 -0.03 -0.04 -0.08 0.02 9 1 -0.06 0.06 -0.02 0.05 -0.02 0.01 0.00 -0.01 -0.02 10 8 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.02 0.01 -0.02 11 8 -0.04 0.01 -0.03 0.02 0.03 0.02 -0.04 0.09 -0.03 12 8 0.01 0.03 0.05 -0.04 -0.01 -0.02 -0.09 0.01 -0.06 13 1 0.00 0.04 0.02 -0.03 -0.01 0.01 -0.09 0.01 -0.05 14 8 -0.06 0.15 0.02 0.04 -0.10 -0.02 -0.08 -0.07 0.02 15 1 -0.06 0.15 0.02 0.04 -0.12 -0.03 -0.07 -0.10 0.04 16 6 -0.04 -0.06 -0.02 0.02 0.01 0.01 0.02 -0.04 0.00 17 8 0.10 0.05 0.05 -0.02 -0.02 -0.02 0.06 -0.02 -0.01 18 8 -0.17 -0.16 -0.10 0.06 0.05 0.03 0.01 -0.07 0.01 19 6 0.25 0.07 0.14 -0.07 -0.02 -0.05 0.07 0.00 -0.01 20 1 0.33 0.10 0.19 -0.09 -0.03 -0.07 0.11 0.00 -0.01 21 1 0.31 -0.04 0.11 -0.09 0.02 -0.04 0.06 -0.02 0.00 22 1 0.23 0.17 0.17 -0.06 -0.05 -0.06 0.06 0.03 -0.03 23 6 -0.02 0.00 -0.05 0.01 0.03 0.03 -0.05 0.07 -0.01 24 6 -0.01 -0.02 -0.05 0.00 0.03 0.03 -0.01 0.03 0.01 25 6 -0.01 0.00 -0.06 0.01 0.03 0.04 -0.02 0.07 -0.03 26 6 -0.01 0.01 -0.06 0.00 0.03 0.05 -0.03 0.08 -0.03 27 6 -0.02 0.01 -0.05 0.01 0.03 0.03 -0.05 0.09 -0.03 28 1 -0.02 0.02 -0.05 0.02 0.03 0.02 -0.06 0.07 0.00 29 1 0.00 0.00 -0.07 0.00 0.03 0.04 0.00 0.06 -0.05 30 1 0.00 0.01 -0.05 0.01 0.02 0.06 -0.01 0.09 -0.03 31 1 -0.01 0.02 -0.04 0.00 0.02 0.02 -0.06 0.10 -0.03 32 1 0.02 -0.02 -0.04 0.00 0.04 0.03 0.05 0.01 0.02 33 8 -0.02 0.00 -0.05 0.00 0.04 0.02 -0.04 0.05 0.00 34 8 -0.03 -0.04 -0.02 0.01 0.02 0.01 -0.04 -0.03 0.05 35 8 -0.02 0.02 -0.05 0.02 0.02 0.03 -0.06 0.09 -0.01 36 1 -0.01 0.00 -0.06 0.02 0.02 0.03 -0.06 0.06 0.00 37 8 -0.01 0.00 -0.06 -0.01 0.04 0.06 -0.04 0.09 -0.03 38 1 -0.04 0.00 -0.05 0.02 0.05 0.04 -0.01 0.09 -0.04 39 6 -0.01 -0.01 -0.03 0.01 0.04 0.02 -0.07 0.07 0.00 40 8 0.05 -0.04 0.02 0.00 0.05 0.01 0.00 0.03 0.05 41 8 -0.03 0.01 -0.04 0.01 0.03 0.01 -0.13 0.10 -0.04 42 6 0.09 -0.07 0.06 -0.01 0.06 -0.01 0.00 0.03 0.06 43 1 0.14 -0.10 0.09 -0.02 0.07 -0.01 0.07 -0.02 0.11 44 1 0.07 -0.03 0.11 -0.01 0.04 -0.02 -0.09 0.04 0.10 45 1 0.11 -0.10 0.01 -0.01 0.06 0.00 0.02 0.06 -0.03 46 6 -0.01 -0.03 0.04 0.00 -0.04 0.00 -0.02 0.01 -0.01 47 6 -0.01 -0.03 0.02 -0.04 -0.05 0.01 0.06 0.00 -0.04 48 6 0.00 -0.03 0.01 -0.05 -0.04 0.02 0.01 0.00 0.01 49 6 0.00 -0.03 -0.01 -0.05 -0.01 0.01 0.01 -0.01 0.12 50 6 0.00 -0.03 0.00 -0.02 -0.01 0.01 -0.03 -0.03 0.07 51 1 0.01 -0.02 0.05 0.00 -0.06 0.01 -0.09 0.04 -0.07 52 1 0.00 -0.03 0.02 -0.09 -0.04 0.04 0.05 0.00 -0.01 53 1 0.01 -0.03 -0.02 -0.05 0.00 0.01 -0.06 -0.04 0.19 54 1 0.02 -0.03 -0.01 -0.02 0.00 0.01 -0.05 -0.08 0.06 55 1 0.00 -0.04 0.02 -0.02 -0.04 0.01 0.06 0.03 -0.03 56 8 -0.04 -0.04 0.04 -0.03 -0.05 0.01 0.10 0.02 -0.07 57 8 -0.01 0.01 0.02 -0.04 -0.05 -0.01 0.05 -0.07 -0.07 58 8 0.02 -0.04 0.02 -0.05 -0.08 0.02 -0.08 0.04 -0.02 59 1 0.01 -0.05 0.03 -0.05 -0.10 0.04 -0.05 0.13 -0.07 60 8 -0.02 -0.04 -0.02 -0.07 0.00 0.00 0.14 0.04 0.18 61 1 -0.03 -0.05 -0.02 -0.02 0.03 0.02 0.01 -0.02 0.12 62 6 0.00 -0.03 0.06 0.03 -0.04 0.00 -0.07 0.00 0.01 63 8 0.06 -0.05 0.02 -0.01 -0.06 0.05 -0.01 0.03 -0.06 64 8 -0.04 -0.01 0.10 0.09 -0.02 -0.04 -0.16 -0.02 0.08 65 6 0.09 -0.05 0.03 0.02 -0.06 0.07 -0.06 0.03 -0.05 66 1 0.04 -0.05 0.02 0.09 -0.06 0.09 -0.17 0.05 -0.08 67 1 0.11 -0.04 0.10 0.01 -0.04 0.01 -0.04 -0.02 0.06 68 1 0.14 -0.08 -0.01 -0.03 -0.09 0.12 0.02 0.06 -0.12 69 6 -0.01 0.01 0.01 -0.02 -0.01 0.02 0.09 -0.03 -0.03 70 6 0.04 -0.01 -0.01 0.10 -0.05 -0.01 0.05 0.00 0.01 71 6 0.00 0.01 -0.04 -0.07 -0.02 -0.13 0.02 -0.05 0.01 72 6 0.00 0.04 -0.02 -0.04 0.04 -0.08 0.02 -0.08 -0.02 73 6 0.00 0.03 0.01 -0.04 0.01 -0.01 0.05 -0.07 -0.06 74 1 -0.03 -0.01 0.01 -0.07 -0.06 0.03 0.08 0.01 0.00 75 1 0.00 -0.02 -0.07 -0.10 -0.16 -0.24 0.01 -0.06 0.01 76 1 0.00 0.05 -0.02 -0.03 0.08 -0.09 0.03 -0.09 -0.02 77 1 0.00 0.05 0.03 -0.03 0.05 0.03 0.05 -0.09 -0.08 78 1 0.06 -0.02 -0.03 0.21 -0.09 -0.10 0.07 0.00 -0.01 79 8 0.01 0.00 0.04 0.04 -0.02 0.12 0.06 0.00 -0.01 80 8 0.06 -0.02 0.01 0.18 -0.06 0.10 0.05 0.03 0.04 81 1 0.03 0.00 0.01 0.05 0.00 0.12 0.03 0.02 0.06 82 8 -0.03 0.05 -0.06 -0.24 0.13 -0.14 -0.01 -0.04 0.05 83 1 -0.04 0.04 -0.05 -0.28 0.03 -0.12 -0.02 -0.09 0.07 84 8 0.01 0.06 -0.03 -0.02 0.08 -0.09 0.02 -0.11 0.00 85 1 0.00 0.03 -0.02 -0.04 0.03 -0.08 0.03 -0.07 0.00 86 6 -0.01 0.03 -0.01 0.05 0.04 -0.05 0.17 -0.07 -0.01 87 8 0.03 0.01 0.02 0.21 -0.01 0.07 0.18 -0.05 0.00 88 8 -0.05 0.07 -0.05 -0.02 0.10 -0.18 0.22 -0.13 0.00 89 1 0.05 -0.01 0.05 0.22 -0.05 0.16 0.13 -0.01 0.00 13 14 15 A A A Frequencies -- 60.2521 64.1308 71.2028 Red. masses -- 7.9407 7.1177 6.6413 Frc consts -- 0.0170 0.0172 0.0198 IR Inten -- 0.4505 5.5368 5.8944 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.10 0.02 0.00 -0.04 0.02 0.05 0.05 2 6 0.04 0.03 -0.14 0.01 -0.02 -0.08 0.03 0.01 0.07 3 6 0.01 0.04 -0.04 0.06 0.03 0.00 0.03 -0.01 -0.01 4 6 0.02 -0.02 -0.05 0.06 0.11 0.03 0.03 -0.02 -0.01 5 6 0.05 -0.02 -0.04 0.05 0.10 0.02 0.02 0.00 0.00 6 1 0.01 0.13 -0.02 0.05 0.07 0.01 0.03 -0.08 -0.02 7 1 -0.03 -0.03 -0.05 0.12 0.14 0.06 0.02 -0.03 -0.04 8 1 0.08 0.03 0.03 0.08 0.19 0.08 -0.01 -0.05 -0.05 9 1 0.10 0.08 -0.22 -0.02 0.05 -0.14 0.02 -0.03 0.13 10 8 0.03 -0.11 -0.18 -0.02 -0.11 -0.11 0.05 0.11 0.10 11 8 0.05 0.11 -0.08 0.01 -0.11 -0.05 0.03 -0.01 0.05 12 8 -0.02 -0.01 0.05 0.13 -0.02 0.04 0.02 0.04 -0.08 13 1 -0.02 0.03 0.09 0.10 0.00 -0.02 0.03 0.00 -0.07 14 8 0.05 -0.03 -0.05 -0.01 0.17 0.02 0.04 -0.05 0.01 15 1 0.08 -0.10 -0.04 -0.02 0.21 0.03 0.03 -0.03 0.00 16 6 0.17 0.01 -0.05 0.05 0.02 -0.02 -0.02 0.00 0.01 17 8 0.22 0.05 -0.03 0.06 0.04 0.00 -0.05 -0.04 -0.04 18 8 0.23 0.05 -0.01 0.07 0.05 -0.02 -0.03 -0.03 0.02 19 6 0.15 -0.02 -0.01 0.03 -0.01 0.03 -0.02 0.03 -0.08 20 1 0.17 0.01 0.05 0.02 0.01 0.08 -0.05 -0.01 -0.16 21 1 0.10 -0.07 0.03 0.03 -0.04 0.04 0.03 0.11 -0.11 22 1 0.14 -0.04 -0.09 0.04 -0.05 0.01 0.00 0.03 0.00 23 6 -0.03 0.02 0.04 0.01 -0.04 0.02 0.06 0.06 -0.02 24 6 0.00 -0.02 0.05 -0.03 0.00 0.05 0.03 0.03 -0.01 25 6 0.02 -0.02 0.07 -0.07 -0.03 0.03 0.04 0.06 -0.01 26 6 0.01 0.04 0.07 -0.05 -0.06 -0.03 0.03 0.04 -0.01 27 6 -0.02 0.05 -0.01 -0.02 -0.07 -0.03 0.05 0.03 0.02 28 1 -0.05 0.04 0.05 -0.02 0.00 0.04 0.11 0.10 -0.05 29 1 0.06 -0.02 0.08 -0.09 -0.02 0.05 0.03 0.06 -0.04 30 1 0.04 0.01 0.11 -0.10 -0.06 -0.08 0.03 0.05 -0.02 31 1 -0.09 0.02 -0.05 -0.03 -0.07 -0.04 0.09 0.03 0.04 32 1 0.01 -0.01 0.06 -0.05 0.01 0.05 0.11 0.05 0.03 33 8 -0.02 0.00 0.03 0.02 -0.02 0.04 -0.02 0.09 -0.07 34 8 -0.01 -0.07 0.03 -0.03 0.05 0.06 -0.02 -0.10 0.02 35 8 0.02 -0.04 0.06 -0.10 -0.03 0.03 0.04 0.09 0.00 36 1 0.02 -0.09 0.04 -0.12 0.02 0.08 0.05 0.03 -0.03 37 8 0.01 0.12 0.12 0.02 -0.10 -0.07 0.03 0.01 -0.02 38 1 0.01 0.16 0.08 0.02 -0.12 -0.05 0.12 0.01 -0.03 39 6 -0.06 0.02 0.07 0.08 -0.06 0.04 0.11 0.04 0.02 40 8 -0.08 -0.03 0.08 -0.02 0.01 -0.04 0.02 0.09 -0.05 41 8 -0.07 0.05 0.10 0.21 -0.13 0.12 0.23 -0.02 0.10 42 6 -0.12 -0.03 0.12 0.04 -0.01 -0.03 0.09 0.06 -0.01 43 1 -0.14 -0.08 0.12 -0.08 0.07 -0.12 -0.02 0.13 -0.10 44 1 -0.13 -0.02 0.14 0.23 0.00 -0.08 0.28 0.09 -0.05 45 1 -0.13 -0.01 0.14 0.02 -0.11 0.13 0.07 -0.05 0.14 46 6 -0.04 -0.02 0.00 -0.03 0.05 0.00 -0.05 -0.04 0.00 47 6 -0.02 -0.01 -0.01 -0.02 0.03 -0.02 -0.01 -0.03 -0.01 48 6 0.01 -0.02 -0.03 -0.05 0.04 0.00 0.02 -0.04 -0.02 49 6 0.00 -0.05 -0.05 -0.04 0.05 0.07 0.01 -0.08 -0.03 50 6 -0.02 -0.04 0.00 -0.04 0.04 0.05 -0.03 -0.08 0.00 51 1 -0.02 -0.01 0.01 -0.07 0.06 -0.03 -0.03 -0.01 0.00 52 1 0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.04 -0.04 -0.03 53 1 0.03 -0.04 -0.08 -0.08 0.05 0.10 0.03 -0.08 -0.04 54 1 -0.04 -0.01 0.00 -0.06 0.02 0.05 -0.04 -0.07 0.00 55 1 -0.02 -0.03 -0.02 -0.02 0.04 -0.01 -0.01 -0.03 -0.01 56 8 -0.05 -0.02 0.01 0.03 0.05 -0.03 -0.04 -0.03 0.00 57 8 -0.02 0.03 0.01 -0.02 -0.03 -0.04 -0.01 0.01 0.00 58 8 0.03 0.01 -0.02 -0.10 0.07 -0.01 0.03 -0.02 -0.02 59 1 0.03 -0.01 -0.02 -0.09 0.10 -0.04 0.03 -0.02 -0.02 60 8 -0.03 -0.10 -0.07 0.02 0.07 0.09 0.00 -0.12 -0.04 61 1 -0.02 -0.11 -0.05 0.00 0.06 0.08 0.00 -0.13 -0.01 62 6 -0.07 -0.03 0.01 -0.05 0.05 0.01 -0.12 -0.05 0.03 63 8 -0.02 -0.01 -0.04 -0.02 0.07 -0.03 -0.02 -0.01 -0.08 64 8 -0.12 -0.04 0.05 -0.09 0.04 0.04 -0.26 -0.07 0.14 65 6 -0.05 -0.01 -0.03 -0.04 0.07 -0.04 -0.11 -0.02 -0.04 66 1 -0.14 0.00 -0.06 -0.10 0.07 -0.06 -0.35 0.03 -0.10 67 1 -0.04 -0.04 0.05 -0.03 0.05 0.02 -0.08 -0.11 0.18 68 1 0.01 0.00 -0.09 0.01 0.09 -0.09 0.05 0.02 -0.19 69 6 -0.03 0.01 0.01 -0.02 -0.03 -0.01 -0.02 0.00 0.01 70 6 -0.01 0.00 0.01 0.01 -0.03 0.00 -0.01 0.00 0.00 71 6 0.00 0.02 0.01 -0.06 -0.04 -0.03 -0.01 0.00 0.00 72 6 -0.02 0.03 0.01 -0.03 -0.04 -0.02 -0.02 0.01 0.00 73 6 -0.02 0.03 0.01 -0.03 -0.04 -0.03 -0.01 0.01 0.01 74 1 -0.04 0.00 0.00 -0.03 -0.03 0.00 -0.02 -0.01 0.01 75 1 0.01 0.04 0.01 -0.08 -0.10 -0.06 0.00 0.01 0.00 76 1 -0.02 0.02 0.02 -0.02 -0.04 -0.04 -0.02 0.01 0.02 77 1 -0.03 0.03 0.02 -0.04 -0.04 -0.03 -0.02 0.01 0.01 78 1 -0.02 0.01 0.01 0.05 -0.03 -0.04 -0.01 -0.01 0.01 79 8 -0.02 0.00 0.01 -0.01 -0.03 0.02 -0.01 0.00 0.01 80 8 -0.01 -0.01 -0.01 0.03 -0.01 0.06 -0.01 -0.01 0.00 81 1 0.00 -0.01 -0.01 -0.02 0.00 0.08 -0.01 -0.01 0.00 82 8 0.03 0.00 0.00 -0.13 0.02 -0.02 0.00 0.00 0.00 83 1 0.02 0.03 -0.01 -0.14 -0.05 0.00 -0.01 0.02 -0.01 84 8 -0.03 0.04 -0.01 -0.01 -0.04 -0.01 -0.03 0.01 -0.01 85 1 -0.03 0.02 -0.02 -0.01 -0.02 0.00 -0.03 0.00 -0.02 86 6 -0.06 0.02 0.01 0.02 -0.03 -0.02 -0.03 0.01 0.01 87 8 -0.08 0.02 0.00 0.06 -0.04 0.00 -0.04 0.01 0.00 88 8 -0.08 0.04 0.01 0.02 -0.04 -0.05 -0.04 0.02 0.00 89 1 -0.06 0.00 -0.01 0.05 -0.03 0.02 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 81.9225 83.9936 86.8660 Red. masses -- 7.2637 6.6565 6.0589 Frc consts -- 0.0287 0.0277 0.0269 IR Inten -- 0.7449 2.5948 1.9433 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 -0.02 -0.06 -0.04 -0.03 0.01 -0.01 2 6 0.02 0.00 0.03 0.01 0.00 -0.01 -0.04 0.01 -0.03 3 6 0.01 -0.03 -0.05 0.02 0.03 0.09 -0.06 0.00 -0.04 4 6 0.01 0.00 0.01 0.02 -0.02 -0.02 -0.06 0.01 0.00 5 6 0.02 0.02 0.03 -0.01 -0.05 -0.04 -0.04 0.03 0.01 6 1 -0.03 -0.12 -0.08 0.09 0.15 0.13 -0.08 -0.02 -0.05 7 1 0.03 0.01 0.01 -0.02 -0.03 -0.01 -0.04 0.02 0.01 8 1 0.01 -0.02 0.00 0.00 -0.01 -0.03 -0.03 0.03 0.03 9 1 0.01 -0.05 0.09 0.01 0.06 -0.08 -0.04 0.00 -0.03 10 8 0.04 0.09 0.06 -0.02 -0.11 -0.04 -0.04 0.00 -0.04 11 8 0.01 0.01 0.02 0.01 -0.01 0.00 -0.04 0.01 -0.02 12 8 0.05 0.04 -0.17 -0.04 -0.06 0.24 -0.04 0.02 -0.07 13 1 0.07 -0.03 -0.18 -0.07 0.05 0.24 -0.03 -0.01 -0.06 14 8 -0.05 -0.02 0.05 0.12 0.01 -0.07 -0.10 0.01 0.02 15 1 -0.06 0.03 0.08 0.14 -0.06 -0.12 -0.11 0.03 0.05 16 6 0.01 -0.03 0.00 -0.02 0.03 0.00 0.00 0.01 -0.01 17 8 0.03 -0.03 -0.04 -0.07 0.02 0.07 0.03 0.02 -0.02 18 8 -0.02 -0.09 0.01 0.01 0.11 -0.02 0.01 -0.01 0.01 19 6 0.08 0.03 -0.08 -0.11 -0.05 0.12 0.02 0.02 -0.04 20 1 0.08 0.00 -0.14 -0.10 -0.01 0.19 0.01 0.01 -0.05 21 1 0.11 0.08 -0.10 -0.14 -0.12 0.14 0.02 0.04 -0.04 22 1 0.08 0.06 -0.03 -0.11 -0.07 0.06 0.02 0.01 -0.03 23 6 0.00 -0.02 0.03 0.01 0.01 -0.04 -0.03 0.03 0.01 24 6 0.02 -0.02 0.05 0.00 0.01 -0.08 -0.03 0.02 0.05 25 6 0.02 -0.02 0.04 0.02 0.04 -0.09 -0.05 0.00 0.05 26 6 0.03 0.00 -0.01 0.00 0.01 0.00 -0.04 0.01 0.01 27 6 0.02 0.01 0.01 0.01 0.00 -0.01 -0.05 0.01 -0.01 28 1 -0.01 -0.04 0.03 0.05 0.02 -0.05 -0.04 0.06 0.01 29 1 0.04 -0.03 0.07 -0.01 0.04 -0.15 -0.05 0.00 0.08 30 1 0.00 0.03 -0.06 0.05 -0.03 0.06 -0.06 0.00 0.01 31 1 0.02 0.03 0.02 0.02 -0.02 -0.01 -0.06 0.00 -0.02 32 1 0.01 -0.02 0.04 0.02 -0.01 -0.09 -0.02 0.04 0.06 33 8 0.04 -0.03 0.05 -0.02 0.01 -0.07 -0.04 0.04 0.01 34 8 0.03 0.00 0.04 -0.01 -0.01 -0.07 -0.03 -0.01 0.04 35 8 -0.03 -0.05 0.03 0.08 0.10 -0.07 -0.07 -0.03 0.04 36 1 -0.03 -0.04 0.07 0.09 0.08 -0.13 -0.08 -0.03 0.07 37 8 0.10 -0.03 -0.05 -0.10 0.03 0.03 -0.02 0.02 0.02 38 1 0.13 -0.05 -0.03 -0.17 0.04 0.03 0.04 0.04 0.00 39 6 -0.03 0.00 0.01 0.02 0.01 -0.03 0.04 0.00 0.03 40 8 0.00 -0.03 0.04 0.02 0.01 -0.03 -0.03 0.06 -0.02 41 8 -0.10 0.03 -0.03 0.02 0.00 -0.04 0.15 -0.06 0.10 42 6 -0.06 -0.01 0.02 0.03 0.01 -0.04 0.08 0.02 0.03 43 1 0.00 -0.06 0.06 0.03 0.02 -0.04 -0.04 0.10 -0.07 44 1 -0.17 -0.03 0.04 0.02 0.01 -0.05 0.31 0.06 -0.02 45 1 -0.05 0.07 -0.07 0.03 0.02 -0.05 0.06 -0.14 0.20 46 6 0.02 0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.06 -0.01 47 6 0.02 0.00 -0.02 0.01 -0.01 -0.01 -0.01 -0.04 -0.03 48 6 0.02 0.02 -0.03 0.00 -0.03 0.02 -0.03 -0.04 -0.01 49 6 0.02 0.01 0.00 0.00 -0.02 0.04 -0.04 -0.03 0.01 50 6 0.02 0.01 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.02 51 1 0.01 0.01 0.00 0.00 0.00 -0.03 -0.05 -0.09 -0.02 52 1 0.04 0.01 -0.07 0.01 -0.02 0.03 -0.04 -0.04 -0.01 53 1 0.00 0.01 0.01 -0.03 -0.04 0.08 -0.04 -0.03 0.01 54 1 0.00 0.02 0.03 0.02 -0.08 -0.04 -0.07 -0.03 0.03 55 1 0.00 -0.01 -0.02 0.03 0.01 0.00 0.03 -0.05 -0.03 56 8 0.03 0.01 -0.01 0.02 -0.01 -0.03 -0.03 -0.06 -0.01 57 8 0.02 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.05 58 8 0.00 0.07 -0.04 -0.03 -0.05 0.01 -0.07 -0.05 -0.02 59 1 0.00 0.07 -0.07 -0.03 -0.03 -0.01 -0.05 -0.01 -0.04 60 8 0.05 -0.01 0.01 0.05 0.05 0.07 -0.03 -0.05 0.01 61 1 0.04 -0.02 0.02 0.01 0.04 0.03 -0.01 -0.04 0.03 62 6 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.04 -0.06 -0.03 63 8 -0.01 0.03 0.00 0.02 -0.04 -0.01 -0.02 -0.10 0.04 64 8 0.01 -0.01 -0.03 -0.05 0.00 0.06 0.14 -0.03 -0.10 65 6 -0.02 0.03 -0.04 0.00 -0.04 0.05 0.07 -0.10 0.03 66 1 0.00 0.01 -0.04 -0.09 0.00 0.04 0.28 -0.13 0.08 67 1 -0.02 0.04 -0.07 0.02 -0.07 0.15 0.06 -0.02 -0.16 68 1 -0.04 0.06 -0.03 0.07 -0.06 -0.01 -0.06 -0.15 0.15 69 6 -0.01 -0.03 0.00 0.01 0.00 -0.01 0.02 0.05 -0.01 70 6 0.07 0.00 0.00 0.08 0.02 0.01 0.08 0.06 0.00 71 6 -0.06 -0.03 -0.05 0.01 0.00 -0.02 0.10 0.06 0.01 72 6 0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 0.05 -0.04 73 6 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.05 -0.05 74 1 -0.01 -0.05 -0.02 0.01 0.00 0.00 0.00 0.07 0.02 75 1 -0.10 -0.16 -0.11 0.00 -0.04 -0.06 0.14 0.15 -0.01 76 1 0.04 0.01 -0.05 0.01 0.01 -0.02 -0.05 0.02 0.01 77 1 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.06 -0.04 78 1 0.15 0.05 -0.10 0.12 0.07 -0.06 0.08 0.11 -0.01 79 8 0.00 -0.05 -0.01 0.02 -0.02 -0.02 0.03 0.03 -0.02 80 8 0.16 0.01 0.16 0.14 0.03 0.11 0.12 0.04 0.04 81 1 0.06 0.00 0.22 0.09 0.00 0.16 0.15 -0.01 0.06 82 8 -0.22 0.11 -0.05 -0.07 0.05 0.01 0.16 -0.03 0.08 83 1 -0.23 -0.03 0.01 -0.08 -0.02 0.03 0.13 0.01 0.05 84 8 0.04 0.00 0.00 0.01 0.02 -0.03 -0.04 0.07 -0.09 85 1 0.03 -0.01 0.02 0.01 0.01 -0.03 -0.04 0.04 -0.11 86 6 -0.10 -0.01 0.01 -0.03 -0.01 0.02 0.03 0.01 0.02 87 8 -0.29 0.09 -0.12 -0.20 0.08 -0.09 -0.07 0.08 -0.05 88 8 -0.03 -0.07 0.12 0.04 -0.08 0.12 0.11 -0.07 0.11 89 1 -0.24 0.06 -0.16 -0.17 0.07 -0.13 -0.08 0.09 -0.08 19 20 21 A A A Frequencies -- 97.8126 98.1360 110.3515 Red. masses -- 5.5832 5.0261 7.7347 Frc consts -- 0.0315 0.0285 0.0555 IR Inten -- 1.3294 1.9092 2.0128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 0.05 0.01 0.02 0.01 0.01 0.00 2 6 -0.02 0.07 0.04 0.05 -0.02 0.02 0.01 0.00 0.02 3 6 -0.03 0.05 0.01 0.08 -0.02 -0.01 0.02 0.01 0.01 4 6 -0.03 -0.02 -0.03 0.08 0.01 0.00 0.02 0.00 -0.01 5 6 -0.04 -0.04 -0.04 0.06 0.03 0.01 0.01 -0.01 -0.01 6 1 -0.01 0.05 0.01 0.08 -0.06 -0.01 0.04 0.01 0.02 7 1 -0.07 -0.03 -0.03 0.10 0.02 -0.01 0.01 -0.01 -0.01 8 1 -0.08 -0.13 -0.10 0.06 0.03 -0.01 0.00 -0.02 -0.03 9 1 -0.07 0.04 0.11 0.04 -0.03 0.04 0.00 0.00 0.03 10 8 0.02 0.18 0.08 0.05 0.00 0.03 0.02 0.02 0.02 11 8 -0.02 0.01 -0.01 0.05 -0.04 0.03 0.01 -0.02 0.01 12 8 -0.11 0.07 0.02 0.11 0.00 -0.04 0.01 0.01 0.02 13 1 -0.07 0.05 0.10 0.10 -0.02 -0.07 0.01 0.02 0.02 14 8 0.03 -0.02 -0.05 0.07 0.00 0.01 0.05 0.00 -0.02 15 1 0.03 -0.04 -0.10 0.06 0.03 0.01 0.05 -0.01 -0.04 16 6 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 17 8 0.10 0.04 -0.07 0.01 -0.02 -0.01 0.02 0.00 -0.01 18 8 0.05 -0.03 0.05 0.00 -0.03 -0.01 0.01 0.00 0.01 19 6 0.07 0.10 -0.15 0.03 -0.01 -0.01 0.01 0.01 -0.02 20 1 0.02 0.05 -0.25 0.03 -0.01 -0.01 0.01 0.00 -0.03 21 1 0.09 0.22 -0.16 0.04 0.00 -0.01 0.02 0.03 -0.02 22 1 0.09 0.07 -0.10 0.03 0.01 0.01 0.02 0.01 -0.01 23 6 0.01 -0.05 -0.06 0.03 -0.02 0.04 0.01 -0.01 0.00 24 6 -0.03 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.01 0.00 25 6 0.00 -0.07 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 26 6 -0.01 -0.06 0.06 0.02 -0.01 -0.01 0.00 0.00 -0.01 27 6 0.01 -0.06 -0.01 0.04 -0.01 0.03 0.01 -0.01 0.01 28 1 0.02 -0.05 -0.07 0.04 -0.05 0.03 0.02 -0.01 0.00 29 1 -0.01 -0.06 0.03 0.01 0.00 0.02 -0.01 0.01 -0.03 30 1 0.01 -0.12 0.12 -0.01 0.01 -0.05 0.00 0.00 -0.01 31 1 0.03 -0.12 -0.02 0.03 0.01 0.04 0.01 0.00 0.01 32 1 -0.08 0.00 -0.06 -0.04 0.00 0.00 0.01 -0.01 0.00 33 8 0.00 -0.03 -0.07 0.02 -0.02 0.04 0.00 0.00 0.00 34 8 0.00 0.04 -0.09 0.01 0.05 -0.01 -0.02 -0.02 0.01 35 8 0.06 -0.12 -0.03 0.01 0.00 0.01 0.00 0.03 0.00 36 1 0.06 -0.07 -0.05 0.00 0.06 0.04 0.00 0.02 -0.01 37 8 -0.08 0.01 0.11 0.07 -0.06 -0.05 0.00 -0.02 -0.02 38 1 -0.14 0.04 0.08 0.06 -0.10 -0.01 -0.02 -0.03 0.00 39 6 0.01 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 40 8 -0.06 -0.09 -0.05 0.04 -0.03 0.05 0.01 -0.01 0.01 41 8 0.07 -0.06 0.05 -0.12 0.04 -0.06 -0.02 0.00 -0.01 42 6 -0.04 -0.14 0.05 -0.08 0.02 -0.03 -0.01 0.00 -0.01 43 1 -0.15 -0.14 -0.03 0.07 -0.05 0.08 0.03 -0.02 0.02 44 1 0.11 -0.08 0.05 -0.33 -0.04 0.01 -0.08 -0.01 0.00 45 1 -0.06 -0.22 0.20 -0.05 0.19 -0.23 -0.01 0.04 -0.07 46 6 0.01 0.03 -0.04 -0.03 0.00 -0.07 -0.03 -0.02 0.04 47 6 0.00 0.03 0.01 -0.04 0.00 -0.04 0.00 0.01 -0.02 48 6 -0.02 0.00 0.05 -0.08 -0.03 0.02 -0.01 -0.01 0.00 49 6 0.00 0.04 0.04 -0.06 0.01 0.03 -0.01 -0.02 0.01 50 6 0.01 0.02 -0.04 -0.03 0.00 -0.03 -0.02 -0.02 0.02 51 1 0.02 0.05 -0.04 -0.03 0.00 -0.07 -0.01 -0.02 0.05 52 1 -0.04 0.02 0.10 -0.10 -0.01 0.06 0.00 -0.01 0.02 53 1 -0.03 0.00 0.09 -0.10 0.00 0.07 -0.01 -0.02 0.00 54 1 0.03 -0.03 -0.06 -0.06 -0.03 -0.02 -0.01 -0.01 0.02 55 1 0.01 0.07 0.02 -0.02 0.03 -0.02 0.07 -0.02 -0.03 56 8 0.02 0.04 -0.04 -0.03 0.00 -0.07 -0.06 -0.02 0.05 57 8 0.00 -0.01 -0.01 -0.05 -0.01 -0.06 -0.02 0.11 -0.07 58 8 -0.03 -0.07 0.04 -0.12 -0.09 0.00 -0.03 -0.03 -0.01 59 1 -0.03 -0.07 0.05 -0.11 -0.08 -0.01 -0.03 -0.03 -0.01 60 8 0.03 0.13 0.08 -0.04 0.08 0.06 -0.02 -0.04 0.00 61 1 -0.02 0.13 0.00 0.01 0.12 0.04 0.00 -0.03 0.02 62 6 0.01 0.03 0.00 -0.03 0.00 -0.02 -0.02 -0.02 0.02 63 8 0.04 0.00 -0.01 0.03 -0.05 -0.04 -0.03 -0.01 0.03 64 8 -0.02 0.06 0.05 -0.08 0.03 0.06 0.01 -0.02 -0.01 65 6 0.01 -0.01 0.08 -0.01 -0.07 0.10 0.03 -0.01 -0.04 66 1 -0.09 0.06 0.07 -0.21 0.05 0.09 0.18 -0.07 -0.02 67 1 0.03 -0.05 0.20 0.02 -0.14 0.33 0.02 0.06 -0.18 68 1 0.09 -0.04 0.02 0.12 -0.12 0.00 -0.06 -0.01 0.04 69 6 0.00 0.00 0.00 -0.04 0.03 0.00 -0.03 0.06 -0.12 70 6 0.00 0.00 0.00 0.01 0.03 0.01 0.02 0.16 -0.05 71 6 -0.01 0.00 0.00 0.04 0.05 0.01 0.01 0.06 0.03 72 6 -0.01 -0.01 0.00 -0.09 0.05 -0.03 0.03 -0.01 -0.03 73 6 0.00 -0.01 -0.01 -0.06 0.04 -0.04 0.00 0.04 -0.10 74 1 0.00 0.00 0.00 -0.06 0.04 0.03 0.02 0.13 -0.10 75 1 -0.01 -0.01 0.00 0.09 0.15 -0.01 -0.01 0.06 0.06 76 1 -0.01 -0.01 0.00 -0.13 0.02 0.03 0.04 -0.05 -0.05 77 1 0.00 -0.01 -0.01 -0.06 0.05 -0.04 0.00 0.00 -0.13 78 1 0.00 0.01 -0.01 0.00 0.04 0.02 0.04 0.32 -0.13 79 8 0.00 0.00 -0.01 -0.02 0.02 0.02 -0.05 0.04 -0.23 80 8 0.00 0.01 0.01 0.02 0.00 0.00 0.10 0.21 0.13 81 1 0.00 0.00 0.02 0.06 -0.02 0.00 0.05 0.11 0.24 82 8 -0.02 0.00 0.01 0.12 -0.06 0.07 -0.03 0.05 0.11 83 1 -0.02 -0.01 0.01 0.09 0.02 0.03 -0.03 -0.08 0.17 84 8 -0.01 -0.01 0.00 -0.13 0.06 -0.10 0.05 -0.04 0.03 85 1 0.00 0.01 -0.01 -0.11 0.06 -0.14 0.03 -0.03 0.06 86 6 0.00 -0.01 0.00 0.00 0.01 0.01 -0.05 -0.08 0.01 87 8 0.00 -0.01 0.00 0.01 0.03 0.01 0.09 -0.39 0.08 88 8 0.01 -0.01 0.00 0.03 -0.01 0.01 -0.16 0.03 0.08 89 1 0.00 -0.01 0.00 0.00 0.04 0.02 0.06 -0.32 -0.05 22 23 24 A A A Frequencies -- 113.1752 117.4397 120.9199 Red. masses -- 3.7563 4.0386 5.6349 Frc consts -- 0.0283 0.0328 0.0485 IR Inten -- 3.5805 0.6331 4.4865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 -0.07 -0.02 0.01 -0.07 -0.01 2 6 0.01 0.02 0.05 -0.01 -0.03 0.03 0.01 -0.04 0.01 3 6 0.03 0.02 0.04 -0.03 -0.05 -0.01 -0.02 -0.06 -0.03 4 6 0.02 -0.01 -0.02 -0.04 -0.02 -0.01 -0.02 -0.02 0.01 5 6 -0.02 -0.08 -0.06 -0.06 -0.17 -0.09 -0.01 -0.13 -0.05 6 1 0.06 0.04 0.05 -0.04 -0.08 -0.02 -0.04 -0.11 -0.05 7 1 0.01 -0.02 0.02 0.03 0.01 0.17 0.05 0.01 0.15 8 1 -0.05 -0.15 -0.13 -0.09 -0.26 -0.14 -0.02 -0.18 -0.06 9 1 -0.04 0.01 0.08 -0.01 -0.06 0.07 0.04 -0.07 0.03 10 8 0.02 0.09 0.07 0.00 0.04 0.05 0.03 -0.01 0.02 11 8 0.00 -0.05 0.03 -0.01 -0.01 0.03 0.01 0.03 0.00 12 8 -0.01 0.01 0.07 -0.02 -0.03 -0.05 0.02 -0.04 -0.09 13 1 -0.02 0.05 0.07 -0.01 -0.05 -0.04 0.04 -0.08 -0.09 14 8 0.09 0.06 -0.10 -0.11 0.21 -0.13 -0.12 0.16 -0.07 15 1 0.07 0.06 -0.18 -0.17 0.32 -0.23 -0.18 0.27 -0.11 16 6 0.04 0.01 0.02 0.03 -0.01 0.02 0.00 -0.02 0.02 17 8 0.09 0.03 -0.01 0.07 0.03 0.04 -0.06 -0.04 0.06 18 8 0.06 0.00 0.05 0.07 0.03 0.05 0.04 0.05 0.01 19 6 0.02 0.03 -0.07 -0.04 -0.02 0.01 -0.03 -0.05 0.09 20 1 -0.01 0.02 -0.11 -0.04 -0.01 0.03 0.00 -0.04 0.13 21 1 0.00 0.10 -0.05 -0.11 -0.02 0.06 -0.03 -0.11 0.09 22 1 0.03 0.00 -0.08 -0.04 -0.07 -0.07 -0.04 -0.03 0.08 23 6 0.01 -0.03 0.02 0.00 0.00 0.05 0.02 0.04 -0.05 24 6 -0.01 -0.02 0.01 0.00 0.00 0.02 0.02 0.02 -0.01 25 6 -0.03 0.02 -0.04 0.00 0.01 0.01 0.04 -0.01 0.03 26 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.04 0.02 0.02 27 6 0.01 -0.02 0.02 -0.01 0.00 0.03 0.02 0.02 -0.01 28 1 0.01 -0.03 0.02 -0.02 -0.01 0.05 0.05 0.04 -0.06 29 1 -0.04 0.02 -0.10 -0.01 0.01 -0.01 0.05 -0.01 0.08 30 1 -0.02 -0.01 -0.03 -0.01 0.02 -0.01 0.03 0.02 0.02 31 1 0.02 -0.01 0.03 -0.01 0.02 0.03 0.04 0.00 0.00 32 1 0.02 -0.05 0.00 -0.01 -0.02 0.00 0.04 0.05 0.02 33 8 0.00 -0.03 0.02 0.01 -0.02 0.05 -0.01 0.06 -0.06 34 8 -0.03 -0.03 0.04 0.02 0.03 0.01 0.01 -0.04 -0.02 35 8 -0.03 0.10 -0.01 0.00 0.04 0.01 0.04 -0.08 0.01 36 1 -0.03 0.07 -0.02 0.00 0.04 0.02 0.04 -0.08 0.01 37 8 -0.04 -0.06 -0.05 0.00 -0.03 -0.02 0.06 0.05 0.03 38 1 -0.11 -0.09 0.00 0.00 -0.04 0.00 0.17 0.08 -0.01 39 6 0.00 -0.02 0.01 0.00 0.00 0.03 0.01 0.03 -0.02 40 8 0.03 -0.02 0.02 0.02 0.03 0.03 -0.01 0.00 -0.02 41 8 -0.03 -0.02 -0.03 -0.01 -0.01 0.00 0.03 0.05 0.02 42 6 -0.01 0.01 -0.04 0.01 0.05 -0.03 -0.02 -0.03 0.04 43 1 0.08 -0.01 0.02 0.05 0.06 0.00 -0.09 -0.04 0.00 44 1 -0.15 -0.02 -0.03 -0.04 0.02 -0.04 0.07 0.01 0.04 45 1 0.00 0.10 -0.16 0.02 0.08 -0.08 -0.03 -0.07 0.14 46 6 -0.03 -0.02 0.05 0.02 0.01 0.00 0.00 -0.01 -0.06 47 6 -0.01 -0.03 -0.01 0.00 0.00 0.02 0.02 0.01 -0.05 48 6 -0.01 0.01 -0.05 -0.01 -0.01 0.03 0.04 0.00 -0.05 49 6 -0.01 -0.02 0.03 -0.01 0.01 -0.04 0.04 -0.02 0.06 50 6 -0.03 -0.02 0.05 0.01 0.03 -0.01 0.00 -0.04 -0.02 51 1 -0.04 -0.02 0.04 0.02 0.00 0.00 -0.02 -0.01 -0.07 52 1 0.04 -0.01 -0.13 -0.05 0.01 0.08 0.09 -0.01 -0.08 53 1 -0.05 -0.02 0.05 0.05 0.03 -0.10 -0.06 -0.06 0.17 54 1 -0.02 -0.02 0.05 0.01 0.05 0.00 -0.02 -0.10 -0.02 55 1 -0.02 -0.07 -0.03 0.01 0.02 0.03 0.00 0.00 -0.05 56 8 -0.03 -0.04 0.04 0.01 0.01 0.00 0.01 0.00 -0.06 57 8 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 -0.02 58 8 -0.05 0.14 -0.05 0.04 -0.08 0.04 -0.02 0.06 -0.06 59 1 -0.03 0.18 -0.11 0.03 -0.09 0.09 -0.03 0.03 -0.12 60 8 0.05 -0.04 0.05 -0.11 -0.02 -0.09 0.23 0.06 0.15 61 1 0.04 -0.06 0.08 -0.04 0.01 -0.07 0.10 0.01 0.09 62 6 -0.02 -0.02 0.03 0.01 0.01 -0.01 0.00 -0.02 -0.03 63 8 -0.05 -0.01 0.04 0.02 0.02 -0.02 0.01 -0.07 -0.01 64 8 0.01 -0.04 -0.02 -0.01 0.00 0.01 0.01 0.02 -0.01 65 6 0.05 0.00 -0.08 -0.05 0.02 0.02 0.05 -0.07 0.06 66 1 0.40 -0.11 -0.02 -0.37 0.07 -0.06 0.24 -0.04 0.14 67 1 0.00 0.12 -0.45 -0.01 -0.07 0.33 0.02 -0.04 -0.11 68 1 -0.19 0.00 0.12 0.17 0.05 -0.18 -0.08 -0.14 0.19 69 6 -0.01 0.00 0.02 0.02 0.00 -0.01 -0.02 0.00 0.02 70 6 -0.01 -0.02 0.01 0.02 0.01 -0.01 -0.04 0.00 0.02 71 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 0.02 72 6 -0.02 0.01 0.00 0.02 -0.01 -0.01 -0.04 0.02 0.02 73 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.02 0.01 0.01 74 1 -0.03 -0.01 0.02 0.02 0.01 -0.01 -0.02 -0.01 0.02 75 1 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.02 76 1 -0.03 0.01 0.01 0.03 -0.01 -0.02 -0.05 0.03 0.04 77 1 -0.03 0.02 0.01 0.03 -0.01 0.00 -0.05 0.01 0.00 78 1 -0.01 -0.05 0.03 0.02 0.02 -0.02 -0.05 -0.02 0.03 79 8 0.00 0.00 0.04 0.01 0.00 -0.02 -0.03 0.00 0.02 80 8 -0.02 -0.04 -0.03 0.02 0.01 0.01 -0.05 0.00 0.00 81 1 0.00 -0.03 -0.05 0.02 0.01 0.02 -0.05 0.01 -0.02 82 8 0.03 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.00 0.01 83 1 0.03 0.02 -0.03 0.00 -0.02 0.01 -0.03 0.03 -0.01 84 8 -0.03 0.02 -0.02 0.03 -0.01 0.01 -0.07 0.01 -0.01 85 1 -0.03 0.00 -0.02 0.03 0.00 0.02 -0.05 0.00 -0.03 86 6 0.00 0.02 0.00 0.02 -0.01 0.00 -0.06 0.02 0.02 87 8 0.00 0.05 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.04 88 8 0.01 0.01 -0.02 0.04 -0.03 0.02 -0.13 0.09 -0.02 89 1 0.01 0.04 0.03 -0.01 0.01 -0.03 0.00 -0.06 0.05 25 26 27 A A A Frequencies -- 124.9703 128.7246 133.5660 Red. masses -- 3.3585 1.7993 2.8332 Frc consts -- 0.0309 0.0176 0.0298 IR Inten -- 4.3218 0.8691 0.8677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 2 6 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.02 -0.01 0.02 3 6 -0.02 0.01 -0.01 0.00 -0.01 -0.02 0.02 -0.01 0.01 4 6 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.02 0.00 0.01 5 6 -0.02 0.06 0.02 0.00 0.02 0.01 0.02 -0.01 0.00 6 1 -0.02 0.02 -0.01 -0.01 -0.02 -0.02 0.03 -0.02 0.01 7 1 -0.03 0.01 -0.05 0.01 0.01 -0.01 0.02 0.00 0.00 8 1 -0.01 0.09 0.03 0.00 0.04 0.02 0.01 -0.02 -0.01 9 1 -0.01 0.02 -0.04 0.01 -0.01 -0.01 0.01 -0.02 0.03 10 8 -0.04 -0.01 -0.03 -0.01 -0.02 -0.01 0.02 0.00 0.03 11 8 -0.01 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 12 8 -0.03 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 0.00 13 1 -0.02 0.00 0.01 0.01 -0.02 -0.02 0.03 -0.01 -0.02 14 8 -0.02 -0.04 0.03 -0.03 0.00 0.01 0.03 -0.01 0.00 15 1 -0.01 -0.05 0.05 -0.04 0.03 0.02 0.02 0.02 -0.01 16 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 17 8 0.13 0.08 -0.01 0.08 0.05 0.01 0.16 0.10 0.06 18 8 -0.04 -0.06 -0.01 -0.03 -0.04 -0.02 -0.08 -0.09 -0.04 19 6 -0.05 0.00 -0.06 -0.06 -0.02 -0.02 -0.17 -0.07 -0.01 20 1 -0.08 0.02 -0.04 -0.07 0.00 0.01 -0.18 -0.03 0.08 21 1 -0.15 0.03 0.00 -0.15 -0.01 0.04 -0.41 -0.08 0.14 22 1 -0.05 -0.09 -0.17 -0.06 -0.09 -0.12 -0.19 -0.22 -0.27 23 6 -0.03 -0.02 0.07 -0.01 -0.01 0.03 0.02 0.02 -0.05 24 6 0.00 -0.04 0.01 0.00 -0.01 -0.01 0.01 0.03 0.00 25 6 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 26 6 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.01 -0.01 27 6 -0.03 0.00 0.03 -0.01 0.00 0.02 0.02 0.01 -0.01 28 1 -0.05 -0.01 0.09 -0.01 0.00 0.03 0.04 0.00 -0.06 29 1 0.00 0.01 -0.09 0.01 0.00 -0.03 0.01 0.00 0.05 30 1 0.02 0.01 0.02 0.02 0.00 0.02 0.00 0.01 -0.02 31 1 -0.06 0.02 0.03 -0.02 0.00 0.02 0.05 -0.01 0.00 32 1 -0.02 -0.08 -0.03 -0.02 -0.02 -0.02 0.02 0.05 0.02 33 8 -0.01 -0.06 0.07 -0.01 -0.02 0.02 0.01 0.04 -0.05 34 8 0.01 -0.02 0.00 0.01 0.00 -0.02 -0.01 0.00 0.01 35 8 0.03 0.09 0.00 0.04 0.03 0.00 -0.01 -0.04 0.00 36 1 0.04 0.07 -0.04 0.05 0.03 -0.02 -0.01 -0.04 0.01 37 8 -0.03 -0.02 0.00 0.00 -0.01 0.02 0.03 0.01 -0.01 38 1 -0.07 -0.04 0.03 0.00 -0.01 0.02 0.06 0.02 -0.02 39 6 -0.01 -0.03 0.05 0.00 -0.01 0.02 -0.01 0.03 -0.04 40 8 0.02 0.05 0.04 0.01 0.02 0.02 -0.02 -0.03 -0.03 41 8 0.00 -0.07 0.00 0.00 -0.02 0.01 -0.03 0.06 -0.02 42 6 0.06 0.08 -0.07 0.01 0.03 -0.02 -0.03 -0.06 0.06 43 1 0.11 0.15 -0.04 0.05 0.04 0.00 -0.29 0.00 -0.12 44 1 0.02 0.03 -0.11 -0.04 0.01 -0.03 0.29 -0.02 -0.02 45 1 0.07 0.09 -0.14 0.02 0.06 -0.08 -0.09 -0.18 0.39 46 6 0.01 -0.02 -0.04 0.00 0.02 -0.03 0.00 0.00 0.03 47 6 0.02 0.00 -0.03 0.01 0.02 0.00 -0.01 -0.01 0.01 48 6 0.04 0.00 -0.04 0.01 -0.01 0.02 -0.02 0.00 0.00 49 6 0.03 -0.02 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 50 6 0.01 -0.02 -0.01 0.01 0.00 -0.03 0.00 0.00 0.01 51 1 0.00 -0.03 -0.05 0.00 0.03 -0.04 0.00 0.00 0.04 52 1 0.06 -0.01 -0.05 -0.01 0.00 0.06 -0.01 0.00 -0.03 53 1 -0.01 -0.03 0.06 0.02 0.00 -0.02 -0.02 0.01 0.01 54 1 -0.01 -0.04 -0.01 0.00 0.00 -0.03 0.01 0.01 0.01 55 1 0.01 0.00 -0.03 0.01 0.04 0.01 -0.01 -0.03 0.00 56 8 0.02 0.00 -0.04 0.01 0.02 -0.03 -0.02 -0.01 0.03 57 8 0.02 0.02 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 58 8 0.02 0.02 -0.04 0.03 -0.07 0.02 -0.03 0.04 0.00 59 1 0.01 0.00 -0.06 0.02 -0.09 0.05 -0.02 0.06 -0.02 60 8 0.12 0.01 0.05 -0.01 0.02 -0.02 -0.02 0.00 0.01 61 1 0.08 -0.01 0.04 -0.01 0.02 -0.03 -0.01 0.00 0.01 62 6 0.03 -0.02 -0.04 -0.02 0.02 0.00 0.00 0.00 0.02 63 8 0.02 -0.05 -0.02 0.02 0.00 -0.03 -0.02 0.01 0.02 64 8 0.06 0.00 -0.05 -0.08 0.03 0.06 0.02 -0.02 -0.01 65 6 -0.01 -0.05 0.06 0.01 0.00 0.02 0.00 0.02 -0.03 66 1 -0.41 0.02 -0.04 0.51 0.01 0.19 -0.12 -0.02 -0.09 67 1 0.07 -0.13 0.49 -0.09 0.04 -0.49 0.03 0.03 0.08 68 1 0.30 -0.06 -0.20 -0.37 -0.06 0.37 0.09 0.05 -0.12 69 6 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 70 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 72 6 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 73 6 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 74 1 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 75 1 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 76 1 -0.01 0.02 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 77 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 78 1 -0.03 -0.01 0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 79 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 81 1 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 82 8 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 83 1 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 84 8 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 85 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 86 6 -0.04 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 87 8 -0.02 -0.02 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 88 8 -0.08 0.06 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 89 1 0.00 -0.04 0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 135.6775 145.3332 162.6188 Red. masses -- 1.3844 5.2533 4.8030 Frc consts -- 0.0150 0.0654 0.0748 IR Inten -- 0.0513 4.4014 2.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.03 0.00 2 6 0.00 0.01 0.00 0.02 -0.03 -0.03 -0.01 0.06 0.00 3 6 0.00 0.01 0.01 -0.01 -0.05 -0.07 -0.03 0.05 0.02 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 -0.02 0.01 5 6 0.00 -0.01 -0.01 0.03 0.05 0.02 -0.02 -0.06 -0.01 6 1 0.01 0.01 0.01 -0.03 -0.09 -0.08 -0.05 0.05 0.02 7 1 -0.01 -0.01 0.00 0.06 0.05 0.02 -0.08 -0.04 0.03 8 1 -0.01 -0.02 -0.01 0.04 0.08 0.05 -0.02 -0.10 -0.01 9 1 0.00 0.01 0.00 0.07 -0.05 -0.03 0.00 0.06 0.00 10 8 0.00 0.01 0.00 0.01 -0.03 -0.04 0.01 0.03 0.00 11 8 0.00 0.01 0.01 0.03 0.02 0.01 -0.01 0.10 -0.02 12 8 0.00 0.00 0.01 0.00 -0.02 -0.12 -0.04 0.06 0.00 13 1 0.00 0.01 0.00 0.06 -0.09 -0.04 -0.04 0.07 -0.01 14 8 0.02 0.00 -0.01 -0.15 0.04 0.04 0.03 -0.02 -0.01 15 1 0.03 -0.02 -0.02 -0.18 0.16 0.09 0.08 -0.14 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.01 17 8 -0.03 -0.02 -0.01 -0.04 -0.01 -0.02 -0.01 -0.02 0.04 18 8 0.02 0.02 0.01 0.00 0.02 -0.03 0.00 0.00 -0.01 19 6 0.04 0.01 0.00 0.03 0.00 0.01 -0.05 -0.05 0.05 20 1 0.05 0.01 -0.01 0.03 0.00 0.01 0.00 -0.03 0.10 21 1 0.08 0.01 -0.02 0.08 -0.01 -0.02 -0.10 -0.10 0.09 22 1 0.04 0.05 0.05 0.03 0.03 0.06 -0.06 -0.04 -0.02 23 6 -0.02 -0.02 0.03 0.02 -0.04 0.02 -0.05 -0.03 0.05 24 6 0.00 -0.02 0.01 0.00 -0.02 -0.06 0.03 -0.07 -0.02 25 6 0.00 0.00 -0.01 0.06 0.01 -0.03 0.07 -0.04 -0.03 26 6 0.00 0.01 -0.01 0.03 -0.05 0.11 0.07 0.05 -0.05 27 6 -0.01 0.01 0.01 0.02 -0.05 0.04 0.00 0.07 -0.02 28 1 -0.04 -0.03 0.04 0.04 -0.04 0.01 -0.11 -0.06 0.08 29 1 0.01 0.00 -0.03 0.00 0.02 -0.14 0.15 -0.06 0.02 30 1 0.01 0.02 -0.02 0.08 -0.08 0.17 0.09 0.09 -0.06 31 1 -0.02 0.03 0.01 0.00 -0.09 0.01 -0.04 0.13 -0.01 32 1 -0.01 -0.04 -0.01 -0.02 -0.06 -0.09 -0.01 -0.11 -0.07 33 8 0.01 -0.04 0.04 -0.01 -0.05 -0.01 0.05 -0.12 0.08 34 8 0.01 0.00 0.01 0.01 0.02 -0.07 0.06 0.03 -0.03 35 8 -0.01 0.02 0.00 0.25 0.12 -0.02 0.02 -0.12 -0.05 36 1 -0.01 0.02 0.01 0.28 0.12 -0.18 0.01 -0.11 -0.01 37 8 0.01 -0.01 -0.03 -0.05 0.01 0.16 0.10 0.05 -0.06 38 1 -0.02 -0.03 0.00 -0.03 0.05 0.12 0.03 0.05 -0.05 39 6 -0.04 0.00 0.00 0.02 -0.05 0.01 -0.07 -0.02 0.01 40 8 0.00 0.02 0.01 0.04 -0.05 0.02 -0.12 0.09 -0.05 41 8 -0.07 -0.01 -0.05 -0.02 -0.04 -0.03 0.02 -0.09 0.04 42 6 0.05 0.01 0.00 -0.02 -0.01 -0.05 0.15 0.02 0.00 43 1 -0.34 0.24 -0.29 -0.17 0.08 -0.16 0.38 0.01 0.15 44 1 0.57 -0.01 -0.22 0.13 -0.07 -0.17 0.05 0.12 0.13 45 1 -0.03 -0.20 0.49 -0.06 0.00 0.13 0.21 -0.13 -0.26 46 6 0.00 0.00 -0.01 0.01 -0.01 0.08 0.06 0.00 0.06 47 6 0.00 0.00 -0.01 -0.04 -0.04 0.03 -0.02 -0.05 0.01 48 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 -0.02 -0.01 49 6 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.02 0.00 50 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 0.01 -0.01 51 1 0.00 0.00 -0.02 0.06 0.01 0.11 0.10 0.02 0.08 52 1 0.00 0.00 0.01 -0.02 -0.02 -0.07 -0.03 -0.02 -0.04 53 1 0.00 0.00 0.00 -0.06 0.01 0.04 -0.04 0.04 0.02 54 1 -0.01 0.00 0.00 0.09 -0.01 -0.03 0.11 0.03 -0.02 55 1 0.00 0.01 0.00 -0.02 -0.08 0.01 -0.01 -0.08 -0.01 56 8 0.01 0.01 -0.01 -0.05 -0.05 0.09 -0.01 -0.05 0.06 57 8 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.03 -0.04 -0.01 58 8 0.00 -0.02 0.00 -0.07 0.10 -0.01 -0.03 0.02 -0.02 59 1 0.00 -0.02 0.00 -0.05 0.14 -0.05 -0.04 0.02 -0.03 60 8 0.00 0.00 0.00 -0.03 0.05 0.03 0.02 0.06 0.02 61 1 0.01 0.00 0.00 0.00 0.07 0.03 -0.01 0.06 -0.02 62 6 0.00 0.00 -0.01 -0.02 -0.01 0.07 0.02 0.00 0.06 63 8 0.01 0.00 -0.01 -0.05 0.04 0.07 0.02 0.06 0.03 64 8 -0.01 0.01 0.01 -0.01 -0.05 0.03 -0.01 -0.05 0.06 65 6 0.00 0.00 0.01 0.00 0.06 -0.10 -0.05 0.08 -0.07 66 1 0.06 0.01 0.04 -0.06 -0.07 -0.18 -0.04 0.02 -0.09 67 1 -0.02 -0.01 -0.04 0.03 0.11 -0.06 -0.07 0.05 -0.13 68 1 -0.05 -0.02 0.06 0.07 0.13 -0.18 -0.08 0.16 -0.07 69 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 70 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 71 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 72 6 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.06 0.02 -0.03 73 6 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.03 0.00 -0.02 74 1 0.00 0.00 0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 75 1 0.00 0.00 0.00 0.02 0.04 -0.01 0.02 0.06 -0.03 76 1 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.08 0.03 0.00 77 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 78 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.03 -0.02 79 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.01 80 8 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.01 0.01 81 1 0.00 0.00 0.00 0.03 -0.01 0.01 0.02 0.00 0.02 82 8 0.00 0.00 0.00 0.03 -0.01 0.01 0.02 -0.03 0.03 83 1 -0.01 0.00 0.00 0.03 -0.01 0.01 -0.02 0.02 -0.01 84 8 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.09 0.03 -0.07 85 1 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.09 -0.02 -0.08 86 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 87 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 88 8 -0.01 0.01 0.00 0.04 -0.04 -0.01 -0.01 0.00 -0.01 89 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 168.2811 173.8427 176.3491 Red. masses -- 4.3788 5.1708 5.7690 Frc consts -- 0.0731 0.0921 0.1057 IR Inten -- 2.0854 3.3847 1.7804 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 0.00 0.04 0.00 0.00 2 6 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.02 0.01 0.00 3 6 -0.03 0.01 0.00 -0.04 0.02 0.01 0.01 0.01 -0.01 4 6 -0.03 0.00 0.01 -0.05 -0.01 0.01 0.01 0.00 0.01 5 6 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.03 0.00 0.01 6 1 -0.03 0.03 0.01 -0.04 0.06 0.02 0.00 -0.01 -0.02 7 1 -0.03 -0.01 0.01 -0.06 -0.01 0.02 0.01 0.00 0.02 8 1 0.00 -0.02 0.02 -0.02 -0.02 0.02 0.03 -0.02 0.01 9 1 -0.02 0.02 -0.01 -0.03 0.03 -0.02 0.01 0.01 0.01 10 8 0.01 0.02 -0.01 0.00 0.02 -0.01 0.04 0.02 0.00 11 8 0.00 0.01 -0.04 -0.01 0.00 -0.05 0.02 0.01 -0.02 12 8 -0.05 0.01 0.02 -0.08 0.01 0.06 -0.01 0.03 -0.04 13 1 -0.05 0.02 0.05 -0.08 0.04 0.08 0.01 0.00 0.00 14 8 -0.04 0.00 0.02 -0.06 -0.01 0.02 -0.01 0.01 0.01 15 1 -0.03 -0.03 0.04 -0.03 -0.07 0.06 -0.02 0.04 0.02 16 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 17 8 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.02 -0.01 0.02 18 8 -0.02 0.00 -0.02 -0.02 0.01 -0.02 -0.01 0.00 -0.03 19 6 -0.02 0.00 0.00 -0.02 0.01 -0.01 -0.02 -0.03 0.03 20 1 0.00 0.00 0.01 0.01 0.02 0.00 0.00 -0.02 0.05 21 1 -0.04 -0.01 0.02 -0.04 0.00 0.01 -0.04 -0.06 0.04 22 1 -0.02 0.01 -0.01 -0.03 0.03 -0.03 -0.03 -0.02 0.00 23 6 0.03 -0.01 -0.02 0.05 0.01 -0.02 0.01 -0.05 -0.05 24 6 0.04 0.01 0.03 0.05 0.01 0.03 0.03 -0.01 0.09 25 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.05 0.02 26 6 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 -0.03 0.04 27 6 0.02 -0.02 -0.04 0.02 -0.01 -0.06 0.02 -0.03 -0.02 28 1 -0.01 -0.01 0.00 0.01 0.07 0.01 -0.02 -0.14 -0.04 29 1 -0.02 0.01 -0.02 -0.01 0.00 0.02 -0.07 0.06 -0.14 30 1 0.00 -0.05 0.01 0.00 -0.04 -0.01 -0.01 -0.07 0.06 31 1 0.02 -0.03 -0.05 0.02 -0.03 -0.07 0.02 -0.07 -0.03 32 1 0.04 0.00 0.03 0.07 0.02 0.05 0.08 -0.03 0.10 33 8 0.08 -0.01 0.02 0.08 0.01 0.00 0.07 -0.02 0.04 34 8 0.04 0.04 0.05 0.04 0.01 0.06 0.01 -0.02 0.13 35 8 -0.02 0.05 0.01 -0.08 -0.01 0.01 0.02 0.27 0.09 36 1 -0.02 0.04 0.02 -0.09 -0.01 0.06 0.03 0.23 0.04 37 8 -0.03 0.01 0.01 -0.04 0.02 -0.01 -0.03 0.00 0.06 38 1 -0.08 0.03 0.00 -0.09 0.04 -0.02 -0.07 0.01 0.05 39 6 0.04 -0.02 -0.02 0.12 -0.02 0.04 -0.05 -0.03 -0.12 40 8 0.04 -0.06 -0.01 0.19 -0.09 0.10 -0.17 -0.03 -0.18 41 8 0.03 0.00 -0.01 0.05 0.03 0.01 0.00 -0.04 -0.07 42 6 -0.05 -0.04 0.00 -0.13 0.03 -0.05 0.04 -0.18 0.07 43 1 -0.10 -0.07 -0.03 -0.33 0.07 -0.19 0.19 -0.32 0.19 44 1 -0.06 -0.06 -0.02 -0.12 -0.15 -0.23 0.01 0.04 0.29 45 1 -0.07 0.01 0.04 -0.19 0.26 0.14 0.08 -0.35 -0.06 46 6 0.05 -0.05 0.01 0.05 0.02 0.05 0.00 0.04 -0.01 47 6 -0.01 -0.04 0.03 0.04 -0.04 -0.04 0.03 0.02 -0.03 48 6 -0.02 0.02 -0.01 0.02 -0.04 -0.03 0.02 0.00 0.01 49 6 -0.03 0.01 0.02 0.05 0.02 -0.03 0.02 0.00 0.00 50 6 0.02 0.01 0.04 0.05 0.03 0.03 -0.01 0.02 0.07 51 1 0.04 -0.14 0.02 0.04 0.06 0.03 -0.05 0.04 -0.05 52 1 0.00 -0.01 -0.10 -0.04 -0.02 0.03 0.00 0.02 0.07 53 1 -0.02 0.03 0.00 0.01 0.05 -0.02 0.04 0.03 -0.04 54 1 0.01 0.03 0.04 0.05 0.07 0.04 -0.07 0.05 0.09 55 1 -0.03 -0.06 0.02 0.04 -0.06 -0.04 0.03 0.05 -0.01 56 8 0.01 -0.03 0.04 0.05 -0.03 0.01 0.07 0.04 -0.05 57 8 -0.02 -0.04 0.03 0.02 -0.04 -0.04 0.02 -0.01 -0.03 58 8 -0.05 0.15 -0.01 0.06 -0.16 -0.03 0.03 -0.09 0.01 59 1 -0.04 0.18 -0.06 0.03 -0.23 0.02 0.02 -0.11 0.03 60 8 -0.06 -0.01 0.00 0.10 -0.02 -0.01 0.00 -0.09 -0.02 61 1 0.02 0.02 0.04 0.06 -0.04 0.01 0.01 -0.11 0.04 62 6 0.11 -0.05 -0.07 0.02 0.03 0.07 0.01 0.05 0.00 63 8 0.22 -0.01 -0.19 -0.02 0.08 0.07 -0.01 0.04 0.02 64 8 0.00 -0.09 0.00 0.02 -0.01 0.05 0.03 0.06 -0.02 65 6 -0.17 -0.03 0.09 -0.01 0.10 -0.07 0.03 0.04 0.02 66 1 -0.08 0.24 0.25 -0.04 0.00 -0.13 0.01 0.03 0.01 67 1 -0.32 -0.35 -0.07 -0.01 0.13 -0.08 0.04 0.06 0.05 68 1 -0.41 -0.01 0.28 0.01 0.19 -0.12 0.05 0.02 0.00 69 6 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 70 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 71 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 72 6 0.00 0.01 -0.01 -0.08 0.01 -0.02 -0.05 0.00 -0.01 73 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 74 1 0.01 0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 0.00 75 1 0.01 0.03 0.00 0.01 0.03 -0.04 0.00 0.01 -0.02 76 1 0.01 0.01 -0.01 -0.12 0.05 0.05 -0.08 0.03 0.04 77 1 0.03 0.01 0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 78 1 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 79 8 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 80 8 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 0.00 0.02 0.02 -0.01 0.01 0.01 -0.02 0.00 0.00 82 8 0.01 0.00 0.01 0.00 -0.03 0.03 -0.01 -0.02 0.01 83 1 -0.02 0.04 -0.02 -0.06 0.04 -0.03 -0.04 0.02 -0.02 84 8 0.01 0.02 0.00 -0.16 0.00 -0.11 -0.11 -0.01 -0.07 85 1 0.00 0.00 0.00 -0.14 -0.05 -0.16 -0.08 -0.01 -0.12 86 6 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 87 8 0.00 -0.02 0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.00 88 8 -0.03 0.02 -0.01 -0.04 0.03 0.01 -0.03 0.02 0.01 89 1 0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 180.7916 191.9436 197.8877 Red. masses -- 4.3079 5.9702 4.8750 Frc consts -- 0.0830 0.1296 0.1125 IR Inten -- 9.1114 1.1528 1.2577 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.02 2 6 0.02 0.11 -0.01 0.00 -0.01 0.00 -0.02 0.03 0.02 3 6 -0.01 0.12 -0.01 0.00 -0.02 0.00 0.02 0.06 -0.01 4 6 0.00 0.01 0.03 -0.01 -0.01 0.00 0.03 0.04 -0.01 5 6 0.04 -0.05 0.01 -0.01 0.00 0.00 -0.02 0.04 -0.01 6 1 -0.06 0.05 -0.03 0.00 0.00 0.01 0.00 -0.03 -0.03 7 1 -0.07 -0.03 0.06 0.00 0.00 0.00 0.00 0.03 -0.04 8 1 0.04 -0.11 0.00 -0.01 0.00 0.00 -0.02 0.09 -0.02 9 1 -0.03 0.15 -0.02 0.01 -0.03 0.01 -0.04 0.09 -0.04 10 8 0.07 0.06 0.00 0.00 0.00 0.00 -0.07 -0.05 -0.02 11 8 0.02 0.05 -0.05 0.00 0.02 0.00 -0.02 -0.08 0.09 12 8 -0.07 0.22 -0.12 0.01 -0.04 0.03 0.02 0.15 -0.14 13 1 -0.03 0.15 -0.05 0.00 -0.02 0.01 0.06 0.05 -0.12 14 8 0.04 0.01 0.01 -0.01 -0.01 0.00 0.10 0.01 -0.03 15 1 0.14 -0.20 0.07 -0.02 0.02 -0.01 0.14 -0.09 -0.04 16 6 0.03 -0.04 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 17 8 -0.04 -0.06 0.06 0.00 0.01 0.00 0.01 -0.04 -0.01 18 8 0.01 -0.01 -0.04 -0.01 0.00 0.00 0.07 -0.02 0.06 19 6 -0.06 -0.13 0.11 0.00 0.02 -0.02 0.04 -0.07 0.04 20 1 0.19 -0.04 0.30 -0.06 0.00 -0.06 0.35 0.02 0.24 21 1 -0.23 -0.38 0.23 0.04 0.08 -0.04 -0.13 -0.37 0.16 22 1 -0.14 -0.01 -0.13 0.02 -0.01 0.04 -0.06 0.11 -0.21 23 6 0.00 -0.03 0.01 -0.01 0.01 0.00 -0.02 0.02 -0.01 24 6 -0.01 -0.03 0.00 0.01 -0.02 -0.02 -0.06 0.04 -0.03 25 6 -0.01 -0.01 -0.01 0.03 -0.01 -0.02 -0.05 0.01 0.03 26 6 -0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.06 -0.04 0.05 27 6 0.01 -0.01 -0.03 0.00 0.02 -0.01 -0.03 -0.04 0.08 28 1 -0.02 0.00 0.03 0.00 0.03 0.00 0.07 0.02 -0.05 29 1 0.00 -0.01 -0.03 0.05 -0.02 0.00 -0.09 0.02 0.03 30 1 -0.01 -0.03 0.01 0.03 0.02 -0.01 -0.07 -0.01 0.02 31 1 -0.02 -0.02 -0.05 0.00 0.03 0.00 0.00 -0.06 0.09 32 1 -0.01 -0.04 -0.01 0.03 -0.03 -0.02 -0.05 0.07 0.00 33 8 0.02 -0.05 0.01 -0.01 -0.01 -0.02 -0.12 0.09 -0.06 34 8 -0.02 -0.01 0.01 -0.01 -0.05 0.00 -0.05 -0.01 -0.04 35 8 -0.02 0.02 0.00 0.03 -0.04 -0.03 0.02 0.00 0.01 36 1 -0.02 0.01 0.00 0.03 -0.06 -0.04 0.03 0.00 -0.04 37 8 -0.02 0.02 0.01 0.03 0.02 -0.01 -0.05 -0.11 0.01 38 1 -0.10 0.02 0.02 0.05 0.03 -0.02 0.01 -0.15 0.05 39 6 0.04 -0.06 0.03 0.01 0.00 0.02 -0.02 0.03 -0.01 40 8 0.08 -0.06 0.05 0.03 0.00 0.03 -0.02 0.03 0.00 41 8 0.03 -0.06 0.01 0.01 0.00 0.02 -0.02 0.04 -0.01 42 6 -0.04 0.01 -0.07 0.00 0.03 -0.02 0.00 0.01 0.03 43 1 -0.09 0.06 -0.11 -0.01 0.06 -0.03 0.00 0.00 0.03 44 1 -0.05 -0.09 -0.16 -0.01 -0.01 -0.05 0.01 0.03 0.05 45 1 -0.06 0.11 -0.02 -0.01 0.06 -0.01 0.00 -0.01 0.03 46 6 -0.04 0.01 -0.04 -0.02 0.03 -0.04 0.02 -0.01 0.06 47 6 -0.01 0.04 0.00 0.00 0.07 0.13 0.00 -0.03 0.03 48 6 0.00 0.02 0.02 0.06 0.06 0.13 0.03 0.00 -0.01 49 6 -0.02 -0.02 0.01 0.03 -0.04 0.05 0.03 0.02 -0.02 50 6 -0.03 -0.02 0.00 0.00 -0.04 0.01 0.01 0.02 -0.01 51 1 -0.05 0.01 -0.05 -0.03 0.02 -0.04 0.03 -0.04 0.08 52 1 0.03 0.02 0.02 0.14 0.03 0.05 -0.02 0.00 -0.01 53 1 0.01 -0.03 0.00 0.12 -0.07 0.00 0.01 0.02 0.00 54 1 -0.06 -0.04 0.00 -0.02 -0.09 0.01 0.05 0.04 -0.02 55 1 0.00 0.07 0.01 -0.02 0.16 0.17 0.00 -0.06 0.02 56 8 -0.01 0.04 -0.04 0.02 0.09 -0.01 -0.03 -0.04 0.07 57 8 0.00 0.03 0.00 -0.01 -0.05 0.11 0.00 -0.01 0.03 58 8 -0.02 0.03 0.02 0.13 0.22 0.17 0.11 -0.02 0.02 59 1 -0.01 0.07 0.00 0.17 0.32 0.20 0.10 -0.05 0.08 60 8 -0.05 -0.03 0.00 -0.08 -0.06 0.00 0.10 0.03 0.00 61 1 -0.02 -0.01 0.01 -0.08 -0.06 -0.01 0.02 0.00 -0.02 62 6 -0.05 0.01 -0.03 -0.04 0.03 -0.04 0.07 0.00 0.02 63 8 -0.06 -0.05 0.01 -0.04 -0.03 -0.01 0.10 0.05 -0.03 64 8 -0.02 0.04 -0.03 -0.01 0.06 -0.05 0.05 -0.03 0.01 65 6 0.06 -0.05 0.03 0.07 -0.04 0.06 -0.07 0.05 0.00 66 1 0.07 -0.06 0.02 0.08 -0.02 0.07 -0.09 0.11 0.02 67 1 0.10 0.03 0.07 0.11 0.03 0.11 -0.13 -0.08 -0.03 68 1 0.11 -0.12 0.00 0.12 -0.13 0.04 -0.13 0.12 0.03 69 6 0.00 0.00 0.00 0.02 -0.02 -0.05 0.01 0.00 -0.01 70 6 0.00 -0.01 0.00 0.01 0.01 -0.03 0.01 0.00 -0.01 71 6 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 72 6 0.03 -0.01 0.01 -0.07 0.00 -0.01 -0.03 0.00 -0.01 73 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.02 -0.01 0.01 74 1 -0.01 0.00 0.00 0.06 -0.02 -0.08 0.02 0.00 -0.02 75 1 -0.01 -0.02 0.02 0.01 -0.01 -0.04 0.01 0.00 -0.02 76 1 0.04 -0.02 -0.01 -0.13 0.10 0.11 -0.05 0.04 0.04 77 1 -0.01 0.00 0.00 0.12 -0.06 0.05 0.04 -0.02 0.01 78 1 -0.01 -0.01 0.01 0.02 0.04 -0.05 0.01 0.01 -0.02 79 8 0.00 0.00 0.00 0.00 -0.01 -0.08 0.01 0.00 -0.02 80 8 -0.01 -0.01 0.00 0.03 0.04 0.03 0.01 0.01 0.01 81 1 0.00 -0.01 -0.01 -0.01 0.02 0.05 -0.01 0.02 0.01 82 8 -0.01 0.01 -0.01 -0.01 -0.04 0.02 0.00 -0.02 0.00 83 1 0.03 -0.03 0.02 -0.09 0.05 -0.06 -0.06 0.06 -0.05 84 8 0.05 -0.01 0.04 -0.24 -0.03 -0.19 -0.09 -0.02 -0.07 85 1 0.05 0.03 0.05 -0.15 -0.02 -0.33 -0.08 -0.05 -0.11 86 6 0.01 0.00 0.00 0.01 -0.03 -0.05 0.01 -0.01 -0.01 87 8 0.01 0.01 0.00 0.00 -0.06 -0.05 0.00 -0.01 -0.02 88 8 0.01 -0.01 0.00 0.01 -0.04 -0.03 0.01 -0.01 0.00 89 1 0.00 0.01 0.00 0.00 -0.05 -0.08 0.00 -0.01 -0.03 37 38 39 A A A Frequencies -- 208.5914 214.6474 215.3623 Red. masses -- 4.1267 3.5979 1.6321 Frc consts -- 0.1058 0.0977 0.0446 IR Inten -- 4.3957 12.2371 10.0729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 -0.03 -0.03 -0.04 -0.01 0.01 0.03 0.01 2 6 -0.06 0.02 0.00 -0.02 0.02 0.00 0.00 -0.02 0.00 3 6 -0.06 0.03 0.03 -0.03 0.03 0.02 0.00 -0.03 -0.01 4 6 -0.07 0.01 -0.01 -0.03 0.00 0.01 0.00 0.00 -0.01 5 6 -0.12 0.01 -0.02 -0.04 -0.03 -0.01 0.00 0.02 0.00 6 1 -0.06 0.05 0.03 -0.04 0.03 0.02 0.02 0.00 0.00 7 1 -0.10 -0.01 -0.04 -0.06 -0.02 0.02 0.02 0.00 -0.02 8 1 -0.12 0.05 -0.01 -0.03 -0.03 0.00 0.00 0.01 -0.01 9 1 -0.02 0.06 -0.06 -0.01 0.05 -0.04 0.01 -0.06 0.04 10 8 -0.14 -0.05 -0.04 -0.03 -0.03 -0.02 0.01 0.05 0.02 11 8 -0.04 0.01 0.06 -0.02 0.03 0.00 0.00 0.01 -0.01 12 8 -0.03 0.01 0.04 -0.01 0.04 0.00 0.02 -0.08 0.05 13 1 -0.04 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.04 0.03 14 8 -0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.01 15 1 0.17 -0.40 0.12 0.15 -0.30 0.11 -0.11 0.17 -0.06 16 6 -0.04 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 17 8 0.01 0.01 -0.03 0.02 0.02 0.02 -0.02 -0.01 -0.03 18 8 0.03 0.01 0.07 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.04 0.03 -0.03 -0.01 0.00 0.01 0.02 0.02 -0.03 20 1 0.36 0.10 0.12 -0.40 -0.08 -0.17 0.51 0.13 0.19 21 1 -0.14 -0.24 0.10 0.22 0.32 -0.14 -0.29 -0.38 0.17 22 1 -0.07 0.22 -0.28 0.12 -0.22 0.33 -0.15 0.32 -0.43 23 6 0.03 0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 24 6 0.06 0.02 0.03 0.02 -0.01 0.02 0.01 -0.01 0.00 25 6 0.06 0.00 0.04 0.03 0.00 0.02 0.01 0.00 -0.01 26 6 0.07 -0.02 -0.01 0.03 0.00 -0.01 0.01 0.01 -0.01 27 6 0.02 0.00 0.03 0.00 0.01 0.00 0.00 0.01 -0.01 28 1 0.03 -0.01 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.01 29 1 0.03 0.01 0.02 0.02 0.00 -0.01 0.02 0.00 -0.01 30 1 0.03 0.04 -0.07 0.01 0.02 -0.04 0.01 0.00 0.00 31 1 0.05 0.00 0.05 0.01 0.01 0.00 0.00 0.02 -0.01 32 1 0.05 0.03 0.04 0.04 -0.01 0.03 0.01 -0.02 0.00 33 8 0.05 0.03 0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 34 8 0.05 0.01 0.02 -0.01 -0.05 0.03 0.00 -0.02 0.01 35 8 0.12 0.03 0.04 0.05 0.04 0.03 0.00 0.00 0.00 36 1 0.12 0.08 0.01 0.06 0.00 -0.01 0.00 -0.02 0.00 37 8 0.18 -0.10 -0.07 0.10 -0.02 -0.03 0.00 0.03 0.00 38 1 0.10 -0.15 -0.01 0.08 -0.03 -0.02 0.02 0.04 -0.01 39 6 0.05 0.01 -0.04 0.02 -0.02 -0.01 0.00 -0.01 0.01 40 8 0.03 -0.03 -0.04 0.03 -0.04 0.00 0.00 0.00 0.00 41 8 0.04 0.02 -0.02 0.02 -0.01 -0.01 0.01 -0.01 0.01 42 6 -0.05 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 43 1 -0.08 -0.12 0.01 -0.05 -0.03 -0.03 0.01 0.01 0.00 44 1 -0.07 -0.02 0.05 -0.03 -0.04 -0.03 0.00 0.00 -0.01 45 1 -0.06 0.00 0.06 -0.03 0.02 0.01 0.01 0.00 -0.01 46 6 0.02 0.00 -0.04 -0.02 0.02 0.02 -0.01 0.01 0.01 47 6 0.01 0.00 -0.01 -0.05 0.05 0.02 -0.02 0.02 0.01 48 6 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 49 6 -0.02 -0.01 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.00 50 6 0.02 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 51 1 0.01 0.03 -0.05 0.01 -0.01 0.05 0.00 0.00 0.02 52 1 0.01 -0.01 -0.01 0.01 0.02 0.04 0.01 0.01 0.02 53 1 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 54 1 -0.01 -0.02 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 55 1 0.00 0.02 0.00 -0.02 0.03 0.01 -0.01 0.01 0.00 56 8 0.05 0.01 -0.05 -0.08 0.03 0.05 -0.03 0.01 0.02 57 8 0.01 -0.04 0.00 -0.06 0.10 -0.01 -0.02 0.04 -0.01 58 8 -0.07 0.04 -0.01 0.06 -0.04 0.01 0.02 -0.02 0.01 59 1 -0.06 0.06 -0.05 0.06 -0.05 0.06 0.02 -0.02 0.02 60 8 -0.08 0.00 0.00 0.10 -0.04 0.02 0.04 -0.02 0.01 61 1 0.00 0.05 0.01 0.02 -0.08 0.02 0.01 -0.04 0.01 62 6 -0.03 -0.01 0.00 0.01 0.04 -0.02 0.00 0.01 -0.01 63 8 -0.06 -0.02 0.03 0.04 0.03 -0.04 0.01 0.01 -0.02 64 8 -0.03 0.00 0.01 0.03 0.04 -0.03 0.01 0.02 -0.01 65 6 0.03 -0.02 -0.02 0.00 0.02 0.04 0.00 0.01 0.02 66 1 0.05 -0.08 -0.04 0.00 0.09 0.08 0.00 0.03 0.03 67 1 0.06 0.06 -0.01 -0.02 -0.02 0.05 0.00 -0.01 0.02 68 1 0.07 -0.04 -0.04 -0.02 -0.01 0.07 -0.01 -0.01 0.03 69 6 0.01 0.01 0.01 -0.10 -0.02 -0.02 -0.04 -0.01 -0.01 70 6 0.00 0.00 0.00 -0.04 0.01 0.00 -0.02 0.00 0.00 71 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 72 6 0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 73 6 0.01 0.00 0.01 -0.07 0.03 -0.02 -0.03 0.01 -0.01 74 1 0.02 0.00 0.00 -0.11 -0.01 0.00 -0.05 0.00 0.00 75 1 0.00 0.00 0.00 -0.02 0.04 0.02 -0.01 0.02 0.01 76 1 0.01 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 77 1 0.01 0.00 0.01 -0.10 0.04 -0.02 -0.04 0.02 -0.01 78 1 0.00 0.00 0.01 -0.05 0.06 -0.02 -0.02 0.02 -0.01 79 8 0.01 0.01 0.01 -0.10 -0.02 -0.01 -0.04 -0.01 -0.01 80 8 -0.01 0.01 -0.01 0.02 -0.04 0.03 0.01 -0.02 0.01 81 1 0.00 0.01 -0.01 0.04 -0.08 0.05 0.02 -0.03 0.02 82 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 83 1 0.02 -0.02 0.02 0.05 -0.04 0.04 0.02 -0.02 0.02 84 8 0.03 0.01 0.01 0.03 0.05 0.03 0.01 0.02 0.01 85 1 0.02 0.02 0.02 0.01 0.06 0.06 0.00 0.03 0.02 86 6 -0.01 0.01 0.01 -0.01 -0.05 -0.04 0.00 -0.02 -0.02 87 8 -0.01 0.00 0.01 0.03 0.02 0.00 0.01 0.01 0.00 88 8 -0.03 0.04 0.01 0.08 -0.16 -0.08 0.03 -0.06 -0.03 89 1 0.01 -0.01 0.00 -0.04 0.07 0.05 -0.02 0.03 0.02 40 41 42 A A A Frequencies -- 225.0545 226.6242 233.2983 Red. masses -- 1.5091 4.9960 5.9045 Frc consts -- 0.0450 0.1512 0.1893 IR Inten -- 114.1452 17.2546 6.5402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 3 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.03 0.01 0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 5 6 -0.02 0.02 0.02 0.00 -0.02 -0.01 -0.01 0.00 0.01 6 1 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.04 0.01 7 1 -0.03 -0.01 -0.05 0.01 0.00 0.02 -0.03 -0.01 -0.01 8 1 -0.02 0.04 0.02 -0.01 -0.02 -0.02 0.00 -0.01 0.03 9 1 -0.01 0.02 -0.02 0.00 -0.02 0.02 0.02 0.02 -0.03 10 8 -0.04 -0.03 -0.01 0.00 0.01 0.01 0.00 0.00 -0.02 11 8 -0.02 0.03 0.00 -0.01 0.01 0.00 0.01 0.03 0.00 12 8 -0.01 0.03 -0.02 0.05 -0.04 0.01 -0.06 0.01 0.03 13 1 0.00 0.00 -0.02 0.04 -0.03 -0.02 -0.06 0.03 0.05 14 8 0.09 -0.06 0.00 -0.02 0.03 -0.01 -0.01 -0.04 0.02 15 1 -0.35 0.77 -0.45 0.24 -0.46 0.22 -0.23 0.37 -0.17 16 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 19 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 -0.05 -0.02 0.00 0.05 0.02 0.00 -0.02 0.00 -0.01 21 1 0.05 0.03 -0.01 -0.03 -0.02 0.01 0.00 0.01 -0.01 22 1 0.03 -0.05 0.07 -0.02 0.04 -0.05 0.00 0.00 0.01 23 6 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.03 -0.01 0.01 24 6 0.01 -0.01 0.00 -0.02 -0.03 -0.04 0.02 0.04 0.04 25 6 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.02 0.04 26 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.01 -0.01 0.00 27 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.01 0.00 28 1 -0.02 0.01 -0.01 0.00 0.03 -0.02 0.00 -0.04 0.03 29 1 0.02 -0.01 -0.01 0.04 -0.02 -0.03 -0.02 0.02 0.04 30 1 0.01 0.01 -0.01 0.02 0.02 0.00 -0.02 0.00 -0.02 31 1 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.02 -0.01 0.00 32 1 0.02 -0.01 0.00 0.03 -0.04 -0.03 -0.06 0.05 0.03 33 8 0.00 0.00 -0.01 -0.06 0.00 -0.05 0.08 -0.01 0.06 34 8 0.00 -0.02 0.01 -0.06 -0.06 0.02 0.06 0.10 -0.03 35 8 0.03 0.00 -0.01 0.08 -0.04 -0.05 -0.05 0.03 0.06 36 1 0.04 -0.03 -0.03 0.10 -0.14 -0.14 -0.07 0.15 0.15 37 8 0.03 0.02 -0.01 0.03 0.03 0.00 0.05 -0.05 -0.03 38 1 0.04 0.02 -0.01 0.11 0.05 -0.03 -0.11 -0.09 0.03 39 6 0.01 -0.01 0.00 -0.01 -0.01 0.02 0.02 0.01 -0.03 40 8 0.02 -0.02 0.01 0.01 -0.01 0.04 -0.01 0.00 -0.04 41 8 0.01 -0.01 0.00 -0.01 -0.02 0.02 0.02 0.01 -0.03 42 6 -0.01 -0.01 -0.01 0.01 0.02 -0.03 -0.02 -0.03 0.03 43 1 -0.02 0.00 -0.02 0.01 0.07 -0.04 -0.02 -0.08 0.03 44 1 -0.02 -0.03 -0.03 0.01 -0.02 -0.07 -0.02 0.01 0.07 45 1 -0.02 0.02 0.00 0.01 0.04 -0.04 -0.02 -0.04 0.04 46 6 0.00 0.01 0.00 -0.03 0.03 0.06 -0.02 -0.04 0.01 47 6 0.01 0.01 -0.01 0.05 0.06 -0.04 0.00 0.04 0.02 48 6 -0.01 0.00 0.01 0.00 0.01 0.04 0.03 0.03 0.00 49 6 0.00 -0.01 0.01 -0.01 -0.03 0.06 0.01 0.04 -0.02 50 6 0.00 -0.01 0.02 -0.02 -0.02 0.06 0.00 0.02 -0.07 51 1 -0.01 0.01 0.00 -0.03 0.00 0.06 0.08 -0.07 0.10 52 1 0.01 0.00 0.01 0.05 0.02 0.08 0.00 0.03 0.00 53 1 0.01 0.00 0.00 0.04 -0.01 0.01 0.00 -0.01 0.02 54 1 0.00 -0.01 0.02 0.00 -0.05 0.05 -0.01 0.04 -0.06 55 1 0.01 0.01 -0.01 0.16 0.03 -0.05 0.11 -0.02 -0.01 56 8 0.02 0.01 0.00 -0.03 0.02 0.06 -0.19 -0.05 0.10 57 8 0.00 0.00 -0.02 0.03 0.18 -0.12 0.01 0.26 -0.03 58 8 -0.04 0.00 0.00 -0.15 -0.03 -0.01 0.09 0.01 0.02 59 1 -0.04 0.01 -0.03 -0.12 0.04 -0.09 0.10 0.03 0.08 60 8 -0.02 -0.03 0.00 -0.09 -0.12 0.01 0.02 0.14 0.00 61 1 -0.04 -0.05 0.00 -0.11 -0.14 0.04 0.18 0.24 0.01 62 6 0.01 0.02 0.00 0.05 0.05 0.00 -0.05 -0.07 -0.01 63 8 0.01 0.02 0.00 0.09 0.08 -0.04 -0.05 -0.09 -0.01 64 8 0.02 0.02 0.00 0.08 0.06 -0.02 -0.07 -0.08 0.00 65 6 0.00 0.02 0.01 -0.03 0.07 0.05 0.00 -0.10 -0.02 66 1 0.00 0.03 0.02 -0.05 0.17 0.08 0.01 -0.12 -0.03 67 1 -0.01 0.00 0.01 -0.07 -0.04 0.05 0.02 -0.06 -0.02 68 1 -0.01 0.02 0.01 -0.07 0.08 0.08 0.02 -0.11 -0.03 69 6 0.00 0.00 0.00 0.05 0.01 0.01 0.04 0.00 -0.02 70 6 0.00 0.00 0.00 0.03 -0.05 0.03 0.04 -0.05 0.02 71 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 -0.03 0.02 72 6 0.00 0.00 0.00 -0.01 -0.04 0.01 0.02 -0.04 0.03 73 6 0.00 0.00 -0.01 0.01 0.02 -0.08 0.03 0.02 -0.06 74 1 -0.01 0.00 0.01 -0.02 0.00 0.05 -0.02 -0.01 0.02 75 1 0.00 0.00 0.00 0.00 -0.07 -0.03 -0.01 -0.09 0.00 76 1 0.00 -0.01 -0.01 -0.03 -0.03 0.04 -0.01 0.00 0.09 77 1 -0.01 0.00 -0.01 -0.08 -0.03 -0.16 -0.04 -0.03 -0.13 78 1 0.00 -0.01 0.01 0.03 -0.12 0.06 0.03 -0.09 0.05 79 8 0.00 0.00 0.01 0.09 -0.01 0.07 0.07 -0.02 0.03 80 8 0.00 0.00 0.00 -0.03 -0.04 -0.04 0.00 -0.04 -0.03 81 1 0.00 0.00 -0.01 -0.04 0.03 -0.10 -0.02 0.02 -0.08 82 8 0.00 0.00 0.00 -0.03 0.01 -0.03 -0.02 0.04 -0.06 83 1 0.00 0.00 0.00 -0.09 0.11 -0.09 -0.06 0.15 -0.13 84 8 0.00 0.00 0.00 -0.08 -0.14 -0.01 -0.10 -0.18 -0.02 85 1 0.00 0.01 0.01 -0.05 -0.11 -0.05 -0.07 -0.17 -0.07 86 6 0.00 0.00 0.00 0.03 0.03 0.03 0.05 0.00 0.00 87 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.04 88 8 -0.01 0.01 0.00 0.00 0.07 0.08 0.05 0.00 0.06 89 1 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.02 -0.07 43 44 45 A A A Frequencies -- 245.5047 257.3352 277.3937 Red. masses -- 5.0873 6.9991 5.9437 Frc consts -- 0.1807 0.2731 0.2695 IR Inten -- 3.5216 32.6122 9.3333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.13 0.01 -0.01 0.02 0.00 0.00 2 6 -0.05 -0.02 -0.01 0.02 0.05 -0.05 -0.01 0.00 -0.01 3 6 0.01 -0.02 0.00 -0.04 0.03 0.01 -0.01 0.01 0.00 4 6 0.01 0.01 0.01 -0.04 -0.04 0.03 0.00 0.00 0.01 5 6 -0.03 -0.03 0.00 0.05 -0.08 0.01 0.01 -0.01 0.00 6 1 -0.03 -0.04 -0.01 -0.05 0.15 0.03 -0.01 0.02 0.00 7 1 -0.02 -0.01 0.01 -0.08 -0.06 0.06 -0.02 -0.01 0.01 8 1 -0.05 -0.04 -0.04 0.05 -0.20 0.03 0.00 -0.03 0.00 9 1 -0.07 -0.06 0.05 0.02 0.02 0.00 -0.03 0.00 0.01 10 8 -0.03 0.03 0.03 0.13 0.11 -0.02 0.02 0.03 0.00 11 8 -0.07 0.05 -0.07 0.02 0.10 -0.06 -0.01 0.00 -0.03 12 8 0.17 -0.07 -0.02 -0.06 -0.04 0.14 0.02 -0.01 0.01 13 1 0.13 -0.09 -0.14 -0.10 0.04 0.11 0.01 -0.01 0.00 14 8 0.11 0.01 -0.04 -0.07 -0.07 0.06 0.01 -0.01 0.00 15 1 0.23 -0.26 0.00 -0.25 0.29 -0.06 0.00 0.01 -0.01 16 6 -0.02 -0.01 0.04 0.06 0.02 -0.05 0.01 0.00 0.00 17 8 0.00 -0.01 0.02 -0.02 0.00 0.01 0.00 0.00 0.01 18 8 -0.01 -0.03 0.07 -0.01 0.06 -0.15 0.00 0.00 -0.01 19 6 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 20 1 0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.00 21 1 -0.02 0.02 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 22 1 -0.01 0.02 -0.01 -0.03 0.00 -0.02 0.00 -0.01 0.01 23 6 -0.09 -0.02 -0.03 -0.05 0.01 -0.02 -0.02 0.01 -0.01 24 6 -0.06 -0.01 0.02 -0.10 0.02 0.00 -0.02 0.00 0.00 25 6 -0.03 0.02 0.05 -0.03 -0.01 0.09 -0.02 -0.01 0.02 26 6 -0.01 0.04 0.00 -0.01 -0.05 0.04 -0.02 -0.02 0.01 27 6 -0.07 0.03 -0.08 -0.03 -0.02 0.02 -0.02 -0.01 -0.01 28 1 -0.11 0.01 -0.01 0.01 0.04 -0.04 -0.01 0.02 -0.01 29 1 -0.03 0.02 -0.02 -0.08 0.00 0.05 -0.04 0.00 0.01 30 1 -0.05 0.01 -0.02 -0.11 0.01 -0.08 -0.03 -0.02 0.00 31 1 -0.10 0.06 -0.08 -0.08 -0.07 -0.03 -0.03 -0.03 -0.02 32 1 -0.09 0.01 0.02 -0.11 0.07 0.03 -0.03 0.02 0.01 33 8 -0.08 0.00 -0.01 -0.16 0.08 -0.07 -0.04 0.02 -0.02 34 8 -0.03 0.01 -0.03 -0.10 -0.06 -0.04 -0.01 -0.01 -0.02 35 8 -0.03 0.13 0.08 0.09 0.05 0.10 0.01 0.02 0.03 36 1 -0.04 0.19 0.11 0.11 0.07 -0.01 0.00 0.07 0.03 37 8 0.11 0.20 0.05 0.22 -0.22 -0.10 0.02 -0.02 0.00 38 1 0.44 0.32 -0.12 -0.15 -0.35 0.10 0.01 -0.03 0.01 39 6 -0.01 -0.09 0.00 -0.03 -0.02 0.03 -0.01 0.00 0.01 40 8 0.04 -0.10 0.02 -0.01 -0.01 0.03 -0.01 0.00 0.01 41 8 0.03 -0.13 -0.01 -0.01 -0.02 0.04 -0.01 0.00 0.02 42 6 -0.03 -0.06 -0.07 0.02 0.01 -0.03 0.01 0.01 -0.01 43 1 -0.05 -0.02 -0.09 0.03 0.07 -0.03 0.01 0.03 -0.01 44 1 -0.06 -0.14 -0.13 0.02 -0.02 -0.06 0.01 0.00 -0.02 45 1 -0.04 0.02 -0.06 0.02 0.01 -0.05 0.01 0.00 -0.02 46 6 -0.01 -0.01 0.00 -0.04 0.01 0.02 0.03 -0.01 -0.03 47 6 -0.02 -0.03 0.01 -0.03 -0.04 0.02 0.05 -0.02 -0.02 48 6 -0.02 0.00 -0.02 -0.03 -0.01 -0.02 0.01 -0.01 0.00 49 6 -0.01 0.04 -0.04 -0.02 0.01 -0.02 0.01 -0.01 0.02 50 6 -0.02 0.03 -0.04 -0.05 0.01 -0.02 0.01 -0.01 -0.01 51 1 0.00 -0.02 0.01 -0.06 0.00 0.00 -0.01 0.01 -0.06 52 1 -0.07 0.00 -0.03 -0.06 -0.01 -0.03 0.02 -0.01 -0.01 53 1 -0.04 0.02 -0.01 -0.05 0.01 0.00 0.03 -0.01 0.00 54 1 -0.01 0.06 -0.04 -0.03 0.02 -0.02 0.01 -0.02 -0.01 55 1 -0.05 -0.04 0.01 -0.08 -0.03 0.02 0.01 0.00 -0.01 56 8 -0.03 -0.03 0.00 -0.02 -0.02 0.00 0.09 -0.01 -0.07 57 8 -0.01 -0.04 0.04 -0.02 -0.09 0.05 0.06 -0.05 0.03 58 8 0.05 0.00 0.00 0.02 -0.01 -0.01 -0.06 0.01 -0.02 59 1 0.04 -0.02 0.05 0.02 -0.02 0.03 -0.09 -0.06 -0.10 60 8 0.02 0.11 -0.01 0.04 0.04 0.00 -0.05 0.01 -0.01 61 1 0.00 0.12 -0.06 -0.07 -0.01 -0.05 -0.03 0.04 -0.03 62 6 0.00 -0.02 0.01 0.02 0.02 0.01 0.03 -0.02 0.03 63 8 0.00 -0.01 0.00 0.04 0.03 -0.01 0.01 -0.01 0.04 64 8 0.00 -0.02 0.01 0.05 0.04 0.00 0.03 0.00 0.05 65 6 -0.01 -0.01 -0.02 -0.03 0.04 0.00 -0.03 0.00 -0.05 66 1 -0.02 -0.02 -0.02 -0.04 0.06 0.01 -0.05 -0.06 -0.08 67 1 -0.02 -0.02 -0.02 -0.05 -0.01 -0.01 -0.04 -0.02 -0.07 68 1 -0.02 0.01 -0.02 -0.04 0.06 0.01 -0.03 0.07 -0.06 69 6 0.04 0.01 0.00 0.04 0.01 0.00 -0.05 -0.02 0.01 70 6 0.02 0.00 -0.01 0.03 0.00 -0.02 -0.04 0.07 0.04 71 6 0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.02 0.16 0.06 72 6 0.02 -0.01 0.00 0.01 -0.02 -0.02 0.02 0.10 0.07 73 6 0.02 -0.02 0.02 0.02 -0.03 0.02 0.06 0.04 0.05 74 1 0.04 0.01 -0.01 0.05 0.01 -0.01 0.01 -0.02 -0.03 75 1 0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.01 0.17 0.10 76 1 0.02 0.00 0.00 0.02 -0.01 -0.03 0.00 0.12 0.10 77 1 0.06 -0.02 0.03 0.07 -0.04 0.04 0.05 0.13 0.11 78 1 0.03 -0.01 -0.01 0.04 -0.02 -0.02 -0.08 0.16 0.04 79 8 0.04 0.01 -0.01 0.04 0.02 -0.01 -0.11 0.01 -0.03 80 8 0.01 0.02 -0.01 0.00 0.04 -0.01 0.08 -0.07 0.06 81 1 -0.01 0.04 -0.01 -0.03 0.06 -0.01 0.10 -0.09 0.07 82 8 0.00 -0.01 0.00 0.00 -0.04 0.02 0.14 0.21 -0.20 83 1 -0.02 0.01 -0.03 -0.05 -0.02 -0.02 0.27 0.48 -0.25 84 8 0.01 -0.02 -0.01 0.03 0.01 -0.01 -0.14 -0.22 0.10 85 1 0.00 -0.04 -0.01 0.02 -0.02 0.00 -0.10 -0.17 0.05 86 6 0.02 0.02 0.01 0.02 0.03 0.01 -0.05 -0.05 -0.02 87 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 88 8 -0.01 0.04 0.03 -0.01 0.06 0.04 -0.02 -0.09 -0.09 89 1 0.02 -0.02 -0.03 0.02 -0.02 -0.03 -0.06 0.04 0.05 46 47 48 A A A Frequencies -- 284.2327 291.3225 296.9363 Red. masses -- 4.5146 5.5190 2.9856 Frc consts -- 0.2149 0.2760 0.1551 IR Inten -- 11.2720 7.5216 17.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 0.01 2 6 -0.01 0.00 -0.02 0.08 0.01 0.08 -0.01 0.00 -0.01 3 6 -0.01 0.01 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.02 -0.01 -0.02 0.00 0.00 0.01 5 6 0.00 -0.01 0.00 0.03 0.02 -0.01 -0.01 -0.01 0.01 6 1 -0.02 0.02 0.00 0.08 -0.06 0.03 -0.02 0.00 0.00 7 1 -0.02 -0.01 0.01 0.07 0.01 -0.01 -0.01 -0.01 0.02 8 1 0.00 -0.03 0.00 0.04 0.07 0.02 -0.01 -0.01 0.01 9 1 -0.03 -0.01 0.01 0.21 0.02 -0.01 -0.02 0.00 -0.01 10 8 0.01 0.03 0.00 0.00 -0.11 0.01 -0.01 -0.01 -0.01 11 8 -0.02 0.00 -0.04 0.08 0.10 0.20 -0.01 -0.02 -0.03 12 8 0.02 -0.01 0.01 -0.08 0.03 0.00 0.01 0.01 -0.01 13 1 0.02 -0.01 -0.01 -0.07 0.05 0.05 0.01 0.00 -0.02 14 8 0.01 -0.01 0.00 -0.08 0.00 0.01 0.02 0.01 0.00 15 1 0.01 0.00 -0.01 -0.09 0.06 0.07 0.02 -0.01 -0.02 16 6 0.01 0.00 0.00 -0.01 0.01 -0.04 -0.01 0.00 0.02 17 8 0.00 -0.01 0.01 0.01 0.03 -0.03 0.00 0.00 0.01 18 8 0.00 0.00 -0.01 0.01 0.04 -0.04 -0.01 -0.01 0.02 19 6 0.00 -0.01 0.01 0.02 0.03 -0.04 -0.01 0.03 -0.01 20 1 -0.01 -0.01 0.00 0.06 0.04 -0.01 0.02 0.02 -0.03 21 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.04 0.00 22 1 0.00 -0.01 0.01 0.01 0.05 -0.07 -0.01 0.04 -0.02 23 6 -0.02 0.01 -0.01 0.02 -0.04 0.05 0.01 0.00 0.01 24 6 -0.01 0.01 0.00 -0.02 -0.02 -0.02 0.01 0.01 0.01 25 6 -0.02 -0.01 0.02 0.05 0.06 -0.03 0.00 0.00 -0.01 26 6 -0.02 -0.02 0.01 0.07 0.14 -0.01 -0.01 -0.01 -0.01 27 6 -0.03 -0.02 -0.02 0.08 0.09 0.17 0.00 -0.01 -0.03 28 1 -0.02 0.03 -0.01 0.13 -0.12 -0.03 -0.03 0.01 0.03 29 1 -0.04 -0.01 0.01 0.19 0.03 0.02 -0.02 0.00 -0.01 30 1 -0.03 -0.03 0.00 0.11 0.18 -0.01 -0.01 -0.02 0.00 31 1 -0.04 -0.03 -0.03 0.11 0.18 0.22 -0.01 -0.01 -0.04 32 1 -0.03 0.02 0.01 -0.02 -0.04 -0.04 0.01 -0.01 0.00 33 8 -0.03 0.02 -0.02 -0.09 0.01 -0.01 0.06 -0.03 0.03 34 8 0.01 0.01 -0.03 -0.03 -0.06 -0.04 -0.01 0.04 0.04 35 8 0.00 0.02 0.03 -0.18 0.00 -0.02 0.07 -0.03 -0.03 36 1 0.00 0.09 0.04 -0.23 0.03 0.22 0.10 -0.17 -0.17 37 8 0.02 -0.02 0.00 0.00 0.06 -0.03 -0.01 0.01 0.00 38 1 0.01 -0.02 0.00 -0.03 0.01 0.03 -0.01 0.02 -0.01 39 6 -0.01 0.00 0.01 0.01 -0.07 -0.04 0.01 0.02 0.00 40 8 -0.01 0.01 0.01 0.04 -0.09 -0.04 0.00 0.02 -0.01 41 8 -0.01 0.01 0.02 0.05 -0.15 -0.08 0.00 0.02 -0.01 42 6 0.01 0.01 -0.01 -0.05 -0.09 -0.02 0.00 0.01 0.02 43 1 0.02 0.03 0.00 -0.07 -0.13 -0.03 -0.01 -0.01 0.02 44 1 0.01 0.00 -0.02 -0.07 -0.10 -0.01 0.00 0.03 0.04 45 1 0.01 0.00 -0.02 -0.06 -0.04 0.01 -0.01 0.01 0.03 46 6 0.03 -0.02 -0.01 -0.02 0.01 -0.01 -0.04 0.02 0.02 47 6 0.08 0.03 -0.03 -0.02 -0.02 0.01 -0.07 -0.04 0.02 48 6 0.04 0.01 0.02 -0.01 -0.02 -0.01 -0.05 -0.01 -0.06 49 6 0.02 0.00 0.02 -0.01 -0.02 -0.01 -0.03 0.02 -0.03 50 6 0.01 -0.01 -0.01 -0.01 -0.02 -0.04 -0.03 0.03 0.02 51 1 0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.03 0.01 0.03 52 1 0.06 0.01 0.02 0.00 -0.02 -0.02 -0.08 -0.01 -0.05 53 1 0.07 -0.02 0.00 -0.02 -0.03 0.01 -0.08 0.05 -0.01 54 1 0.03 -0.02 -0.01 -0.01 -0.04 -0.04 -0.05 0.04 0.03 55 1 0.11 0.02 -0.03 -0.06 -0.01 0.01 -0.16 -0.06 0.01 56 8 0.05 0.00 -0.02 -0.03 -0.01 -0.01 -0.08 -0.02 0.03 57 8 0.08 0.09 -0.03 0.00 -0.03 0.05 -0.03 -0.06 0.11 58 8 -0.04 0.01 -0.01 -0.04 -0.01 -0.02 -0.04 -0.05 -0.06 59 1 -0.07 -0.04 -0.09 -0.05 -0.02 -0.06 -0.08 -0.13 -0.07 60 8 -0.07 0.03 -0.01 -0.01 0.01 0.00 0.07 -0.05 0.00 61 1 0.00 0.07 -0.02 0.03 0.04 -0.01 0.01 -0.10 0.05 62 6 0.03 -0.04 0.03 0.01 0.03 0.01 -0.05 0.05 -0.04 63 8 0.02 -0.04 0.04 0.02 0.03 0.00 -0.04 0.04 -0.05 64 8 0.03 -0.04 0.05 0.04 0.06 0.01 -0.05 0.03 -0.06 65 6 -0.04 -0.03 -0.05 -0.01 0.04 -0.01 0.06 0.03 0.07 66 1 -0.06 -0.09 -0.09 -0.03 0.04 -0.01 0.08 0.10 0.11 67 1 -0.05 -0.05 -0.08 -0.02 0.01 -0.01 0.09 0.08 0.12 68 1 -0.04 0.06 -0.07 -0.02 0.06 -0.01 0.08 -0.09 0.08 69 6 0.00 -0.06 -0.02 0.01 -0.01 -0.01 0.03 -0.01 -0.02 70 6 0.01 -0.03 0.10 0.02 0.00 0.03 0.05 0.00 0.04 71 6 0.06 0.00 0.10 0.03 0.01 0.03 0.05 0.00 0.04 72 6 0.03 0.03 0.08 0.03 0.01 0.03 0.05 0.00 0.05 73 6 0.04 0.02 0.02 0.02 -0.01 0.03 0.04 -0.02 0.06 74 1 -0.02 -0.11 -0.04 0.02 -0.03 -0.03 0.04 -0.04 -0.05 75 1 0.04 -0.08 0.05 0.02 -0.02 0.02 0.04 -0.04 0.03 76 1 -0.03 0.03 0.16 0.01 0.01 0.05 0.03 0.02 0.08 77 1 -0.02 0.00 -0.02 0.05 0.00 0.04 0.10 -0.02 0.09 78 1 -0.08 -0.05 0.20 0.00 0.00 0.05 0.02 -0.01 0.07 79 8 0.04 -0.07 0.01 0.03 -0.01 0.00 0.06 -0.01 0.00 80 8 -0.10 -0.01 -0.04 -0.01 0.01 -0.01 -0.01 0.04 -0.01 81 1 -0.11 0.13 -0.15 -0.05 0.09 -0.05 -0.10 0.17 -0.08 82 8 -0.08 0.09 0.14 0.01 0.04 0.00 0.03 0.05 -0.01 83 1 -0.48 0.41 -0.16 -0.18 0.29 -0.18 -0.30 0.53 -0.34 84 8 0.00 0.21 -0.06 0.00 0.01 0.00 0.00 -0.01 0.00 85 1 0.03 0.15 -0.13 0.00 -0.02 -0.02 -0.01 -0.10 -0.02 86 6 -0.03 -0.08 -0.06 0.00 -0.01 -0.02 0.01 -0.01 -0.03 87 8 -0.02 -0.08 -0.06 0.00 -0.03 -0.03 0.00 -0.05 -0.05 88 8 0.01 -0.12 -0.10 0.00 -0.01 -0.01 0.01 -0.01 0.00 89 1 -0.03 -0.06 -0.08 0.00 -0.03 -0.05 0.01 -0.06 -0.09 49 50 51 A A A Frequencies -- 298.4304 307.2482 311.5423 Red. masses -- 3.8308 3.8264 4.1144 Frc consts -- 0.2010 0.2128 0.2353 IR Inten -- 5.0233 23.9993 25.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 2 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.02 3 6 -0.01 0.01 0.05 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.00 -0.06 0.11 0.00 0.00 0.00 0.00 0.00 -0.03 5 6 0.02 -0.16 0.04 0.00 0.00 0.00 -0.01 0.04 -0.01 6 1 -0.09 -0.03 0.03 0.00 0.00 0.00 0.05 0.00 0.01 7 1 -0.04 -0.07 0.20 0.00 0.00 0.00 0.02 0.01 -0.05 8 1 0.04 -0.15 0.09 0.00 0.00 0.00 0.00 0.07 -0.01 9 1 0.01 0.07 -0.10 0.01 0.00 0.00 0.00 0.02 0.00 10 8 0.02 -0.16 -0.05 0.00 0.00 0.00 -0.02 -0.03 0.01 11 8 0.02 -0.04 -0.02 0.00 0.00 0.01 0.02 -0.06 0.02 12 8 0.01 0.09 -0.06 0.00 0.00 0.00 -0.07 0.03 0.01 13 1 0.03 0.02 -0.07 0.00 0.00 0.00 -0.05 0.02 0.07 14 8 0.05 0.02 0.04 0.00 0.00 0.00 -0.03 0.00 -0.01 15 1 0.01 0.07 -0.05 -0.01 0.00 0.00 -0.04 0.03 0.01 16 6 -0.01 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 -0.02 0.02 0.08 0.00 0.00 0.00 0.01 0.01 -0.02 18 8 -0.07 0.06 -0.04 0.00 0.00 -0.01 0.01 -0.01 0.02 19 6 -0.03 0.25 -0.17 0.00 0.00 0.00 0.01 -0.02 0.01 20 1 0.21 0.17 -0.31 0.00 0.00 0.00 -0.01 -0.01 0.04 21 1 -0.21 0.31 -0.06 0.00 0.00 0.00 0.02 -0.04 0.00 22 1 -0.12 0.44 -0.31 0.00 0.00 0.00 0.01 -0.03 0.02 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 -0.08 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.01 25 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.03 0.02 26 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.04 -0.03 -0.01 27 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.06 -0.03 -0.03 28 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.11 0.01 -0.11 29 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 -0.01 30 1 -0.01 -0.02 0.00 0.00 0.01 0.00 0.04 -0.05 0.01 31 1 0.00 -0.02 -0.02 0.00 0.01 0.01 0.12 -0.05 0.00 32 1 0.00 0.01 0.00 0.01 0.00 0.00 0.07 0.03 0.05 33 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.04 0.01 -0.11 34 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.06 0.00 35 8 0.00 0.01 0.01 0.00 0.00 -0.01 -0.08 0.05 0.07 36 1 0.00 0.03 0.01 0.01 -0.04 -0.03 -0.13 0.27 0.26 37 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 0.03 0.03 38 1 0.11 0.04 -0.03 0.01 0.00 0.00 0.15 0.07 -0.04 39 6 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.06 -0.03 0.05 40 8 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.09 -0.08 0.06 41 8 -0.02 0.01 0.02 0.00 -0.01 0.00 -0.10 0.13 0.18 42 6 0.02 0.00 -0.02 0.00 -0.01 0.00 0.13 -0.03 -0.19 43 1 0.03 0.03 -0.01 0.00 0.00 -0.01 0.23 0.23 -0.16 44 1 0.03 0.00 -0.03 0.00 -0.01 -0.01 0.19 -0.13 -0.31 45 1 0.02 -0.02 -0.03 0.00 0.00 -0.01 0.16 -0.15 -0.32 46 6 0.01 0.00 0.00 0.01 0.00 0.02 0.02 0.01 0.00 47 6 0.01 0.01 0.00 -0.02 -0.02 0.02 -0.02 -0.01 0.01 48 6 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.02 -0.01 49 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 50 6 0.00 0.00 0.00 0.00 0.01 0.01 0.04 -0.02 -0.03 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.02 0.03 52 1 0.01 0.00 0.01 -0.04 0.00 -0.01 0.01 -0.02 -0.01 53 1 0.01 0.00 0.00 -0.02 0.03 -0.01 0.00 -0.01 0.00 54 1 0.01 0.00 0.00 0.01 0.03 0.01 0.03 -0.01 -0.03 55 1 0.02 0.01 0.00 -0.03 -0.02 0.02 -0.03 -0.02 0.00 56 8 0.01 0.00 0.00 0.02 0.00 0.01 -0.03 -0.01 0.02 57 8 0.01 0.01 -0.02 -0.04 -0.08 -0.01 -0.01 -0.01 0.02 58 8 0.01 0.01 0.01 0.04 0.01 0.02 -0.04 0.00 -0.02 59 1 0.01 0.01 0.01 0.06 0.05 0.08 -0.04 0.00 -0.05 60 8 -0.01 0.01 0.00 0.02 0.01 0.00 -0.02 0.05 -0.01 61 1 0.00 0.02 0.00 -0.03 -0.02 -0.02 0.06 0.10 -0.02 62 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.02 63 8 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.02 0.04 -0.02 64 8 0.01 -0.01 0.01 -0.03 -0.03 -0.04 -0.02 0.00 -0.04 65 6 -0.01 0.00 -0.01 0.03 0.02 0.04 0.04 0.03 0.05 66 1 -0.01 -0.01 -0.01 0.06 0.05 0.07 0.06 0.07 0.07 67 1 -0.01 -0.01 -0.02 0.04 0.04 0.06 0.06 0.07 0.08 68 1 -0.01 0.01 -0.01 0.04 -0.05 0.06 0.05 -0.04 0.05 69 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 70 6 -0.01 0.00 0.00 0.02 0.03 0.06 0.01 0.00 0.00 71 6 -0.01 0.00 0.00 0.05 0.13 0.03 0.01 0.00 0.00 72 6 -0.01 0.00 -0.01 -0.01 0.03 -0.05 0.00 0.00 0.00 73 6 0.00 0.00 -0.01 -0.01 0.02 -0.05 0.00 0.00 0.01 74 1 0.00 0.00 0.01 -0.04 -0.02 -0.03 0.00 0.00 -0.01 75 1 0.00 0.01 0.00 0.06 0.10 -0.03 0.00 -0.01 0.00 76 1 0.00 0.00 -0.01 -0.01 -0.02 -0.06 0.00 0.00 0.01 77 1 -0.01 0.00 -0.01 0.03 0.07 0.01 0.01 -0.01 0.01 78 1 0.00 0.00 -0.01 -0.07 0.01 0.15 0.01 -0.01 0.00 79 8 -0.01 0.00 0.00 0.01 0.03 0.06 0.01 0.00 0.00 80 8 0.00 -0.01 0.00 0.03 -0.16 -0.18 0.00 0.01 0.00 81 1 0.02 -0.03 0.01 0.37 -0.27 -0.27 -0.02 0.03 -0.01 82 8 0.00 0.00 0.00 -0.08 0.18 0.16 0.00 0.00 0.00 83 1 0.04 -0.07 0.05 0.13 -0.38 0.48 -0.04 0.06 -0.05 84 8 0.00 0.00 0.00 -0.01 -0.07 0.01 0.00 0.00 0.00 85 1 0.00 0.02 0.00 -0.01 -0.01 0.02 -0.01 -0.03 0.00 86 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 87 8 0.00 0.01 0.01 -0.01 -0.07 -0.05 0.00 -0.01 -0.01 88 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 89 1 0.00 0.01 0.01 0.00 -0.07 -0.13 0.01 -0.01 -0.01 52 53 54 A A A Frequencies -- 314.5966 325.8312 330.5275 Red. masses -- 4.5462 3.5909 1.8449 Frc consts -- 0.2651 0.2246 0.1188 IR Inten -- 14.8674 31.6059 88.7188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 7 1 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 8 1 -0.01 0.03 0.00 0.01 0.03 0.01 0.00 -0.02 0.00 9 1 -0.03 0.00 -0.01 0.07 -0.02 0.00 -0.01 0.00 0.00 10 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 11 8 0.00 -0.04 -0.03 0.01 0.09 0.04 0.00 -0.02 0.00 12 8 -0.02 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 13 1 -0.01 0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 0.00 14 8 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 15 1 0.01 -0.02 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 16 6 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 19 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 23 6 0.03 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 24 6 0.03 -0.02 0.01 -0.04 0.08 -0.01 0.01 -0.02 0.00 25 6 0.01 -0.02 0.00 -0.02 0.07 -0.01 0.01 -0.01 0.00 26 6 0.01 -0.02 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 27 6 0.01 -0.02 -0.04 0.03 0.03 0.03 -0.01 0.00 0.00 28 1 0.00 0.01 0.01 0.02 -0.03 -0.03 0.00 0.01 0.00 29 1 0.00 -0.02 -0.02 -0.02 0.07 0.04 0.01 -0.01 -0.01 30 1 0.01 -0.04 0.01 -0.04 0.04 -0.01 0.01 0.00 0.00 31 1 0.02 -0.03 -0.04 0.04 0.03 0.04 -0.01 0.00 0.00 32 1 0.02 -0.01 0.02 -0.01 0.05 -0.02 0.01 -0.01 0.00 33 8 0.07 -0.03 0.01 0.02 0.03 0.01 -0.02 0.00 -0.01 34 8 0.03 -0.03 -0.01 -0.05 0.12 0.07 0.01 -0.03 -0.01 35 8 0.00 0.01 0.01 0.06 -0.05 -0.07 -0.01 0.01 0.01 36 1 -0.01 0.09 0.06 0.12 -0.37 -0.29 -0.03 0.07 0.06 37 8 0.00 0.02 0.01 0.00 -0.01 -0.03 0.00 0.00 0.01 38 1 0.00 0.04 -0.02 -0.20 -0.07 0.05 0.06 0.01 -0.01 39 6 0.01 0.02 0.01 -0.03 -0.05 0.01 0.00 0.01 0.00 40 8 -0.01 0.03 0.00 -0.04 -0.11 0.02 0.01 0.02 0.00 41 8 -0.01 0.05 0.02 -0.03 0.01 0.08 0.01 -0.01 -0.02 42 6 0.01 0.02 0.01 0.05 -0.08 -0.14 -0.01 0.02 0.03 43 1 0.02 0.02 0.01 0.10 0.07 -0.13 -0.02 -0.01 0.02 44 1 0.02 0.03 0.02 0.07 -0.16 -0.22 -0.02 0.03 0.04 45 1 0.01 0.00 0.00 0.07 -0.12 -0.20 -0.02 0.03 0.04 46 6 -0.05 0.00 -0.11 -0.03 -0.01 0.02 0.03 0.00 0.02 47 6 -0.09 0.00 0.02 0.01 0.03 -0.01 0.01 0.00 -0.01 48 6 -0.03 -0.04 0.01 -0.02 0.06 -0.01 0.00 0.00 0.02 49 6 -0.02 -0.06 0.00 -0.03 0.07 -0.01 0.01 0.00 0.00 50 6 -0.04 -0.05 -0.06 -0.07 0.08 0.09 0.03 -0.01 0.00 51 1 -0.03 0.02 -0.11 -0.11 -0.05 -0.03 0.03 0.01 0.01 52 1 0.00 -0.05 -0.01 -0.09 0.07 0.02 0.01 0.00 0.01 53 1 -0.05 -0.08 0.04 -0.04 0.10 -0.02 0.01 0.00 0.00 54 1 -0.11 -0.10 -0.05 -0.07 0.11 0.10 0.05 0.00 0.00 55 1 -0.10 0.06 0.05 0.02 0.03 -0.02 0.05 0.00 0.00 56 8 -0.09 0.00 -0.09 0.06 0.03 -0.02 0.05 0.01 0.01 57 8 -0.08 -0.03 0.02 0.00 -0.01 -0.05 -0.02 -0.02 -0.07 58 8 0.04 0.03 0.05 0.09 -0.01 0.03 0.03 0.02 0.03 59 1 0.12 0.20 0.13 0.10 -0.01 0.15 0.06 0.09 0.07 60 8 0.03 -0.05 0.04 0.04 -0.05 0.00 -0.02 0.03 0.00 61 1 0.06 -0.04 0.06 -0.10 -0.15 0.04 -0.04 0.03 -0.05 62 6 0.04 0.01 0.03 0.00 -0.05 0.01 -0.01 0.00 -0.01 63 8 0.06 -0.06 0.07 0.00 -0.08 0.02 -0.01 0.02 -0.01 64 8 0.13 0.22 0.14 0.00 -0.05 0.02 -0.03 -0.05 -0.03 65 6 -0.13 -0.03 -0.15 -0.03 -0.08 -0.05 0.04 0.01 0.04 66 1 -0.20 -0.14 -0.23 -0.05 -0.12 -0.08 0.05 0.04 0.05 67 1 -0.19 -0.13 -0.24 -0.04 -0.10 -0.07 0.06 0.05 0.07 68 1 -0.18 0.21 -0.18 -0.04 -0.02 -0.06 0.06 -0.04 0.04 69 6 -0.02 0.03 -0.03 -0.01 0.00 0.00 -0.04 0.02 0.00 70 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 71 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.02 72 6 0.00 -0.02 -0.03 -0.01 0.00 -0.01 -0.02 -0.02 -0.04 73 6 -0.04 0.00 -0.03 -0.02 0.00 -0.03 -0.04 0.00 -0.05 74 1 -0.04 0.02 -0.01 -0.03 0.01 0.01 -0.04 0.05 0.03 75 1 0.02 0.02 -0.03 0.01 0.02 -0.01 0.01 0.05 -0.03 76 1 0.02 -0.05 -0.07 0.00 -0.02 -0.03 0.01 -0.03 -0.09 77 1 0.00 0.00 -0.01 -0.03 0.01 -0.03 -0.06 0.01 -0.05 78 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.04 -0.03 79 8 0.02 0.02 0.03 -0.01 0.00 0.01 -0.04 0.02 -0.01 80 8 0.03 -0.03 -0.06 0.01 -0.01 0.00 0.05 -0.04 -0.03 81 1 0.04 0.03 -0.12 -0.03 0.04 -0.02 0.01 0.04 -0.08 82 8 -0.01 0.01 0.05 0.01 -0.01 0.01 0.01 -0.05 0.06 83 1 -0.28 0.28 -0.18 -0.18 0.25 -0.18 -0.52 0.59 -0.43 84 8 0.04 -0.05 0.03 0.01 -0.01 0.02 0.04 -0.04 0.03 85 1 0.03 -0.01 0.07 0.00 0.01 0.04 -0.01 -0.08 0.10 86 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 87 8 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 0.04 0.04 88 8 0.01 0.03 0.05 0.00 0.00 0.00 -0.01 0.01 0.01 89 1 0.02 -0.03 -0.06 0.00 0.01 0.01 -0.01 0.04 0.08 55 56 57 A A A Frequencies -- 331.4741 338.0474 342.4854 Red. masses -- 3.3977 4.8034 7.3200 Frc consts -- 0.2200 0.3234 0.5059 IR Inten -- 28.7272 5.0850 2.3577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.13 -0.16 -0.15 2 6 -0.02 0.01 -0.04 0.00 0.00 0.00 -0.04 0.05 0.03 3 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.05 0.07 4 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.05 0.04 0.14 5 6 -0.02 0.00 0.02 0.00 0.00 0.00 -0.16 -0.13 -0.04 6 1 -0.08 -0.03 -0.05 -0.01 0.00 0.00 -0.16 0.02 0.03 7 1 -0.03 0.00 0.02 -0.01 0.00 0.01 -0.10 0.01 0.10 8 1 -0.01 0.02 0.02 0.00 -0.01 0.00 -0.23 -0.35 -0.15 9 1 0.10 -0.05 -0.03 0.00 0.00 0.00 -0.04 0.02 0.06 10 8 -0.02 0.00 -0.03 0.00 0.00 0.00 -0.05 0.15 0.03 11 8 0.01 0.25 -0.03 0.00 0.02 0.00 -0.03 0.00 0.07 12 8 0.11 -0.08 -0.05 0.01 -0.01 0.00 0.27 -0.01 -0.01 13 1 0.13 -0.11 -0.05 0.02 -0.02 0.00 0.26 -0.14 -0.17 14 8 0.06 0.03 -0.03 0.01 0.00 0.00 0.01 -0.12 0.22 15 1 0.11 -0.11 -0.05 0.01 0.00 0.00 -0.14 0.18 0.13 16 6 -0.01 -0.01 0.05 0.00 0.00 0.00 -0.02 -0.05 -0.17 17 8 -0.02 -0.01 0.04 0.00 0.00 0.00 0.06 0.04 -0.06 18 8 -0.02 -0.05 0.07 0.00 0.00 0.00 0.09 0.17 -0.20 19 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.02 -0.05 0.01 20 1 0.01 0.01 -0.04 0.00 0.00 0.00 -0.05 -0.03 0.05 21 1 -0.03 0.06 0.01 0.00 0.01 0.00 0.05 -0.07 -0.01 22 1 -0.03 0.06 -0.01 0.00 0.00 0.00 0.04 -0.11 0.02 23 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.02 0.00 -0.01 24 6 0.01 -0.02 -0.02 0.01 -0.03 0.00 0.03 0.01 -0.01 25 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 -0.03 26 6 0.01 -0.01 0.06 0.01 -0.01 0.01 0.00 -0.01 0.02 27 6 0.02 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 0.03 28 1 0.01 0.01 -0.02 0.00 0.01 0.00 0.02 -0.02 -0.01 29 1 0.04 -0.02 -0.02 0.02 -0.02 -0.02 0.00 0.01 -0.02 30 1 0.05 -0.02 0.10 0.02 0.00 0.02 0.03 -0.01 0.04 31 1 -0.02 -0.07 -0.03 -0.01 -0.01 0.00 0.05 -0.02 0.05 32 1 0.00 -0.01 -0.01 0.03 -0.02 0.01 0.03 0.00 -0.01 33 8 0.03 -0.03 -0.02 -0.01 0.00 -0.01 0.05 -0.01 0.00 34 8 0.02 -0.03 -0.03 0.00 -0.05 0.01 0.04 0.04 -0.01 35 8 -0.08 0.01 0.01 -0.02 0.01 0.01 -0.04 0.00 -0.03 36 1 -0.12 0.13 0.15 -0.03 0.06 0.06 -0.06 0.04 0.04 37 8 -0.07 -0.13 0.02 -0.02 -0.02 0.01 -0.10 0.00 0.04 38 1 -0.71 -0.26 0.25 -0.04 -0.02 0.02 0.10 0.02 -0.01 39 6 0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.01 0.00 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 41 8 0.02 0.04 0.03 0.01 0.00 -0.01 -0.01 0.04 0.03 42 6 0.01 0.00 -0.02 -0.01 0.01 0.02 0.02 -0.02 -0.04 43 1 0.01 0.01 -0.02 -0.02 -0.01 0.02 0.04 0.02 -0.04 44 1 0.01 -0.01 -0.02 -0.01 0.02 0.03 0.03 -0.04 -0.06 45 1 0.01 0.00 -0.03 -0.01 0.02 0.03 0.03 -0.04 -0.06 46 6 0.01 0.00 0.00 0.02 0.00 0.01 0.01 0.00 -0.02 47 6 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.01 48 6 0.01 -0.02 0.00 -0.02 -0.01 0.02 0.00 -0.01 0.00 49 6 0.01 -0.03 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 50 6 0.02 -0.03 -0.02 0.02 -0.01 0.00 0.01 -0.01 -0.01 51 1 0.03 0.02 0.01 0.02 0.01 0.00 0.03 0.01 -0.01 52 1 0.03 -0.02 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.01 53 1 0.01 -0.03 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 54 1 0.02 -0.04 -0.03 0.03 0.01 0.00 0.00 -0.03 -0.01 55 1 -0.01 -0.01 0.00 0.03 0.01 0.01 -0.02 0.00 0.01 56 8 -0.02 -0.01 0.01 0.05 0.01 -0.01 -0.03 0.00 0.00 57 8 0.00 0.00 0.01 -0.07 -0.06 -0.11 -0.01 0.00 0.02 58 8 -0.02 0.00 -0.01 0.07 0.02 0.06 -0.01 0.00 0.00 59 1 -0.02 0.02 -0.03 0.17 0.24 0.19 -0.01 0.01 -0.01 60 8 -0.01 0.00 0.00 0.01 0.03 0.00 0.01 -0.04 0.01 61 1 0.05 0.03 0.00 -0.07 0.01 -0.06 0.09 -0.02 0.07 62 6 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 63 8 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 64 8 0.00 0.01 -0.01 -0.01 -0.04 -0.02 0.00 0.03 0.01 65 6 0.01 0.03 0.02 0.02 0.01 0.02 -0.01 0.00 -0.01 66 1 0.02 0.04 0.03 0.03 0.02 0.03 -0.01 -0.01 -0.01 67 1 0.02 0.04 0.03 0.03 0.03 0.03 -0.01 0.00 -0.01 68 1 0.02 0.00 0.02 0.03 -0.01 0.02 -0.01 0.01 -0.01 69 6 0.00 0.00 0.00 -0.02 0.02 -0.05 0.00 0.00 0.00 70 6 0.00 0.00 -0.01 0.02 -0.04 0.10 0.00 0.00 0.00 71 6 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 -0.08 0.05 -0.03 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.08 0.04 -0.10 0.00 0.00 0.01 74 1 0.01 0.01 0.00 -0.16 -0.09 -0.04 0.00 0.00 -0.01 75 1 0.00 0.00 0.00 0.02 0.09 -0.05 0.00 -0.01 0.00 76 1 0.01 0.00 -0.01 -0.06 -0.04 -0.08 0.00 0.00 0.00 77 1 0.00 0.00 0.01 -0.08 0.04 -0.10 0.01 0.00 0.01 78 1 0.00 0.01 -0.01 0.07 -0.18 0.11 0.00 0.00 0.00 79 8 -0.01 0.00 -0.01 0.08 0.03 0.22 0.00 0.00 0.00 80 8 0.01 -0.01 -0.01 -0.09 0.08 0.11 0.00 0.00 0.00 81 1 0.03 -0.02 -0.01 -0.33 0.27 0.08 0.01 0.00 0.00 82 8 -0.01 0.00 0.02 0.10 0.00 -0.13 0.00 0.00 0.00 83 1 -0.05 0.02 -0.01 0.27 0.07 -0.08 0.02 -0.03 0.02 84 8 0.00 -0.01 0.00 0.02 0.05 0.09 0.00 0.00 0.00 85 1 0.00 -0.02 0.00 -0.02 0.09 0.16 0.00 0.00 0.00 86 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.00 87 8 0.00 0.01 0.01 -0.04 -0.16 -0.15 0.00 0.00 -0.01 88 8 0.00 0.00 0.00 0.02 0.00 0.02 0.01 0.00 0.01 89 1 0.00 0.01 0.02 0.05 -0.21 -0.29 0.00 -0.01 -0.01 58 59 60 A A A Frequencies -- 366.1982 377.5258 388.5652 Red. masses -- 4.8955 5.6394 5.6581 Frc consts -- 0.3868 0.4736 0.5033 IR Inten -- 10.8816 11.6708 33.6117 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.06 0.04 0.03 2 6 0.00 0.00 -0.02 0.01 0.00 0.01 -0.02 0.02 -0.06 3 6 0.00 0.01 -0.01 0.01 0.00 0.01 -0.03 0.02 -0.03 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 5 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.03 6 1 0.00 0.03 0.00 0.01 -0.01 0.00 -0.07 0.06 -0.03 7 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.05 -0.02 0.03 8 1 0.02 0.01 0.01 -0.02 0.00 -0.02 0.03 -0.02 0.06 9 1 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.03 0.01 -0.05 10 8 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 11 8 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.03 -0.04 0.00 12 8 -0.02 0.00 0.01 0.00 0.01 0.00 0.02 -0.04 0.00 13 1 -0.03 0.02 0.00 0.00 0.02 0.00 0.02 -0.09 -0.04 14 8 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.03 0.02 -0.03 15 1 0.00 0.00 -0.02 -0.01 0.01 0.02 0.04 -0.03 -0.07 16 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.04 0.01 0.02 17 8 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.03 18 8 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 -0.02 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 0.00 0.00 0.01 -0.01 -0.01 -0.03 21 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 6 -0.01 0.00 0.03 0.02 -0.01 0.00 -0.08 0.04 0.04 24 6 -0.04 0.11 -0.04 -0.01 -0.03 0.00 0.12 0.07 0.13 25 6 -0.04 0.05 0.05 -0.01 -0.01 -0.02 0.08 0.08 0.03 26 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.02 0.06 -0.06 27 6 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.07 0.05 0.03 28 1 0.00 -0.01 0.02 0.02 -0.01 0.00 -0.10 -0.01 0.04 29 1 -0.08 0.06 0.09 0.01 -0.02 -0.03 0.06 0.10 0.13 30 1 -0.08 0.01 -0.03 0.00 -0.02 0.01 0.06 0.12 -0.07 31 1 -0.04 0.01 0.00 0.03 -0.01 -0.01 -0.11 0.12 0.03 32 1 -0.22 0.13 -0.07 0.02 -0.04 0.01 0.21 0.04 0.13 33 8 -0.02 0.05 0.04 0.03 -0.04 -0.01 -0.08 0.19 0.11 34 8 0.09 0.24 -0.18 -0.05 -0.04 0.05 0.13 -0.09 0.08 35 8 -0.03 0.01 0.04 0.02 -0.01 -0.02 0.08 -0.05 0.00 36 1 -0.03 0.03 0.03 0.02 -0.01 -0.04 0.13 -0.36 -0.14 37 8 0.04 0.01 -0.01 0.02 0.02 0.01 -0.22 -0.08 -0.08 38 1 0.12 0.01 -0.02 -0.07 0.02 0.01 0.27 -0.11 -0.11 39 6 -0.01 -0.03 0.00 0.01 0.01 0.00 -0.04 -0.03 -0.02 40 8 -0.02 -0.04 0.00 0.00 0.02 -0.01 -0.02 -0.09 0.00 41 8 -0.02 -0.03 0.00 0.00 0.03 0.00 -0.01 -0.05 0.01 42 6 0.01 -0.04 -0.03 0.00 0.01 0.01 0.01 -0.09 -0.08 43 1 0.02 0.00 -0.03 0.00 0.00 0.01 0.03 -0.01 -0.08 44 1 0.02 -0.05 -0.05 0.00 0.02 0.02 0.01 -0.14 -0.13 45 1 0.01 -0.06 -0.05 0.00 0.01 0.02 0.01 -0.09 -0.11 46 6 0.03 -0.01 -0.04 -0.06 -0.01 0.01 0.07 0.00 -0.07 47 6 0.03 -0.06 -0.02 0.00 -0.07 -0.04 -0.03 -0.01 0.02 48 6 0.04 -0.08 0.02 -0.02 -0.04 -0.01 0.01 -0.06 0.02 49 6 0.01 -0.09 0.09 -0.04 0.00 0.01 0.03 -0.05 -0.02 50 6 0.02 -0.05 -0.05 -0.06 -0.01 0.02 0.09 -0.04 -0.06 51 1 0.09 0.03 0.00 -0.09 0.00 -0.02 0.13 0.02 -0.02 52 1 0.08 -0.09 -0.03 -0.06 -0.05 -0.05 0.05 -0.07 0.00 53 1 0.00 -0.10 0.10 -0.06 -0.01 0.04 0.03 -0.05 -0.01 54 1 0.07 -0.22 -0.09 -0.09 0.01 0.03 -0.01 -0.02 -0.03 55 1 0.08 -0.05 -0.01 0.06 -0.06 -0.03 -0.03 0.01 0.03 56 8 -0.04 -0.08 -0.02 -0.04 -0.08 -0.03 -0.05 -0.02 -0.02 57 8 0.02 -0.01 -0.05 0.00 -0.05 -0.09 -0.03 0.03 0.02 58 8 0.05 0.02 0.03 0.12 0.03 0.04 -0.05 0.02 0.01 59 1 0.10 0.14 0.05 0.17 0.13 0.17 -0.01 0.13 -0.04 60 8 -0.01 -0.23 0.08 -0.06 0.07 0.03 0.00 0.08 -0.02 61 1 0.46 -0.07 0.40 0.07 0.14 0.03 -0.11 0.07 -0.18 62 6 -0.01 0.04 0.00 -0.02 0.02 0.01 0.02 0.02 -0.02 63 8 -0.01 0.08 -0.01 0.01 0.04 -0.02 -0.02 0.02 0.01 64 8 -0.03 0.02 0.00 0.01 0.03 -0.02 -0.01 0.03 0.02 65 6 0.04 0.09 0.05 0.00 0.04 0.02 0.01 0.03 0.00 66 1 0.06 0.12 0.07 0.01 0.07 0.03 0.02 0.01 0.00 67 1 0.06 0.12 0.07 0.00 0.03 0.03 0.02 0.05 0.01 68 1 0.05 0.02 0.06 0.00 0.01 0.03 0.02 0.02 0.00 69 6 0.00 -0.01 0.01 -0.02 -0.09 0.08 -0.02 0.00 0.00 70 6 -0.01 0.00 0.01 0.07 0.02 0.03 0.03 0.00 0.00 71 6 -0.01 0.02 -0.01 0.11 0.03 0.00 0.02 0.00 -0.01 72 6 -0.01 0.01 -0.02 0.09 -0.02 -0.10 0.02 -0.01 -0.02 73 6 0.00 0.01 -0.03 0.00 0.00 -0.07 -0.01 0.01 -0.01 74 1 -0.01 -0.01 0.02 -0.05 -0.04 0.13 -0.04 -0.01 0.01 75 1 0.00 0.03 -0.01 0.10 -0.01 -0.03 0.02 -0.01 -0.01 76 1 0.00 0.00 -0.04 0.07 -0.10 -0.08 0.02 -0.02 -0.02 77 1 -0.02 0.02 -0.02 -0.05 0.10 -0.01 -0.01 0.02 0.00 78 1 -0.01 -0.01 0.01 0.05 -0.04 0.09 0.03 -0.02 0.01 79 8 -0.01 0.00 0.02 0.07 -0.08 0.04 0.02 -0.01 0.02 80 8 -0.01 0.00 0.01 -0.10 0.18 -0.02 -0.01 0.04 -0.01 81 1 -0.03 0.02 0.01 -0.24 0.34 -0.08 -0.05 0.08 -0.03 82 8 0.01 0.00 0.00 0.02 0.13 0.01 0.00 0.01 0.00 83 1 0.00 0.02 -0.01 0.13 -0.10 0.14 0.01 -0.03 0.03 84 8 0.02 0.01 0.01 0.06 -0.09 -0.12 0.01 -0.03 -0.03 85 1 0.00 -0.01 0.04 0.08 -0.08 -0.14 0.02 -0.03 -0.03 86 6 -0.01 -0.01 0.00 -0.07 -0.10 0.08 -0.02 -0.01 0.01 87 8 -0.01 0.00 0.01 -0.04 0.12 0.17 0.00 0.01 0.02 88 8 -0.01 -0.01 -0.01 -0.09 -0.10 -0.08 -0.01 -0.02 0.00 89 1 -0.01 0.00 0.02 -0.07 0.10 0.37 0.00 0.01 0.06 61 62 63 A A A Frequencies -- 391.0733 395.8567 407.3545 Red. masses -- 4.5612 6.1798 1.5261 Frc consts -- 0.4110 0.5706 0.1492 IR Inten -- 8.7366 17.7812 70.0808 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.07 0.04 0.05 0.02 0.02 0.02 2 6 0.00 0.00 -0.01 -0.10 -0.12 0.18 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.09 -0.12 0.12 -0.03 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.01 0.07 -0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.05 0.04 0.08 0.00 0.00 0.02 6 1 0.00 0.01 0.00 -0.04 -0.31 0.09 -0.04 -0.01 0.00 7 1 0.00 0.00 0.00 -0.03 0.01 0.06 -0.03 -0.01 0.02 8 1 0.01 0.00 0.00 0.13 0.09 0.24 0.02 0.01 0.05 9 1 0.00 0.00 -0.01 -0.12 -0.14 0.22 0.00 -0.01 0.00 10 8 0.00 0.00 -0.01 0.06 -0.17 0.16 0.01 -0.01 0.00 11 8 0.00 0.00 0.00 -0.15 0.09 0.01 -0.01 0.02 0.01 12 8 0.00 0.00 0.00 -0.09 0.00 -0.08 -0.01 -0.01 -0.01 13 1 0.00 -0.01 0.01 -0.08 -0.04 -0.07 0.01 -0.06 -0.01 14 8 0.00 0.00 -0.01 0.13 0.08 -0.04 0.02 0.01 -0.02 15 1 0.00 0.00 -0.01 0.19 -0.13 -0.15 0.03 -0.02 -0.05 16 6 0.00 0.00 0.00 0.03 0.07 -0.09 0.02 0.01 0.00 17 8 0.00 0.00 0.00 0.04 0.05 -0.16 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.13 -0.17 0.00 0.00 -0.02 19 6 0.00 0.00 0.00 0.07 -0.08 -0.04 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.03 0.00 0.11 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.10 -0.22 -0.05 0.01 -0.02 0.00 22 1 0.00 0.00 0.00 0.08 -0.13 -0.04 0.01 -0.01 0.00 23 6 -0.01 0.00 -0.01 -0.06 0.03 -0.05 -0.01 0.00 0.00 24 6 0.01 0.01 -0.03 0.00 -0.02 0.02 0.03 0.00 0.00 25 6 0.01 -0.01 0.01 -0.03 -0.03 0.03 0.03 -0.01 -0.03 26 6 0.01 -0.01 0.02 -0.04 -0.01 0.00 0.02 -0.01 -0.01 27 6 -0.01 -0.01 0.01 -0.07 0.01 -0.05 -0.01 0.00 0.01 28 1 -0.01 0.02 0.00 -0.14 0.04 0.00 0.02 0.01 -0.02 29 1 0.00 -0.01 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 30 1 0.01 -0.01 0.02 -0.05 -0.01 -0.01 0.05 0.01 0.00 31 1 -0.01 -0.02 0.00 -0.02 -0.01 -0.04 -0.01 0.01 0.01 32 1 -0.07 0.03 -0.05 -0.03 0.00 0.03 0.08 -0.02 -0.01 33 8 -0.02 0.00 -0.02 0.04 -0.03 0.02 -0.03 0.03 -0.02 34 8 0.04 0.05 -0.10 0.03 0.01 -0.01 0.01 0.02 0.05 35 8 -0.06 0.03 0.04 0.03 0.02 0.04 0.04 -0.06 -0.05 36 1 -0.09 0.21 0.18 0.06 -0.10 -0.07 -0.07 0.80 0.31 37 8 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.03 -0.02 0.00 38 1 0.07 -0.01 0.01 -0.25 -0.02 0.03 0.18 0.00 -0.04 39 6 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.01 40 8 0.00 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 0.01 41 8 0.00 -0.02 -0.01 0.03 0.04 0.03 -0.01 -0.03 -0.01 42 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 43 1 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 44 1 -0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 45 1 -0.01 0.01 0.02 0.00 0.03 0.00 0.00 0.00 0.00 46 6 0.08 0.02 0.01 0.02 0.00 -0.02 -0.01 0.00 0.02 47 6 -0.05 0.11 0.08 -0.01 -0.01 0.01 0.00 0.00 -0.01 48 6 -0.03 0.08 0.04 0.01 -0.02 0.01 0.00 0.02 -0.03 49 6 0.03 0.03 -0.05 0.01 -0.02 0.00 -0.01 0.02 0.01 50 6 0.08 0.03 -0.03 0.02 -0.01 -0.03 -0.02 0.02 0.05 51 1 0.12 -0.01 0.05 0.04 0.01 -0.01 -0.03 -0.01 0.01 52 1 0.00 0.10 0.11 0.02 -0.02 0.00 -0.02 0.02 -0.03 53 1 0.05 0.07 -0.09 0.02 -0.02 0.00 -0.03 0.04 0.02 54 1 0.16 0.03 -0.05 0.01 -0.03 -0.02 -0.02 0.02 0.05 55 1 -0.10 0.11 0.08 0.00 0.00 0.01 -0.01 -0.02 -0.02 56 8 0.06 0.14 0.07 -0.01 -0.01 -0.01 0.00 0.01 0.02 57 8 -0.07 0.00 0.06 0.00 0.01 0.00 0.00 -0.01 0.01 58 8 -0.14 -0.02 0.00 -0.02 0.01 0.01 0.04 0.00 -0.02 59 1 -0.20 -0.15 -0.12 0.01 0.08 0.00 -0.04 -0.20 -0.03 60 8 0.14 -0.13 -0.05 0.01 0.00 0.00 -0.02 -0.02 0.01 61 1 -0.32 -0.38 -0.11 -0.09 -0.04 -0.06 0.27 0.09 0.19 62 6 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 63 8 -0.01 -0.06 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 64 8 -0.02 -0.05 0.02 0.00 0.00 0.00 0.00 0.03 0.00 65 6 -0.01 -0.08 -0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 66 1 -0.02 -0.12 -0.05 0.01 0.01 0.01 -0.01 -0.02 -0.01 67 1 -0.02 -0.07 -0.05 0.01 0.02 0.01 -0.01 -0.03 -0.01 68 1 -0.02 -0.03 -0.04 0.01 0.01 0.00 -0.01 -0.02 -0.01 69 6 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.04 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 72 6 0.03 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 73 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.09 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 75 1 0.05 0.02 -0.08 0.00 0.00 0.00 0.00 0.01 -0.01 76 1 0.05 -0.02 -0.10 0.00 0.00 0.00 0.01 0.01 -0.01 77 1 -0.01 0.07 0.04 0.00 0.00 0.00 0.00 0.01 0.01 78 1 0.08 -0.06 0.01 0.00 0.00 0.00 0.01 0.00 0.00 79 8 0.04 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.01 80 8 -0.03 0.11 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.14 0.24 -0.09 -0.01 0.01 0.00 0.00 0.01 0.00 82 8 0.01 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 83 1 -0.01 -0.05 0.04 0.00 -0.01 0.01 -0.01 0.00 0.00 84 8 0.02 -0.11 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 85 1 0.04 -0.03 -0.09 0.00 -0.01 0.00 0.00 -0.02 0.00 86 6 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 8 -0.01 0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 88 8 -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 0.00 0.12 0.00 0.00 0.01 0.00 -0.01 -0.01 64 65 66 A A A Frequencies -- 414.8382 432.9155 436.8165 Red. masses -- 2.3197 2.1331 3.2442 Frc consts -- 0.2352 0.2355 0.3647 IR Inten -- 81.0315 103.0756 21.3894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.05 -0.03 0.06 0.10 0.05 2 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 0.03 -0.06 3 6 0.00 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 -0.01 4 6 0.00 0.00 0.00 0.05 0.02 -0.03 -0.09 -0.04 0.06 5 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.06 -0.02 0.08 6 1 -0.01 0.01 0.00 0.11 -0.02 0.01 -0.21 0.06 -0.02 7 1 -0.01 0.00 0.00 0.07 0.03 -0.04 -0.14 -0.05 0.08 8 1 0.00 0.00 0.01 0.00 0.01 -0.09 -0.01 -0.02 0.17 9 1 0.00 0.00 0.00 -0.03 -0.01 0.04 0.07 0.02 -0.09 10 8 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 0.03 -0.07 11 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.03 -0.01 0.07 12 8 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.04 -0.01 13 1 0.00 -0.01 0.00 -0.02 0.09 0.02 0.02 -0.13 -0.06 14 8 0.00 0.00 0.00 -0.03 -0.02 0.02 0.05 0.03 -0.05 15 1 0.00 0.00 -0.01 -0.04 0.04 0.10 0.06 -0.07 -0.19 16 6 0.00 0.00 0.00 -0.03 -0.03 0.00 0.06 0.05 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 -0.01 -0.02 18 8 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 -0.01 -0.04 19 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.01 20 1 0.00 0.00 0.00 0.01 0.01 -0.03 -0.03 -0.02 0.04 21 1 0.00 0.00 0.00 -0.02 0.03 0.00 0.02 -0.05 -0.01 22 1 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.05 0.03 23 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.05 -0.03 0.03 24 6 0.02 0.01 -0.01 -0.01 0.03 0.01 -0.02 -0.01 -0.03 25 6 0.01 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 -0.02 26 6 0.01 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.02 27 6 0.00 0.00 0.00 -0.03 0.02 -0.02 0.03 -0.02 0.07 28 1 -0.02 0.00 0.01 -0.09 0.00 0.05 0.06 -0.05 0.02 29 1 0.00 0.00 0.01 -0.04 0.02 0.05 0.01 0.00 -0.04 30 1 0.02 0.00 0.00 -0.03 0.01 0.00 0.01 0.02 0.00 31 1 0.00 0.00 0.00 -0.05 0.03 -0.03 0.06 -0.02 0.08 32 1 0.00 0.00 -0.02 -0.03 0.01 -0.01 -0.04 -0.03 -0.05 33 8 0.00 0.00 0.01 0.01 0.01 0.06 0.03 -0.05 0.01 34 8 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.04 0.01 -0.02 35 8 0.01 -0.02 -0.01 0.05 -0.04 -0.01 -0.05 0.02 -0.02 36 1 -0.05 0.40 0.18 -0.01 0.51 0.17 -0.04 -0.11 -0.03 37 8 -0.01 -0.01 0.01 0.01 0.02 -0.02 0.01 -0.01 0.03 38 1 0.06 0.00 -0.01 -0.31 -0.01 0.06 0.56 0.04 -0.10 39 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.03 0.01 -0.01 40 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 -0.03 41 8 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.06 0.01 42 6 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.01 43 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.01 44 1 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.02 -0.01 46 6 0.01 0.00 -0.02 -0.02 -0.01 0.00 -0.03 0.00 0.02 47 6 -0.06 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 -0.01 48 6 -0.06 -0.02 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 49 6 -0.04 0.01 -0.02 0.01 -0.02 0.00 -0.01 0.01 -0.01 50 6 0.00 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.00 51 1 -0.01 0.00 -0.03 -0.03 0.00 -0.01 -0.05 0.01 0.01 52 1 -0.08 -0.02 0.02 0.03 -0.03 0.01 -0.02 0.00 0.02 53 1 -0.07 0.04 -0.03 0.04 -0.03 -0.02 0.00 0.01 -0.01 54 1 0.01 0.02 -0.01 -0.02 -0.02 -0.01 0.00 0.01 0.00 55 1 -0.03 0.01 0.00 0.03 -0.01 -0.01 0.02 -0.01 -0.01 56 8 0.02 0.00 -0.03 -0.02 -0.04 -0.01 0.00 -0.01 0.00 57 8 -0.04 0.00 -0.04 0.04 0.03 0.02 0.03 0.01 0.00 58 8 -0.01 -0.02 0.04 -0.02 -0.01 0.00 -0.02 -0.03 0.00 59 1 0.23 0.53 0.23 0.09 0.24 0.03 0.13 0.32 0.09 60 8 0.06 -0.04 0.00 0.02 0.01 0.00 0.01 0.01 -0.01 61 1 -0.34 -0.22 -0.13 -0.47 -0.18 -0.27 -0.20 -0.09 -0.10 62 6 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 63 8 0.01 0.02 0.01 0.00 0.02 0.00 0.01 0.00 0.00 64 8 0.00 -0.05 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 65 6 0.01 0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 66 1 0.01 0.02 0.01 0.01 0.03 0.02 0.00 0.01 0.00 67 1 0.01 0.03 0.01 0.01 0.02 0.02 -0.01 -0.01 0.00 68 1 0.01 0.02 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 69 6 0.01 0.00 -0.01 0.01 -0.02 0.01 0.01 -0.03 0.01 70 6 0.02 -0.03 0.02 -0.06 0.02 0.00 -0.08 0.02 0.02 71 6 0.06 -0.05 0.08 -0.03 0.03 -0.02 -0.01 0.03 0.01 72 6 -0.02 -0.03 0.09 0.05 -0.01 -0.04 0.07 -0.03 -0.03 73 6 -0.03 0.00 -0.03 0.04 -0.02 0.02 0.03 -0.04 0.01 74 1 -0.01 0.04 0.03 0.04 -0.03 -0.01 0.04 -0.03 -0.01 75 1 0.02 -0.13 0.07 -0.04 0.06 0.04 -0.04 0.03 0.09 76 1 -0.08 -0.12 0.16 0.07 0.05 -0.06 0.07 -0.01 -0.03 77 1 -0.03 -0.07 -0.09 0.01 0.02 0.04 0.00 -0.01 0.02 78 1 -0.03 0.03 0.04 -0.04 0.02 -0.01 -0.09 0.04 0.02 79 8 0.03 -0.07 -0.14 -0.07 0.05 0.07 -0.09 0.04 0.05 80 8 -0.01 -0.01 0.00 -0.01 -0.03 0.04 -0.02 -0.04 0.06 81 1 0.05 -0.05 0.00 -0.01 -0.04 0.05 -0.01 -0.07 0.08 82 8 -0.01 0.07 -0.05 0.01 -0.02 0.02 0.01 0.01 0.00 83 1 0.09 0.01 0.02 -0.04 0.03 -0.02 -0.01 0.07 -0.03 84 8 -0.04 0.05 0.03 0.04 -0.01 -0.07 0.05 -0.01 -0.11 85 1 0.00 0.07 -0.01 0.03 -0.07 -0.08 0.07 -0.02 -0.15 86 6 0.02 0.01 0.01 0.01 -0.01 0.00 0.03 0.00 0.00 87 8 0.02 0.05 0.02 -0.01 -0.02 -0.02 0.00 -0.01 -0.02 88 8 0.00 0.04 0.03 0.00 0.01 0.00 0.00 0.03 0.02 89 1 0.00 0.06 0.06 0.00 -0.02 -0.05 0.01 0.00 -0.05 67 68 69 A A A Frequencies -- 440.0972 447.1531 452.0094 Red. masses -- 3.1280 7.3705 1.8888 Frc consts -- 0.3569 0.8683 0.2274 IR Inten -- 37.0928 7.1066 80.9950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 2 6 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.01 0.00 0.00 3 6 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.01 4 6 0.03 0.01 -0.02 0.02 0.01 -0.02 -0.01 0.00 0.01 5 6 0.01 0.01 -0.02 0.02 0.01 -0.02 -0.01 -0.01 0.00 6 1 0.06 -0.03 0.01 0.06 -0.02 0.01 -0.01 -0.01 0.01 7 1 0.04 0.02 -0.02 0.03 0.02 -0.02 0.00 0.00 0.01 8 1 0.00 0.01 -0.05 0.01 0.01 -0.04 -0.01 -0.01 0.01 9 1 -0.01 -0.01 0.03 -0.03 -0.01 0.03 0.01 0.00 0.00 10 8 0.00 -0.02 0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 11 8 0.00 0.03 -0.03 -0.01 0.00 -0.03 0.01 0.01 -0.01 12 8 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.03 0.01 0.01 0.03 0.01 -0.01 0.00 14 8 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 15 1 -0.02 0.02 0.05 -0.01 0.01 0.05 0.00 0.00 -0.01 16 6 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.00 17 8 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 18 8 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.01 19 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.02 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 22 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 23 6 0.00 0.00 -0.04 -0.02 0.02 -0.04 0.02 0.00 -0.02 24 6 0.03 -0.01 0.01 0.04 0.02 0.00 0.01 0.01 0.00 25 6 0.02 -0.02 0.00 0.03 0.00 0.02 0.00 0.00 0.00 26 6 0.02 -0.02 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 27 6 0.01 -0.01 -0.04 0.00 0.00 -0.03 0.02 -0.01 -0.01 28 1 0.05 0.05 -0.07 -0.01 0.05 -0.04 0.04 0.02 -0.03 29 1 0.02 -0.02 -0.01 0.03 0.00 0.03 -0.01 0.01 0.00 30 1 0.02 -0.03 0.01 0.03 -0.02 0.01 0.00 -0.03 0.00 31 1 0.01 -0.02 -0.04 0.00 -0.01 -0.04 0.03 -0.03 -0.02 32 1 0.07 0.01 0.05 0.02 0.05 0.02 0.03 0.02 0.01 33 8 -0.02 0.04 -0.08 -0.01 0.05 -0.05 0.01 0.02 -0.04 34 8 0.03 -0.01 0.05 0.07 0.04 -0.02 0.01 0.02 0.02 35 8 0.00 0.01 0.01 -0.02 0.02 0.05 -0.01 0.00 0.00 36 1 0.03 -0.22 -0.08 0.00 -0.22 -0.01 0.00 -0.05 -0.02 37 8 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.01 38 1 -0.12 -0.02 0.02 -0.09 -0.04 0.03 0.03 0.00 0.00 39 6 -0.04 -0.02 0.03 -0.04 -0.02 0.02 -0.02 -0.02 0.02 40 8 -0.02 0.03 0.04 -0.01 0.02 0.04 -0.02 0.02 0.03 41 8 -0.03 -0.09 -0.02 -0.02 -0.09 -0.02 -0.02 -0.06 -0.02 42 6 -0.01 0.04 0.04 -0.01 0.03 0.03 0.00 0.03 0.02 43 1 -0.01 0.05 0.04 0.00 0.04 0.03 0.00 0.03 0.02 44 1 -0.01 0.04 0.03 -0.01 0.02 0.02 0.00 0.03 0.02 45 1 -0.01 0.04 0.04 -0.01 0.03 0.02 0.00 0.02 0.02 46 6 0.05 0.01 -0.05 0.01 0.03 0.15 0.00 0.01 0.02 47 6 -0.05 0.03 0.00 0.06 -0.04 0.02 0.01 0.00 -0.01 48 6 -0.04 0.01 -0.02 0.02 0.00 0.02 0.01 -0.02 -0.01 49 6 -0.02 0.03 -0.01 0.06 0.02 -0.01 0.01 0.01 0.00 50 6 0.01 0.02 0.00 0.11 0.01 0.04 0.01 0.01 0.02 51 1 0.02 -0.01 -0.07 0.12 0.01 0.25 -0.01 0.00 0.01 52 1 -0.05 0.02 0.00 0.01 0.00 0.03 0.01 -0.01 0.02 53 1 -0.07 0.05 0.03 0.07 0.05 -0.05 0.00 0.03 -0.01 54 1 -0.03 0.03 0.02 0.21 0.06 0.02 0.01 0.03 0.02 55 1 -0.09 0.03 0.00 0.15 -0.11 -0.01 -0.01 -0.03 -0.02 56 8 0.01 0.04 -0.05 0.01 -0.02 0.23 0.00 -0.01 0.01 57 8 -0.04 0.05 0.04 0.01 -0.14 -0.13 0.04 0.02 0.04 58 8 0.00 -0.03 -0.01 -0.03 -0.01 0.01 -0.04 -0.07 -0.03 59 1 0.13 0.27 0.11 0.04 0.15 0.01 0.35 0.82 0.19 60 8 -0.01 -0.03 0.01 0.03 0.02 -0.04 0.00 0.01 -0.01 61 1 0.55 0.19 0.32 -0.06 -0.02 -0.08 0.08 0.04 0.03 62 6 0.05 -0.02 0.01 -0.14 0.07 -0.08 -0.01 0.01 -0.01 63 8 0.01 0.01 0.04 -0.07 -0.11 -0.12 -0.01 -0.01 -0.01 64 8 -0.01 -0.09 0.01 -0.01 0.29 -0.03 0.00 0.02 0.00 65 6 0.01 0.02 0.01 -0.06 -0.16 -0.07 -0.01 -0.02 -0.01 66 1 0.02 0.00 0.00 -0.07 -0.13 -0.06 -0.01 -0.02 -0.01 67 1 0.02 0.04 0.01 -0.06 -0.18 -0.07 -0.01 -0.02 -0.01 68 1 0.02 0.04 0.00 -0.07 -0.18 -0.06 -0.01 -0.02 -0.01 69 6 -0.04 -0.02 -0.02 0.06 -0.06 0.01 0.02 0.00 0.03 70 6 -0.06 0.02 0.03 -0.09 -0.02 0.07 0.03 0.01 -0.03 71 6 0.03 -0.01 0.05 0.02 0.03 0.07 -0.04 0.02 -0.05 72 6 0.09 -0.08 -0.01 0.00 -0.02 -0.03 -0.02 0.05 0.00 73 6 -0.02 -0.05 0.00 0.01 -0.04 -0.10 0.04 0.02 0.05 74 1 -0.02 -0.03 -0.04 0.06 0.01 0.07 0.04 0.00 0.01 75 1 -0.03 -0.05 0.14 0.01 0.03 0.09 0.00 0.05 -0.08 76 1 0.06 -0.11 0.03 -0.02 -0.10 -0.01 0.01 0.13 -0.04 77 1 -0.03 -0.05 0.00 -0.01 -0.02 -0.09 0.03 0.04 0.06 78 1 -0.08 0.05 0.03 -0.15 0.04 0.10 0.07 -0.02 -0.06 79 8 -0.09 0.03 0.04 -0.04 -0.05 -0.07 0.03 0.02 0.02 80 8 -0.02 -0.03 0.05 -0.06 -0.08 0.11 0.02 0.03 -0.04 81 1 -0.02 -0.03 0.05 -0.03 -0.12 0.13 0.03 0.01 -0.03 82 8 0.01 0.04 -0.02 0.03 0.08 -0.02 -0.01 -0.05 0.03 83 1 0.02 0.07 -0.02 0.05 0.15 -0.03 -0.04 -0.06 0.02 84 8 0.05 -0.02 -0.14 0.03 0.05 -0.06 -0.02 -0.01 0.05 85 1 0.12 0.03 -0.24 0.01 -0.02 -0.04 -0.05 -0.04 0.09 86 6 0.02 0.03 -0.01 0.07 -0.02 0.03 -0.02 -0.03 0.01 87 8 0.03 0.00 -0.02 0.01 0.04 -0.01 -0.03 -0.02 0.00 88 8 0.01 0.05 0.06 -0.02 0.08 0.04 -0.02 -0.04 -0.06 89 1 0.01 0.02 -0.03 0.00 0.05 0.01 0.00 -0.05 0.01 70 71 72 A A A Frequencies -- 460.2822 461.2757 472.4980 Red. masses -- 3.0944 2.5070 4.2767 Frc consts -- 0.3863 0.3143 0.5625 IR Inten -- 44.8908 58.7511 8.0478 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.02 0.00 0.00 -0.06 -0.12 -0.07 2 6 -0.03 0.02 0.02 0.02 0.04 0.05 -0.03 -0.01 0.01 3 6 0.03 0.03 -0.02 0.03 0.04 0.05 -0.02 -0.04 -0.07 4 6 0.03 0.02 -0.07 0.01 -0.01 -0.06 0.02 0.09 -0.03 5 6 0.08 0.03 -0.04 0.04 -0.03 -0.06 0.03 0.16 0.05 6 1 0.13 0.02 0.00 0.12 0.02 0.07 0.03 -0.04 -0.06 7 1 0.01 0.01 -0.09 -0.02 -0.03 -0.06 0.07 0.10 -0.10 8 1 0.07 0.05 -0.05 0.04 -0.03 -0.07 0.04 0.22 0.05 9 1 -0.05 0.02 0.03 0.02 0.07 0.02 0.02 -0.08 0.07 10 8 0.02 -0.01 0.02 0.03 -0.09 0.04 -0.02 0.09 0.02 11 8 -0.07 0.04 0.05 -0.01 0.14 -0.01 -0.04 0.06 0.06 12 8 0.01 0.01 0.03 0.06 0.06 0.04 -0.12 -0.08 -0.01 13 1 0.01 0.01 0.01 0.07 -0.06 -0.04 -0.08 -0.11 0.10 14 8 -0.05 -0.03 -0.02 -0.08 -0.05 -0.02 0.07 0.04 0.00 15 1 -0.05 0.03 0.05 -0.10 0.05 0.06 0.11 -0.05 -0.01 16 6 0.02 -0.04 0.01 -0.04 0.03 0.00 0.03 -0.14 -0.01 17 8 0.01 -0.04 0.07 -0.01 0.04 -0.05 0.04 -0.11 0.19 18 8 0.02 0.00 -0.02 -0.01 -0.02 0.06 0.07 0.04 -0.11 19 6 -0.01 0.03 -0.01 0.01 0.00 0.00 -0.02 0.06 -0.02 20 1 0.02 -0.01 -0.09 0.00 0.03 0.06 0.05 -0.05 -0.24 21 1 -0.05 0.09 0.01 0.03 -0.06 -0.01 -0.12 0.25 0.03 22 1 -0.02 0.06 -0.03 0.01 -0.01 0.01 -0.05 0.13 -0.07 23 6 -0.07 0.00 0.03 -0.01 -0.01 -0.03 0.00 0.00 -0.06 24 6 -0.04 -0.08 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 25 6 -0.02 -0.05 -0.02 -0.02 -0.02 0.00 0.00 -0.02 -0.01 26 6 -0.03 0.00 0.00 -0.01 -0.06 -0.01 0.02 -0.03 0.00 27 6 -0.09 0.01 0.04 -0.01 -0.02 -0.02 0.01 -0.01 0.01 28 1 -0.09 -0.05 0.04 -0.03 0.01 -0.02 0.01 0.02 -0.06 29 1 0.00 -0.06 -0.06 -0.06 -0.01 -0.02 -0.01 -0.02 -0.03 30 1 -0.01 0.06 -0.02 -0.04 -0.03 -0.05 0.02 0.00 -0.02 31 1 -0.08 0.04 0.05 0.01 -0.07 -0.03 0.08 -0.04 0.03 32 1 -0.05 -0.11 -0.02 0.00 0.01 0.01 0.03 0.02 0.01 33 8 -0.05 -0.06 0.07 0.04 -0.02 -0.02 0.05 -0.02 -0.07 34 8 0.01 -0.02 -0.02 0.00 0.03 0.01 0.01 0.04 0.02 35 8 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 0.01 36 1 0.02 0.00 -0.05 0.01 -0.04 -0.04 -0.01 -0.10 -0.02 37 8 -0.01 -0.01 -0.01 -0.08 -0.08 0.00 -0.02 -0.05 0.01 38 1 0.30 0.02 -0.08 0.80 0.01 -0.20 0.52 0.01 -0.12 39 6 0.05 0.06 -0.07 -0.01 0.00 0.01 -0.03 -0.01 0.01 40 8 0.05 -0.03 -0.07 0.00 0.02 0.02 0.00 0.02 0.03 41 8 0.06 0.16 0.05 0.00 -0.01 0.00 -0.01 -0.05 0.00 42 6 0.01 -0.05 -0.05 0.00 0.03 0.02 0.00 0.04 0.03 43 1 -0.01 -0.08 -0.06 -0.01 0.02 0.02 -0.01 0.04 0.03 44 1 0.00 -0.05 -0.04 -0.01 0.03 0.02 -0.01 0.03 0.02 45 1 0.00 -0.02 -0.03 0.00 0.03 0.02 0.00 0.04 0.03 46 6 0.01 0.01 0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.03 47 6 -0.01 0.03 0.00 0.01 -0.02 0.00 0.01 -0.03 -0.01 48 6 0.00 0.02 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.01 49 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 0.01 50 6 0.02 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 51 1 0.02 0.01 0.05 -0.01 -0.01 -0.03 -0.02 -0.01 -0.04 52 1 0.02 0.03 0.02 -0.02 -0.02 -0.01 -0.05 -0.02 -0.02 53 1 -0.02 0.01 0.01 0.01 0.01 -0.01 -0.01 0.04 0.00 54 1 0.06 0.01 0.00 -0.03 0.00 0.00 -0.04 0.01 0.02 55 1 -0.04 0.00 -0.01 0.02 0.00 0.00 0.02 -0.01 0.00 56 8 0.04 0.05 0.05 -0.03 -0.03 -0.02 -0.03 -0.04 -0.04 57 8 -0.02 -0.02 0.01 0.01 0.01 0.00 0.02 0.02 0.00 58 8 -0.02 -0.05 -0.04 0.01 0.02 0.02 0.01 0.02 0.02 59 1 0.18 0.39 0.09 -0.07 -0.15 -0.03 -0.04 -0.11 0.00 60 8 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 61 1 0.53 0.22 0.26 -0.25 -0.11 -0.11 -0.28 -0.13 -0.10 62 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 63 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 64 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 65 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 66 1 -0.01 -0.03 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 67 1 -0.01 -0.04 -0.02 0.01 0.02 0.01 0.01 0.02 0.00 68 1 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 69 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 70 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 71 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 72 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 73 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.01 74 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 75 1 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 76 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.01 0.03 -0.01 77 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.01 78 1 0.00 0.01 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 0.01 0.01 80 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 82 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 83 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 84 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 0.03 -0.02 -0.01 -0.02 0.01 -0.01 -0.04 0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 88 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 89 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 73 74 75 A A A Frequencies -- 487.5221 489.9205 498.5595 Red. masses -- 4.8748 4.8781 7.0083 Frc consts -- 0.6826 0.6898 1.0264 IR Inten -- 22.4372 12.2169 10.8846 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.05 0.05 0.03 0.03 0.00 0.02 0.00 2 6 -0.09 0.04 0.02 -0.05 0.02 0.01 0.02 0.02 -0.02 3 6 -0.02 0.09 0.00 -0.01 0.05 0.00 -0.01 0.01 -0.01 4 6 -0.06 -0.03 -0.09 -0.04 -0.02 -0.04 -0.01 -0.01 0.01 5 6 0.06 -0.01 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.01 6 1 0.04 0.08 0.01 0.02 0.05 0.00 -0.04 0.03 -0.01 7 1 -0.17 -0.08 -0.08 -0.09 -0.04 -0.05 -0.01 -0.01 0.00 8 1 0.09 0.01 0.05 0.05 0.01 0.03 -0.01 0.01 0.03 9 1 -0.15 0.10 -0.02 -0.07 0.05 -0.02 0.06 0.02 -0.04 10 8 0.01 -0.04 -0.02 0.00 -0.02 -0.02 -0.01 0.01 -0.03 11 8 -0.11 -0.10 0.12 -0.06 -0.06 0.07 0.02 -0.04 0.06 12 8 0.14 0.03 0.03 0.08 0.02 0.01 0.03 -0.02 0.00 13 1 0.10 0.05 -0.06 0.05 0.03 -0.05 -0.05 0.06 -0.15 14 8 -0.10 -0.07 -0.11 -0.05 -0.04 -0.06 0.00 0.00 -0.01 15 1 -0.12 0.01 -0.08 -0.07 0.00 -0.05 0.00 0.00 -0.03 16 6 0.09 0.01 0.04 0.05 0.01 0.02 0.02 0.00 0.00 17 8 0.00 -0.06 0.06 0.00 -0.03 0.03 0.00 -0.01 0.01 18 8 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 -0.01 -0.01 19 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.02 -0.03 -0.08 0.01 -0.02 -0.04 -0.01 -0.01 -0.01 21 1 -0.03 0.06 0.00 -0.02 0.03 0.00 -0.01 0.02 0.00 22 1 -0.01 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.01 23 6 -0.05 0.04 -0.09 -0.02 0.02 -0.05 0.02 0.04 -0.10 24 6 0.04 -0.01 -0.03 0.01 -0.04 0.01 -0.07 -0.05 0.02 25 6 0.02 -0.02 -0.03 0.01 -0.03 0.00 0.01 -0.06 0.19 26 6 0.00 0.02 0.05 0.00 0.03 0.01 -0.06 0.18 -0.06 27 6 -0.04 0.03 0.05 -0.01 0.03 0.02 0.06 0.15 -0.03 28 1 -0.04 0.02 -0.10 0.01 0.01 -0.07 0.04 0.02 -0.11 29 1 0.03 -0.03 -0.05 0.05 -0.04 -0.02 0.22 -0.11 0.22 30 1 0.06 0.04 0.09 0.03 0.04 0.03 -0.14 0.22 -0.15 31 1 0.09 0.01 0.10 0.06 0.03 0.06 0.17 0.16 0.04 32 1 0.06 0.00 -0.01 0.04 -0.02 0.03 -0.23 0.10 0.08 33 8 0.04 -0.02 -0.08 0.02 -0.02 -0.05 0.15 -0.14 -0.10 34 8 0.04 0.06 0.04 0.01 -0.01 0.05 -0.05 0.00 -0.10 35 8 -0.04 0.02 -0.01 0.01 0.00 0.01 0.16 -0.03 0.28 36 1 -0.04 -0.07 0.01 0.01 0.06 0.02 0.18 0.19 0.15 37 8 0.06 0.02 0.05 0.00 0.03 0.00 -0.23 0.01 -0.17 38 1 -0.46 -0.03 0.17 -0.30 -0.01 0.08 0.01 -0.10 -0.10 39 6 -0.06 0.01 -0.02 -0.03 0.01 -0.01 -0.05 0.01 -0.01 40 8 0.01 0.00 0.04 0.01 0.00 0.02 0.01 0.00 0.03 41 8 0.01 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.06 -0.01 42 6 0.00 0.03 0.02 0.00 0.01 0.01 0.00 0.02 0.01 43 1 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 44 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 45 1 -0.01 0.05 0.02 0.00 0.03 0.01 -0.01 0.04 0.01 46 6 0.04 -0.01 0.00 0.01 0.00 -0.08 -0.07 0.00 0.07 47 6 0.00 -0.06 -0.03 -0.01 0.02 0.03 0.00 0.05 -0.01 48 6 -0.01 -0.04 -0.03 -0.04 0.03 0.05 0.01 0.05 -0.03 49 6 -0.01 0.00 0.04 0.01 0.07 -0.03 -0.04 -0.03 0.00 50 6 0.04 0.01 0.06 -0.03 0.06 -0.04 -0.05 -0.04 -0.03 51 1 0.03 -0.01 -0.01 0.00 -0.04 -0.08 -0.07 0.05 0.06 52 1 -0.02 -0.05 -0.07 -0.11 0.03 0.06 0.06 0.06 0.01 53 1 -0.04 0.06 0.02 0.02 0.06 -0.04 -0.04 -0.08 0.03 54 1 0.02 0.00 0.06 -0.11 0.07 -0.01 0.04 -0.06 -0.05 55 1 0.00 -0.07 -0.03 0.02 0.07 0.05 -0.02 0.03 -0.03 56 8 0.02 -0.05 -0.01 -0.10 -0.02 -0.05 0.04 0.06 0.03 57 8 0.00 0.05 0.01 0.01 -0.01 0.00 0.01 -0.03 -0.01 58 8 0.05 0.01 -0.01 -0.06 0.02 0.07 0.03 -0.03 -0.04 59 1 0.03 -0.04 0.02 -0.09 -0.04 0.01 0.05 0.03 0.03 60 8 -0.03 0.00 0.04 0.06 -0.04 -0.04 -0.02 -0.01 0.02 61 1 -0.33 -0.11 -0.13 0.25 0.00 0.17 0.05 0.03 0.05 62 6 -0.01 0.02 -0.03 0.05 -0.01 -0.01 -0.03 -0.01 0.05 63 8 -0.03 -0.01 -0.02 0.00 0.01 0.04 0.04 0.00 0.00 64 8 -0.01 0.06 0.00 -0.01 -0.07 0.01 0.03 -0.03 -0.02 65 6 0.00 -0.01 -0.01 0.01 0.03 0.01 0.00 0.00 0.01 66 1 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.02 0.01 67 1 0.00 0.00 0.00 0.02 0.05 0.01 -0.02 -0.03 0.00 68 1 0.00 -0.03 -0.01 0.02 0.04 0.00 -0.02 0.02 0.01 69 6 -0.06 0.04 -0.03 0.11 -0.07 0.06 0.00 0.00 0.01 70 6 0.03 0.04 -0.02 -0.07 -0.08 0.03 0.01 0.02 -0.01 71 6 0.02 -0.05 0.03 -0.05 0.10 -0.07 0.01 -0.01 0.01 72 6 0.02 -0.06 0.07 -0.02 0.14 -0.13 -0.01 -0.02 0.01 73 6 -0.03 -0.03 0.03 0.07 0.08 -0.04 -0.01 -0.03 0.01 74 1 -0.04 -0.01 -0.08 0.09 0.02 0.14 0.02 0.01 0.00 75 1 -0.04 -0.10 0.10 0.05 0.20 -0.19 -0.01 -0.02 0.02 76 1 -0.01 -0.08 0.11 0.06 0.22 -0.22 -0.02 -0.03 0.03 77 1 -0.04 -0.09 -0.03 0.09 0.20 0.07 -0.01 -0.04 0.00 78 1 0.05 0.04 -0.04 -0.09 -0.09 0.05 0.01 0.02 -0.01 79 8 -0.02 0.06 0.06 0.05 -0.10 -0.10 0.00 0.02 0.01 80 8 0.04 0.03 -0.06 -0.08 -0.06 0.12 0.01 0.02 -0.02 81 1 0.08 0.03 -0.08 -0.15 -0.06 0.15 0.09 -0.05 0.00 82 8 -0.01 -0.01 -0.04 0.02 0.00 0.08 0.00 0.00 -0.01 83 1 0.05 -0.04 0.00 -0.11 0.04 0.01 0.01 0.02 -0.02 84 8 -0.01 0.01 -0.02 0.02 -0.03 0.03 -0.01 0.00 0.00 85 1 0.00 -0.06 -0.06 -0.04 -0.02 0.13 0.02 0.07 -0.02 86 6 -0.05 0.03 -0.02 0.10 -0.07 0.04 0.00 -0.01 0.00 87 8 0.00 -0.02 0.01 -0.01 0.02 -0.03 -0.01 0.00 0.00 88 8 0.01 -0.03 0.01 -0.01 0.05 -0.02 -0.01 0.00 -0.01 89 1 -0.02 0.01 0.01 0.03 -0.02 -0.03 0.00 -0.01 0.00 76 77 78 A A A Frequencies -- 507.7096 518.5828 519.6273 Red. masses -- 2.7979 2.0261 3.8729 Frc consts -- 0.4249 0.3210 0.6161 IR Inten -- 54.8671 38.0224 22.8232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.01 0.00 -0.01 0.02 0.00 -0.02 -0.02 0.02 0.05 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.02 0.03 4 6 0.01 0.00 0.01 0.02 0.00 0.02 -0.07 0.00 -0.05 5 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.06 0.03 6 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 7 1 0.01 0.00 0.02 0.04 0.01 0.04 -0.11 -0.02 -0.10 8 1 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 0.03 0.11 0.10 9 1 0.01 0.00 -0.01 0.04 -0.01 -0.02 -0.01 0.02 0.04 10 8 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.02 0.03 11 8 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 0.04 0.01 12 8 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.07 0.02 0.02 13 1 -0.01 0.01 0.01 -0.03 0.02 0.00 0.02 0.03 -0.11 14 8 0.01 0.00 0.01 0.02 0.01 0.03 -0.04 -0.03 -0.09 15 1 0.01 0.00 0.01 0.02 0.01 0.03 -0.05 -0.03 -0.10 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.03 0.01 17 8 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.05 0.06 18 8 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.02 -0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 -0.01 0.00 0.01 -0.01 0.01 0.03 0.03 -0.03 -0.08 21 1 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.03 0.06 0.00 22 1 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.03 23 6 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.10 -0.02 0.04 24 6 -0.01 -0.03 0.01 -0.03 -0.05 0.00 -0.02 0.09 0.02 25 6 0.00 -0.02 0.00 -0.01 -0.03 0.01 -0.10 0.07 0.01 26 6 0.00 0.01 -0.01 -0.02 0.02 0.00 -0.07 -0.03 -0.01 27 6 0.00 0.01 0.00 -0.01 0.02 0.02 0.05 -0.05 -0.02 28 1 0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.10 0.03 0.05 29 1 0.03 -0.03 -0.02 0.03 -0.04 -0.02 -0.20 0.09 0.06 30 1 0.01 0.02 -0.01 -0.02 0.05 -0.02 -0.17 -0.10 -0.04 31 1 -0.01 0.02 0.01 0.00 0.03 0.02 0.07 -0.07 -0.01 32 1 0.00 -0.03 0.02 -0.02 -0.03 0.01 0.02 0.10 0.03 33 8 -0.02 -0.01 -0.01 -0.02 -0.03 -0.03 0.08 0.04 0.03 34 8 -0.01 -0.02 0.02 -0.01 0.01 0.03 -0.04 -0.05 0.00 35 8 0.01 0.00 0.01 0.02 0.00 0.02 0.03 -0.03 -0.06 36 1 0.01 0.05 0.01 0.02 0.06 0.00 0.02 0.16 -0.09 37 8 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.02 0.04 -0.01 38 1 -0.04 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.07 -0.04 39 6 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.04 -0.04 0.06 40 8 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.05 0.01 0.01 41 8 0.01 0.02 0.00 0.01 0.02 0.01 -0.04 -0.05 -0.03 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 43 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.02 44 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.02 0.02 45 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 46 6 0.01 0.01 -0.04 0.03 0.00 -0.03 -0.07 0.00 0.02 47 6 0.04 -0.02 0.00 0.04 -0.06 0.00 0.04 0.04 0.03 48 6 -0.03 0.01 0.08 -0.01 -0.03 0.04 0.09 0.00 0.07 49 6 0.04 0.08 -0.03 0.03 0.06 -0.01 0.09 -0.06 -0.05 50 6 -0.01 0.07 -0.03 0.01 0.06 0.01 -0.04 -0.04 -0.06 51 1 0.01 -0.02 -0.02 0.01 -0.03 -0.03 -0.04 0.03 0.03 52 1 -0.14 0.01 0.09 -0.11 -0.03 0.02 0.15 0.01 0.10 53 1 0.07 0.08 -0.06 0.05 0.09 -0.04 0.19 -0.16 -0.06 54 1 -0.05 0.09 -0.02 -0.01 0.08 0.02 -0.05 -0.02 -0.05 55 1 0.13 0.02 0.02 0.08 -0.04 0.02 0.07 0.08 0.05 56 8 -0.08 -0.06 -0.01 -0.01 -0.07 -0.02 -0.03 0.02 0.02 57 8 0.04 -0.03 -0.07 0.03 0.02 -0.01 0.00 -0.08 -0.03 58 8 -0.07 0.04 0.11 -0.04 0.02 0.06 -0.08 0.00 0.02 59 1 -0.10 -0.03 0.02 -0.03 0.05 0.01 -0.04 0.11 -0.12 60 8 0.07 -0.03 -0.06 0.04 -0.02 -0.04 0.05 0.04 -0.09 61 1 0.25 0.00 0.15 0.11 -0.02 0.08 0.34 0.19 -0.01 62 6 0.02 0.00 -0.02 0.01 0.01 -0.03 -0.02 -0.01 0.04 63 8 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.03 0.01 0.00 64 8 -0.01 0.00 0.00 -0.02 0.03 0.00 0.02 -0.03 -0.01 65 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 66 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.01 67 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 68 1 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.03 0.01 69 6 0.04 0.00 0.04 -0.03 0.03 -0.04 -0.03 0.01 -0.03 70 6 0.01 0.07 -0.02 0.00 0.00 -0.01 0.01 0.01 0.00 71 6 0.00 -0.03 0.03 0.00 -0.01 0.01 0.01 -0.01 0.03 72 6 -0.01 -0.06 0.06 0.01 -0.01 0.03 -0.02 -0.04 0.02 73 6 0.00 -0.06 0.00 0.02 0.00 0.01 -0.02 -0.04 -0.02 74 1 0.08 0.04 0.05 -0.01 -0.01 -0.09 -0.02 -0.01 -0.05 75 1 -0.05 -0.06 0.10 -0.02 -0.01 0.04 0.00 -0.03 0.05 76 1 -0.04 -0.08 0.09 0.00 0.00 0.04 -0.05 -0.09 0.04 77 1 -0.05 -0.12 -0.07 0.02 -0.02 -0.01 -0.01 -0.07 -0.04 78 1 0.06 0.09 -0.06 -0.03 -0.02 0.02 -0.01 0.01 0.02 79 8 0.00 0.08 0.07 -0.03 0.02 -0.01 -0.02 0.01 0.00 80 8 0.01 0.07 -0.05 0.06 -0.07 -0.01 0.04 -0.02 -0.02 81 1 0.58 -0.49 0.10 -0.59 0.62 -0.22 -0.24 0.29 -0.13 82 8 0.00 -0.01 -0.05 -0.01 -0.01 0.01 0.00 0.02 -0.01 83 1 -0.02 0.09 -0.10 0.10 -0.12 0.11 0.08 -0.02 0.03 84 8 0.00 0.04 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 85 1 0.01 0.03 -0.01 -0.03 -0.08 0.01 0.03 0.12 -0.01 86 6 0.00 -0.05 0.03 -0.04 0.04 -0.03 -0.03 0.02 -0.02 87 8 -0.04 -0.02 0.01 0.02 0.00 0.02 0.01 0.01 0.02 88 8 -0.03 -0.03 -0.06 0.01 -0.01 0.02 -0.01 0.00 0.02 89 1 -0.01 -0.04 -0.01 -0.02 0.03 0.03 -0.01 0.03 0.04 79 80 81 A A A Frequencies -- 535.0927 550.4893 558.5432 Red. masses -- 3.1795 5.6302 4.9336 Frc consts -- 0.5364 1.0053 0.9068 IR Inten -- 8.3309 20.1992 15.1308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.04 0.00 0.00 0.01 -0.02 0.00 2 6 -0.03 -0.01 0.01 -0.02 0.00 -0.07 -0.05 -0.01 0.00 3 6 -0.01 0.01 0.01 0.04 -0.01 -0.08 -0.01 0.01 0.00 4 6 -0.01 0.01 -0.01 0.11 0.01 0.04 0.00 0.02 -0.01 5 6 0.01 0.01 0.00 0.06 -0.09 -0.06 0.03 -0.01 -0.02 6 1 0.01 -0.01 0.01 0.02 0.04 -0.08 0.02 0.00 0.00 7 1 -0.03 0.00 -0.02 0.14 0.03 0.14 -0.02 0.01 0.00 8 1 0.01 0.00 0.00 0.00 -0.17 -0.18 0.02 -0.03 -0.03 9 1 -0.06 0.00 0.02 0.01 -0.01 -0.09 -0.10 0.00 0.02 10 8 0.01 -0.01 0.02 0.01 0.03 -0.07 0.02 -0.01 0.02 11 8 -0.02 -0.03 -0.04 -0.06 -0.01 0.11 -0.04 -0.06 -0.05 12 8 0.01 0.01 0.00 -0.09 -0.05 -0.01 -0.01 0.01 -0.01 13 1 0.06 -0.07 0.06 -0.09 0.05 0.07 0.10 -0.15 0.13 14 8 -0.01 -0.01 -0.01 0.06 0.04 0.12 0.00 0.00 0.01 15 1 -0.01 0.00 -0.01 0.05 0.07 0.16 0.00 0.00 0.02 16 6 0.00 -0.01 0.00 -0.02 0.04 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.05 -0.06 0.00 0.01 -0.01 18 8 0.00 0.01 0.00 -0.02 -0.03 0.06 0.00 0.00 0.01 19 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 -0.03 0.04 0.08 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.03 -0.06 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 0.00 0.00 23 6 -0.02 0.00 0.01 -0.09 0.07 -0.12 -0.06 0.01 -0.03 24 6 0.05 0.01 0.00 0.02 0.02 0.00 0.04 0.01 -0.02 25 6 0.10 0.01 -0.01 -0.10 0.00 -0.03 0.18 0.02 -0.02 26 6 0.10 -0.01 -0.01 -0.10 0.03 0.09 0.17 0.02 0.01 27 6 -0.01 -0.01 -0.03 -0.08 0.06 0.08 -0.01 0.02 -0.04 28 1 -0.05 0.00 0.02 -0.10 -0.02 -0.13 -0.10 -0.01 -0.01 29 1 0.12 0.01 0.00 -0.15 0.02 -0.07 0.25 0.00 0.00 30 1 0.16 -0.01 0.05 -0.09 0.11 0.05 0.28 0.04 0.09 31 1 -0.04 0.02 -0.04 0.04 -0.04 0.10 -0.04 0.06 -0.05 32 1 0.02 -0.01 -0.02 0.09 0.02 0.02 0.01 -0.02 -0.05 33 8 -0.02 0.03 0.03 0.12 -0.04 -0.05 -0.01 0.01 0.02 34 8 0.01 0.00 -0.03 0.04 0.05 0.07 -0.01 0.06 -0.03 35 8 -0.04 0.01 0.01 -0.01 0.00 -0.09 -0.05 0.02 0.02 36 1 -0.04 -0.15 0.09 -0.02 0.10 -0.10 -0.07 -0.17 0.18 37 8 -0.01 -0.03 0.03 0.08 -0.04 0.05 -0.02 -0.08 0.06 38 1 -0.03 -0.03 0.03 0.19 -0.05 0.05 0.05 -0.10 0.07 39 6 0.00 0.00 0.00 -0.11 0.04 -0.06 -0.04 0.02 -0.03 40 8 0.00 0.00 0.00 0.03 -0.02 0.05 0.02 0.00 0.01 41 8 0.00 0.01 0.00 0.03 -0.05 0.02 0.01 0.00 0.02 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.01 0.00 -0.01 44 1 0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 45 1 0.00 0.00 0.00 -0.01 0.06 0.01 0.00 0.02 0.01 46 6 -0.06 0.01 0.02 -0.02 0.00 -0.03 -0.17 0.02 0.05 47 6 -0.01 0.08 -0.03 0.00 0.09 0.01 0.07 0.04 -0.03 48 6 -0.03 0.07 -0.02 0.14 0.02 0.02 0.04 0.06 0.04 49 6 -0.06 0.01 0.00 0.10 -0.08 0.03 0.03 0.03 -0.01 50 6 -0.04 -0.01 -0.02 -0.01 -0.04 0.00 -0.10 0.02 -0.02 51 1 -0.03 0.04 0.03 0.01 -0.02 0.00 -0.19 0.15 0.00 52 1 -0.01 0.08 0.03 0.29 0.03 0.05 0.00 0.07 0.09 53 1 -0.08 -0.01 0.03 0.19 -0.14 0.00 0.10 -0.04 -0.02 54 1 -0.02 -0.03 -0.03 -0.09 -0.07 0.02 -0.11 0.01 -0.02 55 1 -0.01 0.06 -0.04 -0.03 0.12 0.02 0.09 0.07 -0.01 56 8 -0.06 0.05 0.01 -0.12 0.05 0.02 -0.07 -0.02 -0.04 57 8 0.02 -0.03 -0.04 -0.03 -0.10 -0.02 0.07 -0.10 -0.02 58 8 0.03 -0.01 -0.01 -0.02 -0.03 -0.07 -0.03 -0.01 0.02 59 1 0.00 -0.09 0.06 0.03 0.09 -0.15 0.02 0.11 0.02 60 8 -0.01 -0.02 0.04 -0.02 0.04 -0.01 0.03 0.00 -0.03 61 1 -0.09 -0.06 0.02 0.01 0.10 -0.13 0.08 0.00 0.05 62 6 -0.01 -0.01 0.04 0.02 -0.02 0.01 -0.09 -0.02 0.11 63 8 0.03 0.00 0.01 0.02 0.01 0.03 0.06 0.00 -0.01 64 8 0.02 -0.05 -0.01 0.00 -0.05 0.01 0.04 -0.06 -0.04 65 6 0.00 0.01 0.00 0.01 0.02 0.01 0.00 0.01 0.01 66 1 -0.01 0.01 0.00 0.00 0.01 0.00 -0.02 0.04 0.02 67 1 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.03 -0.06 0.00 68 1 -0.01 0.03 0.01 0.00 0.04 0.00 -0.03 0.04 0.02 69 6 0.11 -0.03 0.09 0.01 -0.02 0.02 -0.08 0.04 -0.12 70 6 -0.02 0.06 -0.04 0.01 0.02 0.00 0.01 -0.04 0.03 71 6 -0.01 0.01 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 72 6 -0.02 -0.05 0.03 -0.04 -0.04 -0.01 0.02 0.03 -0.01 73 6 0.00 -0.08 0.01 -0.04 -0.05 -0.03 0.06 0.02 0.01 74 1 0.18 0.14 0.16 0.01 0.02 0.05 -0.08 -0.18 -0.29 75 1 -0.04 0.03 0.10 0.02 0.01 0.01 0.01 -0.02 -0.05 76 1 -0.04 -0.05 0.06 -0.06 -0.09 -0.01 0.02 0.05 -0.01 77 1 -0.04 -0.11 -0.03 -0.03 -0.05 -0.02 0.10 0.02 0.03 78 1 -0.03 0.06 -0.02 0.00 0.03 0.01 0.01 -0.05 0.03 79 8 -0.04 0.07 0.00 -0.01 0.00 0.00 0.02 -0.02 0.01 80 8 0.10 -0.04 -0.04 0.01 0.01 -0.02 -0.04 -0.01 0.02 81 1 -0.44 0.52 -0.21 -0.02 0.06 -0.04 0.09 -0.14 0.06 82 8 0.01 0.02 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 83 1 0.12 -0.04 0.07 0.03 0.04 -0.01 -0.03 0.00 -0.02 84 8 -0.01 0.03 0.02 0.00 0.01 0.02 0.00 -0.01 0.00 85 1 0.01 0.09 0.01 0.03 0.17 0.02 0.02 0.05 -0.01 86 6 0.10 -0.10 0.08 0.04 -0.03 0.02 -0.16 0.12 -0.10 87 8 -0.06 -0.01 -0.02 -0.01 0.01 -0.01 0.07 0.02 0.06 88 8 -0.03 0.02 -0.08 -0.01 0.02 0.00 0.01 -0.04 0.09 89 1 0.01 -0.08 -0.07 0.01 -0.01 0.00 -0.06 0.12 0.12 82 83 84 A A A Frequencies -- 571.5516 594.7725 601.5089 Red. masses -- 5.8941 6.6671 5.8611 Frc consts -- 1.1344 1.3896 1.2494 IR Inten -- 20.1007 9.9524 2.3895 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.11 -0.19 -0.19 0.05 0.06 0.05 2 6 -0.05 -0.01 -0.02 -0.06 -0.01 -0.02 -0.10 0.01 -0.02 3 6 -0.01 0.01 -0.04 -0.19 0.08 -0.04 0.03 0.02 -0.09 4 6 0.03 0.03 0.00 -0.19 0.16 -0.01 0.10 0.03 -0.01 5 6 0.06 -0.04 -0.04 0.16 0.05 -0.02 0.06 -0.10 -0.09 6 1 0.01 0.02 -0.04 -0.22 0.07 -0.05 0.07 0.03 -0.08 7 1 0.01 0.02 0.04 -0.38 0.08 -0.04 0.08 0.03 0.09 8 1 0.03 -0.08 -0.08 0.25 -0.07 0.22 -0.02 -0.18 -0.26 9 1 -0.07 -0.01 -0.02 -0.07 -0.06 0.06 -0.06 0.01 -0.05 10 8 0.02 0.00 -0.02 0.21 -0.02 0.05 -0.05 -0.01 -0.07 11 8 -0.07 -0.02 0.03 -0.05 -0.07 0.06 -0.13 0.09 0.14 12 8 -0.03 -0.02 0.00 0.02 -0.07 -0.01 -0.04 -0.04 -0.01 13 1 -0.01 -0.03 0.05 0.02 -0.13 -0.07 0.00 -0.01 0.12 14 8 0.02 0.01 0.05 0.05 -0.01 0.01 0.03 0.01 0.09 15 1 0.02 0.03 0.06 0.05 -0.09 -0.15 0.02 0.08 0.17 16 6 -0.01 0.01 -0.01 -0.12 -0.03 -0.14 0.05 0.04 0.04 17 8 -0.01 0.02 -0.02 -0.07 0.13 -0.08 0.00 -0.02 0.00 18 8 0.00 -0.02 0.03 0.08 -0.13 0.15 -0.02 0.00 -0.01 19 6 -0.01 0.01 0.01 -0.08 0.13 0.09 0.01 -0.02 -0.01 20 1 -0.01 0.02 0.03 -0.08 0.16 0.14 0.01 -0.02 0.00 21 1 0.01 -0.02 0.00 -0.03 0.03 0.06 0.01 -0.02 -0.01 22 1 0.00 0.00 0.02 -0.07 0.11 0.10 0.01 -0.02 0.00 23 6 -0.02 0.05 -0.04 0.07 -0.01 0.04 0.09 -0.04 0.04 24 6 0.04 0.07 -0.01 -0.01 0.01 -0.01 0.05 0.03 0.03 25 6 -0.01 0.06 -0.01 0.00 0.02 0.01 -0.03 -0.05 0.00 26 6 -0.02 0.02 0.06 -0.01 0.02 0.00 -0.01 -0.11 -0.10 27 6 -0.04 0.03 0.01 0.02 -0.01 0.05 -0.02 -0.09 0.02 28 1 -0.06 0.03 -0.02 0.09 0.04 0.04 0.08 0.10 0.06 29 1 -0.06 0.07 0.02 0.02 0.01 0.03 -0.14 -0.02 0.01 30 1 -0.01 0.05 0.05 -0.02 0.02 -0.01 -0.03 -0.14 -0.10 31 1 0.02 -0.02 0.02 0.09 0.02 0.08 0.08 -0.03 0.10 32 1 0.06 0.07 0.00 -0.01 0.02 -0.01 0.04 0.06 0.05 33 8 0.13 0.00 0.03 0.02 0.00 -0.01 0.01 0.05 0.00 34 8 0.00 -0.04 -0.04 -0.03 -0.04 -0.01 0.03 -0.07 -0.04 35 8 -0.02 0.00 -0.06 0.00 -0.01 0.01 0.02 0.00 0.03 36 1 -0.03 -0.01 -0.01 0.00 0.01 0.01 0.04 -0.03 -0.06 37 8 0.04 -0.05 0.05 0.01 0.03 -0.01 -0.01 0.09 -0.06 38 1 0.14 -0.06 0.05 -0.09 0.01 0.02 -0.17 0.18 -0.13 39 6 -0.05 0.01 -0.01 0.06 -0.02 0.05 0.11 -0.06 0.09 40 8 -0.01 -0.01 0.03 -0.02 0.00 -0.01 -0.05 0.02 -0.01 41 8 0.01 -0.04 -0.01 -0.02 0.00 -0.02 -0.05 0.00 -0.03 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 43 1 0.00 0.03 0.00 0.01 0.00 0.00 0.03 0.01 0.02 44 1 0.00 -0.03 -0.03 0.01 0.01 0.01 0.02 0.04 0.03 45 1 0.00 0.00 -0.01 0.01 -0.04 -0.01 0.01 -0.05 -0.01 46 6 -0.08 -0.05 0.11 0.04 0.00 -0.02 0.02 0.00 -0.01 47 6 -0.03 -0.08 0.04 0.00 0.00 0.00 0.00 0.05 -0.02 48 6 -0.15 -0.08 0.01 0.00 0.02 -0.01 -0.09 0.07 -0.04 49 6 -0.14 -0.09 -0.16 0.00 0.03 0.02 -0.11 0.02 -0.01 50 6 -0.05 -0.09 -0.06 0.01 0.02 0.00 0.00 -0.02 -0.06 51 1 -0.11 0.13 0.04 0.04 -0.07 0.00 0.09 -0.03 0.04 52 1 -0.22 -0.09 -0.01 -0.01 0.02 -0.01 -0.10 0.09 0.00 53 1 -0.21 -0.11 -0.08 0.00 0.05 0.02 -0.18 0.02 0.04 54 1 0.06 0.05 -0.06 0.02 0.00 0.00 0.02 -0.02 -0.07 55 1 0.04 -0.08 0.04 0.00 -0.01 -0.01 0.02 0.02 -0.04 56 8 0.24 0.00 -0.02 -0.02 0.00 0.02 -0.04 0.04 0.05 57 8 -0.01 0.14 0.02 0.00 -0.01 -0.01 0.04 -0.06 -0.05 58 8 -0.04 0.06 0.13 0.01 -0.01 -0.02 0.04 -0.01 -0.01 59 1 -0.14 -0.17 0.07 0.02 0.02 0.02 0.03 -0.02 0.15 60 8 0.10 0.03 -0.09 -0.02 -0.01 0.02 -0.01 -0.03 0.05 61 1 0.46 0.16 0.13 -0.05 -0.03 0.02 -0.13 -0.10 0.05 62 6 -0.13 -0.01 0.09 0.05 0.00 -0.04 0.02 0.00 -0.01 63 8 0.03 0.01 -0.05 -0.02 0.00 0.01 0.00 0.00 0.01 64 8 0.05 0.05 -0.03 -0.02 0.00 0.01 0.00 0.00 0.01 65 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 66 1 -0.01 0.08 0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 67 1 -0.01 -0.03 0.02 0.01 0.02 0.00 0.00 0.01 0.00 68 1 -0.02 -0.02 0.03 0.01 -0.01 -0.01 0.00 0.01 0.00 69 6 0.03 0.02 0.04 0.00 0.00 -0.01 0.07 0.08 -0.08 70 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 0.03 71 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 0.03 72 6 0.04 0.02 0.02 0.00 0.00 0.00 0.03 0.01 0.02 73 6 0.01 0.05 0.01 0.01 0.00 0.00 0.11 0.02 -0.03 74 1 0.03 0.08 0.08 0.00 -0.01 -0.02 0.10 -0.01 -0.17 75 1 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.06 -0.02 0.06 76 1 0.04 0.05 0.02 0.00 0.00 0.00 0.04 0.05 0.02 77 1 -0.01 0.04 -0.01 0.01 -0.01 0.00 0.17 -0.04 -0.06 78 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.05 0.06 79 8 0.01 0.03 0.00 0.00 0.00 0.00 0.08 0.09 0.00 80 8 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.08 0.05 81 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.01 -0.07 0.03 82 8 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 83 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 84 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.02 85 1 0.03 -0.04 -0.07 -0.02 -0.03 0.01 0.01 -0.02 -0.04 86 6 0.03 -0.02 0.04 -0.01 0.00 -0.01 -0.11 0.04 -0.02 87 8 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.09 88 8 0.01 -0.01 -0.05 0.00 0.00 0.00 -0.02 -0.08 -0.02 89 1 0.01 -0.05 -0.05 -0.01 0.01 0.01 -0.08 0.07 0.09 85 86 87 A A A Frequencies -- 604.1060 617.8636 633.7802 Red. masses -- 6.2790 6.0334 3.8938 Frc consts -- 1.3501 1.3571 0.9215 IR Inten -- 20.6295 21.9333 38.4262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.04 -0.05 -0.01 -0.02 -0.03 2 6 0.06 -0.01 0.01 0.09 0.01 0.01 0.07 0.01 0.00 3 6 0.01 -0.03 0.06 -0.01 -0.02 0.04 0.01 -0.02 0.03 4 6 -0.03 -0.04 0.01 -0.06 -0.02 0.02 -0.02 -0.04 0.02 5 6 -0.05 0.05 0.06 -0.04 0.04 0.06 -0.03 0.03 0.05 6 1 -0.01 -0.02 0.06 -0.07 -0.01 0.03 -0.03 -0.01 0.03 7 1 0.01 -0.03 -0.05 -0.04 -0.02 -0.02 0.02 -0.03 -0.01 8 1 -0.02 0.12 0.12 0.02 0.10 0.18 0.01 0.09 0.13 9 1 0.03 0.00 0.02 0.12 0.00 0.00 0.09 0.00 -0.01 10 8 0.01 0.01 0.04 0.03 0.02 0.01 0.01 0.02 0.00 11 8 0.08 -0.06 -0.11 0.08 0.01 0.02 0.05 0.01 0.02 12 8 0.02 0.03 0.01 0.02 0.01 0.00 0.01 0.01 0.01 13 1 -0.05 0.07 -0.12 -0.02 0.06 -0.08 -0.10 0.17 -0.16 14 8 -0.03 -0.01 -0.06 -0.01 0.00 -0.05 -0.01 0.00 -0.03 15 1 -0.02 -0.03 -0.08 -0.01 -0.05 -0.10 -0.01 -0.03 -0.06 16 6 -0.02 -0.03 0.00 -0.01 -0.01 -0.04 -0.01 -0.01 -0.03 17 8 0.01 0.00 0.01 -0.02 0.03 -0.01 -0.01 0.02 -0.01 18 8 0.00 0.02 -0.01 0.03 -0.04 0.01 0.02 -0.02 0.01 19 6 0.01 -0.01 -0.01 -0.03 0.04 0.03 -0.02 0.02 0.02 20 1 0.01 -0.01 -0.02 -0.02 0.04 0.03 -0.02 0.03 0.02 21 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.01 0.01 0.01 22 1 0.01 -0.01 -0.01 -0.02 0.04 0.03 -0.01 0.02 0.02 23 6 -0.06 0.08 -0.03 -0.06 -0.06 -0.05 -0.03 0.02 -0.02 24 6 0.00 0.04 -0.02 -0.02 -0.08 0.05 0.06 -0.01 0.04 25 6 -0.03 0.10 0.01 -0.03 -0.10 -0.03 -0.09 -0.03 -0.01 26 6 -0.06 0.10 0.13 0.00 -0.06 -0.06 -0.11 -0.03 0.01 27 6 -0.01 0.09 -0.02 0.03 -0.04 0.03 -0.02 0.00 0.04 28 1 -0.11 -0.01 -0.01 0.02 -0.19 -0.11 -0.02 -0.06 -0.04 29 1 -0.02 0.10 0.03 -0.04 -0.10 -0.10 -0.19 -0.01 -0.04 30 1 -0.08 0.14 0.10 0.00 -0.08 -0.05 -0.13 -0.02 -0.02 31 1 -0.07 -0.02 -0.09 0.02 0.00 0.04 -0.01 -0.05 0.03 32 1 0.04 0.03 -0.02 -0.02 -0.09 0.05 0.09 0.00 0.06 33 8 0.11 -0.04 0.04 -0.13 0.02 -0.04 0.02 0.03 0.02 34 8 -0.06 -0.14 -0.04 0.12 0.18 0.10 0.09 -0.09 -0.03 35 8 -0.03 -0.01 -0.07 0.02 0.01 0.01 0.00 0.01 -0.03 36 1 -0.04 0.03 -0.01 0.03 0.03 -0.07 0.02 0.04 -0.12 37 8 0.04 -0.10 0.07 -0.01 0.06 -0.03 0.03 0.03 -0.01 38 1 0.26 -0.18 0.14 -0.19 0.10 -0.06 -0.06 0.04 -0.01 39 6 -0.09 0.05 -0.05 -0.08 0.02 -0.08 -0.06 0.03 -0.04 40 8 0.02 -0.03 0.03 0.05 0.01 0.00 0.01 -0.01 0.02 41 8 0.04 -0.04 0.00 0.02 0.02 0.06 0.02 -0.02 0.01 42 6 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 43 1 -0.01 0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.01 -0.01 44 1 -0.01 -0.06 -0.05 -0.02 0.03 0.02 -0.01 -0.02 -0.02 45 1 0.00 0.01 -0.02 -0.01 0.09 0.05 0.00 0.02 0.00 46 6 0.11 -0.04 -0.06 -0.06 -0.03 0.01 0.00 0.14 0.04 47 6 0.00 0.04 0.01 -0.05 0.02 0.05 -0.02 0.02 -0.09 48 6 -0.07 0.07 -0.04 0.03 -0.07 0.00 -0.07 0.02 -0.02 49 6 -0.09 0.02 -0.01 0.00 -0.13 -0.05 -0.03 0.07 0.04 50 6 0.00 -0.01 -0.05 -0.02 -0.06 0.04 0.11 0.02 -0.08 51 1 0.15 -0.26 0.03 -0.06 0.04 -0.01 0.13 0.46 0.05 52 1 -0.08 0.08 -0.01 0.15 -0.07 -0.01 -0.11 0.02 0.01 53 1 -0.15 0.03 0.05 0.01 -0.16 -0.05 -0.10 0.14 0.05 54 1 0.03 -0.02 -0.06 -0.09 0.00 0.06 0.12 -0.02 -0.08 55 1 0.02 -0.01 -0.01 -0.06 0.06 0.07 -0.04 0.04 -0.08 56 8 -0.03 0.04 0.09 0.01 0.04 -0.02 -0.06 0.00 -0.05 57 8 0.03 -0.05 -0.05 -0.06 -0.02 0.00 0.04 -0.01 -0.02 58 8 0.03 -0.01 -0.03 -0.01 0.01 -0.01 0.02 0.01 0.03 59 1 0.05 0.03 0.13 -0.03 -0.02 -0.10 -0.01 -0.07 0.12 60 8 -0.02 -0.03 0.04 0.04 0.05 -0.04 -0.03 -0.05 0.06 61 1 0.08 0.00 0.13 -0.06 0.05 -0.19 -0.08 -0.09 0.10 62 6 0.13 0.00 -0.13 -0.06 -0.02 0.06 -0.14 0.04 0.16 63 8 -0.06 0.01 0.03 0.03 0.01 -0.01 0.08 -0.03 -0.01 64 8 -0.04 0.02 0.06 0.03 -0.01 -0.01 0.02 -0.05 -0.08 65 6 0.01 0.02 0.00 0.00 0.02 0.01 -0.01 -0.07 -0.02 66 1 0.03 -0.02 -0.01 0.00 0.05 0.02 -0.05 -0.05 -0.02 67 1 0.03 0.09 0.01 0.00 0.00 0.01 -0.05 -0.16 -0.04 68 1 0.03 -0.01 -0.01 -0.01 0.02 0.02 -0.05 0.02 -0.01 69 6 0.08 0.09 -0.08 0.08 0.15 -0.04 0.00 -0.03 0.00 70 6 -0.04 0.00 0.04 -0.04 -0.01 0.05 0.00 0.00 -0.01 71 6 -0.04 -0.01 0.04 -0.03 -0.03 0.05 0.00 0.01 -0.01 72 6 0.03 0.00 0.02 0.03 -0.02 0.00 0.02 0.02 0.01 73 6 0.11 0.02 -0.05 0.04 0.07 -0.09 0.03 -0.02 0.05 74 1 0.10 0.03 -0.15 0.07 0.21 0.01 0.03 -0.08 -0.06 75 1 -0.06 -0.02 0.07 -0.06 -0.06 0.09 0.00 0.01 -0.01 76 1 0.03 0.02 0.02 0.01 -0.08 0.01 0.03 0.07 0.01 77 1 0.17 -0.05 -0.10 0.14 -0.01 -0.12 0.00 0.00 0.05 78 1 -0.05 -0.05 0.07 -0.08 -0.05 0.09 0.01 0.00 -0.02 79 8 0.09 0.10 0.00 0.11 0.13 -0.03 -0.01 -0.02 0.00 80 8 -0.01 -0.09 0.05 -0.01 -0.11 0.06 0.00 0.01 -0.01 81 1 -0.01 -0.07 0.03 -0.02 -0.09 0.05 0.00 0.00 0.00 82 8 -0.01 -0.04 -0.01 -0.02 -0.04 -0.02 0.00 0.00 0.01 83 1 0.03 0.01 -0.02 0.02 0.03 -0.03 0.00 -0.03 0.02 84 8 0.01 0.01 -0.02 0.02 -0.02 -0.04 0.00 0.02 0.00 85 1 0.01 -0.03 -0.03 0.13 0.20 -0.13 -0.12 -0.34 0.08 86 6 -0.11 0.03 -0.01 -0.05 0.01 0.06 -0.02 0.02 -0.03 87 8 -0.02 0.00 0.09 -0.07 -0.02 0.09 0.02 0.00 -0.01 88 8 -0.03 -0.08 -0.03 0.00 -0.06 -0.10 0.00 0.00 0.02 89 1 -0.08 0.06 0.09 -0.05 -0.02 -0.01 -0.01 0.03 0.01 88 89 90 A A A Frequencies -- 634.5233 643.6348 653.7062 Red. masses -- 5.2968 6.7339 4.9655 Frc consts -- 1.2565 1.6436 1.2502 IR Inten -- 32.0960 17.5407 5.7001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.02 -0.24 0.06 0.00 0.03 -0.01 2 6 0.05 0.01 0.01 0.00 0.10 -0.08 0.00 -0.03 0.00 3 6 0.00 -0.02 0.02 -0.01 0.09 -0.14 0.01 -0.02 0.04 4 6 -0.02 -0.02 0.01 0.02 -0.08 0.02 0.00 0.00 0.00 5 6 -0.03 0.01 0.02 0.16 0.02 0.14 -0.03 0.01 -0.01 6 1 -0.03 -0.02 0.01 -0.08 0.20 -0.13 0.02 -0.03 0.04 7 1 0.01 -0.01 0.00 -0.09 -0.14 0.09 0.03 0.02 -0.02 8 1 -0.01 0.03 0.07 0.24 0.29 0.27 -0.04 -0.03 -0.03 9 1 0.08 0.00 -0.01 -0.01 0.08 -0.04 -0.02 -0.03 0.01 10 8 0.01 0.01 -0.01 0.03 0.08 0.01 0.00 -0.01 0.01 11 8 0.03 0.02 0.04 0.01 -0.01 0.02 0.01 -0.01 -0.05 12 8 0.01 0.00 0.00 0.01 -0.05 0.01 0.00 0.02 0.01 13 1 0.00 0.02 -0.01 -0.02 0.03 0.00 -0.07 0.11 -0.11 14 8 0.00 0.00 -0.01 -0.02 0.00 -0.08 0.00 0.00 0.00 15 1 0.00 -0.02 -0.03 -0.01 -0.02 -0.11 0.00 0.00 0.01 16 6 0.02 0.00 -0.03 -0.25 -0.06 0.14 0.02 0.00 -0.02 17 8 -0.02 0.01 0.00 0.11 0.02 -0.07 -0.01 0.00 0.01 18 8 0.03 -0.04 0.00 -0.18 0.25 0.09 0.02 -0.02 -0.01 19 6 -0.03 0.04 0.03 0.12 -0.18 -0.12 -0.01 0.02 0.01 20 1 -0.02 0.03 0.02 0.05 -0.11 0.01 0.00 0.01 -0.01 21 1 -0.02 0.03 0.02 0.13 -0.22 -0.12 -0.02 0.03 0.01 22 1 -0.03 0.04 0.03 0.14 -0.21 -0.10 -0.01 0.02 0.01 23 6 -0.05 -0.05 -0.07 0.02 0.00 0.02 0.04 0.10 0.09 24 6 0.01 -0.01 0.06 0.01 -0.02 0.00 0.01 -0.07 -0.05 25 6 -0.02 -0.03 -0.02 -0.01 -0.03 -0.01 -0.01 -0.07 -0.02 26 6 0.01 -0.08 -0.06 -0.02 0.00 -0.01 -0.06 0.09 0.07 27 6 0.03 -0.05 0.01 -0.01 0.00 0.03 -0.08 0.08 0.01 28 1 -0.03 -0.22 -0.10 0.05 0.03 0.00 0.07 0.37 0.11 29 1 -0.09 -0.02 -0.04 -0.01 -0.04 -0.03 0.09 -0.09 -0.07 30 1 0.00 -0.12 -0.04 -0.01 0.01 -0.01 0.00 0.19 0.06 31 1 0.05 -0.02 0.04 -0.01 0.00 0.04 -0.13 0.03 -0.03 32 1 0.00 -0.02 0.06 0.02 -0.01 0.01 0.07 -0.05 -0.02 33 8 -0.04 0.02 0.02 -0.01 0.00 -0.03 -0.02 -0.02 -0.09 34 8 0.06 0.03 0.02 0.03 0.03 0.02 0.05 0.07 0.06 35 8 0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 0.01 0.02 36 1 0.02 0.01 -0.06 0.01 -0.01 -0.02 0.00 -0.03 0.00 37 8 0.00 0.04 -0.02 0.00 0.02 -0.01 0.01 -0.04 0.02 38 1 -0.15 0.10 -0.06 -0.01 0.02 -0.01 0.11 -0.11 0.08 39 6 -0.11 0.02 -0.09 0.03 0.00 0.02 0.17 -0.02 0.13 40 8 0.05 0.01 0.02 -0.01 0.00 0.00 -0.06 -0.01 -0.03 41 8 0.02 0.00 0.06 -0.01 0.00 -0.01 -0.02 0.00 -0.09 42 6 0.00 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.04 43 1 -0.03 0.00 0.01 0.01 0.00 0.00 0.05 -0.01 -0.01 44 1 -0.02 0.03 0.02 0.01 0.00 0.00 0.03 -0.05 -0.03 45 1 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.01 -0.14 -0.08 46 6 0.01 -0.12 -0.01 -0.01 -0.01 0.00 -0.02 0.02 0.00 47 6 0.05 0.05 0.01 0.00 0.01 0.00 -0.04 0.00 0.03 48 6 -0.08 0.07 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.01 49 6 -0.16 -0.08 -0.09 -0.03 -0.02 -0.02 0.00 -0.04 -0.02 50 6 -0.08 -0.09 -0.05 -0.01 -0.02 0.00 0.02 -0.01 0.05 51 1 0.03 -0.27 0.04 0.00 -0.01 0.00 -0.03 0.10 -0.03 52 1 -0.06 0.08 0.03 0.00 0.00 0.00 0.04 -0.07 -0.04 53 1 -0.18 -0.16 -0.02 -0.04 -0.03 -0.01 -0.03 -0.01 -0.02 54 1 -0.07 0.01 -0.04 -0.02 0.00 0.00 -0.02 0.01 0.06 55 1 0.12 -0.01 -0.02 0.01 0.01 0.00 -0.07 0.03 0.05 56 8 0.03 0.03 0.08 0.00 0.01 0.00 0.01 0.02 -0.04 57 8 0.09 0.02 -0.03 0.01 0.01 0.00 -0.03 0.07 0.05 58 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 59 1 -0.01 -0.04 0.11 -0.01 -0.02 0.01 -0.03 -0.06 -0.05 60 8 0.04 0.01 -0.01 0.01 0.01 0.00 0.01 0.02 -0.01 61 1 -0.01 -0.01 -0.02 -0.03 -0.01 -0.03 -0.04 0.02 -0.08 62 6 0.06 -0.04 -0.07 -0.01 -0.01 0.01 -0.04 0.00 0.05 63 8 -0.04 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 64 8 0.01 0.04 0.06 0.01 0.00 0.00 0.01 -0.01 -0.02 65 6 0.01 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 66 1 0.04 0.07 0.03 0.00 0.01 0.01 -0.01 0.00 0.00 67 1 0.03 0.12 0.04 0.00 0.01 0.00 -0.01 -0.03 -0.01 68 1 0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 69 6 0.00 -0.18 -0.05 0.01 -0.03 -0.02 0.09 -0.10 -0.11 70 6 0.01 0.04 -0.03 0.00 0.01 0.00 -0.02 0.06 0.03 71 6 -0.03 0.06 -0.04 -0.01 0.02 -0.01 -0.08 0.07 0.00 72 6 -0.05 0.01 -0.01 -0.01 0.00 0.00 -0.07 -0.03 -0.03 73 6 0.06 -0.12 0.04 0.02 -0.03 0.00 0.06 -0.11 -0.07 74 1 0.06 -0.29 -0.18 0.03 -0.05 -0.05 0.12 -0.12 -0.15 75 1 0.01 0.13 -0.07 -0.01 0.03 -0.01 -0.05 0.13 0.01 76 1 -0.02 0.14 -0.02 0.00 0.03 -0.01 -0.04 0.05 -0.06 77 1 -0.01 -0.11 0.02 0.01 -0.04 -0.01 0.11 -0.21 -0.13 78 1 0.05 0.04 -0.06 0.01 0.00 0.00 -0.01 0.00 0.04 79 8 -0.05 -0.07 0.05 0.00 0.00 0.01 0.07 0.04 0.03 80 8 0.02 0.06 -0.05 0.01 0.00 -0.01 0.02 -0.02 0.00 81 1 0.04 0.06 -0.05 0.01 0.00 -0.01 0.05 -0.02 -0.03 82 8 0.02 0.02 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 83 1 0.01 0.02 0.01 0.01 0.01 0.00 0.08 0.07 -0.01 84 8 -0.04 0.04 0.06 -0.01 0.01 0.01 -0.01 0.06 0.03 85 1 -0.01 0.20 0.06 0.00 0.05 0.01 -0.07 -0.02 0.11 86 6 -0.02 -0.05 -0.10 -0.01 -0.02 -0.02 -0.01 -0.12 -0.06 87 8 0.10 0.06 -0.04 0.02 0.02 0.00 0.07 0.08 0.02 88 8 -0.06 0.01 0.13 -0.02 0.00 0.03 -0.11 -0.04 0.08 89 1 -0.03 0.13 0.18 -0.01 0.04 0.05 -0.08 0.16 0.26 91 92 93 A A A Frequencies -- 661.7718 681.8322 689.0572 Red. masses -- 4.0559 1.2521 4.6886 Frc consts -- 1.0465 0.3430 1.3116 IR Inten -- 10.9551 106.1281 24.8055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.13 0.02 2 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 3 6 -0.02 0.03 -0.03 0.00 0.00 0.00 -0.12 0.06 -0.03 4 6 -0.01 0.04 -0.01 0.00 0.00 0.00 -0.15 0.24 -0.07 5 6 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.02 -0.01 -0.16 6 1 -0.01 0.02 -0.03 0.00 0.00 0.00 -0.07 0.05 -0.03 7 1 -0.05 0.02 0.00 0.00 0.00 0.00 -0.25 0.20 -0.13 8 1 0.00 -0.06 -0.07 0.00 0.01 0.01 -0.16 -0.44 -0.38 9 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.08 -0.11 0.03 10 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 -0.11 0.05 11 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.10 -0.03 -0.06 12 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 13 1 0.10 -0.17 0.14 0.00 0.00 0.00 -0.04 -0.02 -0.08 14 8 0.01 0.00 0.02 0.00 0.00 0.00 0.05 -0.01 0.09 15 1 0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.01 0.03 16 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.04 -0.01 0.09 17 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.05 -0.08 0.09 18 8 -0.02 0.02 0.00 0.00 0.00 0.00 -0.07 0.09 0.02 19 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.07 -0.09 -0.07 20 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.09 -0.12 -0.13 21 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 22 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.05 -0.05 -0.09 23 6 -0.01 -0.09 -0.06 0.00 0.00 0.00 0.03 -0.03 0.01 24 6 -0.05 0.07 0.01 0.01 0.01 0.00 -0.02 -0.05 0.02 25 6 0.02 0.10 0.04 0.00 0.01 0.00 -0.05 0.01 0.00 26 6 0.07 -0.04 -0.04 0.00 -0.01 0.00 -0.06 0.06 0.04 27 6 0.08 -0.05 -0.03 0.00 -0.01 0.00 0.05 0.02 0.04 28 1 -0.04 -0.30 -0.08 -0.01 -0.03 0.00 0.11 -0.11 -0.04 29 1 0.00 0.11 0.09 -0.02 0.01 0.01 0.01 0.00 -0.03 30 1 0.01 -0.13 -0.03 -0.01 -0.01 -0.01 -0.09 0.06 0.01 31 1 0.11 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 32 1 -0.10 0.04 -0.02 0.00 0.01 0.00 0.01 -0.06 0.03 33 8 0.01 0.00 0.07 0.01 0.00 0.01 -0.05 -0.01 -0.03 34 8 -0.09 -0.04 -0.04 -0.01 -0.03 -0.02 0.06 0.02 0.04 35 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 36 1 -0.01 0.03 0.04 0.00 0.02 0.00 0.01 0.04 -0.06 37 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 38 1 -0.03 0.05 -0.04 -0.01 0.01 0.00 0.07 -0.05 0.04 39 6 -0.12 0.01 -0.10 -0.01 0.00 -0.01 -0.04 0.02 -0.04 40 8 0.05 0.01 0.02 0.00 0.00 0.00 0.02 0.00 0.00 41 8 0.01 0.00 0.07 0.00 0.00 0.00 0.01 0.00 0.02 42 6 0.00 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 44 1 -0.02 0.05 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 -0.01 0.11 0.07 0.00 0.01 0.00 0.00 0.02 0.01 46 6 0.02 0.07 0.00 0.01 0.00 0.01 0.02 0.01 0.00 47 6 -0.04 -0.06 0.04 0.00 -0.03 0.02 0.00 0.03 -0.03 48 6 0.05 -0.06 0.00 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 49 6 0.09 0.03 0.05 0.02 0.05 0.02 -0.04 -0.03 -0.02 50 6 0.03 0.05 0.02 0.03 0.03 0.00 0.03 -0.02 -0.01 51 1 -0.02 0.11 -0.03 0.01 0.06 -0.01 0.08 0.07 0.02 52 1 0.04 -0.08 -0.05 -0.06 -0.02 -0.04 0.00 -0.01 0.01 53 1 0.09 0.08 0.01 0.00 0.09 0.01 -0.07 -0.02 0.00 54 1 0.05 -0.01 0.00 0.04 0.01 -0.01 0.01 0.01 0.00 55 1 -0.11 -0.03 0.06 0.00 -0.02 0.02 0.02 0.03 -0.02 56 8 0.04 0.00 -0.04 0.00 -0.03 -0.02 -0.03 0.01 0.01 57 8 -0.08 0.07 0.07 0.00 0.02 0.02 0.03 -0.02 -0.02 58 8 0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 0.01 0.01 59 1 -0.01 -0.01 -0.10 0.00 -0.01 0.00 -0.01 -0.02 0.04 60 8 -0.03 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 61 1 0.08 0.04 0.04 -0.03 -0.03 0.04 -0.05 -0.02 -0.04 62 6 0.00 0.03 0.01 -0.04 -0.01 0.01 -0.03 0.00 0.02 63 8 0.01 -0.02 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 64 8 -0.01 -0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 65 6 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 66 1 -0.02 -0.05 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 67 1 -0.02 -0.05 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.00 68 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 69 6 0.07 -0.04 -0.09 0.01 -0.01 -0.02 0.00 -0.01 0.01 70 6 -0.02 0.05 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 71 6 -0.05 0.04 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 72 6 -0.06 -0.03 -0.02 -0.02 0.00 -0.02 0.01 0.01 0.01 73 6 0.01 -0.07 -0.08 0.00 -0.01 -0.01 0.02 0.00 0.02 74 1 0.05 -0.01 -0.05 0.02 0.00 -0.02 0.02 -0.03 -0.02 75 1 -0.05 0.07 0.04 0.01 0.02 -0.04 0.01 0.00 -0.01 76 1 -0.04 -0.02 -0.05 -0.01 -0.01 -0.02 0.02 0.03 0.01 77 1 0.08 -0.17 -0.14 0.02 -0.01 0.00 -0.01 0.02 0.03 78 1 -0.02 0.00 0.06 0.00 -0.01 0.00 0.00 0.00 -0.02 79 8 0.07 0.04 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 80 8 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 81 1 0.05 -0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.00 82 8 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 83 1 0.08 0.04 0.00 -0.02 0.06 -0.03 -0.02 -0.01 0.00 84 8 0.01 0.06 0.00 -0.02 -0.04 0.02 -0.01 -0.01 0.00 85 1 -0.20 -0.45 0.18 0.32 0.89 -0.21 0.06 0.14 -0.05 86 6 0.02 -0.11 -0.02 0.00 -0.02 0.00 -0.01 0.02 -0.01 87 8 0.03 0.06 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 88 8 -0.08 -0.03 0.04 -0.02 -0.01 0.01 0.01 0.00 0.00 89 1 -0.06 0.10 0.18 0.00 0.01 0.04 0.00 0.00 -0.01 94 95 96 A A A Frequencies -- 729.9902 733.4301 737.5133 Red. masses -- 4.6895 1.3622 4.5212 Frc consts -- 1.4724 0.4317 1.4489 IR Inten -- 5.5784 106.7312 2.4397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.00 2 6 -0.07 0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 4 6 0.06 -0.05 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 5 6 0.03 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 6 1 0.04 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 7 1 0.06 -0.05 0.05 0.01 0.01 0.00 -0.01 0.02 -0.01 8 1 0.06 0.10 0.04 0.00 -0.02 -0.02 -0.01 -0.04 -0.02 9 1 -0.14 0.02 0.02 -0.01 -0.03 0.01 0.03 -0.02 0.00 10 8 -0.03 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 11 8 -0.08 0.00 -0.03 -0.02 0.01 0.00 0.00 0.01 0.01 12 8 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 0.01 13 1 -0.16 0.23 -0.21 -0.42 0.64 -0.57 -0.21 0.32 -0.28 14 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 15 1 0.00 0.02 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 16 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 19 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.02 0.03 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 0.03 -0.14 -0.05 0.00 -0.04 -0.01 -0.01 0.02 0.01 24 6 -0.08 -0.02 0.02 0.02 0.00 0.00 0.03 0.01 -0.01 25 6 0.03 0.20 0.06 0.03 0.03 0.00 0.01 -0.04 -0.02 26 6 0.01 0.13 0.07 0.00 0.01 0.01 0.01 -0.03 -0.01 27 6 0.06 -0.05 -0.04 0.01 -0.03 0.00 -0.01 0.00 0.01 28 1 0.06 -0.13 -0.06 0.01 -0.05 -0.02 -0.02 0.01 0.01 29 1 0.21 0.16 0.11 0.07 0.02 0.01 -0.01 -0.03 -0.02 30 1 -0.12 0.05 0.02 -0.02 -0.02 0.00 0.03 -0.03 0.00 31 1 0.06 -0.07 -0.05 0.01 -0.04 0.00 -0.01 0.00 0.01 32 1 -0.06 -0.09 -0.03 0.02 -0.02 -0.01 0.02 0.01 0.00 33 8 -0.06 -0.06 -0.04 -0.01 0.00 0.00 0.01 0.02 0.01 34 8 0.00 0.04 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.02 35 8 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 36 1 -0.02 0.03 0.06 -0.01 -0.04 0.04 0.00 -0.03 0.02 37 8 -0.01 -0.02 0.00 -0.01 -0.01 0.02 0.00 0.00 0.01 38 1 0.15 -0.12 0.09 0.06 -0.02 0.03 -0.01 0.02 -0.01 39 6 0.05 -0.10 0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 40 8 0.04 0.04 -0.06 0.01 0.01 -0.01 -0.01 -0.01 0.01 41 8 -0.05 0.04 0.06 -0.01 0.01 0.02 0.01 -0.01 -0.01 42 6 0.01 0.06 0.02 0.00 0.02 0.01 0.00 -0.01 0.00 43 1 -0.04 -0.09 0.01 -0.01 -0.02 0.00 0.01 0.02 0.00 44 1 -0.01 0.12 0.10 0.00 0.03 0.02 0.00 -0.02 -0.01 45 1 -0.01 0.08 0.09 0.00 0.02 0.02 0.00 -0.01 -0.01 46 6 0.06 0.10 0.01 -0.02 -0.04 -0.01 -0.03 -0.02 -0.01 47 6 -0.04 0.03 -0.05 0.01 -0.01 0.01 0.00 -0.02 0.03 48 6 -0.04 -0.16 -0.02 0.01 0.06 0.01 0.02 0.04 0.01 49 6 -0.05 -0.12 -0.04 0.01 0.04 0.01 0.03 0.04 0.02 50 6 0.07 0.01 0.03 -0.02 -0.01 -0.01 -0.03 0.00 0.00 51 1 0.13 0.12 0.05 -0.03 -0.03 -0.01 -0.05 -0.04 -0.02 52 1 0.09 -0.17 -0.03 -0.03 0.06 0.01 -0.02 0.04 0.00 53 1 -0.16 -0.02 -0.03 0.05 0.01 0.01 0.07 0.01 0.01 54 1 0.04 0.07 0.04 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 55 1 0.01 0.11 -0.02 0.00 -0.03 0.00 -0.01 -0.01 0.04 56 8 -0.06 0.08 0.02 0.02 -0.03 -0.01 0.01 -0.01 0.00 57 8 0.03 -0.04 -0.07 0.00 0.02 0.02 -0.04 -0.08 -0.02 58 8 0.01 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.02 59 1 -0.03 -0.05 -0.02 0.01 0.01 0.02 0.01 0.00 -0.01 60 8 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 61 1 0.04 0.06 -0.10 -0.02 -0.02 0.03 -0.02 -0.02 0.02 62 6 0.02 0.06 -0.01 -0.02 -0.02 0.01 0.00 -0.01 0.00 63 8 0.04 -0.02 0.05 -0.01 0.01 -0.02 -0.01 0.00 -0.01 64 8 -0.04 -0.03 -0.04 0.02 0.01 0.01 0.01 0.00 0.01 65 6 0.00 -0.04 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 66 1 -0.03 -0.09 -0.04 0.01 0.04 0.02 0.01 0.02 0.01 67 1 -0.02 -0.08 -0.04 0.01 0.03 0.02 0.01 0.02 0.01 68 1 -0.02 0.07 -0.02 0.01 -0.03 0.01 0.01 -0.01 0.00 69 6 0.01 -0.03 0.01 0.00 0.01 0.00 -0.06 0.02 -0.04 70 6 -0.01 -0.01 -0.04 0.00 0.00 0.02 0.00 0.00 -0.03 71 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.07 0.07 72 6 0.07 0.05 0.05 -0.04 -0.03 -0.03 0.17 0.11 0.11 73 6 0.05 0.04 0.03 -0.02 -0.03 0.00 0.04 0.23 -0.08 74 1 0.04 -0.06 -0.03 0.00 0.01 0.00 -0.16 0.16 0.15 75 1 -0.02 -0.03 0.03 0.02 0.03 -0.02 -0.11 -0.20 0.17 76 1 0.06 0.10 0.07 -0.03 -0.04 -0.04 0.10 0.05 0.19 77 1 0.00 0.09 0.05 0.00 -0.06 -0.02 0.06 0.34 0.01 78 1 0.01 -0.01 -0.06 -0.01 0.00 0.03 0.03 0.01 -0.07 79 8 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.04 0.03 0.06 80 8 0.01 0.01 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.02 81 1 -0.03 0.01 0.02 0.01 0.00 0.00 0.01 0.01 -0.01 82 8 -0.01 -0.02 0.01 0.01 0.01 0.00 -0.06 -0.10 -0.01 83 1 -0.04 -0.03 0.00 0.02 0.02 0.00 -0.04 -0.09 0.00 84 8 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.01 0.00 85 1 0.10 0.18 -0.11 -0.03 -0.05 0.05 0.03 -0.12 -0.15 86 6 -0.01 0.00 -0.03 0.00 0.02 0.01 0.10 -0.23 -0.03 87 8 0.02 0.01 -0.02 -0.01 -0.01 0.02 0.07 0.09 -0.11 88 8 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.13 0.00 0.07 89 1 0.02 -0.01 0.04 -0.02 0.01 -0.03 0.14 -0.06 0.25 97 98 99 A A A Frequencies -- 753.8943 759.4002 769.9622 Red. masses -- 3.6309 2.8600 5.5657 Frc consts -- 1.2159 0.9717 1.9441 IR Inten -- 53.4025 107.4702 10.2238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.09 -0.23 -0.18 2 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 3 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 4 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.04 0.09 -0.05 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 -0.03 -0.07 6 1 0.03 -0.01 0.01 0.00 0.00 0.00 0.07 -0.05 0.02 7 1 0.02 -0.02 0.01 0.00 0.00 0.00 -0.04 0.09 -0.04 8 1 0.02 0.05 0.02 0.00 0.00 0.00 0.21 0.59 0.38 9 1 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 -0.07 0.07 10 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.05 0.02 11 8 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 12 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.30 -0.47 0.39 -0.01 0.02 -0.02 0.00 0.00 -0.01 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.04 15 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.04 0.06 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.31 0.31 0.22 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.02 18 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.13 -0.06 0.00 19 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.07 -0.05 20 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.12 -0.06 22 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.05 -0.09 -0.02 23 6 0.02 -0.08 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 24 6 -0.02 -0.05 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 -0.04 0.11 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 26 6 -0.06 0.12 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 27 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 28 1 0.07 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.08 0.09 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 30 1 -0.13 0.12 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 -0.07 -0.02 0.00 0.00 0.00 0.02 0.01 0.00 32 1 0.01 -0.08 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 33 8 -0.04 -0.04 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 34 8 0.09 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 37 8 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.06 -0.09 0.06 0.00 0.00 0.00 0.02 0.00 0.00 39 6 0.05 -0.08 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 40 8 0.03 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 41 8 -0.04 0.02 0.04 0.00 0.00 0.00 0.01 0.00 -0.01 42 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.03 -0.08 0.01 0.00 0.00 0.00 0.00 0.01 0.00 44 1 -0.01 0.08 0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 45 1 -0.01 0.05 0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 46 6 0.03 -0.09 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 47 6 0.02 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 48 6 0.01 0.18 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 49 6 0.01 0.08 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 0.01 -0.05 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 51 1 0.10 0.03 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 52 1 -0.08 0.20 0.05 0.01 -0.02 0.00 0.00 0.00 0.00 53 1 0.09 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 54 1 -0.04 -0.06 -0.06 0.01 0.01 0.00 0.00 0.00 0.00 55 1 -0.01 -0.07 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 56 8 0.03 -0.07 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 57 8 -0.02 0.00 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 58 8 0.00 -0.03 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 59 1 0.02 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.10 -0.07 0.04 0.01 0.01 0.00 0.00 0.00 0.00 62 6 -0.10 -0.08 0.09 0.01 0.01 -0.01 0.00 0.00 0.00 63 8 -0.03 0.02 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 64 8 0.07 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.03 0.12 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 67 1 0.02 0.07 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 68 1 0.02 -0.10 0.03 0.00 0.01 0.00 0.00 0.00 0.00 69 6 -0.03 0.02 -0.01 -0.02 -0.05 0.06 0.00 0.00 0.00 70 6 0.01 0.01 0.04 0.05 0.14 0.21 0.00 0.00 0.00 71 6 -0.01 -0.01 0.02 -0.12 0.05 0.09 0.00 0.00 0.00 72 6 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 73 6 -0.02 0.03 -0.03 -0.01 0.05 0.02 0.00 0.00 0.00 74 1 -0.06 0.07 0.05 -0.05 -0.08 0.05 0.00 0.00 0.00 75 1 -0.02 -0.03 0.02 -0.15 -0.01 0.05 0.00 0.00 0.00 76 1 -0.01 -0.04 -0.01 0.06 0.04 -0.10 0.00 0.00 0.00 77 1 0.01 0.03 -0.01 -0.05 0.16 0.10 0.00 0.00 0.00 78 1 0.00 0.02 0.05 -0.03 0.20 0.27 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.02 -0.08 -0.05 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.04 0.01 -0.06 0.00 0.00 0.00 81 1 0.03 0.01 -0.04 0.19 0.16 -0.27 0.00 0.00 0.00 82 8 -0.01 -0.02 -0.02 -0.06 -0.13 -0.08 0.00 0.00 0.00 83 1 0.03 0.00 0.00 0.22 0.07 -0.04 0.00 0.00 0.00 84 8 0.01 0.00 -0.01 0.03 -0.02 -0.05 0.00 0.00 0.00 85 1 -0.05 -0.13 0.04 0.06 0.05 -0.06 0.00 0.00 0.00 86 6 0.03 -0.04 0.01 0.01 0.02 0.00 0.00 0.00 0.00 87 8 0.00 0.01 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 88 8 -0.02 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 89 1 -0.01 0.02 0.01 -0.42 0.44 -0.28 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 797.8249 806.4725 807.1229 Red. masses -- 6.0407 5.2226 1.5189 Frc consts -- 2.2654 2.0013 0.5830 IR Inten -- 43.4165 6.0181 36.7073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.08 -0.02 -0.01 0.05 0.00 0.00 0.00 2 6 0.04 0.30 0.14 -0.04 0.07 0.04 0.00 0.01 0.00 3 6 -0.02 0.12 -0.19 -0.01 0.05 -0.07 0.00 0.00 -0.01 4 6 0.01 -0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 6 1 -0.03 0.06 -0.21 0.01 0.05 -0.07 0.00 0.00 -0.01 7 1 -0.07 -0.05 0.11 -0.03 -0.04 0.06 0.00 0.00 0.01 8 1 0.07 0.22 0.06 0.05 0.12 0.02 0.00 0.01 0.00 9 1 0.01 0.34 0.13 -0.10 0.08 0.07 -0.01 0.01 0.01 10 8 -0.09 -0.11 0.11 -0.05 -0.03 0.06 0.00 0.00 0.00 11 8 0.04 -0.06 0.01 0.00 0.00 -0.06 0.00 0.00 0.00 12 8 -0.01 -0.18 -0.03 0.00 -0.05 0.00 0.00 0.00 0.00 13 1 -0.14 0.12 -0.09 -0.02 0.01 0.01 0.00 0.00 0.00 14 8 0.02 0.02 0.04 0.01 0.01 0.01 0.00 0.00 0.00 15 1 0.01 0.04 0.01 0.00 0.02 0.02 0.00 0.00 0.00 16 6 0.07 0.00 -0.03 0.04 0.00 -0.01 0.00 0.00 0.00 17 8 -0.02 0.01 -0.03 -0.01 0.01 -0.03 0.00 0.00 0.00 18 8 0.05 -0.04 -0.06 0.03 -0.02 -0.03 0.00 0.00 0.00 19 6 -0.03 0.05 0.03 -0.02 0.03 0.02 0.00 0.00 0.00 20 1 -0.03 0.05 0.05 -0.02 0.04 0.04 0.00 0.00 0.00 21 1 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 22 1 -0.03 0.04 0.04 -0.01 0.02 0.02 0.00 0.00 0.00 23 6 -0.01 0.07 -0.01 0.06 -0.01 0.10 0.00 0.00 0.01 24 6 -0.09 -0.07 0.10 0.03 0.04 -0.17 0.00 0.00 -0.01 25 6 -0.05 -0.04 0.00 0.00 0.04 0.02 0.00 0.00 0.00 26 6 0.04 -0.02 -0.02 -0.04 -0.01 0.01 0.00 0.00 0.00 27 6 0.14 0.12 -0.18 0.02 -0.04 0.03 0.00 0.00 0.00 28 1 -0.10 0.16 0.05 0.12 -0.13 0.05 0.01 -0.01 0.00 29 1 -0.03 -0.04 -0.09 -0.03 0.05 0.10 0.00 0.00 0.01 30 1 0.00 -0.14 0.04 -0.11 -0.03 -0.03 -0.01 0.00 0.00 31 1 0.19 0.17 -0.14 -0.06 -0.06 -0.02 -0.01 -0.01 0.00 32 1 -0.15 -0.03 0.12 0.11 -0.06 -0.22 0.01 0.00 -0.02 33 8 -0.07 0.01 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 34 8 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 -0.06 0.00 -0.01 0.08 0.00 0.00 0.01 36 1 0.01 0.07 -0.11 0.00 -0.03 0.07 0.00 0.00 0.00 37 8 0.01 -0.07 0.08 0.00 0.02 -0.03 0.00 0.00 0.00 38 1 0.02 -0.04 0.05 0.03 0.02 -0.03 0.00 0.00 0.00 39 6 0.02 0.04 0.03 -0.10 0.09 -0.07 -0.01 0.01 0.00 40 8 -0.03 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.00 41 8 0.02 0.00 -0.05 0.05 -0.01 -0.01 0.00 0.00 0.00 42 6 -0.01 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 43 1 0.03 0.06 0.00 0.01 0.06 0.00 0.00 0.00 0.00 44 1 0.01 -0.06 -0.04 0.00 -0.06 -0.05 0.00 0.00 0.00 45 1 0.01 -0.06 -0.05 0.00 -0.02 -0.03 0.00 0.00 0.00 46 6 0.04 0.01 -0.02 0.02 -0.08 0.01 0.00 0.00 0.01 47 6 0.03 -0.01 0.03 -0.11 0.08 -0.11 0.00 0.01 -0.03 48 6 0.01 0.01 0.00 -0.03 0.04 -0.01 0.00 0.01 0.00 49 6 -0.02 -0.01 -0.01 0.06 0.02 0.03 0.00 -0.01 0.00 50 6 -0.01 0.02 -0.09 0.12 -0.10 0.23 0.01 -0.01 0.02 51 1 0.11 0.07 0.01 -0.05 -0.09 -0.04 -0.01 -0.01 0.00 52 1 0.02 0.00 -0.01 -0.01 0.06 0.07 0.00 0.01 0.02 53 1 -0.02 -0.06 0.02 0.06 0.15 -0.06 0.00 0.00 -0.01 54 1 -0.06 0.07 -0.07 0.21 -0.21 0.20 0.02 -0.02 0.02 55 1 0.04 -0.01 0.03 -0.18 0.06 -0.13 -0.01 0.00 -0.03 56 8 0.02 0.00 0.02 -0.07 0.00 -0.07 0.00 -0.01 0.00 57 8 0.01 0.00 0.01 -0.04 -0.02 -0.05 0.01 0.00 0.00 58 8 0.00 -0.01 -0.02 -0.01 0.01 0.05 0.00 0.00 0.01 59 1 0.01 0.01 -0.02 -0.03 -0.05 0.10 0.00 0.00 0.02 60 8 -0.01 -0.01 0.03 0.02 0.03 -0.08 0.00 0.00 -0.01 61 1 -0.04 -0.03 0.01 0.09 0.07 -0.06 0.01 0.01 -0.01 62 6 -0.03 0.01 0.03 -0.03 -0.11 0.04 0.01 0.00 0.00 63 8 0.01 0.00 0.00 -0.07 0.03 -0.09 0.00 0.00 0.00 64 8 0.00 0.00 -0.01 0.08 0.01 0.08 0.00 0.00 0.00 65 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.06 0.13 0.06 0.00 0.00 0.00 67 1 0.00 -0.02 0.00 0.04 0.12 0.07 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.03 -0.19 0.03 0.00 0.00 0.00 69 6 -0.01 0.01 -0.01 0.05 -0.05 0.04 0.00 0.03 0.01 70 6 0.01 0.00 0.01 -0.04 0.02 -0.06 0.02 -0.06 0.00 71 6 0.01 -0.01 0.00 -0.05 0.03 0.01 0.09 -0.05 -0.06 72 6 -0.01 0.00 -0.01 0.06 0.02 0.04 -0.02 0.00 -0.01 73 6 0.00 0.00 -0.02 0.00 0.00 0.06 -0.02 0.00 0.03 74 1 -0.02 0.02 0.01 0.08 -0.13 -0.04 0.07 0.10 0.00 75 1 0.01 -0.01 -0.01 -0.09 0.05 0.11 0.13 -0.06 -0.15 76 1 -0.01 -0.02 -0.01 0.07 0.08 0.03 -0.03 -0.01 0.01 77 1 0.02 -0.01 -0.02 -0.08 0.05 0.07 -0.02 0.00 0.03 78 1 0.00 0.01 0.02 0.00 -0.02 -0.08 -0.02 -0.03 0.02 79 8 -0.01 0.00 0.00 0.06 -0.01 -0.01 -0.02 0.08 0.00 80 8 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.02 81 1 0.01 0.01 -0.01 -0.03 -0.02 0.04 -0.04 -0.02 0.05 82 8 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.03 0.01 83 1 0.00 0.00 0.00 0.03 0.03 0.01 -0.12 -0.09 0.00 84 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 85 1 -0.01 0.00 0.02 0.04 -0.03 -0.07 -0.02 0.00 0.04 86 6 0.01 0.00 0.01 -0.04 0.04 -0.03 0.02 -0.06 -0.01 87 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.02 -0.01 88 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.00 0.00 89 1 0.01 -0.02 0.00 0.05 -0.05 0.05 -0.59 0.65 -0.31 103 104 105 A A A Frequencies -- 819.5655 823.6978 829.2142 Red. masses -- 4.7680 4.2775 4.2329 Frc consts -- 1.8869 1.7099 1.7148 IR Inten -- 8.1809 4.0446 10.0103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.07 0.02 -0.01 -0.02 -0.03 0.00 0.04 2 6 -0.15 -0.08 -0.02 -0.05 -0.10 -0.03 0.03 0.07 0.02 3 6 0.00 0.04 -0.04 0.00 -0.04 0.06 0.00 0.06 -0.07 4 6 0.05 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 5 6 0.07 -0.02 0.02 0.03 0.02 0.01 -0.02 -0.03 0.00 6 1 0.06 0.07 -0.02 0.01 -0.03 0.06 0.00 0.06 -0.08 7 1 -0.04 -0.06 0.07 0.02 0.00 -0.02 -0.04 -0.02 0.03 8 1 0.06 0.07 -0.02 -0.01 -0.11 -0.05 0.02 0.14 0.06 9 1 -0.24 -0.12 0.07 -0.03 -0.10 -0.05 -0.01 0.06 0.07 10 8 -0.07 0.01 0.03 0.01 0.05 -0.06 -0.02 -0.05 0.08 11 8 -0.03 0.03 -0.13 -0.04 0.01 0.02 0.05 -0.01 -0.06 12 8 0.00 0.03 0.02 0.01 0.05 0.01 -0.01 -0.04 -0.01 13 1 0.00 0.03 -0.01 -0.02 0.06 -0.06 0.02 -0.03 0.06 14 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 15 1 0.00 0.02 0.04 0.00 -0.01 0.00 0.00 0.01 0.01 16 6 0.04 -0.01 -0.01 -0.02 0.00 0.00 0.03 0.00 -0.01 17 8 -0.01 0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.03 -0.02 -0.03 -0.01 0.01 0.02 0.02 -0.01 -0.03 19 6 -0.02 0.04 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.01 20 1 -0.03 0.05 0.05 0.00 -0.01 -0.01 0.00 0.02 0.02 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 1 -0.01 0.01 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.01 23 6 0.21 -0.04 0.13 0.04 0.02 0.01 -0.01 -0.04 0.02 24 6 0.01 -0.05 0.01 -0.09 -0.02 0.05 0.10 0.03 -0.04 25 6 0.01 -0.04 -0.02 0.00 0.00 0.01 0.01 -0.04 -0.03 26 6 -0.04 0.06 0.04 0.06 -0.02 -0.03 -0.06 0.03 0.04 27 6 0.05 -0.05 0.11 0.08 0.03 -0.04 -0.10 -0.05 0.09 28 1 0.41 -0.29 -0.02 0.05 0.01 0.00 0.04 -0.08 -0.01 29 1 0.12 -0.07 -0.06 0.03 -0.01 -0.03 0.00 -0.04 0.00 30 1 -0.02 0.13 0.01 0.04 -0.09 -0.01 0.02 0.16 0.02 31 1 -0.07 -0.12 0.02 0.15 0.08 0.01 -0.22 -0.12 0.01 32 1 0.02 -0.04 0.02 -0.14 0.00 0.06 0.16 0.04 -0.03 33 8 -0.02 0.02 -0.03 -0.03 -0.01 0.02 0.05 0.03 -0.03 34 8 0.03 0.01 0.02 -0.05 0.01 0.04 0.03 -0.02 -0.03 35 8 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 36 1 0.00 -0.02 -0.01 0.00 0.03 -0.03 0.00 -0.05 0.04 37 8 0.00 0.03 -0.04 -0.01 -0.02 0.03 0.00 0.03 -0.05 38 1 0.13 -0.04 0.01 0.03 0.01 -0.01 -0.01 -0.02 0.01 39 6 -0.13 0.15 -0.10 -0.01 0.08 -0.01 -0.02 -0.08 -0.01 40 8 -0.04 -0.05 0.11 -0.05 -0.03 0.07 0.06 0.03 -0.07 41 8 0.10 -0.01 -0.05 0.06 0.00 -0.06 -0.05 -0.01 0.07 42 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 43 1 0.05 0.19 0.02 0.05 0.15 0.02 -0.05 -0.15 -0.02 44 1 0.02 -0.11 -0.10 0.02 -0.08 -0.07 -0.02 0.08 0.07 45 1 0.02 -0.05 -0.08 0.01 -0.06 -0.07 -0.01 0.07 0.08 46 6 -0.02 0.02 -0.01 0.09 -0.02 -0.07 -0.09 0.00 -0.01 47 6 0.07 -0.02 0.04 -0.02 0.00 0.12 0.00 -0.06 0.14 48 6 0.01 0.01 0.00 0.02 -0.07 0.00 0.01 -0.03 0.00 49 6 -0.05 -0.02 -0.03 0.00 0.01 0.00 0.02 0.06 0.01 50 6 -0.05 0.03 -0.07 0.02 0.06 -0.06 -0.05 0.02 -0.02 51 1 0.00 0.03 0.01 0.16 0.07 -0.03 -0.15 -0.06 -0.04 52 1 -0.01 0.00 -0.02 0.05 -0.09 -0.06 -0.08 -0.06 -0.09 53 1 -0.05 -0.07 0.01 -0.05 0.05 0.02 0.01 0.07 0.02 54 1 -0.09 0.08 -0.05 -0.04 0.12 -0.03 -0.06 -0.02 -0.02 55 1 0.10 -0.02 0.05 0.06 0.09 0.17 0.07 0.01 0.18 56 8 0.02 -0.01 0.02 -0.01 0.05 0.00 0.03 0.03 0.01 57 8 0.04 0.01 0.04 -0.04 -0.01 -0.05 -0.05 0.00 -0.03 58 8 0.00 -0.01 -0.02 0.01 0.00 -0.06 0.01 -0.01 -0.06 59 1 0.01 0.02 -0.02 0.02 0.02 -0.10 0.02 0.02 -0.07 60 8 0.00 -0.01 0.03 -0.02 -0.02 0.03 -0.01 0.00 0.01 61 1 -0.11 -0.05 -0.02 -0.03 -0.02 0.02 -0.03 -0.04 0.05 62 6 0.01 0.06 -0.02 -0.09 -0.09 0.10 0.02 0.03 -0.03 63 8 0.04 -0.02 0.05 -0.06 0.03 -0.10 0.03 -0.01 0.04 64 8 -0.05 0.00 -0.04 0.09 0.00 0.05 -0.03 0.00 -0.02 65 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 66 1 -0.03 -0.06 -0.04 0.05 0.10 0.06 -0.02 -0.03 -0.02 67 1 -0.02 -0.06 -0.04 0.03 0.07 0.06 -0.01 -0.02 -0.02 68 1 -0.02 0.12 -0.01 0.02 -0.19 0.02 -0.01 0.09 -0.01 69 6 -0.04 0.04 -0.03 0.04 -0.08 0.00 0.03 -0.08 -0.02 70 6 0.03 -0.01 0.07 -0.03 0.00 -0.10 -0.03 0.00 -0.10 71 6 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 72 6 -0.04 -0.01 -0.03 0.06 0.03 0.05 0.06 0.02 0.05 73 6 0.00 0.00 -0.02 0.08 0.01 -0.10 0.09 0.01 -0.13 74 1 -0.05 0.10 0.02 0.00 -0.17 -0.03 -0.05 -0.17 -0.03 75 1 0.06 -0.03 -0.08 -0.05 0.00 0.10 -0.07 0.01 0.12 76 1 -0.04 -0.04 -0.04 0.04 0.06 0.09 0.03 0.04 0.09 77 1 0.06 -0.03 -0.02 0.06 -0.01 -0.13 0.10 -0.03 -0.17 78 1 0.00 0.03 0.09 0.03 -0.02 -0.15 0.04 -0.02 -0.16 79 8 -0.04 0.01 -0.01 -0.04 -0.06 0.06 -0.04 -0.07 0.07 80 8 -0.01 0.00 0.00 0.02 0.03 -0.02 0.02 0.03 -0.02 81 1 0.04 0.02 -0.05 -0.05 -0.01 0.06 -0.04 -0.01 0.06 82 8 -0.01 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 83 1 0.00 -0.01 -0.01 -0.04 -0.02 0.01 -0.03 -0.01 0.01 84 8 0.01 0.00 0.00 -0.03 0.03 0.03 -0.04 0.03 0.03 85 1 -0.03 0.01 0.06 -0.02 -0.06 -0.02 -0.01 -0.02 -0.03 86 6 0.03 -0.03 0.02 -0.01 0.07 0.02 0.01 0.07 0.04 87 8 -0.01 0.01 0.00 -0.02 -0.04 0.06 -0.04 -0.04 0.07 88 8 0.00 0.00 0.00 0.05 0.03 -0.02 0.06 0.04 -0.03 89 1 0.13 -0.14 0.07 -0.34 0.32 -0.26 -0.32 0.30 -0.25 106 107 108 A A A Frequencies -- 838.1460 845.6110 847.5170 Red. masses -- 3.8935 1.8196 3.8007 Frc consts -- 1.6115 0.7666 1.6085 IR Inten -- 49.4667 13.7745 9.4011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 0.10 -0.02 0.00 -0.03 -0.03 2 6 0.04 0.03 0.01 0.00 0.01 0.01 0.03 0.07 0.03 3 6 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.00 -0.03 0.04 4 6 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 5 6 -0.02 -0.01 -0.01 -0.04 -0.11 -0.12 0.01 0.07 0.04 6 1 -0.01 0.01 -0.03 -0.01 -0.06 0.04 -0.03 -0.08 0.03 7 1 -0.01 0.00 0.00 0.02 0.01 0.05 0.06 0.02 -0.06 8 1 0.01 0.07 0.05 0.31 0.75 0.47 -0.15 -0.39 -0.24 9 1 0.03 0.03 0.02 -0.01 0.02 0.00 0.04 0.13 -0.05 10 8 0.00 -0.02 0.03 0.02 0.02 -0.02 0.02 0.00 -0.04 11 8 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.04 12 8 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.02 13 1 -0.01 0.02 0.00 0.00 -0.03 -0.03 0.01 -0.06 -0.01 14 8 0.00 0.00 0.01 0.01 0.01 0.04 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 0.05 0.07 0.00 -0.02 -0.04 16 6 0.00 0.00 0.00 -0.09 -0.05 -0.04 0.02 0.03 0.02 17 8 0.00 0.00 0.00 0.02 -0.01 0.05 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.02 0.02 -0.02 0.00 0.01 19 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 20 1 0.00 0.00 0.00 0.03 -0.05 -0.07 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 0.04 0.01 0.01 -0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.01 23 6 -0.04 0.00 0.02 0.00 0.00 -0.01 -0.05 0.03 -0.02 24 6 0.04 0.06 -0.10 0.00 -0.01 -0.01 0.02 -0.01 -0.06 25 6 0.02 0.02 0.00 0.01 0.03 0.01 0.01 0.15 0.05 26 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 27 6 -0.06 -0.03 0.03 0.00 -0.02 0.00 0.01 -0.06 -0.05 28 1 -0.05 0.02 0.03 -0.01 0.01 0.00 -0.12 0.10 0.02 29 1 -0.04 0.03 0.07 0.02 0.03 0.02 -0.01 0.16 0.13 30 1 0.02 0.00 -0.01 -0.04 -0.02 -0.01 -0.17 -0.16 -0.04 31 1 -0.11 -0.03 0.01 0.02 -0.04 0.00 0.08 -0.11 -0.03 32 1 0.10 0.02 -0.12 0.01 -0.04 -0.03 0.08 -0.16 -0.16 33 8 0.03 -0.02 -0.02 -0.01 -0.02 0.00 -0.05 -0.08 -0.01 34 8 -0.05 -0.01 0.03 0.01 0.00 0.00 0.03 0.01 0.01 35 8 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 -0.02 0.03 36 1 0.00 -0.03 0.07 0.00 -0.01 0.02 -0.01 -0.03 0.09 37 8 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 38 1 -0.04 0.03 -0.03 -0.01 0.01 -0.01 -0.04 0.04 -0.04 39 6 -0.01 -0.02 0.00 0.01 0.02 0.00 0.03 0.07 0.01 40 8 0.03 0.01 -0.03 -0.02 -0.01 0.02 -0.06 -0.03 0.06 41 8 -0.02 0.00 0.03 0.02 0.01 -0.02 0.05 0.02 -0.06 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 43 1 -0.02 -0.07 -0.01 0.02 0.05 0.01 0.05 0.15 0.02 44 1 -0.01 0.02 0.03 0.01 -0.02 -0.02 0.02 -0.07 -0.07 45 1 -0.01 0.02 0.03 0.01 -0.02 -0.02 0.01 -0.06 -0.07 46 6 0.06 0.00 -0.04 0.00 0.00 -0.01 0.01 -0.02 -0.04 47 6 0.06 0.05 0.06 0.00 0.00 0.01 0.00 -0.01 0.05 48 6 -0.02 -0.13 -0.01 0.00 0.02 0.00 -0.04 0.10 -0.01 49 6 -0.07 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.01 0.01 50 6 0.04 0.06 0.02 0.00 -0.02 0.01 0.03 -0.12 0.09 51 1 0.09 0.05 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.04 52 1 0.04 -0.14 -0.05 -0.02 0.02 0.00 -0.12 0.10 0.00 53 1 -0.21 0.11 -0.01 0.01 0.00 0.00 0.02 0.01 -0.02 54 1 0.03 0.14 0.04 0.00 -0.03 0.01 0.01 -0.23 0.08 55 1 0.14 0.18 0.12 0.00 -0.01 0.01 0.00 -0.04 0.04 56 8 -0.06 0.07 -0.01 0.00 -0.01 0.00 -0.01 -0.05 -0.02 57 8 0.07 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 58 8 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 59 1 0.01 0.02 -0.10 0.00 0.00 0.02 0.00 -0.02 0.10 60 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.02 -0.05 61 1 0.04 0.01 0.05 0.00 0.00 0.00 0.04 0.02 -0.02 62 6 -0.04 -0.08 0.08 0.00 0.01 0.00 -0.03 0.07 -0.02 63 8 -0.06 0.03 -0.09 0.01 -0.01 0.02 0.08 -0.03 0.09 64 8 0.08 -0.01 0.06 -0.01 0.00 -0.01 -0.07 0.02 -0.07 65 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 66 1 0.05 0.09 0.05 -0.01 -0.01 -0.01 -0.05 -0.07 -0.05 67 1 0.03 0.07 0.06 -0.01 -0.01 -0.01 -0.04 -0.08 -0.06 68 1 0.02 -0.20 0.02 -0.01 0.04 0.00 -0.03 0.22 -0.01 69 6 -0.04 0.05 -0.07 0.00 0.00 -0.01 -0.01 -0.02 -0.07 70 6 0.09 -0.02 0.17 0.00 0.00 0.00 0.03 -0.01 0.04 71 6 0.09 -0.05 -0.03 0.00 0.00 0.00 0.03 -0.01 -0.01 72 6 -0.05 0.01 -0.06 0.00 0.00 0.00 0.02 0.02 0.00 73 6 0.06 -0.02 -0.04 0.01 0.00 -0.01 0.08 -0.01 -0.09 74 1 0.01 0.14 -0.03 -0.01 0.00 -0.01 -0.03 -0.02 -0.05 75 1 0.16 -0.10 -0.26 0.00 0.00 -0.01 0.05 -0.04 -0.08 76 1 -0.05 0.03 -0.04 0.00 0.01 0.00 0.00 0.06 0.02 77 1 0.16 -0.09 -0.05 0.02 -0.01 -0.02 0.16 -0.08 -0.12 78 1 -0.02 0.09 0.22 0.00 0.00 0.00 0.01 0.03 0.04 79 8 -0.14 0.03 -0.01 -0.01 0.00 0.00 -0.09 -0.02 0.03 80 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 81 1 0.11 0.07 -0.13 0.00 0.00 0.00 0.04 0.03 -0.05 82 8 -0.02 -0.03 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.01 83 1 -0.04 -0.09 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.01 84 8 0.00 0.01 0.02 0.00 0.00 0.00 -0.02 0.02 0.03 85 1 -0.09 -0.06 0.14 0.00 0.00 0.00 -0.02 0.02 0.03 86 6 0.04 -0.03 0.04 0.01 0.00 0.01 0.04 0.01 0.05 87 8 -0.03 0.02 0.01 -0.01 0.00 0.01 -0.05 -0.01 0.05 88 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.02 89 1 0.24 -0.25 0.09 -0.01 0.00 -0.01 0.00 -0.03 -0.06 109 110 111 A A A Frequencies -- 857.7640 859.5165 865.2420 Red. masses -- 4.4955 4.0391 4.7493 Frc consts -- 1.9488 1.7581 2.0949 IR Inten -- 4.9041 14.2006 53.7919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.03 0.00 -0.08 0.01 0.00 -0.03 2 6 -0.06 -0.12 -0.03 -0.06 0.23 0.09 -0.01 0.10 0.03 3 6 0.00 0.01 -0.02 -0.06 -0.12 0.22 -0.02 -0.04 0.07 4 6 0.01 0.01 0.00 0.04 -0.05 0.00 0.01 -0.02 0.00 5 6 0.03 -0.03 -0.01 0.06 0.07 -0.06 0.01 0.02 -0.02 6 1 0.03 0.05 0.00 -0.08 -0.33 0.17 -0.04 -0.12 0.05 7 1 -0.05 -0.02 0.04 0.23 0.03 -0.07 0.09 0.02 -0.03 8 1 0.08 0.11 0.08 -0.02 -0.14 -0.21 -0.01 -0.03 -0.07 9 1 -0.02 -0.18 0.01 -0.20 0.44 -0.09 -0.08 0.19 -0.02 10 8 -0.03 0.03 -0.01 0.02 0.03 -0.11 0.01 0.00 -0.02 11 8 -0.02 0.00 0.00 -0.05 -0.03 -0.04 -0.01 -0.01 -0.03 12 8 0.01 0.05 0.02 -0.02 -0.09 -0.06 -0.01 -0.04 -0.02 13 1 0.00 0.06 0.00 -0.03 -0.19 -0.18 -0.05 0.00 -0.11 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.02 0.04 0.00 0.01 0.01 16 6 -0.01 -0.02 -0.01 -0.02 0.02 0.01 0.00 0.01 0.00 17 8 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 0.01 18 8 0.01 0.00 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.01 19 6 -0.01 0.01 0.01 0.02 -0.03 -0.02 0.01 -0.01 -0.01 20 1 -0.01 0.01 0.01 0.02 -0.04 -0.04 0.01 -0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 -0.01 0.01 0.02 0.02 -0.02 -0.03 0.00 -0.01 -0.01 23 6 0.06 -0.01 0.08 0.10 -0.03 0.05 0.00 -0.01 0.11 24 6 -0.05 0.03 -0.03 0.02 -0.03 0.02 -0.01 0.10 -0.15 25 6 -0.08 -0.13 -0.02 -0.02 -0.09 -0.03 0.02 -0.02 -0.03 26 6 0.03 -0.01 -0.05 -0.04 0.05 0.03 0.05 -0.04 -0.02 27 6 0.11 0.21 -0.07 0.04 0.04 0.00 -0.05 0.00 0.05 28 1 0.09 -0.05 0.06 0.15 -0.12 0.01 0.06 -0.02 0.07 29 1 -0.18 -0.11 -0.06 0.02 -0.10 -0.08 -0.07 0.00 0.06 30 1 0.08 -0.04 0.01 0.00 0.10 0.04 0.10 0.00 -0.01 31 1 0.12 0.42 0.00 0.03 0.02 -0.02 -0.16 0.09 0.02 32 1 -0.08 0.11 0.03 0.00 0.02 0.05 0.09 0.07 -0.15 33 8 0.01 0.07 0.03 0.00 0.06 0.03 0.04 -0.02 -0.05 34 8 -0.02 0.00 0.00 0.04 -0.01 -0.04 -0.11 0.02 0.12 35 8 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.07 36 1 0.03 0.09 -0.15 0.01 0.01 -0.06 0.00 -0.01 0.08 37 8 0.00 -0.06 0.08 0.01 0.00 0.00 -0.01 0.01 0.00 38 1 0.05 -0.02 0.03 0.00 -0.07 0.07 -0.05 0.04 -0.03 39 6 -0.07 -0.07 -0.01 -0.05 -0.01 -0.03 -0.06 0.00 -0.02 40 8 0.10 0.05 -0.10 0.03 0.01 -0.02 0.05 0.02 -0.04 41 8 -0.07 -0.03 0.09 -0.01 -0.02 0.03 -0.02 -0.01 0.04 42 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.02 43 1 -0.08 -0.25 -0.05 -0.02 -0.06 -0.01 -0.04 -0.11 -0.03 44 1 -0.04 0.07 0.09 -0.01 0.02 0.02 -0.02 0.01 0.02 45 1 -0.03 0.07 0.10 -0.01 0.03 0.03 -0.01 0.02 0.03 46 6 0.05 -0.01 -0.02 -0.08 0.00 0.04 0.22 0.01 -0.12 47 6 -0.04 0.02 -0.01 0.00 0.00 -0.01 0.04 0.01 0.07 48 6 -0.03 0.09 -0.01 0.00 -0.05 -0.01 0.02 0.10 0.03 49 6 0.01 -0.01 0.01 0.02 0.03 0.01 -0.08 -0.09 -0.06 50 6 0.05 -0.11 0.10 0.00 0.02 0.01 -0.02 0.00 -0.05 51 1 0.07 0.02 -0.02 -0.14 -0.07 0.01 0.39 0.18 -0.03 52 1 -0.06 0.11 0.03 -0.03 -0.06 -0.03 0.11 0.11 0.06 53 1 0.04 0.00 -0.03 -0.01 0.08 0.00 -0.04 -0.21 0.00 54 1 0.06 -0.23 0.08 0.06 0.00 -0.01 -0.19 0.10 0.01 55 1 -0.08 -0.04 -0.04 -0.01 0.03 0.00 0.10 -0.04 0.05 56 8 -0.02 -0.05 -0.02 0.00 0.03 -0.01 0.01 -0.08 0.04 57 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 58 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 59 1 -0.02 -0.04 0.11 0.00 0.00 -0.03 0.02 0.03 0.01 60 8 0.02 0.02 -0.05 0.00 0.00 0.00 0.01 0.00 0.02 61 1 0.03 0.04 -0.06 -0.04 -0.03 0.00 0.04 0.04 -0.03 62 6 -0.03 0.03 0.00 0.04 -0.02 -0.03 -0.12 0.05 0.09 63 8 0.04 -0.02 0.04 -0.03 0.01 -0.01 0.06 -0.01 0.02 64 8 -0.03 0.01 -0.04 0.01 -0.01 0.03 -0.02 0.02 -0.07 65 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 66 1 -0.03 -0.03 -0.03 0.02 0.02 0.01 -0.03 -0.05 -0.03 67 1 -0.02 -0.04 -0.03 0.01 0.03 0.02 -0.03 -0.08 -0.04 68 1 -0.02 0.12 0.00 0.01 -0.05 0.00 -0.03 0.11 0.00 69 6 0.00 -0.02 -0.07 0.00 0.00 -0.01 -0.01 0.02 0.06 70 6 0.03 -0.01 0.06 0.01 0.00 0.02 -0.04 0.01 -0.08 71 6 0.03 -0.01 -0.02 0.01 0.00 -0.01 -0.04 0.01 0.03 72 6 0.02 0.03 0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 73 6 0.07 -0.02 -0.06 0.01 -0.01 0.00 -0.07 0.04 0.02 74 1 0.02 -0.02 -0.08 0.02 0.00 -0.02 -0.07 0.01 0.09 75 1 0.06 -0.04 -0.11 0.02 -0.01 -0.04 -0.08 0.05 0.15 76 1 0.02 0.10 0.02 0.00 0.02 0.00 -0.03 -0.13 -0.01 77 1 0.12 -0.07 -0.08 0.02 -0.02 -0.01 -0.10 0.08 0.05 78 1 0.00 0.04 0.07 0.00 0.01 0.03 0.01 -0.05 -0.10 79 8 -0.08 0.00 0.02 -0.02 0.00 0.00 0.08 -0.01 0.00 80 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 81 1 0.05 0.03 -0.05 0.01 0.01 -0.02 -0.05 -0.04 0.06 82 8 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.01 83 1 -0.04 -0.06 -0.01 -0.01 -0.02 0.00 0.05 0.08 0.01 84 8 -0.02 0.01 0.03 0.00 0.00 0.00 0.02 -0.01 -0.02 85 1 -0.01 0.03 0.01 -0.01 -0.02 0.01 0.02 0.02 -0.02 86 6 0.03 0.01 0.04 0.00 0.00 0.01 -0.02 0.00 -0.03 87 8 -0.04 0.00 0.04 -0.01 0.00 0.01 0.03 0.00 -0.04 88 8 0.03 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 89 1 0.04 -0.06 -0.02 0.02 -0.03 0.01 -0.08 0.09 -0.01 112 113 114 A A A Frequencies -- 882.4114 890.0671 900.2617 Red. masses -- 3.5160 4.1278 3.7950 Frc consts -- 1.6130 1.9267 1.8122 IR Inten -- 19.1643 17.6374 6.6384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 6 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 -0.03 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 8 1 0.03 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 9 1 0.03 -0.07 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 10 8 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 11 8 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 12 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.04 -0.01 0.01 -0.01 -0.01 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 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.02 0.06 0.00 -0.01 -0.05 0.01 -0.02 -0.10 24 6 0.09 -0.02 -0.06 -0.06 0.00 0.04 -0.10 -0.01 0.05 25 6 -0.06 0.09 0.03 0.03 -0.06 -0.02 0.03 -0.12 -0.02 26 6 -0.04 -0.04 -0.03 0.02 0.03 0.02 0.02 0.07 0.04 27 6 0.09 0.09 -0.08 -0.04 -0.04 0.03 -0.03 -0.05 0.02 28 1 -0.01 0.06 0.07 0.00 -0.05 -0.05 -0.03 -0.08 -0.08 29 1 -0.18 0.12 0.09 0.11 -0.09 -0.07 0.18 -0.15 -0.12 30 1 -0.19 -0.19 -0.05 0.11 0.11 0.03 0.14 0.18 0.06 31 1 0.13 0.20 -0.02 -0.04 -0.11 0.01 0.01 -0.18 0.00 32 1 0.19 -0.16 -0.14 -0.14 0.09 0.08 -0.24 0.13 0.11 33 8 -0.06 -0.05 -0.02 0.03 0.04 0.03 0.04 0.08 0.08 34 8 0.07 -0.02 -0.01 -0.03 0.01 -0.01 -0.05 0.00 -0.04 35 8 0.00 -0.02 0.04 0.00 0.01 -0.03 0.00 0.02 -0.04 36 1 0.01 -0.02 -0.02 -0.01 0.02 -0.01 -0.01 0.05 -0.03 37 8 0.01 -0.03 0.05 -0.01 0.01 -0.02 -0.01 0.02 -0.03 38 1 -0.01 0.03 -0.01 0.02 -0.03 0.01 0.05 -0.06 0.03 39 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.05 -0.03 0.00 40 8 0.04 0.02 -0.03 -0.02 -0.01 0.02 -0.04 -0.03 0.03 41 8 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 42 6 0.00 -0.03 -0.02 0.00 0.03 0.01 0.00 0.05 0.03 43 1 -0.03 -0.09 -0.03 0.02 0.06 0.02 0.03 0.10 0.03 44 1 -0.01 -0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.00 45 1 -0.01 0.00 0.01 0.01 0.01 -0.01 0.01 0.02 0.00 46 6 -0.10 -0.04 -0.04 0.03 -0.03 -0.09 0.06 -0.04 -0.08 47 6 0.11 -0.02 0.12 -0.06 -0.04 0.11 0.10 0.02 0.03 48 6 -0.04 -0.11 0.00 -0.02 0.00 0.00 -0.07 -0.06 -0.02 49 6 -0.02 0.10 0.01 0.05 0.05 0.04 -0.03 0.06 0.02 50 6 0.00 -0.02 0.03 -0.01 -0.06 0.03 0.06 -0.11 0.13 51 1 -0.15 -0.12 -0.06 0.06 -0.03 -0.06 0.08 -0.05 -0.06 52 1 -0.20 -0.15 -0.13 -0.13 -0.02 -0.07 -0.19 -0.08 -0.07 53 1 -0.14 0.24 0.01 0.08 0.07 0.01 -0.14 0.23 -0.02 54 1 0.00 -0.10 0.02 -0.07 -0.22 0.02 0.07 -0.31 0.10 55 1 0.27 0.15 0.21 0.01 -0.03 0.11 0.19 0.13 0.08 56 8 -0.02 0.08 0.01 0.02 0.02 0.03 -0.06 0.06 0.01 57 8 0.05 0.00 0.00 -0.06 0.03 -0.09 0.08 -0.02 0.03 58 8 0.02 0.01 -0.06 0.01 0.00 -0.04 0.01 0.01 -0.02 59 1 0.04 0.05 -0.09 0.00 -0.02 0.00 0.02 0.02 0.02 60 8 0.00 0.00 -0.02 0.00 0.01 -0.03 0.02 0.02 -0.07 61 1 -0.05 -0.07 0.10 0.00 -0.01 -0.01 0.02 -0.02 0.02 62 6 -0.02 -0.02 -0.01 -0.07 0.00 0.03 -0.07 -0.02 0.03 63 8 0.03 -0.02 0.03 0.04 -0.02 0.03 0.04 -0.02 0.02 64 8 -0.01 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.01 -0.03 65 6 0.01 0.05 0.01 0.01 0.03 0.01 0.01 0.04 0.01 66 1 -0.01 0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.02 -0.01 67 1 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 68 1 0.00 0.09 0.01 -0.01 0.11 0.00 -0.01 0.10 0.01 69 6 0.00 0.04 0.09 0.18 -0.08 0.18 -0.11 0.08 -0.04 70 6 -0.03 0.02 -0.04 0.00 0.03 0.07 0.00 -0.01 -0.04 71 6 0.00 -0.02 0.03 0.13 -0.07 -0.01 -0.07 0.03 0.01 72 6 -0.06 -0.05 -0.03 -0.03 0.02 -0.05 -0.02 -0.04 0.01 73 6 -0.05 0.05 0.02 0.02 0.04 0.02 -0.03 -0.01 0.01 74 1 -0.03 0.05 0.12 0.40 -0.10 0.00 -0.24 0.11 0.07 75 1 -0.03 0.00 0.11 0.14 -0.14 -0.12 -0.08 0.08 0.09 76 1 -0.09 -0.18 -0.03 -0.07 -0.05 0.00 0.00 -0.05 -0.02 77 1 -0.08 0.10 0.06 -0.14 0.22 0.11 0.04 -0.10 -0.03 78 1 -0.01 -0.01 -0.05 -0.11 0.15 0.12 0.06 -0.09 -0.07 79 8 0.04 -0.01 -0.01 -0.08 0.07 -0.03 0.06 -0.04 0.01 80 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.02 0.03 0.03 0.07 -0.07 -0.02 -0.04 0.04 82 8 0.01 0.02 0.00 -0.03 -0.03 -0.03 0.02 0.03 0.02 83 1 0.03 0.05 0.00 -0.10 -0.12 -0.03 0.08 0.08 0.02 84 8 0.03 -0.01 -0.02 0.00 -0.01 0.02 0.02 0.00 -0.03 85 1 -0.06 -0.08 0.08 -0.06 -0.03 0.09 -0.01 -0.05 0.00 86 6 -0.04 0.00 -0.04 -0.14 0.09 -0.10 0.06 -0.05 0.03 87 8 0.05 0.00 -0.06 0.06 0.00 -0.05 0.00 0.01 -0.01 88 8 -0.03 -0.03 0.02 -0.01 -0.06 0.03 -0.01 0.02 -0.01 89 1 -0.01 0.03 0.03 0.18 -0.17 0.15 -0.08 0.09 -0.06 115 116 117 A A A Frequencies -- 916.5594 930.8218 933.8574 Red. masses -- 3.9059 3.2880 3.5200 Frc consts -- 1.9333 1.6785 1.8086 IR Inten -- 18.5133 3.9253 14.7244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 -0.02 0.01 0.00 0.01 2 6 0.00 0.01 0.00 -0.02 0.05 0.02 0.01 -0.04 0.02 3 6 -0.01 0.00 0.01 0.21 -0.02 -0.07 -0.01 0.00 -0.01 4 6 0.00 -0.01 0.00 -0.06 0.12 -0.05 -0.01 0.01 0.00 5 6 0.00 0.00 -0.01 -0.22 -0.07 0.15 0.03 -0.01 0.00 6 1 -0.02 -0.01 0.01 0.53 -0.16 -0.04 0.01 0.02 0.00 7 1 0.01 0.00 0.00 0.07 0.17 -0.21 -0.05 -0.01 0.03 8 1 0.00 0.01 -0.02 -0.13 -0.26 0.42 0.03 -0.01 -0.01 9 1 -0.03 0.02 0.00 -0.16 0.16 -0.04 0.09 -0.07 0.01 10 8 0.00 0.00 0.01 0.12 -0.03 -0.04 -0.03 0.02 -0.03 11 8 0.00 0.00 -0.02 -0.09 0.01 0.01 0.01 0.01 0.05 12 8 0.00 -0.01 0.00 -0.02 -0.04 -0.02 0.00 0.02 0.01 13 1 -0.02 0.02 -0.03 -0.02 0.18 0.20 0.04 -0.06 0.03 14 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 23 6 -0.01 -0.01 0.05 0.06 -0.03 0.04 0.01 0.05 -0.06 24 6 0.00 0.03 0.02 0.00 -0.01 -0.02 0.03 -0.06 -0.11 25 6 -0.01 0.04 0.02 0.00 -0.01 0.00 0.03 -0.04 -0.06 26 6 0.04 -0.04 -0.04 -0.02 0.03 0.00 -0.10 0.05 0.08 27 6 -0.03 0.02 0.04 0.00 0.01 -0.02 0.07 -0.05 -0.10 28 1 0.05 0.01 0.02 0.09 -0.07 0.02 -0.12 0.08 0.02 29 1 -0.09 0.06 0.05 0.03 -0.01 -0.01 0.17 -0.08 -0.07 30 1 0.05 -0.04 -0.03 -0.02 0.02 0.01 -0.17 0.00 0.05 31 1 -0.11 0.12 0.03 0.03 0.04 0.00 0.24 -0.28 -0.09 32 1 0.01 0.04 0.03 0.02 -0.02 -0.02 0.13 -0.18 -0.18 33 8 0.00 -0.05 -0.07 -0.01 0.01 0.00 -0.02 0.07 0.12 34 8 0.00 0.02 0.05 0.01 0.00 0.00 0.00 -0.01 -0.01 35 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.05 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.09 37 8 0.00 0.00 0.02 0.00 -0.01 0.01 0.01 0.01 -0.04 38 1 -0.04 0.04 -0.02 0.06 -0.02 0.02 0.08 -0.06 0.03 39 6 -0.01 0.02 0.00 -0.03 0.01 -0.02 -0.01 -0.02 0.00 40 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 41 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.01 42 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 44 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 45 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.02 0.02 46 6 0.00 -0.01 -0.10 -0.01 0.00 0.00 0.01 -0.04 -0.01 47 6 -0.01 -0.11 -0.05 0.00 0.00 0.01 -0.03 0.04 0.10 48 6 -0.02 -0.06 -0.02 0.00 0.00 0.00 0.04 0.01 0.05 49 6 0.12 0.09 0.08 0.00 0.00 0.00 -0.04 -0.03 -0.05 50 6 -0.07 -0.05 -0.09 0.00 0.01 0.00 -0.01 0.09 0.01 51 1 0.11 -0.03 -0.01 -0.01 -0.01 0.00 -0.04 -0.09 -0.04 52 1 -0.24 -0.08 -0.10 0.01 0.00 0.00 0.17 0.01 0.04 53 1 0.19 0.02 0.05 0.00 -0.01 0.00 -0.06 -0.03 -0.02 54 1 -0.28 -0.25 -0.07 0.00 0.03 0.00 0.06 0.26 0.02 55 1 -0.02 -0.17 -0.08 0.01 0.00 0.01 0.09 0.09 0.13 56 8 0.03 0.13 0.12 0.00 0.00 0.00 0.02 -0.06 -0.02 57 8 -0.06 0.01 -0.09 0.00 0.00 -0.01 -0.04 0.00 -0.09 58 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.05 59 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 -0.10 60 8 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.04 61 1 -0.05 -0.04 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.04 62 6 -0.05 -0.04 0.02 0.00 0.00 0.00 -0.04 0.01 0.01 63 8 0.03 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.01 64 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 65 6 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.02 0.01 66 1 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 67 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 68 1 0.00 0.06 0.01 0.00 0.01 0.00 -0.01 0.07 0.00 69 6 -0.06 0.03 -0.04 0.00 0.00 0.00 -0.03 0.02 0.03 70 6 0.05 -0.04 0.07 0.00 0.00 0.01 0.04 -0.04 0.06 71 6 -0.05 0.07 -0.09 0.00 0.01 -0.01 -0.05 0.06 -0.08 72 6 0.09 0.06 0.11 0.01 0.00 0.01 0.09 0.04 0.09 73 6 -0.03 -0.12 0.11 0.00 -0.01 0.01 -0.05 -0.10 0.06 74 1 0.02 0.08 -0.07 0.01 0.01 0.00 0.05 0.08 0.01 75 1 0.01 0.09 -0.19 0.00 0.01 -0.01 0.00 0.08 -0.15 76 1 0.21 0.33 0.01 0.02 0.03 0.00 0.18 0.27 0.02 77 1 -0.13 -0.27 -0.06 -0.01 -0.02 -0.01 -0.14 -0.21 -0.07 78 1 0.05 -0.06 0.08 0.00 0.00 0.01 0.04 -0.05 0.06 79 8 0.02 0.04 -0.04 0.00 0.00 0.00 0.02 0.04 -0.04 80 8 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 81 1 0.04 0.00 -0.03 0.00 0.00 0.00 0.03 0.01 -0.03 82 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 83 1 -0.02 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.04 0.01 84 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 85 1 0.10 -0.05 -0.19 0.01 -0.01 -0.01 0.07 -0.09 -0.14 86 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 87 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 88 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 89 1 0.03 -0.03 0.00 0.00 0.00 0.00 0.03 -0.03 0.02 118 119 120 A A A Frequencies -- 943.2291 956.3355 961.0546 Red. masses -- 3.2708 4.0935 4.5584 Frc consts -- 1.7145 2.2058 2.4806 IR Inten -- 50.6269 70.6952 32.5377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.02 -0.03 0.05 -0.04 0.06 -0.12 2 6 0.00 0.03 -0.03 -0.03 0.00 0.07 0.04 0.00 -0.14 3 6 -0.01 0.00 0.01 0.03 -0.03 0.03 -0.04 0.06 -0.07 4 6 0.02 -0.03 0.01 -0.05 0.08 -0.03 0.11 -0.16 0.06 5 6 -0.02 0.02 -0.01 0.06 -0.05 0.02 -0.15 0.10 -0.01 6 1 -0.08 0.02 -0.01 0.21 -0.14 0.05 -0.40 0.28 -0.10 7 1 0.05 -0.01 -0.01 -0.09 0.06 -0.02 0.22 -0.11 0.03 8 1 -0.04 0.04 -0.04 0.10 -0.08 0.12 -0.24 0.15 -0.21 9 1 -0.07 0.04 -0.01 0.00 0.03 0.01 -0.09 -0.03 -0.03 10 8 0.03 -0.02 0.04 -0.06 0.04 -0.06 0.16 -0.09 0.12 11 8 -0.01 -0.01 -0.04 0.06 0.01 -0.02 -0.14 0.01 0.02 12 8 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 13 1 -0.02 0.03 -0.02 -0.03 0.05 -0.03 0.02 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 15 1 0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 0.04 0.06 16 6 0.00 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.08 -0.05 17 8 0.00 0.00 0.01 0.01 0.00 -0.04 -0.01 -0.01 0.09 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 19 6 0.00 -0.01 0.00 -0.02 0.02 0.02 0.04 -0.05 -0.04 20 1 0.00 -0.01 -0.01 -0.02 0.04 0.05 0.06 -0.09 -0.12 21 1 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 0.03 -0.01 22 1 0.00 0.00 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.08 23 6 -0.01 -0.07 0.02 -0.01 0.16 0.05 0.08 0.09 0.04 24 6 -0.01 0.04 0.11 -0.09 -0.04 0.14 -0.04 -0.05 0.03 25 6 -0.04 0.03 0.06 0.07 0.05 0.06 0.04 0.02 0.01 26 6 0.07 -0.03 -0.07 0.04 -0.06 0.01 -0.02 -0.01 0.02 27 6 -0.06 0.07 0.08 -0.02 -0.13 0.04 0.05 -0.05 0.00 28 1 0.10 -0.15 -0.05 0.02 0.40 0.06 0.08 0.20 0.05 29 1 -0.19 0.07 0.07 0.19 0.02 -0.01 0.17 -0.01 -0.04 30 1 0.13 0.01 -0.05 0.02 -0.06 -0.02 -0.08 -0.06 0.00 31 1 -0.21 0.30 0.08 0.00 -0.33 -0.01 0.19 -0.18 0.02 32 1 -0.12 0.16 0.17 -0.25 0.13 0.22 -0.08 -0.04 0.03 33 8 0.02 -0.05 -0.09 0.03 -0.04 -0.06 -0.01 0.00 0.01 34 8 0.01 -0.02 -0.05 0.00 0.00 -0.03 0.00 0.01 0.00 35 8 0.00 0.01 -0.05 0.00 0.01 -0.08 0.00 0.00 -0.02 36 1 0.01 0.05 -0.11 -0.03 -0.01 0.06 -0.02 -0.03 0.07 37 8 0.00 -0.02 0.04 -0.01 0.03 -0.05 0.00 0.01 -0.02 38 1 -0.07 0.04 -0.01 -0.02 0.06 -0.07 -0.01 0.02 -0.03 39 6 0.03 0.00 0.00 -0.10 0.09 0.06 -0.09 0.05 0.02 40 8 -0.03 -0.03 0.01 0.10 0.13 -0.04 0.06 0.08 -0.02 41 8 0.02 0.02 -0.02 -0.04 -0.05 0.04 -0.02 -0.04 0.03 42 6 0.00 0.03 0.02 -0.02 -0.18 -0.09 -0.01 -0.11 -0.05 43 1 0.02 0.08 0.02 -0.07 -0.28 -0.10 -0.04 -0.17 -0.06 44 1 0.01 0.00 -0.02 -0.04 -0.09 0.01 -0.03 -0.05 0.01 45 1 0.01 0.00 -0.02 -0.05 -0.07 0.01 -0.03 -0.04 0.01 46 6 -0.03 -0.07 0.06 0.00 -0.04 0.02 0.00 -0.02 0.00 47 6 -0.03 0.10 0.11 -0.01 0.04 0.01 0.00 0.00 -0.02 48 6 0.03 0.00 0.05 0.00 -0.01 0.01 0.00 -0.01 0.00 49 6 -0.06 0.00 -0.05 -0.01 0.01 0.00 0.00 0.01 0.00 50 6 0.09 0.04 0.05 0.05 0.00 0.03 0.01 0.01 0.00 51 1 -0.15 -0.14 -0.01 -0.03 -0.07 0.00 0.00 -0.04 0.00 52 1 0.17 0.01 0.06 0.03 -0.01 0.01 0.01 -0.01 0.00 53 1 -0.16 0.12 -0.04 -0.06 0.08 -0.01 0.00 0.01 0.00 54 1 0.30 0.20 0.03 0.13 0.01 0.01 0.02 0.03 0.00 55 1 0.11 0.22 0.17 0.01 0.07 0.03 -0.02 0.00 -0.02 56 8 -0.01 -0.09 -0.09 -0.01 -0.02 -0.03 0.00 0.01 0.00 57 8 -0.01 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 58 8 0.01 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.01 59 1 0.01 0.01 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.01 60 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 -0.01 0.06 0.00 0.00 0.00 -0.02 -0.01 -0.01 62 6 -0.01 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 63 8 0.02 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 64 8 -0.03 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 65 6 0.01 0.04 0.01 0.00 0.03 0.01 0.00 0.03 0.00 66 1 -0.02 0.00 -0.02 -0.01 0.01 0.00 0.00 0.01 0.00 67 1 -0.01 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 68 1 -0.01 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 69 6 -0.02 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 70 6 0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 0.00 71 6 -0.03 0.04 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 72 6 0.05 0.02 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 73 6 -0.03 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 74 1 0.02 0.07 0.04 0.00 0.01 0.01 0.00 -0.02 -0.02 75 1 -0.01 0.05 -0.08 0.00 0.00 0.00 0.00 -0.01 0.01 76 1 0.10 0.15 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 77 1 -0.07 -0.13 -0.06 0.01 -0.01 0.00 0.00 0.02 0.02 78 1 0.03 -0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 79 8 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 -0.02 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 0.00 85 1 0.02 -0.10 -0.06 -0.01 -0.02 0.01 -0.01 0.00 0.01 86 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 962.7365 981.2900 998.1884 Red. masses -- 4.0108 3.7696 3.4001 Frc consts -- 2.1902 2.1387 1.9960 IR Inten -- 21.3321 3.7503 102.5629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.00 -0.01 25 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 28 1 0.02 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 32 1 -0.03 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 33 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 34 8 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 35 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 44 1 -0.01 -0.01 0.00 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 -0.01 0.17 0.01 -0.01 -0.04 0.01 0.00 -0.01 0.01 47 6 0.02 -0.04 0.14 -0.08 -0.01 -0.07 0.01 -0.02 -0.03 48 6 -0.06 0.07 0.01 0.01 0.00 -0.04 0.00 0.01 -0.02 49 6 -0.02 -0.03 0.03 0.05 -0.01 0.00 0.00 -0.01 0.00 50 6 -0.04 -0.11 0.05 0.01 0.04 -0.03 0.01 0.00 -0.01 51 1 0.00 0.35 -0.03 0.00 -0.08 0.02 0.00 0.00 0.01 52 1 -0.21 0.05 -0.07 0.06 0.01 0.01 0.00 0.01 0.00 53 1 0.03 -0.07 0.01 0.07 -0.04 0.00 0.02 -0.03 0.00 54 1 -0.14 -0.38 0.03 0.03 0.13 -0.02 0.02 0.04 0.00 55 1 0.17 0.05 0.20 -0.24 -0.12 -0.12 -0.06 -0.03 -0.04 56 8 -0.01 -0.05 -0.03 0.01 0.03 0.01 -0.01 0.02 -0.01 57 8 0.01 0.00 -0.03 0.01 0.00 0.03 0.00 -0.01 0.03 58 8 0.01 -0.01 -0.07 -0.01 0.00 0.05 -0.01 0.00 0.02 59 1 0.01 -0.02 0.10 -0.03 -0.03 0.03 0.00 0.00 0.03 60 8 0.02 0.02 -0.05 -0.01 -0.01 0.03 0.00 0.00 0.01 61 1 0.03 0.03 -0.07 0.00 0.02 -0.04 0.00 0.01 -0.02 62 6 0.14 0.09 0.02 -0.03 -0.04 -0.02 0.00 -0.01 -0.01 63 8 -0.08 0.15 -0.05 0.02 -0.06 0.01 0.00 -0.01 0.00 64 8 0.03 -0.06 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 65 6 -0.02 -0.21 -0.04 0.00 0.08 0.01 0.00 0.01 0.00 66 1 0.03 -0.10 0.03 0.00 0.05 0.00 0.00 0.01 0.00 67 1 0.03 -0.08 0.02 -0.01 0.04 0.00 0.00 0.01 0.00 68 1 0.01 -0.31 -0.03 0.00 0.08 0.01 0.00 0.01 0.00 69 6 -0.01 0.07 0.09 0.07 0.17 0.13 -0.01 0.13 0.08 70 6 0.04 -0.05 0.02 0.09 -0.14 0.01 -0.10 0.25 -0.02 71 6 -0.06 0.04 -0.02 -0.14 0.01 0.04 0.14 0.05 -0.14 72 6 0.02 -0.01 0.05 -0.07 -0.03 0.03 0.05 -0.04 0.05 73 6 0.01 -0.04 -0.02 0.13 0.01 -0.09 0.04 -0.04 -0.05 74 1 -0.01 0.17 0.17 0.03 0.33 0.29 -0.32 0.12 0.33 75 1 -0.03 0.06 -0.07 -0.10 0.05 0.03 0.15 0.06 -0.17 76 1 0.07 0.10 -0.01 -0.02 0.04 -0.02 0.04 0.05 0.08 77 1 0.03 -0.21 -0.15 0.33 -0.30 -0.27 0.14 -0.34 -0.27 78 1 0.07 -0.06 -0.01 0.20 -0.15 -0.09 -0.18 0.20 0.09 79 8 -0.02 -0.02 -0.02 -0.14 -0.09 0.02 0.05 -0.14 0.05 80 8 0.00 0.01 -0.01 0.02 0.05 -0.04 -0.04 -0.06 0.05 81 1 0.01 0.00 -0.01 0.02 -0.02 0.02 0.03 0.07 -0.10 82 8 0.02 0.01 0.01 0.04 0.04 0.03 -0.02 -0.04 -0.03 83 1 0.05 0.05 0.02 0.19 0.18 0.04 -0.31 -0.29 -0.06 84 8 0.01 0.00 -0.01 0.05 0.00 -0.04 -0.04 0.01 0.04 85 1 0.07 0.03 -0.10 0.03 0.02 0.01 0.02 0.04 -0.05 86 6 -0.04 0.01 -0.02 -0.08 0.02 -0.02 -0.04 0.02 -0.01 87 8 0.04 0.00 -0.04 0.07 0.01 -0.07 0.03 -0.01 -0.06 88 8 -0.02 -0.03 0.01 -0.04 -0.05 0.01 -0.02 -0.02 0.01 89 1 0.00 0.02 -0.01 -0.02 0.08 -0.05 -0.02 0.02 0.06 124 125 126 A A A Frequencies -- 1008.8077 1026.8879 1034.5173 Red. masses -- 3.9994 4.1047 3.5890 Frc consts -- 2.3980 2.5502 2.2631 IR Inten -- 116.5186 291.1953 11.5441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.11 -0.03 -0.01 0.07 0.00 0.00 0.01 2 6 -0.05 0.03 -0.14 0.08 0.00 -0.05 0.05 0.00 -0.01 3 6 -0.06 -0.01 0.11 -0.08 0.00 0.05 -0.02 -0.01 0.01 4 6 0.12 0.14 -0.02 0.07 0.09 0.01 0.01 0.03 0.01 5 6 -0.08 -0.05 0.01 -0.04 -0.02 -0.02 0.00 -0.01 -0.01 6 1 -0.19 0.04 0.08 -0.31 0.11 0.02 -0.08 0.02 0.00 7 1 0.30 0.21 -0.22 0.19 0.14 -0.11 0.03 0.04 -0.02 8 1 -0.07 0.19 -0.01 -0.05 0.16 -0.07 0.01 0.02 0.00 9 1 -0.19 0.13 -0.18 0.24 -0.01 -0.11 0.11 -0.01 -0.02 10 8 0.07 -0.02 0.05 0.06 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 -0.01 -0.06 -0.01 0.00 0.11 -0.01 0.00 0.04 12 8 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.05 -0.07 -0.14 0.01 -0.09 -0.06 0.02 -0.04 0.02 14 8 -0.01 -0.06 -0.07 -0.01 -0.04 -0.06 0.00 -0.01 -0.02 15 1 -0.01 0.14 0.31 -0.01 0.09 0.20 0.00 0.01 0.04 16 6 0.04 -0.09 0.09 0.03 -0.08 0.09 0.01 -0.02 0.02 17 8 0.04 -0.03 -0.11 0.04 -0.04 -0.10 0.01 -0.01 -0.02 18 8 0.00 0.03 -0.04 -0.01 0.03 -0.02 0.00 0.01 0.00 19 6 -0.06 0.08 0.06 -0.05 0.07 0.06 -0.01 0.02 0.02 20 1 -0.06 0.11 0.13 -0.04 0.09 0.11 -0.01 0.02 0.02 21 1 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 0.00 0.01 22 1 -0.04 0.05 0.09 -0.04 0.05 0.09 -0.01 0.01 0.02 23 6 -0.03 0.09 -0.13 0.01 -0.10 0.14 0.08 -0.01 0.03 24 6 0.05 -0.02 0.00 -0.15 0.00 -0.07 0.14 -0.03 0.12 25 6 -0.03 0.02 -0.02 0.05 0.00 0.03 0.07 0.00 0.04 26 6 0.02 -0.05 -0.01 -0.02 0.03 0.00 -0.11 -0.01 -0.02 27 6 0.12 0.04 0.16 -0.10 -0.04 -0.17 -0.06 0.03 -0.06 28 1 0.00 0.03 -0.14 -0.04 0.01 0.17 0.06 -0.01 0.04 29 1 -0.18 0.04 -0.01 0.31 -0.05 0.00 0.12 0.00 0.00 30 1 0.02 -0.03 -0.03 -0.14 -0.09 -0.02 -0.18 -0.04 -0.05 31 1 0.24 -0.03 0.19 -0.17 0.09 -0.16 -0.10 0.07 -0.07 32 1 0.06 -0.16 -0.10 -0.09 0.18 0.08 0.02 -0.02 0.10 33 8 -0.04 -0.03 0.07 0.07 0.07 -0.06 -0.03 -0.02 -0.03 34 8 -0.03 0.01 -0.01 0.09 -0.04 0.03 -0.04 0.00 -0.11 35 8 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 0.02 -0.06 36 1 0.01 0.01 -0.03 -0.03 -0.01 0.08 -0.03 -0.10 0.13 37 8 0.00 0.02 -0.01 0.01 -0.02 0.02 0.01 -0.02 0.02 38 1 0.00 0.04 -0.04 -0.05 0.00 0.01 -0.06 0.04 -0.02 39 6 0.04 -0.02 0.05 -0.04 0.01 -0.06 -0.03 0.01 -0.02 40 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.03 -0.01 41 8 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 42 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.04 0.01 43 1 0.00 -0.03 -0.01 0.01 0.04 0.01 -0.01 -0.01 0.00 44 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.01 45 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.03 0.02 46 6 0.01 0.00 0.00 -0.05 0.01 -0.01 0.08 -0.01 -0.10 47 6 0.01 -0.01 -0.01 -0.03 0.01 0.04 -0.04 0.05 -0.06 48 6 0.01 0.00 0.00 -0.06 0.01 -0.01 0.13 -0.06 -0.01 49 6 -0.01 0.00 0.00 0.06 -0.03 -0.01 -0.11 0.05 0.04 50 6 0.00 -0.01 0.00 0.00 0.04 0.01 -0.11 0.02 0.09 51 1 0.02 0.00 0.00 -0.06 0.00 -0.01 0.04 -0.14 -0.09 52 1 0.02 0.00 0.01 -0.13 0.00 -0.05 0.45 -0.03 0.10 53 1 -0.01 -0.01 0.01 0.09 -0.04 -0.03 -0.26 0.22 0.05 54 1 0.00 0.00 0.00 0.01 0.07 0.01 -0.18 -0.16 0.08 55 1 -0.01 -0.01 -0.01 0.03 0.00 0.04 -0.15 -0.12 -0.14 56 8 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 -0.04 0.07 57 8 -0.01 0.00 0.00 0.04 0.00 -0.01 0.00 -0.01 0.02 58 8 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.06 59 1 0.00 0.01 -0.02 -0.01 -0.04 0.12 0.01 0.05 -0.23 60 8 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.02 0.03 -0.08 61 1 0.00 -0.02 0.05 0.02 0.08 -0.17 -0.06 -0.13 0.22 62 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.03 0.06 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 66 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 -0.01 67 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.02 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 69 6 0.01 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 70 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 72 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 73 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 74 1 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.02 0.04 75 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 76 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 77 1 0.00 -0.01 -0.01 0.00 0.03 0.03 0.03 -0.03 -0.05 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 0.01 0.00 0.00 -0.01 -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 0.00 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 -0.01 0.00 0.00 -0.01 -0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 85 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.01 -0.04 86 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.01 0.00 127 128 129 A A A Frequencies -- 1043.4698 1047.6521 1051.0873 Red. masses -- 5.9459 6.6509 3.3470 Frc consts -- 3.8144 4.3009 2.1787 IR Inten -- 851.3075 43.9134 72.0910 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.06 0.02 -0.04 0.00 0.00 0.00 2 6 0.08 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 3 6 -0.02 0.01 0.01 0.04 0.03 0.01 -0.02 0.01 -0.01 4 6 0.07 0.13 0.12 0.13 0.26 0.29 0.02 -0.01 -0.01 5 6 0.01 -0.03 -0.01 0.05 -0.08 0.01 -0.02 0.00 0.00 6 1 -0.25 0.07 -0.02 -0.29 0.02 -0.06 -0.05 0.03 -0.01 7 1 0.12 0.15 0.04 0.17 0.25 0.21 0.04 0.00 -0.02 8 1 0.06 -0.04 0.09 0.17 -0.19 0.27 -0.04 0.03 -0.02 9 1 0.17 -0.05 0.01 -0.07 -0.02 0.08 0.04 -0.03 0.01 10 8 -0.04 0.01 0.01 -0.13 0.00 0.05 0.03 0.00 -0.02 11 8 -0.03 0.00 0.07 0.02 0.00 -0.03 0.00 0.00 0.03 12 8 -0.02 -0.01 -0.01 -0.04 -0.05 -0.03 0.00 0.00 0.01 13 1 -0.02 0.01 0.00 -0.04 0.10 0.11 -0.02 0.00 -0.05 14 8 -0.03 -0.08 -0.10 -0.06 -0.17 -0.22 0.00 0.00 0.00 15 1 -0.03 0.04 0.12 -0.08 0.05 0.17 0.00 0.02 0.04 16 6 0.00 0.01 -0.01 -0.02 0.11 -0.13 0.00 -0.01 0.01 17 8 -0.01 0.01 0.01 -0.09 0.09 0.15 0.01 -0.01 -0.02 18 8 0.00 0.00 0.00 0.03 -0.05 0.02 0.00 0.01 0.00 19 6 0.01 -0.01 -0.01 0.08 -0.11 -0.11 -0.01 0.01 0.01 20 1 0.00 -0.01 0.00 0.04 -0.11 -0.11 -0.01 0.01 0.01 21 1 0.00 -0.01 -0.01 0.01 -0.02 -0.06 0.00 0.00 0.01 22 1 0.01 -0.01 -0.01 0.07 -0.07 -0.12 -0.01 0.01 0.01 23 6 0.08 -0.01 0.05 -0.04 -0.02 -0.02 -0.05 -0.08 0.02 24 6 0.15 0.08 0.09 -0.05 -0.02 -0.04 0.02 0.07 -0.02 25 6 0.01 -0.06 -0.02 -0.01 0.01 0.01 -0.09 -0.05 -0.05 26 6 -0.01 0.05 0.06 0.00 0.00 -0.02 0.10 0.08 0.06 27 6 -0.05 -0.04 -0.14 0.02 0.01 0.04 0.03 -0.06 -0.07 28 1 -0.04 0.06 0.13 -0.01 -0.06 -0.04 -0.13 -0.07 0.07 29 1 -0.04 -0.04 0.01 0.00 0.01 0.00 -0.20 -0.02 0.03 30 1 0.12 0.11 0.12 -0.02 -0.01 -0.03 0.25 0.13 0.15 31 1 -0.08 -0.14 -0.19 -0.02 0.02 0.03 0.05 -0.12 -0.08 32 1 0.00 0.06 0.04 0.01 0.00 -0.01 0.08 0.06 -0.02 33 8 -0.07 -0.07 -0.02 0.03 0.02 0.00 -0.02 -0.02 -0.02 34 8 -0.15 0.08 0.05 0.06 -0.03 -0.02 -0.01 0.01 0.07 35 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.04 36 1 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.05 0.10 -0.23 37 8 0.00 0.01 -0.03 0.00 -0.01 0.01 -0.01 0.02 -0.04 38 1 0.00 -0.12 0.11 0.01 0.04 -0.04 0.08 -0.18 0.15 39 6 -0.05 0.02 -0.03 0.02 -0.01 0.01 0.01 0.03 0.01 40 8 0.01 -0.04 -0.02 0.00 0.04 0.02 0.01 0.08 0.04 41 8 0.01 -0.01 0.01 0.00 0.00 -0.01 0.02 0.01 -0.01 42 6 0.01 0.04 0.01 -0.01 -0.04 -0.01 -0.03 -0.09 -0.02 43 1 -0.01 -0.02 0.00 0.01 0.02 0.00 0.02 0.04 0.00 44 1 0.00 0.03 0.01 0.00 -0.03 -0.01 0.01 -0.08 -0.04 45 1 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.02 -0.07 -0.05 46 6 0.05 -0.05 0.17 -0.03 0.03 -0.07 -0.04 0.03 0.03 47 6 0.20 -0.10 -0.06 -0.10 0.05 0.04 -0.11 0.13 0.00 48 6 0.03 0.04 0.04 -0.02 -0.02 -0.02 0.04 -0.08 0.00 49 6 -0.06 0.02 -0.02 0.03 -0.01 0.01 -0.03 0.10 0.06 50 6 0.11 -0.13 -0.09 -0.04 0.05 0.03 0.00 -0.08 -0.11 51 1 0.13 0.17 0.15 -0.05 -0.05 -0.06 0.11 0.12 0.13 52 1 -0.17 0.04 0.03 0.06 -0.02 -0.02 0.22 -0.06 0.08 53 1 0.02 -0.11 0.01 0.00 0.04 0.00 -0.21 0.26 0.09 54 1 0.20 0.01 -0.09 -0.08 -0.02 0.03 -0.10 -0.31 -0.12 55 1 0.14 0.17 0.06 -0.06 -0.06 -0.01 -0.10 0.06 -0.02 56 8 -0.08 0.09 -0.12 0.04 -0.05 0.05 0.06 -0.09 0.03 57 8 -0.15 0.00 0.04 0.07 0.00 -0.02 0.06 -0.01 0.01 58 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 59 1 0.03 0.07 -0.09 -0.02 -0.04 0.06 0.00 0.00 -0.14 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 61 1 -0.01 -0.05 0.12 0.01 0.03 -0.06 -0.04 -0.12 0.21 62 6 0.02 -0.02 -0.06 0.00 0.01 0.02 0.04 0.01 -0.03 63 8 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.01 64 8 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 65 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 66 1 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 67 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 68 1 0.00 0.04 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 69 6 0.05 -0.03 0.02 -0.02 0.02 -0.01 -0.01 -0.01 0.01 70 6 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 71 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 72 6 0.02 0.03 0.03 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 73 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.04 74 1 0.08 0.02 0.03 -0.04 -0.01 -0.02 -0.03 0.02 0.05 75 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 76 1 0.02 0.01 0.02 -0.01 0.00 -0.01 0.02 -0.01 0.00 77 1 -0.07 -0.04 -0.07 0.04 0.02 0.04 0.03 0.00 -0.01 78 1 0.03 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 79 8 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 80 8 0.00 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.03 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 84 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 85 1 -0.01 -0.04 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 86 6 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 87 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 88 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 130 131 132 A A A Frequencies -- 1054.5874 1060.1494 1064.1210 Red. masses -- 5.5707 5.7270 5.1001 Frc consts -- 3.6503 3.7924 3.4026 IR Inten -- 197.4281 26.1754 142.7675 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 -0.02 -0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.00 7 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.01 0.01 0.01 0.00 0.00 0.08 -0.02 0.00 10 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.03 -0.01 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.01 0.03 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 -0.01 0.02 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 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 0.02 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 23 6 -0.10 -0.10 0.00 0.06 0.08 0.01 -0.01 -0.13 -0.04 24 6 -0.08 0.01 -0.08 0.01 0.01 0.02 0.20 0.05 0.09 25 6 -0.08 -0.01 0.00 0.02 0.01 -0.03 -0.03 -0.06 0.02 26 6 0.09 0.06 0.01 -0.01 -0.02 0.01 -0.02 0.06 0.04 27 6 0.03 -0.04 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.06 28 1 -0.10 -0.17 -0.01 0.04 0.20 0.04 -0.05 -0.36 -0.04 29 1 -0.09 -0.01 0.05 0.00 0.02 -0.04 -0.20 -0.02 0.06 30 1 0.12 0.04 0.05 0.04 0.01 0.02 0.07 0.11 0.09 31 1 0.02 0.01 0.00 0.01 -0.08 -0.02 -0.03 0.03 -0.08 32 1 0.01 0.08 -0.01 0.00 -0.05 -0.03 0.11 0.03 0.05 33 8 0.05 0.05 -0.01 -0.03 -0.03 0.01 -0.05 -0.04 -0.01 34 8 0.10 -0.06 -0.01 -0.06 0.04 0.06 -0.07 0.01 -0.10 35 8 -0.01 0.00 0.02 0.00 -0.01 0.02 0.00 0.02 -0.03 36 1 0.04 0.12 -0.21 0.00 -0.04 0.06 0.00 0.00 -0.07 37 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 38 1 0.05 -0.09 0.08 0.00 0.02 -0.02 0.02 -0.14 0.13 39 6 0.03 0.02 0.02 -0.03 -0.01 -0.02 0.03 0.04 0.04 40 8 0.00 0.12 0.07 0.00 -0.10 -0.05 0.01 0.16 0.08 41 8 0.02 0.02 -0.02 -0.01 -0.01 0.02 0.02 0.02 -0.02 42 6 -0.04 -0.13 -0.03 0.03 0.10 0.02 -0.05 -0.17 -0.04 43 1 0.03 0.06 0.00 -0.02 -0.05 0.00 0.04 0.06 -0.01 44 1 0.01 -0.12 -0.05 -0.01 0.09 0.04 0.01 -0.16 -0.07 45 1 -0.02 -0.09 -0.07 0.02 0.08 0.06 -0.03 -0.14 -0.10 46 6 0.03 -0.19 0.00 0.01 -0.17 0.08 0.03 0.05 -0.07 47 6 0.12 -0.07 -0.10 -0.17 0.12 0.04 -0.04 -0.07 0.07 48 6 0.08 0.00 0.00 -0.05 -0.08 0.05 -0.04 0.07 0.02 49 6 -0.05 0.06 -0.06 0.11 0.08 0.02 0.04 -0.11 -0.01 50 6 -0.04 0.02 0.04 0.01 -0.06 -0.13 -0.01 0.08 0.10 51 1 -0.10 -0.43 -0.05 0.07 -0.32 0.16 -0.11 -0.01 -0.16 52 1 0.07 0.00 0.05 -0.15 -0.07 0.04 -0.07 0.04 -0.06 53 1 -0.04 0.03 -0.04 0.16 0.03 0.03 0.16 -0.19 -0.06 54 1 0.09 0.23 0.04 0.04 0.00 -0.12 0.00 0.14 0.11 55 1 -0.01 -0.03 -0.09 -0.09 0.22 0.08 0.02 -0.09 0.06 56 8 -0.05 0.10 -0.03 0.04 -0.03 -0.04 -0.01 0.01 0.01 57 8 -0.10 0.00 0.03 0.02 0.01 -0.12 -0.02 0.02 -0.11 58 8 -0.01 0.00 0.05 0.02 0.02 -0.06 0.00 0.00 -0.03 59 1 0.02 0.07 -0.18 0.00 -0.04 -0.01 -0.01 -0.05 0.15 60 8 -0.01 0.00 0.04 -0.02 -0.01 0.01 0.00 0.00 0.01 61 1 -0.05 -0.04 0.07 -0.01 -0.04 0.09 0.07 0.09 -0.11 62 6 -0.06 0.04 0.05 -0.02 0.04 0.01 -0.02 0.00 0.03 63 8 0.04 0.24 0.06 0.02 0.17 0.04 -0.01 -0.05 -0.02 64 8 -0.02 0.02 -0.04 -0.03 0.03 -0.03 0.01 -0.01 0.00 65 6 0.02 -0.24 0.00 0.02 -0.16 0.00 -0.01 0.04 0.00 66 1 -0.06 -0.19 -0.02 -0.05 -0.15 -0.02 0.01 0.03 0.00 67 1 0.00 -0.20 -0.08 0.00 -0.15 -0.06 0.00 0.04 0.02 68 1 -0.04 0.10 -0.03 -0.03 0.09 -0.02 0.01 -0.03 0.01 69 6 0.05 -0.01 0.01 0.01 0.13 -0.10 0.01 0.09 -0.08 70 6 0.01 -0.02 0.00 -0.02 0.08 -0.04 -0.02 0.06 -0.03 71 6 0.00 0.01 0.00 0.02 -0.07 0.03 0.01 -0.06 0.02 72 6 0.00 0.02 0.03 -0.10 0.00 -0.03 -0.09 0.01 -0.01 73 6 0.00 0.00 -0.01 0.10 0.02 0.18 0.07 0.02 0.15 74 1 0.06 0.01 0.01 0.01 -0.06 -0.23 0.03 -0.07 -0.21 75 1 0.00 0.00 -0.01 0.03 -0.05 0.03 0.03 -0.04 0.00 76 1 0.01 0.00 0.02 -0.09 0.13 -0.02 -0.07 0.09 -0.02 77 1 -0.03 -0.04 -0.06 0.15 -0.01 0.17 0.06 0.00 0.13 78 1 0.02 -0.01 -0.01 -0.01 0.03 -0.02 -0.01 0.03 -0.02 79 8 -0.02 0.00 0.00 -0.02 -0.11 0.06 -0.01 -0.08 0.04 80 8 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 81 1 0.01 0.00 0.00 0.02 0.01 -0.02 0.01 0.01 -0.02 82 8 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.02 0.00 83 1 0.01 0.00 0.01 0.05 0.05 0.01 0.03 0.03 0.01 84 8 0.01 0.00 -0.01 0.04 -0.03 -0.04 0.05 -0.03 -0.03 85 1 0.01 -0.02 -0.01 -0.06 0.04 0.16 -0.01 0.08 0.09 86 6 -0.01 0.01 -0.01 0.05 -0.05 0.05 0.04 -0.04 0.03 87 8 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 88 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 89 1 0.00 0.00 -0.01 -0.01 0.02 -0.03 -0.01 0.01 -0.02 133 134 135 A A A Frequencies -- 1072.3503 1081.0775 1085.6768 Red. masses -- 3.6739 4.3937 3.2587 Frc consts -- 2.4892 3.0255 2.2631 IR Inten -- 66.4169 62.6523 42.3359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 2 6 -0.08 -0.03 0.05 0.04 0.01 -0.03 -0.05 -0.01 -0.01 3 6 -0.04 0.04 -0.02 0.01 -0.02 0.00 -0.03 0.01 0.01 4 6 0.06 -0.01 -0.02 -0.02 0.00 0.00 0.03 -0.01 -0.07 5 6 -0.04 0.00 0.03 0.01 0.00 -0.01 -0.02 -0.02 0.04 6 1 -0.04 0.04 -0.01 0.02 0.00 0.01 0.05 0.03 0.03 7 1 0.08 0.00 -0.04 -0.01 0.01 -0.01 0.07 0.01 -0.12 8 1 -0.06 0.01 0.01 0.02 -0.02 0.02 0.00 -0.07 0.09 9 1 -0.03 -0.05 0.05 0.04 0.00 -0.02 -0.06 -0.01 -0.01 10 8 0.04 0.00 -0.03 -0.02 0.00 0.02 0.00 0.00 0.00 11 8 0.03 0.00 0.01 -0.03 0.00 0.00 0.02 0.00 -0.02 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.00 -0.11 0.01 -0.01 0.01 0.01 -0.08 -0.07 14 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 0.01 15 1 0.01 0.06 0.13 0.00 -0.01 -0.03 0.02 0.07 0.14 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 17 8 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.03 0.04 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.02 -0.03 -0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.03 22 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.03 23 6 -0.04 0.08 0.09 0.03 -0.03 -0.04 -0.12 -0.07 0.04 24 6 0.04 0.06 0.02 0.11 0.06 0.05 -0.01 0.07 -0.05 25 6 -0.06 -0.06 0.08 0.05 -0.05 0.02 0.14 -0.09 0.09 26 6 0.13 -0.03 0.16 -0.05 -0.03 0.06 -0.11 -0.12 0.12 27 6 0.07 -0.02 -0.04 0.01 0.05 -0.02 0.10 0.10 0.02 28 1 -0.15 0.29 0.18 0.03 -0.17 -0.05 -0.12 -0.21 0.02 29 1 -0.37 0.02 0.10 -0.10 -0.01 0.00 0.21 -0.10 0.01 30 1 0.26 0.01 0.23 -0.02 0.01 0.06 -0.40 -0.31 0.01 31 1 0.13 -0.20 -0.07 0.00 0.03 -0.04 0.08 0.21 0.05 32 1 -0.04 0.17 0.08 0.02 0.02 -0.01 -0.06 0.21 0.04 33 8 -0.04 -0.07 -0.04 -0.06 -0.05 0.01 0.02 0.01 -0.03 34 8 0.05 -0.04 -0.04 -0.08 0.04 0.00 0.00 0.00 0.05 35 8 -0.02 0.02 -0.06 0.00 0.02 -0.04 0.00 0.05 -0.10 36 1 0.00 0.05 -0.14 -0.04 -0.10 0.17 -0.10 -0.16 0.37 37 8 -0.03 0.06 -0.12 0.00 0.01 -0.03 -0.01 0.04 -0.08 38 1 0.09 -0.19 0.12 0.00 -0.03 0.01 0.00 0.00 -0.05 39 6 -0.03 -0.01 -0.03 0.01 0.01 0.02 0.05 -0.02 0.01 40 8 -0.01 -0.13 -0.07 0.00 0.04 0.02 -0.01 0.03 0.02 41 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 -0.01 42 6 0.04 0.12 0.03 -0.01 -0.04 -0.01 -0.01 -0.03 0.00 43 1 -0.02 -0.04 0.01 0.01 0.01 0.00 0.02 0.07 0.02 44 1 -0.01 0.11 0.04 0.00 -0.04 -0.02 0.01 -0.04 -0.03 45 1 0.03 0.09 0.06 -0.01 -0.04 -0.03 0.00 -0.03 -0.04 46 6 -0.03 0.02 -0.09 0.00 -0.10 -0.01 0.01 0.00 0.05 47 6 0.00 -0.04 0.02 -0.07 0.07 0.02 0.02 0.02 -0.02 48 6 0.00 0.04 -0.03 -0.10 -0.03 -0.09 0.01 -0.02 0.03 49 6 0.00 -0.05 -0.02 0.16 -0.03 -0.04 -0.02 0.04 0.00 50 6 0.00 0.06 0.07 0.04 0.01 -0.03 -0.01 -0.04 -0.04 51 1 -0.16 -0.09 -0.15 -0.04 -0.30 0.01 0.11 0.10 0.10 52 1 0.06 0.03 -0.04 -0.37 -0.04 -0.12 0.00 -0.01 0.05 53 1 -0.01 -0.01 -0.04 0.27 -0.12 -0.05 -0.04 0.05 0.02 54 1 0.00 0.11 0.08 0.07 0.16 -0.01 -0.06 -0.09 -0.03 55 1 -0.02 -0.15 -0.03 -0.09 0.05 0.00 0.04 0.09 0.02 56 8 0.00 0.01 0.04 0.00 0.02 0.00 0.00 -0.01 -0.02 57 8 0.02 0.00 -0.01 0.15 -0.01 0.06 -0.04 0.00 0.00 58 8 -0.01 -0.01 0.02 -0.02 0.01 0.02 0.01 0.00 -0.01 59 1 -0.01 -0.01 0.05 -0.03 -0.04 0.21 0.01 0.02 -0.08 60 8 0.00 0.00 0.02 -0.03 -0.02 0.07 0.00 0.00 -0.01 61 1 0.03 0.05 -0.06 0.06 0.12 -0.15 0.00 -0.02 0.04 62 6 -0.01 0.01 0.03 -0.03 0.02 0.03 0.01 -0.01 -0.02 63 8 0.00 0.01 0.00 0.02 0.08 0.02 0.00 -0.01 0.00 64 8 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 65 6 0.00 -0.01 0.00 0.01 -0.08 0.00 0.00 0.01 0.00 66 1 0.00 -0.01 0.00 -0.03 -0.09 -0.02 0.00 0.01 0.00 67 1 0.00 0.00 0.00 -0.01 -0.08 -0.04 0.00 0.01 0.00 68 1 0.00 -0.02 0.00 -0.01 0.05 -0.01 0.00 0.01 0.00 69 6 -0.01 0.00 0.00 -0.11 -0.09 0.09 0.03 0.02 -0.01 70 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.01 0.00 71 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.10 -0.04 -0.05 -0.01 0.01 0.01 73 6 0.00 0.00 0.00 -0.04 -0.03 -0.14 0.00 0.00 0.02 74 1 -0.01 -0.01 -0.01 -0.15 0.09 0.25 0.03 -0.01 -0.04 75 1 0.00 0.00 -0.01 -0.04 0.03 0.05 0.00 0.00 -0.01 76 1 0.00 -0.01 -0.01 0.06 -0.11 -0.03 -0.01 0.02 0.01 77 1 -0.01 0.01 0.01 -0.01 0.06 -0.04 0.00 -0.02 0.00 78 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.01 0.00 0.00 79 8 0.00 0.00 0.00 0.04 0.10 -0.05 -0.01 -0.02 0.01 80 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.03 -0.02 0.03 0.01 0.00 -0.01 82 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 83 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.06 0.04 0.05 0.01 -0.01 -0.01 85 1 0.01 0.01 -0.02 -0.03 -0.08 -0.04 0.00 0.00 0.01 86 6 0.00 0.00 0.00 -0.02 0.03 -0.03 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 0.00 0.01 -0.02 0.02 0.00 0.00 -0.01 136 137 138 A A A Frequencies -- 1094.1439 1101.1150 1107.1010 Red. masses -- 4.4402 3.2652 3.1637 Frc consts -- 3.1318 2.3325 2.2846 IR Inten -- 103.3970 160.6491 8.6352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.03 0.04 -0.06 0.00 0.00 0.00 2 6 -0.14 -0.04 0.19 -0.09 -0.03 0.16 0.00 0.00 -0.01 3 6 -0.16 0.06 -0.06 0.05 0.04 -0.09 0.01 0.00 0.01 4 6 0.14 -0.03 -0.12 0.02 0.01 0.21 0.00 0.00 0.00 5 6 -0.09 -0.03 0.10 -0.04 0.06 -0.07 0.00 0.00 0.00 6 1 -0.22 0.06 -0.07 0.02 -0.13 -0.11 0.02 0.00 0.01 7 1 0.24 0.02 -0.21 -0.20 -0.09 0.45 -0.01 0.00 0.00 8 1 -0.12 -0.05 0.07 -0.14 0.32 -0.36 0.00 0.01 -0.01 9 1 0.01 -0.15 0.24 -0.17 -0.02 0.19 -0.02 0.01 -0.01 10 8 0.08 0.00 -0.12 0.10 -0.01 -0.11 0.00 0.00 0.00 11 8 0.13 0.00 0.01 0.03 0.00 -0.03 0.00 0.00 0.00 12 8 0.02 0.02 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.12 -0.14 -0.01 0.13 0.13 0.00 0.00 0.01 14 8 0.02 0.02 -0.01 -0.03 -0.05 -0.06 0.00 0.00 0.00 15 1 0.04 0.20 0.44 -0.05 -0.13 -0.25 0.00 0.00 -0.01 16 6 -0.01 -0.02 -0.02 0.00 -0.02 0.05 0.00 0.00 0.00 17 8 -0.05 0.08 0.05 0.06 -0.08 -0.07 0.00 0.00 0.00 18 8 0.02 -0.02 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 19 6 0.03 -0.04 -0.06 -0.04 0.05 0.07 0.00 0.00 0.00 20 1 -0.03 0.03 0.05 0.03 -0.01 -0.04 0.00 0.00 0.00 21 1 0.02 -0.06 -0.05 -0.03 0.07 0.06 0.00 0.00 0.00 22 1 0.04 -0.05 -0.02 -0.05 0.05 0.04 0.00 0.00 0.00 23 6 -0.04 -0.01 0.00 -0.07 0.00 0.01 -0.02 0.00 0.01 24 6 0.06 -0.05 0.06 0.03 0.02 0.00 0.00 0.01 -0.01 25 6 -0.02 0.03 -0.06 0.03 -0.03 0.02 0.00 -0.01 0.01 26 6 -0.05 0.06 -0.13 -0.04 -0.01 -0.01 -0.01 0.02 -0.02 27 6 -0.04 -0.06 -0.01 0.05 0.01 0.04 0.02 -0.02 0.01 28 1 -0.03 0.00 -0.01 -0.05 -0.06 -0.01 -0.04 0.02 0.03 29 1 0.18 -0.01 -0.03 0.09 -0.04 0.02 0.09 -0.03 0.02 30 1 -0.08 0.05 -0.14 -0.13 -0.06 -0.04 -0.05 -0.01 -0.04 31 1 -0.02 0.04 0.05 0.10 0.05 0.09 0.04 -0.01 0.02 32 1 0.10 -0.06 0.06 0.02 0.06 0.03 -0.02 0.04 0.01 33 8 0.02 0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 34 8 -0.06 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 35 8 0.01 -0.02 0.04 0.00 0.02 -0.03 0.00 0.01 -0.01 36 1 0.03 0.03 -0.08 -0.02 -0.03 0.07 0.00 0.02 -0.02 37 8 0.02 -0.03 0.09 0.00 0.00 0.00 0.00 -0.01 0.01 38 1 -0.03 0.03 0.03 0.05 0.01 -0.01 -0.01 0.01 0.00 39 6 0.01 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 0.05 -0.02 0.03 0.02 0.00 0.02 -0.01 0.01 0.00 47 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.05 0.03 48 6 -0.04 -0.01 0.00 -0.01 -0.01 0.01 0.06 0.02 -0.03 49 6 0.03 -0.03 0.02 0.01 0.00 0.01 -0.02 0.02 -0.03 50 6 -0.02 0.01 0.00 -0.02 0.00 0.00 0.02 -0.03 0.00 51 1 0.05 -0.05 0.04 0.04 0.01 0.03 -0.01 0.07 -0.01 52 1 -0.13 -0.02 -0.02 -0.05 -0.01 0.01 0.10 0.02 -0.02 53 1 0.12 -0.11 0.01 0.04 -0.03 0.00 -0.08 0.07 -0.02 54 1 0.01 0.03 0.00 -0.02 0.00 0.00 0.02 -0.03 0.00 55 1 0.01 0.08 0.02 0.01 0.05 0.01 -0.08 -0.10 0.00 56 8 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.02 -0.01 57 8 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 -0.04 58 8 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.04 59 1 0.00 -0.02 0.08 0.00 0.00 0.01 -0.01 0.01 -0.10 60 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 61 1 0.02 0.02 -0.03 0.01 0.01 0.00 -0.02 -0.01 0.04 62 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 67 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 68 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 69 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.15 -0.01 0.08 70 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.07 71 6 0.00 0.00 0.01 0.00 0.00 0.00 0.10 -0.07 0.16 72 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 0.17 -0.11 73 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.09 -0.16 -0.01 74 1 -0.03 0.02 0.05 0.00 0.01 0.01 -0.21 0.09 0.20 75 1 0.00 0.00 0.02 0.00 0.00 0.00 0.10 -0.10 0.14 76 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.52 -0.09 77 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.11 -0.21 -0.04 78 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.21 0.07 0.05 79 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.07 0.05 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 81 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.12 -0.08 0.15 82 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.01 83 1 0.01 0.01 0.00 0.00 0.00 0.00 0.24 0.20 0.03 84 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 85 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.10 0.09 0.22 86 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.00 -0.01 0.01 0.02 139 140 141 A A A Frequencies -- 1108.8428 1110.6211 1118.9832 Red. masses -- 4.4497 3.1539 4.0309 Frc consts -- 3.2235 2.2921 2.9737 IR Inten -- 54.1275 30.6730 74.2643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.03 0.01 -0.03 2 6 0.00 0.00 -0.07 -0.01 0.00 -0.11 0.03 0.02 0.03 3 6 0.04 0.00 0.05 0.05 0.01 0.07 -0.04 -0.05 -0.06 4 6 -0.03 0.00 0.01 -0.04 -0.01 0.00 0.01 0.00 -0.01 5 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 6 1 0.10 0.02 0.06 0.14 0.03 0.08 -0.15 -0.05 -0.08 7 1 -0.07 -0.02 0.02 -0.10 -0.03 0.01 0.16 0.07 -0.09 8 1 0.02 0.02 -0.01 0.02 0.03 -0.03 0.04 -0.12 0.12 9 1 -0.03 0.06 -0.12 -0.13 0.10 -0.16 0.02 -0.04 0.11 10 8 -0.01 0.00 0.04 -0.01 0.00 0.06 -0.03 0.00 -0.01 11 8 -0.02 0.00 0.01 -0.01 0.02 0.00 -0.02 0.00 -0.02 12 8 -0.01 -0.02 -0.02 -0.01 -0.03 -0.04 0.02 0.04 0.04 13 1 -0.01 0.02 0.00 0.00 -0.01 0.04 0.03 -0.02 0.03 14 8 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 15 1 -0.01 -0.03 -0.07 -0.01 -0.02 -0.06 0.01 0.01 0.02 16 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 17 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.02 18 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 20 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 21 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.02 0.02 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 23 6 -0.05 -0.02 0.06 -0.14 0.00 0.10 0.02 0.03 -0.03 24 6 0.03 -0.07 0.02 0.09 0.04 0.01 0.00 0.12 -0.03 25 6 -0.05 0.03 -0.01 -0.02 -0.08 0.03 0.03 -0.07 0.03 26 6 0.04 0.00 0.05 -0.04 0.14 -0.14 -0.04 0.05 -0.08 27 6 0.04 -0.01 -0.01 0.14 -0.13 0.03 0.02 -0.03 0.03 28 1 -0.11 0.09 0.11 -0.31 0.18 0.22 0.01 -0.01 -0.03 29 1 -0.09 0.04 -0.02 0.38 -0.16 0.14 0.10 -0.08 0.10 30 1 0.02 -0.06 0.07 -0.24 0.00 -0.19 -0.02 0.12 -0.11 31 1 0.03 0.00 -0.01 0.26 -0.14 0.09 0.08 -0.10 0.03 32 1 0.14 -0.04 0.08 0.06 0.20 0.12 -0.09 0.12 -0.05 33 8 0.03 0.04 -0.04 0.01 0.00 -0.05 -0.05 -0.07 0.03 34 8 0.02 -0.02 -0.07 -0.04 0.01 -0.01 0.01 -0.01 0.05 35 8 -0.01 -0.01 0.01 0.00 0.03 -0.02 0.00 0.03 -0.03 36 1 0.02 0.03 -0.11 0.03 0.11 -0.22 -0.01 -0.01 0.03 37 8 -0.01 0.02 -0.03 0.02 -0.03 0.09 0.00 -0.02 0.05 38 1 0.02 -0.06 0.05 -0.02 0.01 0.05 -0.02 0.06 -0.03 39 6 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 40 8 0.00 -0.01 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 41 8 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.01 0.01 0.03 0.01 0.00 0.00 0.00 43 1 0.01 0.02 0.01 0.00 0.02 0.01 -0.01 -0.02 -0.01 44 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 46 6 0.11 -0.02 0.06 -0.01 -0.01 -0.01 -0.10 0.00 -0.09 47 6 0.06 0.11 -0.10 -0.02 -0.02 0.02 0.06 0.07 -0.02 48 6 -0.16 -0.07 0.12 0.01 0.01 -0.02 -0.06 -0.01 -0.01 49 6 0.02 -0.08 0.19 0.01 -0.01 -0.01 0.02 -0.04 0.04 50 6 -0.13 0.13 0.01 0.02 -0.01 -0.01 0.09 0.04 -0.04 51 1 0.11 -0.13 0.10 -0.02 -0.03 -0.01 -0.17 -0.12 -0.11 52 1 -0.14 -0.08 0.08 -0.02 0.01 -0.03 0.09 -0.01 -0.01 53 1 0.22 -0.27 0.15 0.02 -0.01 -0.01 -0.11 0.12 0.03 54 1 -0.16 0.06 0.01 0.03 0.02 0.00 0.05 0.00 -0.03 55 1 0.19 0.28 -0.02 -0.04 -0.03 0.01 0.12 -0.04 -0.07 56 8 0.01 -0.04 -0.01 0.00 0.01 0.00 0.03 -0.05 0.06 57 8 -0.07 0.00 0.06 0.03 0.00 -0.01 -0.03 -0.01 0.04 58 8 0.04 0.03 -0.13 -0.01 0.00 0.01 0.00 0.01 -0.01 59 1 0.02 -0.07 0.31 0.00 0.00 0.00 -0.02 -0.05 0.19 60 8 0.05 0.02 -0.12 -0.01 0.00 0.01 0.00 -0.01 -0.02 61 1 0.04 -0.01 -0.06 0.02 0.01 0.01 0.04 0.04 -0.07 62 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 63 8 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 64 8 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 65 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 66 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 67 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 68 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 69 6 0.01 0.00 0.03 0.00 0.00 -0.01 0.08 0.01 -0.03 70 6 0.00 -0.03 -0.03 0.01 0.01 0.02 -0.02 -0.07 -0.04 71 6 0.05 0.03 0.07 -0.03 0.00 -0.03 0.12 0.18 0.05 72 6 0.02 0.06 -0.03 0.01 -0.04 0.01 -0.07 0.06 0.10 73 6 0.00 -0.06 -0.03 0.00 0.03 0.00 -0.07 0.01 0.00 74 1 -0.02 0.09 0.11 0.01 -0.02 -0.02 0.11 -0.03 -0.09 75 1 0.05 0.02 0.06 -0.03 0.00 -0.02 0.20 0.26 -0.07 76 1 0.01 0.10 -0.01 0.01 -0.09 0.00 -0.17 -0.12 0.21 77 1 0.06 -0.11 -0.05 -0.02 0.06 0.03 -0.05 -0.17 -0.13 78 1 -0.07 -0.01 0.03 0.05 -0.01 -0.01 -0.15 -0.07 0.08 79 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 80 8 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.03 0.03 -0.02 81 1 -0.06 -0.04 0.08 0.03 0.02 -0.04 -0.13 -0.08 0.18 82 8 -0.05 -0.03 -0.01 0.02 0.01 0.01 -0.11 -0.09 -0.04 83 1 0.11 0.08 0.01 -0.05 -0.04 0.00 0.08 0.06 -0.02 84 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.07 -0.04 -0.06 85 1 -0.03 0.00 0.05 0.01 -0.02 -0.04 0.04 -0.01 0.01 86 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 142 143 144 A A A Frequencies -- 1121.8183 1124.3928 1129.2787 Red. masses -- 3.2159 3.4409 4.0171 Frc consts -- 2.3845 2.5631 3.0183 IR Inten -- 21.1705 3.7716 43.8078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.07 -0.05 -0.01 0.06 0.02 0.01 -0.03 2 6 -0.06 -0.05 -0.04 -0.04 -0.04 0.00 0.00 0.01 0.00 3 6 0.06 0.11 0.12 0.03 0.08 0.08 0.00 -0.03 -0.03 4 6 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 5 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.30 0.10 0.15 0.20 0.07 0.10 -0.05 -0.03 -0.04 7 1 -0.35 -0.16 0.17 -0.27 -0.12 0.12 0.11 0.05 -0.03 8 1 -0.10 0.26 -0.28 -0.09 0.21 -0.23 0.04 -0.09 0.10 9 1 -0.03 0.08 -0.21 0.00 0.05 -0.13 -0.03 -0.02 0.05 10 8 0.07 0.01 0.00 0.06 0.01 -0.02 -0.02 0.00 0.01 11 8 0.05 0.01 0.04 0.04 0.01 0.03 -0.02 0.00 -0.01 12 8 -0.03 -0.08 -0.08 -0.02 -0.06 -0.05 0.00 0.02 0.02 13 1 -0.06 0.02 -0.04 -0.03 0.00 -0.03 0.01 0.00 0.01 14 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 -0.01 0.02 0.03 0.00 -0.02 -0.03 16 6 0.01 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 17 8 -0.05 0.06 0.04 -0.04 0.05 0.03 0.02 -0.03 -0.02 18 8 0.03 -0.02 -0.02 0.02 -0.02 -0.01 -0.01 0.01 0.01 19 6 0.02 -0.03 -0.05 0.02 -0.02 -0.05 -0.01 0.01 0.03 20 1 -0.04 0.05 0.08 -0.04 0.05 0.08 0.03 -0.04 -0.06 21 1 0.03 -0.07 -0.05 0.03 -0.07 -0.04 -0.02 0.05 0.03 22 1 0.03 -0.04 0.00 0.03 -0.04 0.00 -0.02 0.03 0.00 23 6 0.01 -0.02 0.00 0.06 0.00 -0.06 -0.09 -0.05 0.09 24 6 0.02 -0.06 0.03 -0.03 0.09 -0.02 0.02 -0.14 0.08 25 6 -0.01 0.04 -0.03 0.04 -0.03 0.00 -0.01 0.09 -0.13 26 6 0.01 -0.02 0.03 -0.04 0.00 -0.03 0.00 -0.06 0.09 27 6 -0.05 0.02 -0.05 -0.06 0.01 -0.03 0.05 0.03 0.02 28 1 0.02 -0.02 0.00 0.08 -0.07 -0.07 -0.13 0.03 0.11 29 1 -0.05 0.05 -0.08 0.04 -0.03 0.02 0.07 0.06 -0.27 30 1 0.02 -0.06 0.07 0.03 0.07 -0.02 -0.12 -0.24 0.11 31 1 -0.05 0.08 -0.03 -0.01 0.01 -0.01 -0.04 0.15 0.01 32 1 0.04 -0.08 0.02 -0.09 0.05 -0.07 0.09 -0.07 0.14 33 8 0.02 0.03 -0.01 -0.05 -0.05 0.03 0.09 0.10 -0.06 34 8 -0.04 0.02 -0.02 0.00 -0.01 0.06 -0.12 0.06 0.00 35 8 0.00 -0.02 0.02 0.01 0.01 -0.01 0.01 -0.05 0.07 36 1 0.00 -0.01 0.02 -0.02 -0.05 0.12 0.01 -0.01 0.04 37 8 0.00 0.01 -0.02 0.01 -0.01 0.02 0.00 0.02 -0.05 38 1 0.02 -0.05 0.04 0.00 0.02 -0.01 0.02 -0.05 0.02 39 6 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 40 8 0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 42 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 43 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.05 0.02 44 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 45 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 46 6 0.01 0.01 -0.01 -0.11 -0.02 -0.07 -0.08 -0.03 -0.04 47 6 -0.02 0.01 0.03 0.06 0.00 -0.02 0.00 -0.05 0.06 48 6 0.02 0.00 -0.04 -0.05 0.03 0.01 0.00 0.06 -0.08 49 6 0.03 0.03 -0.08 -0.04 -0.07 0.14 -0.03 -0.06 0.12 50 6 0.00 -0.04 0.02 0.13 0.07 -0.07 0.15 0.03 -0.08 51 1 0.03 0.05 0.00 -0.20 -0.15 -0.10 -0.15 -0.12 -0.08 52 1 -0.09 0.00 -0.03 0.28 0.02 -0.02 0.29 0.04 -0.15 53 1 0.02 0.04 -0.08 -0.17 0.08 0.14 -0.19 0.10 0.13 54 1 0.00 -0.04 0.02 0.15 0.03 -0.08 0.29 -0.03 -0.12 55 1 -0.03 0.00 0.02 0.09 -0.11 -0.06 -0.04 -0.15 0.01 56 8 0.00 -0.01 0.00 0.02 -0.01 0.03 -0.01 0.02 0.00 57 8 0.03 0.00 0.00 -0.05 0.00 0.01 0.03 0.00 -0.01 58 8 -0.01 0.00 0.03 0.00 0.00 -0.02 -0.02 -0.02 0.04 59 1 -0.01 0.02 -0.08 -0.01 -0.06 0.24 -0.03 -0.05 0.20 60 8 -0.02 -0.01 0.05 0.03 0.00 -0.08 0.02 0.00 -0.07 61 1 -0.01 0.02 -0.01 0.05 0.00 -0.04 0.03 0.01 -0.07 62 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 63 8 0.00 -0.01 0.00 0.01 0.04 0.01 0.00 0.03 0.01 64 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 65 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 66 1 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 67 1 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 68 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 69 6 0.03 0.00 -0.02 -0.01 -0.01 0.02 -0.03 -0.04 0.01 70 6 -0.01 -0.05 -0.03 0.00 0.04 0.02 -0.01 0.00 0.01 71 6 0.08 0.14 0.02 -0.05 -0.11 -0.02 0.00 0.00 -0.03 72 6 -0.05 0.01 0.07 0.01 0.02 -0.02 -0.06 0.01 0.07 73 6 -0.04 0.02 0.01 0.02 -0.01 -0.01 0.01 0.03 -0.01 74 1 0.07 -0.05 -0.09 -0.05 0.02 0.07 -0.03 -0.06 -0.01 75 1 0.14 0.21 -0.06 -0.08 -0.16 0.01 0.03 0.03 -0.08 76 1 -0.14 -0.15 0.17 0.08 0.15 -0.09 -0.09 -0.02 0.11 77 1 -0.04 -0.08 -0.07 0.01 0.02 0.01 -0.02 -0.03 -0.07 78 1 -0.10 -0.05 0.06 0.06 0.05 -0.04 -0.02 0.02 0.01 79 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 80 8 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 81 1 -0.09 -0.06 0.12 0.07 0.04 -0.09 0.00 0.01 0.00 82 8 -0.07 -0.06 -0.03 0.05 0.05 0.02 0.01 0.00 0.00 83 1 0.03 0.02 -0.02 -0.03 -0.02 0.02 -0.05 -0.05 -0.01 84 8 0.05 -0.03 -0.04 -0.01 0.00 0.01 0.04 -0.02 -0.03 85 1 0.02 -0.02 0.01 -0.01 0.03 0.01 0.00 0.01 0.04 86 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 87 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 89 1 0.00 0.01 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.04 145 146 147 A A A Frequencies -- 1134.1786 1137.6924 1145.4895 Red. masses -- 4.3347 4.8717 2.8452 Frc consts -- 3.2853 3.7152 2.1996 IR Inten -- 61.0479 216.0637 78.0909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.03 -0.12 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.18 0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.31 0.13 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.16 -0.15 -0.09 8 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.09 -0.34 0.35 9 1 0.00 0.00 -0.01 0.01 0.00 0.00 -0.06 -0.08 0.07 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 0.03 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.09 -0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.19 0.37 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 -0.03 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.08 -0.11 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.04 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.11 20 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.12 -0.19 -0.28 21 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.11 0.24 0.15 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.07 -0.08 23 6 0.00 0.01 0.00 0.04 0.02 -0.04 0.01 0.00 -0.01 24 6 0.02 0.01 0.00 -0.04 0.07 -0.05 0.00 0.00 -0.01 25 6 -0.01 -0.01 0.02 0.02 -0.04 0.05 0.00 0.00 0.01 26 6 0.01 0.02 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 27 6 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.01 28 1 0.00 0.01 0.00 0.05 -0.01 -0.04 0.03 -0.02 -0.03 29 1 -0.04 0.00 0.04 -0.01 -0.03 0.12 0.00 0.00 0.02 30 1 0.03 0.04 -0.01 0.04 0.07 -0.03 0.01 0.02 -0.01 31 1 0.02 -0.04 0.00 0.01 -0.04 0.00 -0.03 0.02 -0.01 32 1 0.02 -0.01 -0.01 -0.03 0.05 -0.06 0.00 -0.02 -0.02 33 8 -0.01 -0.01 0.00 -0.04 -0.05 0.03 0.00 0.00 0.01 34 8 0.01 0.00 -0.02 0.08 -0.05 0.02 0.00 0.00 0.00 35 8 0.00 0.01 -0.01 -0.01 0.02 -0.03 0.00 0.00 -0.01 36 1 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 37 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 38 1 0.00 0.00 0.01 -0.01 0.03 -0.03 -0.01 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 0.01 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 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 46 6 0.03 0.01 0.01 0.08 -0.05 0.14 0.00 0.00 0.00 47 6 0.04 0.11 -0.03 -0.15 -0.17 0.07 0.00 0.00 0.00 48 6 -0.03 -0.05 -0.03 0.05 0.05 0.03 0.00 0.00 0.00 49 6 0.06 0.02 -0.06 -0.09 -0.02 0.18 0.00 0.00 0.00 50 6 -0.06 -0.02 0.03 -0.08 0.06 -0.01 0.00 0.00 0.00 51 1 0.07 0.02 0.04 0.15 0.03 0.17 0.00 0.00 0.00 52 1 -0.18 -0.04 0.01 0.19 0.02 -0.08 0.00 0.00 0.00 53 1 0.07 0.01 -0.07 0.06 -0.25 0.21 0.00 0.00 0.00 54 1 -0.13 -0.03 0.04 0.01 0.13 -0.02 0.00 0.00 0.00 55 1 0.04 0.14 -0.01 -0.30 -0.04 0.12 0.00 0.00 0.00 56 8 0.01 -0.05 0.01 -0.05 0.11 -0.10 0.00 0.00 0.00 57 8 -0.02 -0.03 0.06 0.14 0.01 -0.06 0.00 0.00 0.00 58 8 0.00 0.01 0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 59 1 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 60 8 -0.02 -0.01 0.05 0.04 0.02 -0.12 0.00 0.00 0.00 61 1 0.00 0.04 -0.04 -0.01 -0.10 0.13 0.00 0.00 0.00 62 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 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 -0.01 0.02 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 66 1 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 69 6 -0.03 -0.13 0.04 -0.11 -0.07 0.03 0.00 0.00 0.00 70 6 -0.07 0.06 0.05 -0.02 -0.04 0.02 0.00 0.00 0.00 71 6 -0.07 -0.17 -0.08 0.02 0.09 -0.05 0.00 0.00 0.00 72 6 -0.17 0.12 0.21 -0.09 -0.06 0.10 0.00 0.00 0.00 73 6 0.01 0.07 -0.08 0.06 0.07 -0.01 0.00 0.00 0.00 74 1 -0.16 -0.13 0.13 -0.11 -0.11 0.00 0.00 0.00 0.00 75 1 0.03 -0.12 -0.26 0.09 0.18 -0.11 0.00 0.00 0.00 76 1 -0.16 0.33 0.24 -0.21 -0.23 0.23 0.00 0.00 0.00 77 1 0.01 -0.19 -0.29 0.06 0.00 -0.06 0.00 0.00 0.00 78 1 -0.03 0.14 -0.03 -0.09 -0.02 0.06 0.00 0.00 0.00 79 8 0.03 0.06 -0.02 0.03 0.06 -0.03 0.00 0.00 0.00 80 8 0.02 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 81 1 0.07 0.07 -0.10 -0.05 -0.03 0.07 0.00 0.00 0.00 82 8 0.08 0.07 0.03 -0.02 -0.02 -0.02 0.00 0.00 0.00 83 1 -0.19 -0.15 0.00 -0.09 -0.08 -0.03 0.00 0.00 0.00 84 8 0.14 -0.08 -0.11 0.06 -0.02 -0.04 0.00 0.00 0.00 85 1 -0.01 0.09 0.18 0.00 -0.02 0.06 0.00 0.00 0.00 86 6 0.01 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 0.00 87 8 -0.03 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 88 8 0.03 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 89 1 -0.03 -0.03 0.13 0.01 -0.02 0.04 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1158.3862 1161.4766 1173.1305 Red. masses -- 3.7838 3.6634 4.5624 Frc consts -- 2.9915 2.9118 3.6994 IR Inten -- 47.0789 48.2786 101.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.00 0.01 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 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.03 -0.02 0.03 0.01 -0.01 0.01 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 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 -0.01 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.02 0.03 -0.01 0.01 0.01 21 1 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 23 6 -0.01 -0.01 0.01 0.03 0.02 -0.03 0.00 0.00 0.00 24 6 0.00 -0.02 0.01 0.08 -0.19 -0.13 0.00 0.00 0.00 25 6 0.00 0.01 -0.01 -0.06 -0.04 0.29 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 0.13 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 -0.01 0.01 0.00 0.00 0.00 28 1 -0.01 -0.01 0.01 0.11 -0.07 -0.09 0.01 0.00 0.00 29 1 0.06 0.00 -0.03 0.09 -0.06 0.47 -0.02 0.00 0.00 30 1 -0.04 -0.05 0.01 -0.17 -0.12 -0.15 0.01 0.01 0.00 31 1 -0.02 0.04 0.00 -0.18 0.09 -0.02 0.01 -0.01 0.00 32 1 -0.04 0.00 0.01 0.25 -0.33 -0.19 0.01 -0.01 0.00 33 8 0.01 0.02 0.00 0.04 0.09 0.04 0.00 0.00 0.00 34 8 -0.04 0.02 0.01 -0.09 0.06 0.03 0.01 0.00 -0.01 35 8 0.00 0.00 0.01 -0.03 0.06 -0.12 0.00 0.00 0.00 36 1 0.00 0.01 -0.02 0.01 0.17 -0.38 0.00 0.00 0.01 37 8 0.00 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 -0.04 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 0.01 0.01 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 0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 46 6 -0.07 0.04 -0.10 -0.03 -0.01 -0.01 0.00 0.01 -0.01 47 6 -0.08 -0.07 -0.12 0.00 0.01 0.01 0.10 0.09 -0.01 48 6 -0.03 -0.02 0.32 0.00 0.00 -0.02 -0.01 -0.01 -0.08 49 6 -0.06 0.03 -0.09 0.00 0.00 0.03 0.05 0.00 -0.02 50 6 0.10 -0.05 0.01 0.05 -0.01 -0.06 -0.02 0.01 0.00 51 1 -0.16 -0.10 -0.13 0.02 0.01 0.02 0.00 0.06 -0.02 52 1 -0.15 0.05 0.50 0.04 0.00 -0.03 0.12 -0.01 -0.07 53 1 0.17 -0.08 -0.19 -0.03 -0.01 0.05 -0.14 0.19 -0.01 54 1 0.19 0.04 0.00 0.03 0.01 -0.06 -0.15 -0.11 0.01 55 1 -0.16 -0.23 -0.20 0.01 -0.02 -0.01 0.15 0.10 -0.01 56 8 0.01 0.02 0.07 0.01 0.00 0.01 0.03 -0.07 0.01 57 8 0.02 0.01 0.01 0.00 0.00 0.00 -0.21 0.01 -0.06 58 8 0.06 0.04 -0.16 0.00 0.00 0.00 -0.01 0.00 0.04 59 1 0.06 0.03 -0.23 -0.01 -0.01 0.05 -0.03 -0.03 0.08 60 8 0.01 0.00 0.03 0.00 0.00 -0.01 -0.01 -0.01 0.02 61 1 -0.02 -0.06 0.17 -0.02 -0.02 0.02 0.01 0.05 -0.11 62 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 63 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 66 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 67 1 0.01 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.07 -0.05 0.03 0.00 0.00 0.00 -0.18 -0.05 0.09 70 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 -0.05 0.03 71 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.01 0.11 -0.06 72 6 -0.03 -0.05 0.02 0.00 0.00 0.00 -0.04 -0.19 -0.01 73 6 0.08 0.02 -0.02 0.00 0.00 0.00 0.31 0.03 0.10 74 1 -0.12 0.00 0.11 0.00 0.00 0.00 -0.14 -0.05 0.05 75 1 0.02 0.06 -0.03 0.00 0.00 0.00 -0.03 0.16 0.08 76 1 -0.07 -0.11 0.06 0.00 0.00 0.00 -0.19 -0.37 0.18 77 1 0.16 0.00 0.00 -0.01 0.00 0.00 0.35 0.17 0.22 78 1 -0.07 -0.01 0.05 0.01 0.00 -0.01 -0.05 -0.08 0.09 79 8 0.02 0.04 -0.02 0.00 0.00 0.00 0.04 0.07 -0.04 80 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 81 1 -0.03 -0.01 0.04 0.00 0.00 -0.01 -0.03 -0.02 0.05 82 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 83 1 -0.06 -0.05 -0.01 0.00 0.00 0.00 -0.12 -0.10 -0.03 84 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.02 85 1 0.02 0.03 -0.02 0.00 0.00 0.01 -0.04 0.06 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 0.00 -0.01 0.02 0.00 0.00 0.00 0.05 -0.03 -0.05 151 152 153 A A A Frequencies -- 1175.3607 1184.3561 1184.4295 Red. masses -- 1.2916 1.2830 1.3112 Frc consts -- 1.0513 1.0603 1.0838 IR Inten -- 10.1673 1.0010 14.7087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.01 0.02 -0.02 0.00 -0.01 -0.04 0.01 -0.02 3 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.01 7 1 -0.06 -0.03 0.00 0.03 0.01 0.00 0.06 0.03 -0.01 8 1 0.00 -0.02 0.01 0.00 0.00 0.01 0.01 0.00 0.01 9 1 0.02 -0.02 0.04 -0.01 0.01 -0.02 -0.03 0.02 -0.03 10 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 11 8 -0.03 0.00 -0.01 0.01 0.00 0.01 0.03 0.00 0.01 12 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 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 0.03 0.05 0.00 -0.01 -0.02 0.00 -0.02 -0.05 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 17 8 0.04 0.03 0.02 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 -0.11 -0.06 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 0.35 -0.07 -0.03 0.01 -0.01 -0.02 0.04 -0.04 -0.04 21 1 0.41 -0.20 -0.34 0.00 0.01 0.00 0.01 0.03 0.00 22 1 -0.18 0.51 0.47 -0.01 0.01 0.00 -0.02 0.04 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 28 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 32 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.05 0.02 -0.04 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 0.10 -0.05 0.07 0.00 0.00 0.00 43 1 0.00 0.02 0.00 -0.22 0.10 -0.16 0.00 0.00 0.00 44 1 0.00 -0.02 -0.01 -0.29 -0.54 -0.26 0.00 0.01 0.00 45 1 0.00 0.00 -0.01 0.04 0.66 0.08 0.00 -0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 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 -0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.04 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 0.10 0.01 -0.09 66 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.63 0.12 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.65 0.10 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.03 0.19 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1184.5569 1196.8106 1204.8193 Red. masses -- 2.7576 2.5518 1.6179 Frc consts -- 2.2798 2.1535 1.3837 IR Inten -- 280.4111 151.8951 8.3569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.05 -0.09 2 6 0.22 -0.04 0.10 0.00 0.00 0.00 -0.07 -0.01 -0.01 3 6 -0.02 0.06 0.02 0.00 0.00 0.00 0.05 0.03 0.01 4 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.04 0.03 5 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.03 -0.04 6 1 0.04 0.14 0.04 0.00 0.00 0.00 -0.17 0.11 -0.02 7 1 -0.37 -0.17 0.03 0.01 0.00 0.00 0.18 0.04 -0.10 8 1 -0.04 0.03 -0.06 0.00 0.00 0.00 0.10 -0.19 0.23 9 1 0.18 -0.12 0.20 0.00 0.00 0.00 -0.15 -0.01 0.05 10 8 -0.02 0.02 -0.08 0.00 0.00 0.00 -0.02 -0.01 0.03 11 8 -0.17 -0.02 -0.08 0.00 0.00 0.00 0.05 0.01 0.02 12 8 -0.01 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 13 1 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.06 0.06 14 8 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.02 0.16 0.29 0.00 0.00 -0.01 -0.01 -0.05 -0.11 16 6 0.01 -0.06 0.04 0.00 0.00 0.00 0.01 -0.06 0.06 17 8 -0.03 0.01 0.02 0.00 0.00 0.00 0.01 -0.03 0.03 18 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 19 6 0.03 0.05 -0.05 0.00 0.00 0.00 -0.02 0.08 -0.08 20 1 -0.24 0.23 0.28 0.01 -0.01 -0.01 -0.22 0.37 0.46 21 1 -0.04 -0.17 0.01 0.00 0.01 0.00 0.14 -0.43 -0.15 22 1 0.12 -0.27 -0.06 0.00 0.01 0.00 0.11 -0.21 0.16 23 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.07 0.01 0.08 0.00 0.00 0.00 -0.01 0.00 -0.02 28 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 31 1 0.01 -0.07 0.02 0.00 0.00 0.00 0.01 0.03 0.01 32 1 -0.01 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 33 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 0.07 -0.07 0.00 0.00 0.00 0.02 -0.02 0.02 39 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.03 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 44 1 -0.04 -0.07 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 45 1 0.01 0.11 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 -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 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.01 0.03 0.00 0.03 0.00 0.00 0.00 53 1 0.01 -0.01 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.01 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 -0.01 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.01 -0.02 0.02 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 0.00 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 -0.02 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 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.05 0.21 0.04 0.00 0.01 0.00 0.00 0.00 0.00 67 1 -0.03 -0.22 0.03 0.00 0.01 0.01 0.00 0.00 0.00 68 1 -0.07 -0.01 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.20 0.08 -0.10 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.02 0.06 0.03 0.00 0.00 0.00 72 6 0.00 0.01 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 73 6 -0.01 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.07 0.05 0.02 0.00 0.00 0.00 75 1 0.00 0.00 -0.01 -0.04 0.00 0.08 0.00 0.00 0.00 76 1 0.00 0.01 0.00 -0.18 -0.06 0.22 0.00 0.00 0.00 77 1 -0.01 -0.01 -0.01 -0.01 0.04 0.03 0.00 0.00 0.00 78 1 0.01 0.00 -0.01 0.56 0.09 -0.45 0.00 0.00 0.00 79 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.15 -0.11 0.09 0.00 0.00 0.00 81 1 0.00 0.00 -0.01 0.15 0.12 -0.29 0.00 0.00 0.00 82 8 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 83 1 0.01 0.01 0.00 0.16 0.13 0.02 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.04 0.04 0.11 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.02 -0.01 -0.05 0.00 0.00 0.00 87 8 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.01 -0.12 0.02 0.23 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1216.1558 1218.7428 1219.7134 Red. masses -- 1.8984 1.4961 1.4679 Frc consts -- 1.6543 1.3093 1.2867 IR Inten -- 21.3269 1.6017 4.0209 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 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 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 0.00 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 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 0.03 29 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.02 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.07 -0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 -0.07 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.03 42 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.09 -0.01 0.12 43 1 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.17 0.67 0.20 44 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.20 -0.30 -0.27 45 1 0.00 0.00 0.00 0.00 0.01 0.03 0.04 -0.22 -0.39 46 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 49 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 50 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.03 -0.01 0.01 0.11 -0.01 0.00 0.01 0.00 52 1 -0.06 0.01 0.02 0.04 0.01 0.02 0.00 0.00 0.00 53 1 0.01 -0.02 0.01 -0.02 0.05 -0.03 0.00 0.00 0.00 54 1 0.01 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 55 1 -0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 57 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 59 1 0.01 0.01 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 1 0.00 0.00 -0.01 0.01 0.02 -0.03 0.00 0.00 0.00 62 6 0.00 -0.01 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 63 8 -0.01 0.01 -0.01 -0.07 0.01 -0.07 0.00 0.00 0.00 64 8 0.00 0.00 0.01 0.03 -0.01 0.03 0.00 0.00 0.00 65 6 0.02 0.00 0.02 0.10 0.00 0.11 0.01 0.00 0.01 66 1 -0.04 -0.05 -0.03 -0.27 -0.31 -0.17 -0.02 -0.02 -0.01 67 1 -0.02 -0.05 -0.05 -0.11 -0.31 -0.31 -0.01 -0.02 -0.02 68 1 -0.01 0.12 0.00 -0.03 0.71 0.03 0.00 0.05 0.00 69 6 -0.02 -0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 70 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.02 -0.14 -0.14 0.00 0.04 0.03 0.00 0.00 0.00 75 1 -0.15 0.03 0.36 0.00 0.00 0.01 0.00 0.00 0.00 76 1 -0.15 -0.01 0.19 0.01 0.00 -0.01 0.00 0.00 0.00 77 1 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 78 1 0.17 -0.01 -0.14 -0.02 -0.01 0.02 0.00 0.00 0.00 79 8 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.11 0.09 -0.15 -0.01 -0.01 0.01 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 -0.29 -0.25 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.08 0.08 0.16 0.00 -0.01 -0.01 0.00 0.00 0.00 86 6 -0.06 0.04 0.20 0.01 -0.01 -0.04 0.00 0.00 0.00 87 8 0.08 0.04 -0.06 -0.01 -0.01 0.01 0.00 0.00 0.00 88 8 -0.05 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 89 1 0.26 -0.02 -0.55 -0.05 0.00 0.10 0.00 0.00 0.01 160 161 162 A A A Frequencies -- 1227.7703 1240.1597 1246.3176 Red. masses -- 1.4376 1.2448 1.3999 Frc consts -- 1.2768 1.1280 1.2812 IR Inten -- 52.5309 31.6891 11.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 -0.05 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 6 1 0.00 0.00 0.00 0.04 0.00 0.01 0.31 -0.42 -0.03 7 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.44 -0.20 0.15 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.01 -0.03 9 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.04 0.05 -0.11 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.04 13 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.04 15 1 0.00 0.00 0.00 0.00 0.01 0.02 0.04 0.28 0.53 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.09 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.14 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.05 23 6 0.00 0.00 0.00 0.02 0.03 -0.03 0.01 -0.01 0.00 24 6 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 0.01 -0.05 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 -0.03 0.03 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 28 1 0.00 0.00 0.00 0.09 -0.02 -0.08 -0.03 0.03 0.03 29 1 -0.02 0.00 0.00 0.55 -0.12 0.07 -0.02 0.00 0.01 30 1 0.01 0.01 0.00 -0.16 -0.38 0.12 0.01 0.01 0.00 31 1 0.01 -0.01 0.00 -0.18 0.26 0.01 -0.01 -0.03 -0.02 32 1 0.00 0.00 0.00 -0.07 0.10 0.02 0.00 -0.01 -0.01 33 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.03 -0.01 0.03 0.00 0.00 0.00 36 1 0.00 -0.01 0.01 0.06 0.20 -0.42 0.00 0.00 0.01 37 8 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.07 -0.11 0.10 -0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 -0.02 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 -0.01 0.00 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.05 0.02 0.00 -0.01 0.00 44 1 0.00 0.00 0.00 0.02 -0.03 -0.03 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 0.01 0.01 46 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 47 6 -0.01 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 49 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 51 1 0.01 0.02 0.01 -0.04 -0.02 -0.04 0.00 0.00 0.00 52 1 0.04 0.00 -0.01 -0.09 -0.02 -0.05 0.00 0.00 0.00 53 1 0.00 0.02 -0.01 0.07 -0.13 0.04 0.00 0.00 0.00 54 1 -0.01 -0.01 0.00 0.01 0.13 0.03 0.00 0.00 0.00 55 1 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 57 8 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 59 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.05 -0.08 0.15 0.00 0.00 0.00 62 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 63 8 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 67 1 0.01 0.04 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 68 1 0.00 -0.07 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 69 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.03 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.01 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 73 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.05 0.17 0.08 0.00 0.01 0.00 0.00 0.00 0.00 75 1 -0.21 0.07 0.53 -0.01 0.00 0.02 0.00 0.00 0.00 76 1 -0.13 0.00 0.16 -0.01 0.00 0.01 0.00 0.00 0.00 77 1 0.00 0.02 0.07 0.01 0.00 0.01 0.00 0.00 0.00 78 1 0.06 -0.13 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 79 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.08 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.46 -0.39 -0.08 -0.02 -0.02 0.00 0.00 0.00 0.00 84 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.08 0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 86 6 0.02 -0.02 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 87 8 -0.04 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.13 0.02 0.26 -0.01 0.00 0.02 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1257.2358 1273.7596 1275.7715 Red. masses -- 1.3180 1.1889 1.3105 Frc consts -- 1.2275 1.1365 1.2567 IR Inten -- 8.2367 20.0044 38.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 6 1 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.58 0.19 0.16 7 1 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.31 0.16 0.30 8 1 0.00 -0.01 0.01 0.00 0.01 0.00 -0.07 0.09 -0.11 9 1 0.02 0.00 0.00 -0.02 0.01 0.00 0.14 -0.06 0.01 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 -0.01 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 0.02 0.02 -0.02 -0.26 -0.28 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 15 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.14 -0.26 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.15 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 0.04 23 6 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 24 6 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 25 6 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.02 27 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.01 28 1 0.06 -0.03 -0.05 -0.05 0.00 0.04 0.00 0.05 0.00 29 1 0.15 -0.04 0.01 -0.02 0.02 0.03 -0.07 0.01 -0.03 30 1 -0.04 -0.12 0.04 0.04 0.13 -0.04 -0.03 -0.01 -0.04 31 1 -0.05 0.08 0.00 0.05 -0.13 -0.03 -0.04 0.05 0.00 32 1 0.06 -0.01 0.00 -0.12 0.04 0.00 -0.02 -0.01 -0.01 33 8 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.04 -0.09 0.01 0.03 -0.06 -0.01 -0.03 0.06 37 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 38 1 0.03 -0.05 0.05 -0.04 0.10 -0.11 -0.03 -0.05 0.07 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 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 45 1 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 46 6 0.01 -0.02 0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 47 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 48 6 -0.05 0.01 0.06 -0.02 -0.03 0.00 0.00 0.00 0.00 49 6 0.04 0.00 -0.06 0.02 0.04 -0.03 0.00 0.00 0.00 50 6 -0.02 0.03 0.00 -0.01 -0.07 0.02 0.00 -0.01 0.00 51 1 0.08 0.01 0.08 0.05 0.20 -0.03 0.01 0.02 0.00 52 1 0.52 0.00 0.03 0.36 -0.09 -0.22 0.03 -0.01 -0.02 53 1 -0.09 0.39 -0.23 0.20 -0.14 -0.05 0.02 -0.01 0.00 54 1 -0.26 -0.35 0.00 0.08 0.36 0.06 0.01 0.03 0.00 55 1 -0.02 -0.05 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 56 8 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 57 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 -0.01 0.01 -0.04 -0.02 0.00 -0.02 0.00 0.00 0.00 59 1 -0.04 -0.09 0.36 -0.05 -0.11 0.45 0.00 -0.01 0.04 60 8 0.00 -0.01 0.04 -0.01 0.03 0.00 0.00 0.00 0.00 61 1 0.07 0.12 -0.18 -0.11 -0.19 0.39 -0.01 -0.02 0.03 62 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 63 8 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 64 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 66 1 0.02 0.03 0.02 0.00 0.00 0.01 0.00 0.00 0.00 67 1 0.01 0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 68 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 69 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -0.01 0.00 0.00 0.00 72 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 73 6 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 74 1 -0.02 0.00 0.02 -0.01 0.02 0.02 0.00 0.00 0.00 75 1 0.00 -0.02 -0.02 -0.01 -0.04 -0.05 0.00 -0.01 -0.01 76 1 0.00 -0.02 0.00 -0.04 -0.02 0.06 -0.01 0.00 0.01 77 1 -0.04 0.00 -0.02 -0.03 0.07 0.05 0.00 0.01 0.01 78 1 -0.01 0.01 0.01 -0.02 0.00 0.02 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 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.02 0.02 0.01 0.03 0.03 0.01 0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 -0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 86 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 87 8 0.01 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 -0.01 0.00 0.00 0.00 0.00 89 1 0.03 -0.01 -0.07 0.02 0.00 -0.04 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1276.6762 1282.5663 1289.4620 Red. masses -- 1.2902 1.2568 2.4217 Frc consts -- 1.2390 1.2181 2.3724 IR Inten -- 30.6272 114.2076 212.2067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 -0.05 -0.01 -0.01 -0.01 0.00 0.00 7 1 -0.01 0.00 -0.01 -0.07 -0.03 -0.03 -0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.02 -0.04 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.03 -0.02 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 -0.01 0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.01 -0.01 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 0.00 0.01 0.00 0.03 0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 0.04 0.02 0.00 0.01 0.00 22 1 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.01 25 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 -0.01 0.01 26 6 0.00 0.00 0.00 0.01 0.06 -0.04 0.00 0.01 -0.01 27 6 0.00 0.00 0.00 0.00 -0.09 0.01 0.00 -0.01 0.00 28 1 0.01 0.00 -0.01 0.03 0.20 -0.02 0.00 0.04 0.01 29 1 0.00 0.00 0.00 -0.27 0.03 -0.15 -0.10 0.02 -0.02 30 1 0.00 -0.02 0.01 -0.11 -0.28 0.09 -0.03 0.00 -0.03 31 1 -0.01 0.02 0.00 -0.10 0.45 0.13 0.00 0.04 0.02 32 1 0.02 -0.01 0.00 -0.05 -0.05 -0.04 -0.02 -0.02 -0.02 33 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 35 8 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 0.00 -0.01 36 1 0.00 0.00 0.01 -0.05 -0.17 0.36 -0.02 -0.03 0.11 37 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 38 1 0.01 -0.01 0.01 0.14 -0.34 0.35 0.00 -0.03 0.03 39 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 0.00 0.03 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 48 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 49 6 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.04 -0.03 50 6 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.04 -0.03 51 1 -0.02 -0.03 -0.01 0.03 0.11 -0.01 -0.26 -0.69 -0.04 52 1 -0.08 0.02 0.04 0.07 -0.02 -0.05 0.23 -0.06 -0.18 53 1 -0.03 0.01 0.02 0.04 -0.05 0.01 0.10 -0.10 -0.02 54 1 -0.01 -0.05 -0.01 0.07 0.13 0.01 0.03 -0.14 -0.06 55 1 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.03 57 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 59 1 0.01 0.02 -0.10 -0.01 -0.02 0.09 -0.02 -0.05 0.19 60 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 61 1 0.02 0.03 -0.06 -0.02 -0.05 0.09 -0.03 -0.05 0.09 62 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.07 0.21 0.17 63 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.07 -0.10 -0.09 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 65 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 0.01 66 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 -0.12 -0.09 67 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.08 -0.16 -0.07 68 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.10 0.03 69 6 0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 70 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 71 6 -0.03 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 72 6 0.04 0.03 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 73 6 0.01 -0.10 -0.05 0.00 0.00 0.00 0.01 -0.02 -0.01 74 1 -0.03 0.18 0.11 0.00 0.00 0.00 -0.01 0.02 0.01 75 1 -0.10 -0.26 -0.24 0.00 0.00 0.00 0.03 0.05 -0.01 76 1 -0.28 -0.11 0.45 0.00 0.00 0.00 -0.01 -0.02 0.00 77 1 -0.14 0.43 0.34 0.00 0.00 0.00 0.01 0.07 0.07 78 1 -0.11 -0.05 0.13 0.00 0.00 0.00 0.04 0.00 -0.05 79 8 0.00 -0.02 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 0.00 81 1 -0.09 -0.08 0.12 0.00 0.00 0.00 0.03 0.03 -0.04 82 8 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 83 1 0.15 0.14 0.03 0.01 0.00 0.00 -0.08 -0.06 -0.02 84 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 85 1 -0.09 0.08 0.19 0.00 0.00 0.00 0.05 0.00 -0.07 86 6 -0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 169 170 171 A A A Frequencies -- 1299.4965 1301.6638 1310.9723 Red. masses -- 1.2664 1.7538 2.2337 Frc consts -- 1.2600 1.7508 2.2619 IR Inten -- 25.1673 164.8843 269.1204 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 0.02 -0.06 0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.06 6 1 0.00 0.00 0.00 0.02 0.02 0.01 -0.49 -0.10 -0.09 7 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.15 -0.03 -0.34 8 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.14 0.31 -0.35 9 1 0.00 0.00 0.00 -0.09 -0.02 0.08 -0.08 0.00 0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 11 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.01 0.17 0.19 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 -0.01 -0.02 -0.01 -0.04 -0.08 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.06 0.16 -0.15 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.06 -0.11 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.07 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 0.03 21 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.13 -0.29 -0.09 22 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.05 -0.19 0.04 23 6 0.00 0.00 0.00 0.08 -0.06 -0.04 0.01 0.00 -0.01 24 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.02 -0.04 0.02 0.00 0.01 -0.01 27 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.00 -0.01 0.00 28 1 0.01 -0.03 -0.01 -0.30 0.75 0.27 -0.01 0.07 0.01 29 1 0.01 0.00 0.00 0.12 -0.02 0.16 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 0.08 0.10 0.00 0.01 -0.08 0.06 31 1 0.00 -0.01 -0.01 0.03 0.20 0.12 -0.05 0.07 0.01 32 1 0.01 0.00 0.00 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 33 8 0.00 0.00 0.00 -0.02 -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 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.05 -0.11 0.00 -0.01 0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 0.00 0.00 0.00 -0.01 0.03 -0.03 0.05 -0.05 0.04 39 6 0.00 0.00 0.01 -0.01 -0.10 -0.15 0.00 -0.01 -0.01 40 8 0.00 0.00 0.00 -0.03 0.05 0.08 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.02 0.06 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.02 0.07 0.09 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.03 0.11 0.08 0.00 0.00 0.01 46 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 1 0.04 0.06 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 52 1 -0.02 0.01 0.02 -0.02 0.02 0.04 0.00 0.00 0.00 53 1 -0.02 0.02 0.01 -0.02 0.06 -0.04 0.00 0.00 0.00 54 1 0.01 0.02 0.00 -0.06 -0.05 0.01 0.00 -0.01 0.00 55 1 0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 1 0.00 0.01 -0.02 0.04 0.04 -0.04 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 0.01 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 0.00 0.00 67 1 0.01 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 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 72 6 -0.05 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.03 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.12 0.23 0.24 -0.01 0.01 0.01 0.00 -0.01 -0.01 75 1 0.32 0.41 -0.16 0.02 0.02 -0.01 0.00 0.00 0.00 76 1 0.15 0.17 -0.18 0.01 0.01 -0.01 0.00 0.00 0.00 77 1 -0.11 0.41 0.31 -0.01 0.02 0.01 0.00 0.00 0.00 78 1 0.14 0.01 -0.16 0.01 0.00 -0.01 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.07 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 82 8 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.18 -0.16 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 84 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.10 -0.10 -0.19 0.00 0.00 -0.01 0.00 0.00 0.00 86 6 -0.02 0.01 0.00 0.00 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 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1314.3275 1332.5413 1337.4209 Red. masses -- 1.6229 1.3630 1.2648 Frc consts -- 1.6517 1.4259 1.3330 IR Inten -- 19.2165 60.3208 16.8959 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 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 7 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.05 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 0.00 -0.03 0.01 -0.02 -0.01 0.00 -0.01 30 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.00 -0.01 31 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 32 1 -0.01 0.00 0.00 -0.14 0.05 0.00 -0.03 0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.01 0.02 -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 0.01 -0.01 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 -0.02 -0.06 -0.02 0.01 0.00 0.01 47 6 -0.01 0.00 0.01 0.01 -0.01 0.01 0.04 0.02 0.02 48 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 49 6 0.00 0.00 0.00 0.06 -0.01 0.04 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 0.00 51 1 -0.03 -0.03 -0.02 0.21 0.17 0.10 -0.04 -0.02 -0.02 52 1 -0.01 -0.01 -0.05 -0.03 0.08 0.28 -0.06 -0.02 0.00 53 1 0.00 -0.02 0.01 -0.36 0.34 0.15 -0.02 -0.01 0.02 54 1 0.00 -0.01 0.00 -0.10 0.60 0.12 -0.03 -0.02 0.00 55 1 0.02 0.01 0.02 -0.06 -0.18 -0.07 -0.34 -0.11 -0.05 56 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 57 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 58 8 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.01 -0.01 59 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.06 60 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 61 1 0.00 -0.01 0.01 0.05 0.10 -0.22 0.00 -0.01 0.01 62 6 0.00 0.01 0.01 0.05 0.07 0.04 0.00 0.00 0.00 63 8 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 64 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 -0.02 -0.05 -0.02 0.00 -0.01 0.00 68 1 0.00 0.00 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 69 6 0.05 -0.12 -0.12 0.00 0.00 0.00 0.00 0.03 0.02 70 6 0.03 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.01 71 6 0.02 0.02 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 72 6 0.00 -0.05 -0.02 0.00 0.01 0.00 0.00 -0.10 0.01 73 6 -0.01 0.07 0.09 0.00 0.00 0.01 0.03 0.03 -0.03 74 1 -0.22 0.53 0.59 -0.01 0.01 0.02 0.05 -0.12 -0.14 75 1 -0.12 -0.07 0.18 -0.02 -0.03 0.00 -0.01 0.15 0.21 76 1 -0.02 0.17 0.06 -0.01 -0.03 0.00 0.09 0.54 0.03 77 1 0.00 -0.18 -0.11 0.00 -0.02 -0.02 -0.49 0.17 -0.12 78 1 -0.05 0.05 0.05 0.00 0.00 0.00 -0.09 -0.05 0.16 79 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 80 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 81 1 -0.02 -0.02 0.02 0.01 0.01 -0.01 -0.10 -0.08 0.12 82 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 83 1 0.11 0.09 0.02 0.00 0.00 0.00 0.01 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 -0.08 0.08 0.15 0.01 0.01 -0.01 -0.12 0.12 0.22 86 6 -0.03 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 87 8 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.10 -0.01 -0.24 0.01 0.00 -0.01 0.00 -0.01 0.00 175 176 177 A A A Frequencies -- 1338.1443 1339.8528 1346.5199 Red. masses -- 1.4675 2.3444 1.3034 Frc consts -- 1.5482 2.4797 1.3923 IR Inten -- 138.3616 157.6001 14.2242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.05 0.02 0.00 -0.01 0.02 0.00 -0.01 2 6 0.01 -0.04 0.04 0.01 0.01 0.00 0.00 0.02 -0.01 3 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 4 6 0.01 0.00 -0.07 0.00 0.00 0.01 -0.01 0.00 0.01 5 6 0.02 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.21 -0.09 -0.07 0.03 0.05 0.02 0.07 0.02 0.03 7 1 0.06 0.05 0.56 -0.03 -0.01 -0.08 0.02 0.01 -0.09 8 1 0.15 -0.30 0.35 -0.02 0.05 -0.06 -0.03 0.05 -0.07 9 1 0.14 0.26 -0.40 -0.07 -0.05 0.12 0.10 -0.11 0.10 10 8 0.05 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 11 8 -0.02 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.02 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.04 0.04 0.00 -0.03 -0.03 0.01 0.02 0.04 14 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 0.01 0.01 16 6 -0.01 0.04 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.01 17 8 0.02 -0.03 0.01 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 0.00 0.00 0.00 19 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 -0.06 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 22 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 6 0.00 -0.02 -0.01 0.05 -0.14 -0.08 -0.01 -0.03 0.02 24 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.02 0.01 25 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 -0.01 26 6 -0.02 -0.01 0.00 -0.01 -0.01 0.06 -0.09 -0.02 -0.08 27 6 0.00 0.00 0.01 0.00 -0.03 0.01 -0.03 0.04 0.01 28 1 -0.04 0.07 0.03 -0.50 0.19 0.27 -0.01 -0.04 0.01 29 1 0.01 0.00 0.13 0.04 -0.02 0.05 -0.03 0.04 0.53 30 1 0.10 0.03 0.07 0.02 0.27 -0.11 0.36 -0.20 0.41 31 1 0.11 0.07 0.09 0.05 0.39 0.18 0.31 -0.17 0.12 32 1 0.01 -0.05 -0.03 -0.11 -0.13 -0.13 0.02 -0.14 -0.06 33 8 0.00 0.01 0.00 0.01 0.04 -0.01 0.02 0.02 -0.01 34 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 36 1 0.00 0.01 -0.03 0.00 0.01 -0.03 0.01 0.04 -0.09 37 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 38 1 0.03 -0.03 0.02 -0.07 0.15 -0.16 0.11 -0.23 0.23 39 6 -0.01 0.01 0.01 -0.06 0.18 0.17 0.00 0.02 0.02 40 8 0.00 0.00 0.00 0.03 -0.05 -0.08 0.00 -0.01 -0.01 41 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.04 0.02 0.00 0.01 0.00 43 1 -0.01 -0.02 0.00 -0.07 -0.16 -0.02 -0.01 -0.02 0.00 44 1 0.00 -0.01 -0.01 -0.01 -0.12 -0.12 0.00 -0.01 -0.01 45 1 0.00 -0.01 0.00 0.04 -0.14 -0.09 0.00 -0.01 -0.01 46 6 0.00 0.00 0.00 0.01 0.01 0.01 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 0.01 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 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.02 -0.01 -0.01 52 1 0.00 0.00 0.00 0.00 0.01 0.03 0.01 0.00 -0.01 53 1 -0.02 0.01 0.01 -0.05 0.01 0.04 -0.01 0.00 0.01 54 1 0.01 0.02 0.00 -0.09 0.01 0.02 0.05 0.00 -0.02 55 1 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.01 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 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.02 62 6 0.00 0.00 0.00 0.00 -0.01 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 0.01 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 0.00 68 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 -0.01 0.00 0.00 0.00 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 76 1 0.01 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 77 1 -0.05 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 78 1 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 -0.01 0.01 0.01 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 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 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 -- 1352.5509 1354.1717 1357.0574 Red. masses -- 1.2993 1.4027 1.4297 Frc consts -- 1.4005 1.5156 1.5513 IR Inten -- 3.4759 77.0844 45.3323 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 7 1 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 8 1 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 9 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.02 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 24 6 -0.06 0.04 0.03 -0.02 0.01 0.01 0.01 0.00 -0.01 25 6 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.02 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 27 6 0.02 -0.04 -0.02 0.01 -0.02 -0.01 -0.01 0.02 0.01 28 1 0.10 0.00 -0.06 0.01 -0.02 -0.01 -0.04 0.02 0.03 29 1 0.20 -0.07 0.07 0.07 -0.02 0.02 -0.03 0.00 -0.04 30 1 0.16 0.18 0.04 0.09 0.08 0.03 -0.09 -0.09 -0.03 31 1 -0.01 0.24 0.05 0.02 0.12 0.05 -0.04 -0.13 -0.06 32 1 0.61 -0.19 0.05 0.20 -0.04 0.04 -0.11 0.02 -0.03 33 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 8 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 35 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.04 0.09 0.00 -0.01 0.02 0.00 0.00 -0.01 37 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 0.11 -0.12 -0.01 0.04 -0.04 0.01 -0.03 0.03 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.04 0.03 0.00 -0.06 -0.07 -0.04 0.06 0.07 0.03 47 6 0.01 0.01 0.00 -0.03 -0.01 -0.02 -0.01 -0.02 -0.01 48 6 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 49 6 0.01 0.03 0.01 -0.03 0.00 0.01 0.03 0.01 0.00 50 6 -0.06 -0.05 -0.01 0.00 0.03 0.03 -0.02 -0.05 -0.03 51 1 -0.16 0.03 -0.16 0.38 0.18 0.24 -0.36 -0.18 -0.23 52 1 0.04 -0.02 -0.02 0.06 -0.01 -0.05 0.08 0.04 0.10 53 1 -0.10 0.06 0.07 0.22 0.00 -0.19 -0.16 0.05 0.13 54 1 0.42 0.15 -0.10 0.13 -0.05 -0.02 -0.05 0.14 0.01 55 1 -0.09 -0.04 -0.02 0.35 -0.03 -0.02 0.07 0.12 0.06 56 8 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 57 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.01 58 8 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 59 1 -0.01 -0.02 0.08 0.01 0.02 -0.07 0.00 0.00 0.00 60 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 61 1 0.03 0.06 -0.15 0.01 0.01 0.00 0.01 0.02 -0.05 62 6 -0.01 -0.02 0.00 0.04 0.05 0.02 -0.03 -0.05 -0.02 63 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 64 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 66 1 0.00 0.01 0.01 0.00 -0.04 -0.02 0.00 0.04 0.02 67 1 0.00 0.01 0.00 -0.02 -0.04 -0.01 0.02 0.03 0.01 68 1 0.00 0.01 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 69 6 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.06 -0.04 0.00 70 6 0.00 0.00 0.00 0.05 0.03 -0.02 0.05 0.04 -0.02 71 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 72 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.02 0.02 0.02 73 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 -0.03 74 1 -0.03 -0.01 0.01 0.41 0.27 -0.12 0.51 0.39 -0.12 75 1 -0.01 -0.02 0.00 -0.01 0.09 0.12 0.00 0.09 0.09 76 1 0.00 -0.03 -0.01 0.04 0.12 -0.02 0.04 -0.06 -0.08 77 1 -0.03 -0.01 -0.01 0.13 0.04 0.06 0.08 0.02 0.02 78 1 0.01 0.00 -0.01 -0.15 0.02 0.17 -0.16 0.05 0.17 79 8 0.00 0.00 0.00 0.01 -0.02 0.02 0.01 -0.02 0.02 80 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 81 1 0.01 0.01 -0.01 -0.11 -0.08 0.12 -0.11 -0.08 0.12 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 83 1 0.00 0.00 0.00 -0.04 -0.03 -0.01 -0.07 -0.06 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 0.00 -0.01 0.00 0.02 0.01 0.04 -0.04 -0.07 86 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 87 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 88 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 89 1 0.01 0.00 -0.02 -0.02 0.01 0.06 -0.01 0.00 0.03 181 182 183 A A A Frequencies -- 1361.0202 1363.7522 1364.2502 Red. masses -- 1.3888 1.3069 1.3722 Frc consts -- 1.5158 1.4321 1.5047 IR Inten -- 38.3274 17.0079 3.7759 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.03 3 6 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.05 -0.06 0.02 4 6 0.02 0.00 0.02 0.02 0.00 0.01 -0.10 0.00 -0.07 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 6 1 0.06 -0.12 -0.02 0.03 -0.06 -0.01 -0.14 0.32 0.06 7 1 -0.04 -0.04 -0.21 -0.03 -0.03 -0.10 0.16 0.14 0.56 8 1 0.01 0.01 0.00 0.01 -0.01 0.02 -0.07 0.08 -0.14 9 1 0.09 0.06 -0.13 0.03 0.04 -0.07 -0.17 -0.20 0.36 10 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 13 1 -0.01 -0.02 -0.04 0.00 -0.02 -0.02 0.01 0.08 0.09 14 8 -0.01 0.01 0.01 -0.01 0.00 0.00 0.03 -0.02 -0.02 15 1 -0.01 -0.04 -0.08 -0.01 -0.03 -0.06 0.03 0.15 0.32 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.01 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 -0.05 0.06 0.03 0.00 0.00 0.00 -0.01 0.03 0.01 24 6 0.03 -0.04 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 25 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 26 6 -0.06 -0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 27 6 0.03 -0.09 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.03 28 1 0.29 -0.09 -0.18 0.01 0.00 0.00 0.10 -0.07 -0.06 29 1 -0.09 0.05 0.20 0.00 0.00 0.01 -0.02 0.01 0.03 30 1 0.20 0.33 0.02 0.00 0.01 -0.01 0.06 0.09 0.02 31 1 0.11 0.49 0.18 -0.01 0.01 0.00 0.05 0.15 0.06 32 1 -0.33 0.07 -0.03 -0.04 0.01 -0.01 -0.09 0.03 0.00 33 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.04 -0.10 0.00 0.00 -0.01 0.00 0.01 -0.03 37 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 38 1 -0.04 0.10 -0.11 0.00 0.00 0.00 -0.01 0.05 -0.06 39 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 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 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 44 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 45 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 46 6 0.00 0.01 0.02 0.02 0.03 0.00 0.00 0.01 0.00 47 6 0.00 0.00 0.00 -0.08 -0.05 -0.04 -0.01 -0.01 -0.01 48 6 0.00 0.00 -0.01 -0.01 0.03 -0.02 0.00 0.01 -0.01 49 6 0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 50 6 0.03 0.01 -0.01 -0.01 -0.04 -0.01 0.01 -0.01 0.00 51 1 -0.06 -0.08 -0.01 -0.13 -0.08 -0.09 -0.04 -0.03 -0.02 52 1 -0.02 0.02 0.05 0.17 0.06 0.07 0.03 0.02 0.03 53 1 -0.05 -0.03 0.06 0.02 0.07 -0.04 -0.01 0.00 0.01 54 1 -0.23 -0.03 0.06 -0.01 0.16 0.02 -0.06 0.02 0.02 55 1 -0.05 0.02 0.01 0.61 0.20 0.09 0.10 0.04 0.02 56 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 59 1 0.00 0.00 -0.01 0.01 0.02 -0.12 0.00 0.01 -0.03 60 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 61 1 -0.03 -0.04 0.06 0.02 0.04 -0.09 -0.01 0.00 0.00 62 6 -0.01 -0.01 -0.01 -0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 69 6 -0.01 -0.01 0.00 0.04 0.02 0.01 0.01 0.00 0.00 70 6 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 71 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 72 6 0.00 0.01 0.00 0.01 -0.05 0.01 0.00 -0.01 0.00 73 6 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 74 1 0.07 0.07 -0.01 -0.30 -0.32 0.02 -0.04 -0.05 0.00 75 1 0.00 0.01 -0.01 0.01 0.08 0.08 0.00 0.01 0.01 76 1 0.00 -0.05 -0.02 0.01 0.31 0.09 0.00 0.05 0.01 77 1 -0.01 0.00 -0.01 0.16 0.06 0.11 0.03 0.01 0.02 78 1 -0.01 0.01 0.01 0.00 -0.02 0.04 0.00 0.00 0.01 79 8 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.01 -0.05 -0.04 0.05 -0.01 -0.01 0.01 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 0.02 0.01 0.00 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 -0.01 -0.02 -0.07 0.07 0.13 -0.01 0.01 0.02 86 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.01 184 185 186 A A A Frequencies -- 1374.0417 1374.8618 1377.6574 Red. masses -- 1.2896 1.2751 1.4807 Frc consts -- 1.4345 1.4201 1.6558 IR Inten -- 2.8929 5.1256 32.6909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.02 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 3 6 0.02 -0.03 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.02 0.17 0.04 0.01 0.10 0.02 0.00 -0.04 -0.01 7 1 -0.07 -0.04 -0.11 -0.04 -0.02 -0.07 0.02 0.01 0.01 8 1 0.03 -0.03 0.03 0.02 -0.02 0.02 0.00 0.01 -0.01 9 1 0.18 -0.06 0.01 0.12 -0.04 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 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.05 -0.05 0.00 -0.03 -0.03 0.00 0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 24 6 0.02 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 25 6 -0.01 0.02 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 26 6 0.04 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 27 6 -0.09 0.00 -0.02 -0.06 0.01 -0.01 0.00 0.00 0.00 28 1 -0.04 -0.13 0.03 -0.02 -0.05 0.02 0.00 0.00 0.00 29 1 0.06 -0.01 -0.26 0.06 -0.02 -0.18 0.00 0.00 -0.01 30 1 -0.10 0.01 -0.11 -0.06 -0.01 -0.06 0.00 0.00 0.00 31 1 0.58 0.05 0.35 0.37 0.00 0.21 0.00 0.00 0.00 32 1 0.02 0.12 0.08 0.12 0.04 0.05 -0.01 0.00 0.00 33 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 36 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.05 0.06 -0.01 -0.04 0.04 0.00 0.00 0.00 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 46 6 0.00 0.02 0.00 0.00 -0.03 0.01 -0.01 0.01 -0.01 47 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 48 6 0.02 0.01 0.02 -0.03 -0.02 -0.03 0.02 0.00 0.01 49 6 -0.04 0.00 0.04 0.07 0.01 -0.06 -0.01 -0.01 0.00 50 6 -0.01 -0.03 -0.01 0.00 0.04 0.02 0.00 0.00 0.00 51 1 -0.01 -0.07 0.01 -0.02 0.12 -0.05 0.08 -0.05 0.08 52 1 -0.05 -0.07 -0.25 0.10 0.10 0.38 -0.07 -0.03 -0.09 53 1 0.14 0.18 -0.25 -0.23 -0.30 0.41 -0.01 0.03 -0.02 54 1 -0.02 0.15 0.02 0.08 -0.23 -0.04 -0.01 0.00 0.00 55 1 -0.10 0.12 0.04 0.14 -0.18 -0.05 -0.15 0.07 0.02 56 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 58 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 59 1 0.00 0.00 -0.02 -0.01 -0.01 0.04 0.00 -0.01 0.03 60 8 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 61 1 0.06 0.08 -0.14 -0.09 -0.12 0.20 0.00 0.00 -0.01 62 6 -0.01 -0.01 0.00 0.01 0.01 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 0.00 68 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.02 0.01 70 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.14 0.03 -0.04 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 72 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.02 73 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 74 1 0.03 0.03 -0.01 -0.05 -0.04 0.01 -0.35 -0.24 0.12 75 1 0.00 -0.01 -0.02 -0.01 0.02 0.03 -0.11 0.05 0.25 76 1 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.02 -0.27 -0.15 77 1 -0.04 0.00 -0.02 0.06 0.00 0.03 0.03 0.04 0.08 78 1 0.01 -0.01 -0.02 -0.03 0.02 0.03 -0.28 0.20 0.29 79 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 81 1 0.01 0.01 -0.01 -0.03 -0.02 0.03 -0.25 -0.16 0.25 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 -0.01 -0.01 0.00 -0.15 -0.12 -0.03 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.11 -0.25 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 88 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 89 1 0.00 0.00 0.01 0.01 0.00 -0.02 0.08 -0.03 -0.17 187 188 189 A A A Frequencies -- 1378.1973 1392.9398 1393.5574 Red. masses -- 1.4156 1.3579 1.3252 Frc consts -- 1.5842 1.5524 1.5162 IR Inten -- 65.5689 58.8530 4.1892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 -0.04 0.00 0.02 -0.02 0.00 0.01 2 6 -0.01 0.02 0.02 -0.09 0.07 -0.02 -0.04 0.03 -0.01 3 6 0.05 -0.12 -0.04 0.02 0.00 0.03 0.01 0.00 0.01 4 6 0.01 0.02 0.05 -0.01 -0.01 0.03 0.00 -0.01 0.01 5 6 0.01 0.01 -0.03 0.01 0.01 -0.03 0.00 0.01 -0.01 6 1 0.02 0.61 0.09 0.04 0.05 0.05 0.01 0.00 0.02 7 1 -0.31 -0.14 -0.20 0.02 -0.01 -0.10 0.02 0.00 -0.04 8 1 0.08 -0.12 0.15 0.06 -0.08 0.10 0.02 -0.03 0.04 9 1 -0.24 0.10 0.05 0.65 -0.38 0.12 0.32 -0.18 0.06 10 8 0.03 -0.01 -0.02 0.03 -0.01 -0.01 0.01 0.00 0.00 11 8 0.01 0.00 0.02 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 12 8 -0.02 0.03 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 13 1 -0.02 -0.30 -0.32 0.01 0.14 0.14 0.01 0.08 0.08 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.02 0.04 0.00 0.01 0.02 0.00 0.01 0.01 16 6 -0.01 0.03 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 17 8 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.00 22 1 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 24 6 -0.01 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 25 6 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 26 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 27 6 0.02 0.00 -0.01 0.04 0.00 0.02 0.01 0.00 0.01 28 1 0.08 0.04 -0.05 0.13 0.19 -0.06 0.10 0.12 -0.05 29 1 -0.06 0.02 0.22 0.02 -0.01 0.01 -0.07 0.01 0.08 30 1 0.00 0.04 -0.03 -0.03 0.07 -0.07 -0.09 0.03 -0.08 31 1 -0.17 -0.03 -0.12 -0.17 -0.03 -0.10 -0.06 -0.01 -0.03 32 1 0.01 -0.05 -0.02 0.01 -0.04 -0.03 -0.07 0.04 0.01 33 8 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 35 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 -0.04 0.00 -0.02 0.04 0.00 0.00 -0.01 37 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 -0.01 0.02 0.01 0.02 -0.02 0.00 0.01 -0.01 39 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.01 0.00 -0.01 -0.02 0.00 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 0.00 -0.01 0.00 0.00 -0.01 -0.01 46 6 0.00 0.00 0.00 -0.02 0.04 -0.02 0.05 -0.07 0.03 47 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.04 0.03 48 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.04 -0.03 -0.04 49 6 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.03 0.00 0.04 50 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.02 51 1 0.01 0.01 0.01 0.18 -0.20 0.20 -0.32 0.38 -0.37 52 1 0.00 0.00 0.00 -0.05 -0.02 -0.11 0.08 0.03 0.19 53 1 0.00 0.01 -0.01 -0.16 -0.02 0.15 0.32 0.07 -0.30 54 1 0.04 -0.01 -0.01 -0.02 0.03 0.02 0.01 -0.04 -0.03 55 1 0.00 -0.02 -0.01 0.03 0.11 0.04 -0.05 -0.23 -0.09 56 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 58 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 59 1 0.00 0.00 0.00 -0.01 -0.01 0.07 0.02 0.03 -0.13 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 61 1 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.02 0.02 -0.02 62 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 66 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 67 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 68 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 70 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 71 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 72 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 74 1 -0.02 -0.02 0.01 0.02 0.01 -0.01 -0.04 -0.02 0.02 75 1 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.02 0.05 -0.01 76 1 0.00 -0.01 -0.01 0.01 0.03 0.00 -0.01 -0.05 0.01 77 1 0.01 0.00 0.01 -0.02 0.01 -0.01 0.06 -0.02 0.02 78 1 -0.01 0.01 0.02 0.02 -0.03 -0.01 -0.04 0.06 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.02 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.03 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 -0.01 -0.01 0.00 0.01 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 1397.3671 1400.7588 1403.6819 Red. masses -- 1.3557 1.3108 1.5416 Frc consts -- 1.5597 1.5153 1.7896 IR Inten -- 2.8833 7.5609 319.4254 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.04 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.05 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.11 0.10 -0.07 -0.01 0.01 -0.01 0.00 0.00 0.00 10 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.01 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 -0.05 -0.09 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.04 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 26 6 0.04 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.52 0.43 -0.25 0.08 0.07 -0.04 0.04 0.04 -0.02 29 1 -0.19 0.03 0.24 -0.02 0.00 0.03 0.00 0.00 0.00 30 1 -0.33 -0.10 -0.18 -0.04 -0.01 -0.02 0.00 0.00 0.00 31 1 0.21 -0.09 0.08 0.02 -0.02 0.01 0.01 -0.01 0.00 32 1 0.06 0.09 0.09 0.05 0.02 0.03 0.04 0.00 0.01 33 8 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 37 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 0.05 -0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 39 6 -0.02 0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.01 -0.01 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 -0.02 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 44 1 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.01 -0.01 -0.01 -0.03 -0.02 -0.01 -0.02 -0.02 47 6 0.00 0.01 0.00 -0.01 -0.05 -0.02 -0.02 -0.03 -0.03 48 6 0.02 0.00 0.02 -0.03 0.00 -0.05 0.00 0.00 -0.02 49 6 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 50 6 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 51 1 0.07 -0.03 0.06 -0.01 0.12 -0.05 0.00 0.08 -0.04 52 1 -0.05 -0.03 -0.10 0.16 0.09 0.27 0.04 0.04 0.12 53 1 -0.07 0.02 0.04 0.10 -0.05 -0.03 0.02 -0.04 0.01 54 1 0.13 -0.02 -0.03 0.02 0.01 0.00 -0.02 0.01 0.01 55 1 0.04 -0.06 -0.03 -0.10 0.48 0.22 0.02 0.31 0.13 56 8 0.00 0.00 -0.01 0.01 -0.01 0.03 0.01 -0.01 0.02 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 0.00 0.00 0.00 0.00 0.00 59 1 0.00 -0.01 0.04 0.00 0.01 -0.05 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 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.02 62 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 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 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 67 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 68 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 69 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.04 0.05 70 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.04 -0.01 71 6 0.00 0.00 0.00 0.05 0.05 -0.02 -0.02 0.00 0.00 72 6 0.01 0.00 0.00 -0.07 0.01 0.03 0.03 -0.01 -0.02 73 6 -0.01 0.00 0.00 0.05 -0.02 -0.01 0.01 0.01 -0.01 74 1 0.00 -0.01 -0.01 -0.02 0.04 0.03 0.18 0.03 -0.12 75 1 0.02 0.03 -0.01 -0.23 -0.38 0.11 0.05 0.07 -0.07 76 1 0.00 0.02 0.02 0.10 -0.01 -0.23 -0.07 0.01 0.13 77 1 0.05 -0.01 0.02 -0.33 0.10 -0.06 -0.13 -0.03 -0.09 78 1 0.00 0.00 0.00 0.08 -0.24 0.02 -0.12 0.50 -0.15 79 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.02 0.02 80 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 81 1 0.00 0.00 0.00 0.04 0.01 -0.02 0.08 0.08 -0.11 82 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.03 0.02 0.00 0.02 0.02 0.00 84 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 85 1 -0.01 0.01 0.02 0.10 -0.07 -0.18 -0.03 0.03 0.06 86 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.05 -0.03 -0.12 87 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 0.08 88 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.02 89 1 0.00 0.00 0.01 -0.03 0.01 0.07 0.26 -0.08 -0.55 193 194 195 A A A Frequencies -- 1410.3635 1413.7375 1415.4203 Red. masses -- 1.4360 1.3437 1.3506 Frc consts -- 1.6830 1.5823 1.5942 IR Inten -- 53.7907 33.2324 8.4115 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.06 -0.01 7 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 8 1 0.00 0.00 0.00 0.01 -0.02 0.03 0.01 -0.02 0.02 9 1 -0.02 0.01 -0.01 0.02 -0.07 0.07 0.03 -0.06 0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.01 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 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.01 0.00 0.04 0.03 -0.02 0.04 0.04 -0.01 24 6 0.00 0.00 0.00 0.02 -0.06 -0.04 -0.01 -0.04 -0.01 25 6 0.00 0.00 0.01 0.02 0.01 -0.04 0.02 0.00 -0.06 26 6 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 0.01 0.02 27 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 28 1 0.06 0.07 -0.03 -0.23 -0.16 0.10 -0.20 -0.18 0.09 29 1 0.03 -0.01 -0.07 -0.14 0.06 0.26 -0.15 0.04 0.34 30 1 0.05 0.00 0.04 -0.09 -0.01 -0.05 -0.17 -0.03 -0.11 31 1 0.00 -0.02 -0.01 -0.07 0.08 0.00 -0.02 0.06 0.02 32 1 0.04 -0.01 0.00 -0.13 0.36 0.24 0.04 0.22 0.20 33 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 34 8 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 36 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 -0.01 0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.02 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.01 0.00 44 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 46 6 -0.01 -0.07 -0.02 0.01 -0.05 0.00 -0.01 0.06 -0.02 47 6 0.00 -0.04 -0.04 -0.02 0.01 -0.03 0.02 -0.03 0.02 48 6 0.01 0.01 0.02 0.04 0.01 0.06 -0.04 -0.01 -0.05 49 6 0.00 0.02 -0.02 0.00 0.03 -0.03 0.01 -0.01 0.01 50 6 0.03 0.01 0.01 -0.04 0.02 0.01 -0.04 -0.01 0.00 51 1 -0.07 0.26 -0.14 -0.07 0.25 -0.14 0.17 -0.24 0.20 52 1 0.03 -0.02 -0.09 -0.06 -0.10 -0.32 0.13 0.11 0.36 53 1 -0.09 -0.11 0.16 -0.19 -0.07 0.20 0.12 0.07 -0.14 54 1 -0.11 -0.01 0.04 0.28 -0.17 -0.10 0.28 0.00 -0.08 55 1 -0.22 0.48 0.19 0.02 0.07 0.00 -0.05 0.06 0.06 56 8 0.01 -0.01 0.04 0.00 0.00 0.02 0.00 -0.01 -0.01 57 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 59 1 -0.01 -0.01 0.08 -0.01 -0.02 0.11 0.00 0.01 -0.05 60 8 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 61 1 0.02 0.03 -0.08 0.07 0.11 -0.22 -0.02 -0.03 0.07 62 6 0.03 0.03 0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 63 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 0.02 0.01 67 1 -0.02 -0.04 -0.01 -0.01 -0.02 0.00 0.01 0.02 0.00 68 1 0.01 -0.05 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 69 6 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 70 6 0.03 0.02 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 71 6 -0.06 -0.05 0.04 0.02 0.02 -0.01 -0.03 -0.03 0.02 72 6 0.06 0.01 -0.05 -0.02 -0.01 0.02 0.04 0.02 -0.03 73 6 0.00 0.01 0.03 -0.01 0.00 -0.02 0.02 0.01 0.03 74 1 -0.07 -0.01 0.04 0.03 0.00 -0.03 -0.04 0.01 0.03 75 1 0.24 0.37 -0.12 -0.07 -0.11 0.04 0.13 0.19 -0.08 76 1 -0.15 -0.10 0.23 0.05 0.07 -0.07 -0.10 -0.12 0.13 77 1 -0.05 -0.11 -0.11 0.09 0.05 0.07 -0.18 -0.08 -0.13 78 1 -0.01 -0.05 0.07 0.01 -0.02 -0.01 -0.01 0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 -0.07 -0.05 0.08 0.02 0.01 -0.02 -0.03 -0.02 0.03 82 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 83 1 -0.07 -0.06 -0.01 0.02 0.02 0.00 -0.03 -0.02 -0.01 84 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.06 0.04 0.10 0.01 -0.01 -0.02 -0.02 0.03 0.04 86 6 -0.02 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 87 8 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 88 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.11 0.03 0.25 0.02 -0.01 -0.04 -0.03 0.01 0.07 196 197 198 A A A Frequencies -- 1422.9834 1424.4720 1428.7457 Red. masses -- 1.4072 1.4446 1.3768 Frc consts -- 1.6788 1.7271 1.6558 IR Inten -- 17.8895 4.8483 50.2858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 2 6 0.04 0.04 -0.07 -0.02 -0.02 0.04 0.00 0.00 0.00 3 6 -0.02 0.02 0.03 0.00 -0.02 -0.02 0.00 0.00 0.00 4 6 0.08 0.03 -0.03 -0.05 -0.02 0.03 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 0.02 -0.29 -0.02 0.04 0.22 0.03 0.01 0.02 0.01 7 1 -0.20 -0.10 0.11 0.12 0.06 -0.10 0.01 0.00 -0.01 8 1 0.07 -0.16 0.20 -0.03 0.07 -0.09 0.00 0.00 0.00 9 1 -0.30 -0.27 0.48 0.10 0.18 -0.26 0.00 0.01 -0.01 10 8 0.02 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 11 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 -0.05 -0.06 0.00 0.03 0.03 0.00 0.01 0.00 14 8 -0.02 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 -0.02 -0.12 -0.24 0.02 0.08 0.15 0.00 0.00 0.01 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 -0.02 -0.03 -0.01 -0.01 -0.04 -0.03 0.01 0.00 -0.01 24 6 0.01 -0.02 -0.04 0.04 -0.05 -0.08 -0.02 -0.01 0.00 25 6 0.02 0.02 0.04 0.00 0.04 0.06 -0.04 0.00 -0.03 26 6 -0.03 0.00 -0.02 -0.05 -0.01 -0.04 0.02 0.01 0.01 27 6 0.00 0.00 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 28 1 0.16 0.13 -0.08 0.08 0.19 -0.05 -0.03 -0.03 0.01 29 1 0.00 0.02 -0.23 0.04 0.03 -0.28 0.04 -0.01 0.20 30 1 0.16 0.00 0.14 0.30 0.01 0.23 -0.02 -0.06 0.02 31 1 0.04 -0.01 0.00 -0.13 0.00 -0.07 0.01 0.00 0.01 32 1 0.13 0.22 0.18 0.08 0.49 0.33 0.20 0.12 0.16 33 8 -0.01 -0.01 0.02 -0.02 -0.01 0.04 0.00 -0.01 0.01 34 8 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 -0.02 35 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 0.01 -0.01 36 1 0.01 0.04 -0.09 0.01 0.03 -0.06 -0.02 -0.08 0.19 37 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 38 1 -0.01 0.01 -0.01 0.03 0.00 -0.01 -0.02 0.06 -0.06 39 6 -0.01 0.01 0.01 -0.01 0.02 0.02 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 1 -0.01 -0.03 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 44 1 -0.01 -0.02 -0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 45 1 0.01 -0.02 -0.01 0.01 -0.04 -0.02 0.00 0.00 0.00 46 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 47 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.00 48 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.01 49 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 50 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.05 -0.01 0.00 51 1 0.00 -0.05 0.02 0.03 -0.08 0.05 -0.03 -0.01 0.00 52 1 0.03 0.01 0.03 0.09 0.01 0.06 0.02 -0.02 -0.07 53 1 0.04 -0.03 -0.01 0.06 -0.06 0.01 0.00 -0.06 0.05 54 1 -0.04 0.02 0.01 0.12 -0.02 -0.04 -0.32 0.09 0.11 55 1 0.00 -0.05 -0.01 0.01 -0.07 -0.02 0.00 -0.04 -0.02 56 8 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 -0.03 0.00 0.01 -0.05 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 0.00 0.00 -0.01 0.02 0.04 -0.08 -0.01 -0.02 0.05 62 6 0.00 -0.01 0.00 -0.01 -0.01 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 0.01 0.01 0.01 0.01 67 1 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 68 1 0.00 0.01 0.00 0.00 0.02 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 -0.02 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.03 71 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.08 0.08 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 73 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 74 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 75 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.11 -0.38 -0.29 76 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.06 0.11 -0.05 77 1 -0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 78 1 0.00 0.01 0.00 -0.01 0.02 0.00 -0.16 0.44 -0.07 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.02 83 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.24 -0.23 -0.04 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 0.00 0.00 0.00 0.00 -0.04 0.03 0.07 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 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 0.00 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.02 0.18 199 200 201 A A A Frequencies -- 1429.0138 1434.7942 1435.2852 Red. masses -- 1.3223 1.4891 1.4008 Frc consts -- 1.5909 1.8061 1.7002 IR Inten -- 7.8029 13.4040 30.2773 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 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 -0.01 -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 -0.02 -0.03 -0.01 -0.04 -0.02 -0.02 0.02 0.01 0.01 7 1 -0.01 0.00 0.02 0.02 0.01 0.01 -0.01 -0.01 0.00 8 1 0.00 0.00 0.00 -0.01 0.03 -0.03 0.01 -0.01 0.01 9 1 0.00 -0.01 0.01 0.07 0.01 -0.05 -0.04 0.00 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 -0.01 -0.01 0.00 -0.01 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 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.00 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 24 6 0.03 0.02 0.01 -0.07 0.01 0.01 0.04 0.00 0.00 25 6 0.05 0.00 0.04 0.15 -0.02 0.02 -0.07 0.01 -0.01 26 6 -0.02 -0.02 -0.01 -0.04 -0.01 -0.01 0.02 0.00 0.00 27 6 0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 0.00 28 1 0.04 0.03 -0.02 -0.12 -0.06 0.05 0.06 0.03 -0.03 29 1 -0.06 0.02 -0.27 -0.33 0.09 -0.15 0.15 -0.04 0.05 30 1 0.00 0.08 -0.06 -0.13 0.08 -0.14 0.07 -0.04 0.07 31 1 -0.01 0.00 -0.01 -0.10 0.07 -0.03 0.04 -0.03 0.01 32 1 -0.32 -0.22 -0.26 0.40 0.00 0.13 -0.21 0.00 -0.07 33 8 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 34 8 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 -0.01 0.01 35 8 -0.02 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.01 -0.01 36 1 0.03 0.11 -0.27 0.05 0.18 -0.40 -0.02 -0.08 0.18 37 8 0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 38 1 0.02 -0.08 0.09 0.04 -0.13 0.14 -0.02 0.06 -0.07 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 0.00 0.00 0.00 0.00 44 1 0.00 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 0.01 0.00 0.00 0.00 0.00 46 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 47 6 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.02 0.00 0.00 48 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 49 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 50 6 -0.07 0.01 0.00 0.03 0.00 -0.01 -0.02 0.00 0.00 51 1 0.07 0.01 0.03 -0.02 -0.02 -0.01 0.04 -0.01 0.03 52 1 0.03 0.00 0.00 -0.08 0.02 0.05 0.05 0.01 0.03 53 1 -0.02 0.05 -0.01 -0.03 0.07 -0.04 0.02 -0.01 0.00 54 1 0.47 -0.12 -0.15 -0.16 0.04 0.05 0.14 -0.03 -0.04 55 1 0.05 0.02 0.01 -0.13 0.09 0.04 -0.11 0.05 0.02 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 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.01 -0.01 0.08 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 61 1 0.03 0.04 -0.09 -0.04 -0.06 0.12 0.01 0.02 -0.04 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 0.01 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 70 6 0.02 -0.03 -0.02 -0.01 -0.04 0.00 -0.02 -0.09 0.01 71 6 -0.03 0.05 0.06 0.01 0.00 -0.04 0.02 -0.02 -0.09 72 6 0.00 -0.02 -0.02 -0.01 -0.01 0.02 -0.01 0.00 0.02 73 6 0.02 0.01 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 74 1 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 -0.01 0.01 75 1 -0.04 -0.22 -0.22 -0.04 0.05 0.14 -0.05 0.18 0.31 76 1 0.01 0.03 0.00 0.03 0.07 -0.01 -0.01 0.01 0.01 77 1 -0.14 -0.02 -0.08 0.19 0.06 0.13 0.04 0.09 0.10 78 1 -0.10 0.26 -0.04 -0.10 0.27 -0.04 -0.22 0.54 -0.07 79 8 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.02 80 8 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 81 1 -0.04 -0.01 0.02 0.08 0.06 -0.08 0.19 0.13 -0.20 82 8 0.03 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.02 83 1 -0.17 -0.16 -0.03 0.09 0.08 0.02 0.20 0.18 0.04 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 85 1 -0.03 0.02 0.04 0.00 0.00 0.00 0.04 -0.03 -0.07 86 6 -0.01 0.00 0.02 -0.01 0.01 0.03 -0.02 0.01 0.05 87 8 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -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 -0.05 0.01 0.11 -0.06 0.02 0.14 -0.13 0.03 0.29 202 203 204 A A A Frequencies -- 1439.3252 1441.4995 1445.6672 Red. masses -- 1.2971 1.8546 1.4086 Frc consts -- 1.5832 2.2705 1.7345 IR Inten -- 43.4443 47.5892 21.9222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.10 -0.02 0.09 -0.01 0.00 0.01 2 6 0.01 0.00 0.00 0.06 -0.02 -0.01 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 -0.06 0.06 -0.02 0.00 0.01 0.00 4 6 -0.01 -0.01 0.01 -0.11 -0.07 0.10 -0.01 -0.01 0.01 5 6 0.01 0.00 -0.01 0.04 0.02 -0.07 0.00 0.00 -0.01 6 1 0.06 0.00 0.01 0.38 -0.14 0.03 0.03 -0.04 0.00 7 1 0.04 0.02 -0.04 0.43 0.17 -0.32 0.05 0.02 -0.03 8 1 0.02 -0.02 0.02 0.11 -0.09 0.10 0.01 -0.01 0.01 9 1 -0.05 0.00 0.02 -0.33 -0.01 0.16 -0.03 -0.01 0.02 10 8 0.01 0.00 -0.01 0.04 0.00 -0.04 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 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.02 0.02 0.01 0.13 0.14 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.02 0.03 0.03 0.16 0.32 0.00 0.02 0.03 16 6 0.00 0.01 0.00 -0.01 0.04 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 0.04 -0.06 -0.02 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.01 0.00 23 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.02 25 6 -0.03 0.01 0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 26 6 0.00 0.01 0.00 0.00 0.03 0.01 0.00 -0.01 0.01 27 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 28 1 0.04 0.02 -0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.01 29 1 0.07 -0.02 -0.01 -0.09 0.02 -0.03 -0.01 0.00 0.01 30 1 0.07 -0.04 0.09 -0.05 -0.10 0.05 -0.06 0.03 -0.08 31 1 0.02 -0.01 0.01 0.03 0.02 0.03 0.00 0.00 0.00 32 1 -0.08 0.05 0.00 0.02 -0.07 -0.04 -0.07 -0.08 -0.07 33 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 35 8 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.05 0.10 0.01 0.03 -0.07 0.01 0.03 -0.07 37 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.01 0.05 -0.06 -0.01 0.07 -0.09 0.01 -0.03 0.04 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 0.01 0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.03 -0.02 47 6 0.04 -0.03 0.00 -0.01 0.00 0.00 0.06 0.00 0.02 48 6 0.06 -0.01 -0.04 0.00 0.01 0.01 -0.09 -0.02 0.00 49 6 0.00 -0.05 0.01 0.01 -0.01 0.00 -0.02 0.09 0.00 50 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.02 51 1 0.00 -0.03 0.00 -0.02 0.02 -0.02 0.12 -0.07 0.12 52 1 -0.21 0.07 0.29 -0.01 -0.01 -0.06 0.37 -0.02 -0.01 53 1 -0.01 0.20 -0.18 -0.02 0.02 0.00 0.15 -0.35 0.18 54 1 0.15 -0.06 -0.07 -0.01 0.00 0.00 -0.01 0.06 0.04 55 1 -0.29 0.23 0.11 0.09 -0.04 -0.02 -0.37 0.04 0.03 56 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 57 8 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 0.01 -0.03 58 8 -0.02 0.02 -0.02 0.00 0.00 0.00 0.02 -0.01 0.02 59 1 -0.03 -0.06 0.31 0.00 0.00 -0.03 0.04 0.06 -0.25 60 8 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 61 1 -0.04 -0.07 0.16 -0.01 -0.01 0.02 0.10 0.16 -0.33 62 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -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 -0.01 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 69 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 70 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 71 6 0.00 0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.00 72 6 0.01 -0.03 0.02 0.00 0.01 -0.01 0.01 -0.02 0.02 73 6 -0.07 0.01 -0.01 0.02 0.00 0.00 -0.05 0.00 -0.01 74 1 0.04 -0.02 -0.02 -0.01 0.01 0.01 0.03 -0.02 -0.02 75 1 -0.02 -0.11 -0.09 0.00 0.02 0.01 -0.01 -0.04 -0.02 76 1 0.06 0.20 0.00 -0.02 -0.04 0.00 0.05 0.11 -0.01 77 1 0.49 0.01 0.21 -0.13 0.00 -0.05 0.38 0.01 0.16 78 1 0.06 -0.06 -0.02 -0.02 0.01 0.01 0.06 -0.04 -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 -0.01 81 1 -0.07 -0.05 0.07 0.02 0.01 -0.02 -0.05 -0.03 0.05 82 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.05 -0.05 -0.01 0.01 0.01 0.00 -0.01 -0.01 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 0.05 0.09 0.01 -0.01 -0.02 -0.04 0.04 0.07 86 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.02 -0.01 -0.05 -0.01 0.00 0.01 0.03 -0.01 -0.07 205 206 207 A A A Frequencies -- 1457.0391 1459.7135 1481.0835 Red. masses -- 1.3314 1.6097 1.1846 Frc consts -- 1.6654 2.0208 1.5310 IR Inten -- 52.1690 31.3625 45.2277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.15 -0.05 0.01 0.04 0.01 0.00 0.00 0.00 7 1 0.09 0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.10 -0.01 0.06 0.03 0.00 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.08 -0.07 0.00 0.03 0.02 0.00 0.00 0.00 14 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.04 0.08 0.00 -0.01 -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 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 24 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 25 6 -0.04 0.03 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 26 6 0.00 -0.11 -0.02 0.00 0.04 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 0.06 0.01 -0.04 -0.03 -0.01 0.02 0.00 0.00 0.00 29 1 0.23 -0.03 0.12 -0.09 0.01 -0.03 0.00 0.00 0.00 30 1 0.00 0.45 -0.41 -0.04 -0.15 0.10 0.00 0.00 0.00 31 1 -0.02 -0.07 -0.07 0.00 0.03 0.02 0.00 0.00 0.00 32 1 0.00 0.09 0.06 -0.04 -0.07 -0.06 0.00 0.00 0.00 33 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 35 8 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.04 0.10 0.01 0.04 -0.08 0.00 0.00 -0.01 37 8 -0.01 0.05 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 38 1 0.09 -0.39 0.45 -0.03 0.12 -0.14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 45 1 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 47 6 -0.01 0.00 0.00 -0.03 0.01 0.01 0.01 0.01 0.00 48 6 0.04 -0.02 -0.01 0.12 -0.07 -0.05 0.00 0.00 0.00 49 6 -0.03 0.02 0.00 -0.10 0.09 0.01 0.00 0.00 0.00 50 6 0.01 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 51 1 -0.01 -0.02 0.00 0.01 -0.06 0.03 0.00 0.00 0.00 52 1 -0.07 0.01 0.11 -0.14 0.04 0.35 0.00 0.00 0.00 53 1 0.03 -0.05 0.00 0.16 -0.28 0.06 0.00 -0.01 0.01 54 1 -0.05 0.00 0.02 -0.12 0.02 0.05 -0.02 0.00 0.00 55 1 0.06 -0.03 -0.01 0.18 -0.12 -0.04 -0.03 -0.03 -0.02 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 0.01 -0.01 -0.03 0.03 -0.03 0.00 0.00 0.00 59 1 -0.02 -0.04 0.16 -0.07 -0.12 0.51 0.00 0.00 0.01 60 8 0.00 -0.01 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 61 1 0.02 0.04 -0.08 0.13 0.20 -0.41 0.00 0.00 -0.01 62 6 0.00 0.00 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 -0.01 0.00 0.00 -0.01 0.00 66 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.04 0.02 67 1 0.00 0.01 0.00 0.01 0.02 0.01 0.03 0.06 0.01 68 1 0.00 0.01 0.00 -0.01 0.04 0.00 -0.02 0.06 0.00 69 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 72 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.03 -0.08 73 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.02 0.00 74 1 -0.01 0.00 0.00 -0.02 0.01 0.01 0.03 -0.01 -0.03 75 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.07 0.00 76 1 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.34 0.40 0.44 77 1 -0.03 0.00 -0.01 -0.08 0.00 -0.03 0.05 -0.03 -0.02 78 1 -0.01 0.01 0.01 -0.03 0.01 0.02 -0.02 -0.04 0.03 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 -0.02 0.01 0.01 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.06 85 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.34 -0.28 -0.54 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 0.02 -0.02 0.01 0.04 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1492.1631 1492.6771 1493.3506 Red. masses -- 1.2627 1.2414 1.2459 Frc consts -- 1.6565 1.6297 1.6370 IR Inten -- 101.6616 30.4883 11.0515 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 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 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 0.00 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 0.02 0.02 -0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 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 0.01 0.00 0.00 0.01 0.02 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 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 -0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.04 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.05 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.61 0.04 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.37 0.38 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.43 0.26 46 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -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 0.00 0.01 0.00 -0.01 0.03 -0.03 0.00 0.00 0.00 52 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 53 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 0.00 -0.01 54 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.04 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 -0.01 0.00 0.00 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 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 62 6 0.01 0.03 0.01 0.01 0.06 0.02 0.00 0.00 0.00 63 8 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 0.00 0.00 0.00 64 8 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 65 6 -0.01 -0.04 -0.01 -0.01 -0.08 -0.02 0.00 0.00 0.00 66 1 0.04 0.20 0.12 0.08 0.39 0.24 0.00 0.00 0.00 67 1 0.09 0.19 0.06 0.19 0.40 0.15 0.00 0.00 0.00 68 1 -0.05 0.28 -0.05 -0.13 0.57 -0.09 0.00 0.00 0.00 69 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.03 -0.02 -0.10 -0.01 0.01 0.05 0.00 0.00 0.00 71 6 -0.03 0.00 0.03 0.01 0.00 -0.02 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 74 1 -0.02 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 75 1 0.01 0.00 -0.09 0.00 0.02 0.06 0.00 0.00 0.00 76 1 0.03 -0.02 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 77 1 0.06 0.00 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 78 1 -0.39 -0.30 0.39 0.18 0.15 -0.19 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 0.01 0.06 0.00 -0.01 -0.03 0.00 0.00 0.00 81 1 0.41 0.23 -0.38 -0.20 -0.11 0.18 0.00 0.00 0.00 82 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 -0.02 0.00 0.01 0.02 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 0.00 85 1 -0.04 0.03 0.08 -0.01 0.02 0.02 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 0.01 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 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1500.2506 1510.5410 1512.5186 Red. masses -- 1.4058 1.1874 1.0479 Frc consts -- 1.8642 1.5963 1.4124 IR Inten -- 6.0154 3.4296 6.7806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.13 -0.08 0.01 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.07 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 6 1 0.19 0.34 0.16 -0.01 -0.02 -0.01 0.00 0.00 0.00 7 1 -0.11 -0.07 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 8 1 0.01 -0.03 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 9 1 -0.16 0.11 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.54 0.58 0.00 -0.03 -0.03 0.00 0.00 0.00 14 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.07 -0.14 0.00 0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.03 -0.06 -0.06 0.00 0.00 0.00 20 1 -0.01 0.02 0.05 -0.14 0.24 0.50 0.00 0.00 0.00 21 1 -0.02 0.04 0.01 -0.37 0.45 0.17 0.00 0.00 0.00 22 1 0.00 0.03 0.02 -0.01 0.37 0.37 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.04 0.13 -0.13 0.00 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.08 -0.11 0.12 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 0.01 0.01 0.00 0.03 0.01 0.02 0.00 0.00 0.00 44 1 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 45 1 0.00 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 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 -0.01 0.00 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.04 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.25 0.27 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.26 -0.33 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.05 -0.49 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 -0.01 0.01 0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1513.7073 1521.6131 1521.9168 Red. masses -- 1.0482 1.0468 1.0475 Frc consts -- 1.4151 1.4280 1.4295 IR Inten -- 7.7500 8.8522 8.1738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.02 0.01 0.02 0.03 0.00 0.00 0.00 21 1 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 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 0.01 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 0.01 0.00 0.00 0.00 40 8 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.04 0.02 -0.03 -0.04 -0.03 0.03 0.00 0.00 0.00 43 1 0.56 -0.25 0.40 -0.10 -0.27 0.00 0.00 0.00 0.00 44 1 0.22 -0.23 -0.35 0.65 0.20 -0.03 0.00 0.00 0.00 45 1 -0.14 0.17 0.44 0.03 0.50 -0.45 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 -0.03 0.03 -0.04 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.59 -0.33 0.02 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.58 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.26 -0.03 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 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 -- 1523.7102 1535.8721 1712.7576 Red. masses -- 1.0467 1.0522 8.0861 Frc consts -- 1.4318 1.4624 13.9759 IR Inten -- 15.4891 14.1773 76.7281 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 0.38 -0.30 0.30 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.30 -0.34 6 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 0.04 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.10 0.21 8 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.08 -0.25 0.44 9 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.05 0.06 -0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.06 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.09 17 8 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 19 6 0.04 0.03 -0.03 -0.05 0.02 -0.03 0.00 0.00 0.00 20 1 -0.16 -0.17 -0.40 0.68 0.02 0.04 -0.03 0.02 0.03 21 1 -0.44 -0.48 0.29 -0.18 0.22 0.07 0.00 0.02 -0.01 22 1 0.10 0.10 0.50 0.20 -0.55 0.33 -0.01 0.04 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 -0.01 0.00 0.01 0.01 0.01 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 -0.01 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.02 -0.02 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 0.00 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 0.00 220 221 222 A A A Frequencies -- 1813.6936 1819.4523 1822.5306 Red. masses -- 11.7789 12.3252 11.8077 Frc consts -- 22.8288 24.0396 23.1082 IR Inten -- 422.7184 105.5686 226.2205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.06 0.03 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 0.01 0.04 -0.03 0.02 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.02 0.03 0.01 -0.04 0.00 0.00 0.00 8 1 0.01 0.02 -0.03 0.03 0.05 -0.06 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.02 0.00 0.00 0.00 16 6 0.25 -0.14 -0.23 0.48 -0.29 -0.43 0.00 0.00 0.00 17 8 -0.01 0.01 0.01 -0.02 0.02 0.02 0.00 0.00 0.00 18 8 -0.16 0.09 0.15 -0.31 0.18 0.29 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 20 1 0.02 0.00 -0.04 0.02 0.00 -0.08 0.00 0.00 0.00 21 1 0.04 -0.04 -0.02 0.08 -0.08 -0.04 0.00 0.00 0.00 22 1 0.00 -0.03 0.00 -0.01 -0.07 -0.06 0.00 0.00 0.00 23 6 -0.03 -0.05 0.01 0.02 0.02 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 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.05 0.10 -0.02 -0.03 -0.05 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 30 1 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 1 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 33 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.44 0.42 -0.35 -0.24 -0.23 0.19 -0.01 -0.02 0.01 40 8 -0.04 -0.01 0.04 0.02 0.01 -0.02 0.00 0.00 0.00 41 8 -0.28 -0.27 0.22 0.15 0.14 -0.12 0.01 0.01 -0.01 42 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 1 -0.07 -0.20 -0.02 0.04 0.11 0.01 0.00 0.01 0.00 44 1 0.01 -0.08 -0.13 -0.01 0.04 0.07 0.00 0.00 0.00 45 1 0.06 -0.10 -0.09 -0.03 0.05 0.05 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.04 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 -0.03 0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.03 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 0.01 0.00 0.00 0.01 62 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.45 -0.46 0.46 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.04 64 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.29 0.29 -0.30 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.11 0.11 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.11 0.06 68 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.22 -0.02 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 0.01 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 0.01 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 -0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 223 224 225 A A A Frequencies -- 1863.1939 3031.6692 3041.7359 Red. masses -- 10.0723 1.0842 1.0853 Frc consts -- 20.6014 5.8710 5.9161 IR Inten -- 261.5111 21.9346 37.3031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.02 -0.08 -0.01 -0.01 0.02 4 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.04 -0.07 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.18 -0.17 0.90 0.06 0.06 -0.29 7 1 0.00 0.00 0.00 -0.12 0.27 -0.01 -0.40 0.86 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 9 1 0.00 0.00 0.00 -0.06 -0.11 -0.10 0.01 0.02 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 -0.01 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 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 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 -0.01 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 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.03 -0.02 -0.01 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 -0.01 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 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 8 -0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.54 0.50 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 87 8 -0.04 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 8 -0.32 -0.31 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.17 0.07 0.46 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3043.0373 3046.9383 3050.3900 Red. masses -- 1.0841 1.0859 1.0855 Frc consts -- 5.9149 5.9395 5.9513 IR Inten -- 15.0849 29.2495 18.3542 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 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.01 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 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 -0.08 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 0.22 0.97 -0.03 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.03 -0.03 -0.05 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 -0.01 -0.05 0.06 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 0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 -0.01 -0.02 -0.01 0.00 0.02 -0.01 0.01 0.02 52 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.93 -0.27 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.10 -0.13 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 55 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.08 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.06 0.04 -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 0.79 -0.42 0.35 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.14 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.14 -0.06 -0.15 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 -- 3051.2620 3067.3684 3067.5247 Red. masses -- 1.0822 1.0856 1.0862 Frc consts -- 5.9364 6.0178 6.0219 IR Inten -- 9.6651 5.5236 26.8102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.15 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.32 0.72 0.59 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 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 -0.01 0.00 0.00 46 6 0.05 -0.02 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.60 0.20 0.77 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 54 1 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.01 -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 0.00 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 0.01 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 0.03 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 0.04 -0.05 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.25 0.25 -0.32 0.00 0.00 0.00 75 1 0.02 -0.01 0.01 -0.05 0.03 -0.02 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.17 0.03 -0.11 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.24 -0.52 0.62 0.00 -0.01 0.01 78 1 -0.01 0.00 -0.01 -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 0.00 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 -- 3070.3758 3073.4264 3074.3732 Red. masses -- 1.0869 1.0339 1.0860 Frc consts -- 6.0373 5.7543 6.0476 IR Inten -- 25.8716 25.6950 1.3676 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 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 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 -0.03 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.44 -0.24 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.40 0.03 0.65 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.38 -0.11 0.07 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 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 0.01 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 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.05 -0.04 -0.05 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.19 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.55 0.47 0.65 0.00 0.00 0.00 -0.01 -0.01 -0.01 54 1 -0.02 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 0.02 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 -0.01 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 0.00 0.00 0.00 0.02 -0.02 0.02 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.03 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 -0.05 0.01 -0.04 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 -0.01 0.00 0.00 0.00 -0.19 0.18 -0.24 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 76 1 0.01 0.00 0.01 0.00 0.00 0.00 0.61 -0.10 0.43 77 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.02 78 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 -0.16 -0.38 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 0.01 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 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3078.2415 3081.3749 3083.7620 Red. masses -- 1.0868 1.0294 1.0811 Frc consts -- 6.0677 5.7589 6.0570 IR Inten -- 48.8552 28.8553 43.8612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 0.01 0.00 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 -0.01 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 -0.01 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.25 0.05 0.37 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.17 0.41 -0.44 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.62 0.05 0.13 -0.01 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 0.00 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 0.01 -0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 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 0.01 0.00 66 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.07 0.16 67 1 0.01 0.00 0.00 0.00 0.00 0.00 0.17 -0.05 -0.04 68 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.09 -0.03 -0.10 69 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.03 0.03 -0.04 70 6 -0.04 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 72 6 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.02 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 74 1 -0.17 0.17 -0.22 0.01 -0.01 0.01 0.37 -0.37 0.47 75 1 0.21 -0.11 0.09 0.00 0.00 0.00 0.06 -0.03 0.03 76 1 0.34 -0.06 0.24 0.00 0.00 0.00 0.33 -0.05 0.23 77 1 0.01 0.03 -0.03 0.00 0.00 0.00 -0.14 -0.30 0.36 78 1 0.52 0.24 0.56 0.00 0.00 0.00 0.05 0.02 0.05 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 -0.02 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 -0.01 0.00 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3084.1198 3090.6831 3112.1619 Red. masses -- 1.0335 1.0825 1.0879 Frc consts -- 5.7920 6.0921 6.2080 IR Inten -- 20.0013 5.7948 11.2210 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 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.04 0.01 -0.07 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 -0.06 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 1 0.00 0.00 0.00 0.48 -0.11 0.86 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.56 0.46 0.68 31 1 0.00 0.00 0.00 0.02 0.02 -0.04 0.03 0.02 -0.06 32 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 45 1 0.01 0.00 0.00 0.01 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 0.01 0.00 -0.01 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 -0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 55 1 0.00 -0.01 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 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.18 -0.24 0.52 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.55 -0.18 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.28 -0.09 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.01 -0.01 0.01 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.10 0.10 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.10 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.04 0.09 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.02 -0.01 -0.02 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 -- 3119.3831 3121.0403 3128.4232 Red. masses -- 1.0877 1.0875 1.0868 Frc consts -- 6.2356 6.2415 6.2671 IR Inten -- 10.8589 17.0941 7.7834 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 0.02 0.05 -0.07 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.21 -0.57 0.76 -0.01 -0.02 0.02 -0.04 -0.11 0.15 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 0.03 -0.08 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 50 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 -0.08 51 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.01 0.05 52 1 0.00 0.00 0.00 0.00 -0.09 0.02 0.00 0.00 0.00 53 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.06 0.05 0.07 54 1 -0.05 0.03 -0.18 0.00 0.00 -0.01 0.23 -0.14 0.93 55 1 0.00 0.01 -0.03 -0.03 -0.41 0.90 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 0.01 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 -0.03 0.03 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3153.7646 3158.9404 3163.0499 Red. masses -- 1.1036 1.1079 1.1081 Frc consts -- 6.4671 6.5139 6.5321 IR Inten -- 28.9938 17.7153 14.7116 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 0.04 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.68 -0.36 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.32 -0.03 -0.50 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.19 -0.07 0.06 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 -0.07 0.03 -0.05 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 44 1 0.00 -0.01 0.01 0.17 -0.47 0.50 0.00 0.00 0.00 45 1 0.01 0.00 0.00 0.69 0.06 0.13 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 -0.07 -0.01 0.06 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.28 -0.61 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 -0.22 -0.15 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3183.1801 3191.9284 3192.7296 Red. masses -- 1.0862 1.1074 1.1068 Frc consts -- 6.4847 6.6477 6.6473 IR Inten -- 3.7800 12.4654 4.8082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 0.01 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.34 -0.19 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.10 -0.01 0.17 22 1 0.01 0.00 0.00 0.03 0.01 -0.01 0.84 0.25 -0.16 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 0.04 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.01 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 0.00 0.00 0.00 30 1 -0.04 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.44 -0.28 0.84 0.00 0.00 0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.06 0.01 -0.07 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.49 0.09 0.74 0.02 0.00 -0.03 44 1 0.00 0.00 0.00 0.10 -0.21 0.22 0.00 0.01 -0.01 45 1 0.00 0.00 0.00 -0.29 -0.02 -0.08 0.01 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 0.00 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 -- 3193.9225 3227.7185 3543.3063 Red. masses -- 1.1078 1.0908 1.0643 Frc consts -- 6.6582 6.6955 7.8732 IR Inten -- 11.6602 0.1886 140.5128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.08 0.01 0.03 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.91 -0.09 -0.40 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 -0.01 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 0.00 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 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.11 -0.13 0.27 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.29 -0.09 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.57 0.17 0.66 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 -0.01 -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 0.00 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 0.01 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.01 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.67 -0.72 -0.16 253 254 255 A A A Frequencies -- 3578.2336 3595.4631 3666.8765 Red. masses -- 1.0669 1.0665 1.0646 Frc consts -- 8.0487 8.1232 8.4342 IR Inten -- 401.0282 311.8358 80.3082 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 0.01 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 -0.06 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.89 0.31 -0.31 0.02 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.08 -0.08 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 0.01 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.04 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.60 0.68 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 0.01 0.01 -0.01 0.01 0.01 84 8 0.00 0.00 0.00 0.05 -0.01 0.03 0.00 0.00 0.00 85 1 0.02 0.00 0.01 -0.84 0.18 -0.51 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 -0.01 -0.01 0.00 256 257 258 A A A Frequencies -- 3685.3952 3693.8938 3720.3957 Red. masses -- 1.0651 1.0647 1.0657 Frc consts -- 8.5235 8.5592 8.6906 IR Inten -- 69.3673 106.4105 111.5203 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.10 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 37 8 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.09 0.70 0.69 0.01 0.04 0.04 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 0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.92 -0.39 -0.04 60 8 0.00 0.00 0.00 0.03 -0.05 -0.02 0.00 0.00 0.00 61 1 0.03 -0.05 -0.02 -0.49 0.81 0.32 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 0.01 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 -0.01 -0.01 0.00 259 260 261 A A A Frequencies -- 3740.8058 3742.8082 3743.5011 Red. masses -- 1.0662 1.0655 1.0665 Frc consts -- 8.7908 8.7945 8.8059 IR Inten -- 37.2045 45.6621 19.4941 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 -0.06 -0.02 0.01 15 1 0.00 0.00 0.00 0.03 0.01 -0.01 0.90 0.37 -0.20 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 -0.06 0.00 -0.01 0.00 0.00 0.00 36 1 -0.01 0.00 0.00 0.97 0.04 0.21 -0.03 0.00 -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 0.00 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 -0.01 0.01 0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.37 0.35 0.86 0.00 0.00 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 0.00 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 ------------------- - 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 0.99983 0.00415 0.01802 Y -0.00173 0.99122 -0.13221 Z -0.01841 0.13215 0.99106 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00650 0.00106 0.00100 Rotational constants (GHZ): 0.13538 0.02207 0.02079 Zero-point vibrational energy 1846724.4 (Joules/Mol) 441.37772 (Kcal/Mol) Warning -- explicit consideration of 86 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 11.74 14.34 20.71 22.11 31.28 (Kelvin) 41.68 46.47 48.03 54.07 63.08 69.86 76.49 86.69 92.27 102.44 117.87 120.85 124.98 140.73 141.20 158.77 162.83 168.97 173.98 179.80 185.21 192.17 195.21 209.10 233.97 242.12 250.12 253.73 260.12 276.16 284.72 300.12 308.83 309.86 323.80 326.06 335.66 353.23 370.25 399.11 408.95 419.15 427.22 429.37 442.06 448.24 452.63 468.80 475.55 476.92 486.37 492.76 526.88 543.17 559.06 562.67 569.55 586.09 596.86 622.87 628.48 633.20 643.35 650.34 662.24 663.67 679.82 701.43 704.89 717.32 730.48 746.12 747.63 769.88 792.03 803.62 822.33 855.74 865.44 869.17 888.97 911.87 912.94 926.05 940.54 952.14 981.00 991.40 1050.29 1055.24 1061.12 1084.68 1092.61 1107.80 1147.89 1160.33 1161.27 1179.17 1185.12 1193.05 1205.90 1216.64 1219.39 1234.13 1236.65 1244.89 1269.59 1280.61 1295.27 1318.72 1339.24 1343.61 1357.09 1375.95 1382.74 1385.16 1411.86 1436.17 1451.45 1477.46 1488.44 1501.32 1507.34 1512.28 1517.31 1525.32 1531.03 1542.87 1555.43 1562.04 1574.23 1584.26 1592.87 1595.38 1597.93 1609.97 1614.04 1617.75 1624.78 1631.83 1636.88 1648.10 1666.66 1671.10 1687.87 1691.08 1704.02 1704.13 1704.31 1721.94 1733.46 1749.77 1753.50 1754.89 1766.49 1784.31 1793.17 1808.88 1832.65 1835.55 1836.85 1845.32 1855.25 1869.68 1872.80 1886.19 1891.02 1917.23 1924.25 1925.29 1927.75 1937.34 1946.02 1948.35 1952.50 1958.20 1962.13 1962.85 1976.94 1978.12 1982.14 1982.92 2004.13 2005.02 2010.50 2015.38 2019.58 2029.20 2034.05 2036.47 2047.35 2049.49 2055.64 2056.03 2064.35 2065.05 2070.87 2073.99 2079.99 2096.35 2100.20 2130.95 2146.89 2147.63 2148.60 2158.52 2173.33 2176.17 2177.88 2189.26 2189.70 2192.28 2209.77 2464.27 2609.50 2617.78 2622.21 2680.72 4361.89 4376.37 4378.25 4383.86 4388.83 4390.08 4413.25 4413.48 4417.58 4421.97 4423.33 4428.90 4433.41 4436.84 4437.35 4446.80 4477.70 4488.09 4490.48 4501.10 4537.56 4545.00 4550.92 4579.88 4592.47 4593.62 4595.34 4643.96 5098.02 5148.27 5173.06 5275.81 5302.46 5314.68 5352.81 5382.18 5385.06 5386.06 Zero-point correction= 0.703380 (Hartree/Particle) Thermal correction to Energy= 0.754007 Thermal correction to Enthalpy= 0.754951 Thermal correction to Gibbs Free Energy= 0.612448 Sum of electronic and zero-point Energies= -2856.266374 Sum of electronic and thermal Energies= -2856.215748 Sum of electronic and thermal Enthalpies= -2856.214804 Sum of electronic and thermal Free Energies= -2856.357306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 473.146 188.909 299.922 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.709 Rotational 0.889 2.981 39.778 Vibrational 471.369 182.948 214.435 Vibration 1 0.593 1.987 8.416 Vibration 2 0.593 1.987 8.017 Vibration 3 0.593 1.986 7.288 Vibration 4 0.593 1.986 7.157 Vibration 5 0.593 1.985 6.469 Vibration 6 0.593 1.984 5.899 Vibration 7 0.594 1.983 5.683 Vibration 8 0.594 1.983 5.618 Vibration 9 0.594 1.982 5.383 Vibration 10 0.595 1.980 5.077 Vibration 11 0.595 1.978 4.875 Vibration 12 0.596 1.976 4.696 Vibration 13 0.597 1.973 4.449 Vibration 14 0.597 1.971 4.326 Vibration 15 0.598 1.968 4.120 Vibration 16 0.600 1.962 3.844 Vibration 17 0.601 1.960 3.795 Vibration 18 0.601 1.958 3.729 Vibration 19 0.603 1.951 3.497 Vibration 20 0.604 1.950 3.491 Vibration 21 0.606 1.941 3.263 Vibration 22 0.607 1.939 3.214 Vibration 23 0.608 1.935 3.142 Vibration 24 0.609 1.932 3.086 Vibration 25 0.610 1.928 3.022 Vibration 26 0.611 1.925 2.965 Vibration 27 0.613 1.920 2.894 Vibration 28 0.614 1.918 2.864 Vibration 29 0.617 1.908 2.732 Vibration 30 0.623 1.888 2.519 Vibration 31 0.625 1.882 2.455 Vibration 32 0.627 1.875 2.394 Vibration 33 0.628 1.871 2.367 Vibration 34 0.630 1.866 2.320 Vibration 35 0.634 1.851 2.209 Vibration 36 0.637 1.843 2.153 Vibration 37 0.642 1.828 2.056 Vibration 38 0.645 1.819 2.004 Vibration 39 0.645 1.818 1.998 Vibration 40 0.650 1.803 1.918 Vibration 41 0.650 1.800 1.906 Vibration 42 0.654 1.790 1.853 Vibration 43 0.660 1.770 1.763 Vibration 44 0.667 1.750 1.680 Vibration 45 0.678 1.715 1.550 Vibration 46 0.683 1.703 1.508 Vibration 47 0.687 1.690 1.466 Vibration 48 0.691 1.679 1.434 Vibration 49 0.692 1.677 1.426 Vibration 50 0.697 1.660 1.377 Vibration 51 0.700 1.652 1.354 Vibration 52 0.702 1.646 1.338 Vibration 53 0.710 1.624 1.281 Vibration 54 0.713 1.615 1.258 Vibration 55 0.714 1.613 1.253 Vibration 56 0.718 1.599 1.221 Vibration 57 0.722 1.591 1.201 Vibration 58 0.739 1.542 1.096 Vibration 59 0.748 1.518 1.049 Vibration 60 0.757 1.495 1.006 Vibration 61 0.759 1.489 0.996 Vibration 62 0.763 1.479 0.978 Vibration 63 0.772 1.454 0.936 Vibration 64 0.778 1.438 0.910 Vibration 65 0.794 1.399 0.849 Vibration 66 0.797 1.390 0.837 Vibration 67 0.800 1.383 0.826 Vibration 68 0.806 1.367 0.804 Vibration 69 0.811 1.356 0.790 Vibration 70 0.818 1.338 0.765 Vibration 71 0.819 1.336 0.762 Vibration 72 0.829 1.311 0.731 Vibration 73 0.843 1.278 0.690 Vibration 74 0.846 1.272 0.684 Vibration 75 0.854 1.253 0.662 Vibration 76 0.863 1.233 0.639 Vibration 77 0.874 1.209 0.613 Vibration 78 0.875 1.207 0.611 Vibration 79 0.890 1.172 0.576 Vibration 80 0.906 1.139 0.543 Vibration 81 0.914 1.121 0.527 Vibration 82 0.928 1.093 0.501 Vibration 83 0.952 1.043 0.459 Vibration 84 0.960 1.029 0.447 Vibration 85 0.963 1.023 0.443 Vibration 86 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.196743-281 -281.706102 -648.652270 Total V=0 0.669311D+42 41.825628 96.307068 Vib (Bot) 0.223038-298 -298.651621 -687.670769 Vib (Bot) 1 0.254038D+02 1.404898 3.234898 Vib (Bot) 2 0.207863D+02 1.317778 3.034295 Vib (Bot) 3 0.143950D+02 1.158212 2.666882 Vib (Bot) 4 0.134811D+02 1.129726 2.601290 Vib (Bot) 5 0.952732D+01 0.978971 2.254163 Vib (Bot) 6 0.714774D+01 0.854169 1.966796 Vib (Bot) 7 0.640980D+01 0.806844 1.857828 Vib (Bot) 8 0.620115D+01 0.792472 1.824735 Vib (Bot) 9 0.550670D+01 0.740891 1.705965 Vib (Bot) 10 0.471747D+01 0.673709 1.551273 Vib (Bot) 11 0.425793D+01 0.629198 1.448782 Vib (Bot) 12 0.388702D+01 0.589616 1.357642 Vib (Bot) 13 0.342721D+01 0.534941 1.231748 Vib (Bot) 14 0.321843D+01 0.507644 1.168893 Vib (Bot) 15 0.289608D+01 0.461811 1.063358 Vib (Bot) 16 0.251312D+01 0.400214 0.921527 Vib (Bot) 17 0.245034D+01 0.389227 0.896228 Vib (Bot) 18 0.236819D+01 0.374417 0.862127 Vib (Bot) 19 0.209905D+01 0.322023 0.741485 Vib (Bot) 20 0.209201D+01 0.320563 0.738124 Vib (Bot) 21 0.185586D+01 0.268544 0.618346 Vib (Bot) 22 0.180845D+01 0.257306 0.592470 Vib (Bot) 23 0.174113D+01 0.240830 0.554533 Vib (Bot) 24 0.168966D+01 0.227800 0.524529 Vib (Bot) 25 0.163333D+01 0.213074 0.490620 Vib (Bot) 26 0.158424D+01 0.199820 0.460103 Vib (Bot) 27 0.152495D+01 0.183254 0.421959 Vib (Bot) 28 0.150039D+01 0.176204 0.405726 Vib (Bot) 29 0.139705D+01 0.145213 0.334365 Vib (Bot) 30 0.124218D+01 0.094184 0.216867 Vib (Bot) 31 0.119822D+01 0.078538 0.180841 Vib (Bot) 32 0.115778D+01 0.063624 0.146500 Vib (Bot) 33 0.114036D+01 0.057042 0.131344 Vib (Bot) 34 0.111065D+01 0.045576 0.104944 Vib (Bot) 35 0.104196D+01 0.017853 0.041107 Vib (Bot) 36 0.100843D+01 0.003645 0.008393 Vib (Bot) 37 0.952715D+00 -0.021037 -0.048440 Vib (Bot) 38 0.923574D+00 -0.034528 -0.079504 Vib (Bot) 39 0.920239D+00 -0.036100 -0.083122 Vib (Bot) 40 0.877035D+00 -0.056983 -0.131209 Vib (Bot) 41 0.870372D+00 -0.060295 -0.138834 Vib (Bot) 42 0.843009D+00 -0.074168 -0.170778 Vib (Bot) 43 0.796662D+00 -0.098726 -0.227325 Vib (Bot) 44 0.755766D+00 -0.121613 -0.280024 Vib (Bot) 45 0.694050D+00 -0.158609 -0.365211 Vib (Bot) 46 0.674905D+00 -0.170758 -0.393184 Vib (Bot) 47 0.655957D+00 -0.183124 -0.421659 Vib (Bot) 48 0.641563D+00 -0.192761 -0.443848 Vib (Bot) 49 0.637819D+00 -0.195303 -0.449701 Vib (Bot) 50 0.616420D+00 -0.210123 -0.483827 Vib (Bot) 51 0.606413D+00 -0.217231 -0.500194 Vib (Bot) 52 0.599453D+00 -0.222245 -0.511738 Vib (Bot) 53 0.574908D+00 -0.240402 -0.553545 Vib (Bot) 54 0.565114D+00 -0.247864 -0.570728 Vib (Bot) 55 0.563171D+00 -0.249360 -0.574172 Vib (Bot) 56 0.549963D+00 -0.259666 -0.597904 Vib (Bot) 57 0.541315D+00 -0.266550 -0.613753 Vib (Bot) 58 0.498446D+00 -0.302382 -0.696261 Vib (Bot) 59 0.479749D+00 -0.318986 -0.734492 Vib (Bot) 60 0.462510D+00 -0.334879 -0.771087 Vib (Bot) 61 0.458720D+00 -0.338452 -0.779315 Vib (Bot) 62 0.451616D+00 -0.345231 -0.794923 Vib (Bot) 63 0.435178D+00 -0.361333 -0.832000 Vib (Bot) 64 0.424936D+00 -0.371677 -0.855817 Vib (Bot) 65 0.401560D+00 -0.396249 -0.912397 Vib (Bot) 66 0.396753D+00 -0.401480 -0.924441 Vib (Bot) 67 0.392772D+00 -0.405860 -0.934526 Vib (Bot) 68 0.384394D+00 -0.415224 -0.956088 Vib (Bot) 69 0.378770D+00 -0.421625 -0.970827 Vib (Bot) 70 0.369444D+00 -0.432452 -0.995757 Vib (Bot) 71 0.368345D+00 -0.433745 -0.998736 Vib (Bot) 72 0.356232D+00 -0.448267 -1.032173 Vib (Bot) 73 0.340834D+00 -0.467457 -1.076360 Vib (Bot) 74 0.338458D+00 -0.470495 -1.083355 Vib (Bot) 75 0.330077D+00 -0.481384 -1.108429 Vib (Bot) 76 0.321493D+00 -0.492828 -1.134779 Vib (Bot) 77 0.311664D+00 -0.506314 -1.165830 Vib (Bot) 78 0.310740D+00 -0.507603 -1.168799 Vib (Bot) 79 0.297461D+00 -0.526570 -1.212472 Vib (Bot) 80 0.284944D+00 -0.545240 -1.255461 Vib (Bot) 81 0.278659D+00 -0.554927 -1.277768 Vib (Bot) 82 0.268864D+00 -0.570468 -1.313551 Vib (Bot) 83 0.252402D+00 -0.597906 -1.376731 Vib (Bot) 84 0.247857D+00 -0.605799 -1.394905 Vib (Bot) 85 0.246130D+00 -0.608835 -1.401894 Vib (Bot) 86 0.237221D+00 -0.624847 -1.438763 Vib (V=0) 0.758768D+25 24.880109 57.288568 Vib (V=0) 1 0.259087D+02 1.413445 3.254578 Vib (V=0) 2 0.212923D+02 1.328223 3.058347 Vib (V=0) 3 0.149037D+02 1.173294 2.701609 Vib (V=0) 4 0.139904D+02 1.145830 2.638371 Vib (V=0) 5 0.100404D+02 1.001752 2.306620 Vib (V=0) 6 0.766521D+01 0.884524 2.036692 Vib (V=0) 7 0.692927D+01 0.840688 1.935755 Vib (V=0) 8 0.672127D+01 0.827452 1.905278 Vib (V=0) 9 0.602935D+01 0.780270 1.796639 Vib (V=0) 10 0.524390D+01 0.719654 1.657065 Vib (V=0) 11 0.478718D+01 0.680080 1.565942 Vib (V=0) 12 0.441904D+01 0.645328 1.485923 Vib (V=0) 13 0.396350D+01 0.598078 1.377126 Vib (V=0) 14 0.375703D+01 0.574845 1.323630 Vib (V=0) 15 0.343893D+01 0.536423 1.235159 Vib (V=0) 16 0.306238D+01 0.486059 1.119193 Vib (V=0) 17 0.300084D+01 0.477242 1.098891 Vib (V=0) 18 0.292040D+01 0.465442 1.071721 Vib (V=0) 19 0.265778D+01 0.424519 0.977491 Vib (V=0) 20 0.265093D+01 0.423398 0.974910 Vib (V=0) 21 0.242203D+01 0.384180 0.884606 Vib (V=0) 22 0.237630D+01 0.375901 0.865543 Vib (V=0) 23 0.231150D+01 0.363893 0.837896 Vib (V=0) 24 0.226209D+01 0.354510 0.816289 Vib (V=0) 25 0.220815D+01 0.344028 0.792153 Vib (V=0) 26 0.216127D+01 0.334708 0.770695 Vib (V=0) 27 0.210482D+01 0.323216 0.744232 Vib (V=0) 28 0.208151D+01 0.318378 0.733093 Vib (V=0) 29 0.198383D+01 0.297505 0.685030 Vib (V=0) 30 0.183903D+01 0.264589 0.609239 Vib (V=0) 31 0.179836D+01 0.254877 0.586876 Vib (V=0) 32 0.176113D+01 0.245791 0.565954 Vib (V=0) 33 0.174516D+01 0.241835 0.556846 Vib (V=0) 34 0.171801D+01 0.235025 0.541164 Vib (V=0) 35 0.165572D+01 0.218987 0.504236 Vib (V=0) 36 0.162558D+01 0.211008 0.485864 Vib (V=0) 37 0.157595D+01 0.197542 0.454857 Vib (V=0) 38 0.155023D+01 0.190397 0.438405 Vib (V=0) 39 0.154730D+01 0.189575 0.436512 Vib (V=0) 40 0.150955D+01 0.178847 0.411811 Vib (V=0) 41 0.150377D+01 0.177180 0.407973 Vib (V=0) 42 0.148013D+01 0.170301 0.392133 Vib (V=0) 43 0.144057D+01 0.158534 0.365038 Vib (V=0) 44 0.140619D+01 0.148044 0.340885 Vib (V=0) 45 0.135540D+01 0.132067 0.304095 Vib (V=0) 46 0.133994D+01 0.127085 0.292623 Vib (V=0) 47 0.132479D+01 0.122147 0.281255 Vib (V=0) 48 0.131339D+01 0.118394 0.272612 Vib (V=0) 49 0.131044D+01 0.117417 0.270363 Vib (V=0) 50 0.129371D+01 0.111836 0.257513 Vib (V=0) 51 0.128596D+01 0.109228 0.251507 Vib (V=0) 52 0.128060D+01 0.107415 0.247332 Vib (V=0) 53 0.126192D+01 0.101031 0.232633 Vib (V=0) 54 0.125456D+01 0.098490 0.226781 Vib (V=0) 55 0.125310D+01 0.097986 0.225622 Vib (V=0) 56 0.124328D+01 0.094568 0.217750 Vib (V=0) 57 0.123690D+01 0.092335 0.212609 Vib (V=0) 58 0.120601D+01 0.081350 0.187316 Vib (V=0) 59 0.119294D+01 0.076617 0.176417 Vib (V=0) 60 0.118111D+01 0.072292 0.166458 Vib (V=0) 61 0.117855D+01 0.071346 0.164281 Vib (V=0) 62 0.117376D+01 0.069581 0.160215 Vib (V=0) 63 0.116286D+01 0.065526 0.150880 Vib (V=0) 64 0.115618D+01 0.063025 0.145120 Vib (V=0) 65 0.114129D+01 0.057395 0.132158 Vib (V=0) 66 0.113829D+01 0.056253 0.129526 Vib (V=0) 67 0.113582D+01 0.055310 0.127357 Vib (V=0) 68 0.113068D+01 0.053340 0.122820 Vib (V=0) 69 0.112727D+01 0.052028 0.119798 Vib (V=0) 70 0.112168D+01 0.049870 0.114829 Vib (V=0) 71 0.112103D+01 0.049617 0.114248 Vib (V=0) 72 0.111392D+01 0.046855 0.107888 Vib (V=0) 73 0.110512D+01 0.043409 0.099952 Vib (V=0) 74 0.110378D+01 0.042884 0.098743 Vib (V=0) 75 0.109913D+01 0.041047 0.094515 Vib (V=0) 76 0.109444D+01 0.039192 0.090242 Vib (V=0) 77 0.108918D+01 0.037100 0.085426 Vib (V=0) 78 0.108869D+01 0.036905 0.084978 Vib (V=0) 79 0.108179D+01 0.034144 0.078620 Vib (V=0) 80 0.107549D+01 0.031608 0.072780 Vib (V=0) 81 0.107241D+01 0.030360 0.069906 Vib (V=0) 82 0.106770D+01 0.028451 0.065510 Vib (V=0) 83 0.106010D+01 0.025345 0.058359 Vib (V=0) 84 0.105806D+01 0.024511 0.056439 Vib (V=0) 85 0.105730D+01 0.024197 0.055716 Vib (V=0) 86 0.105342D+01 0.022602 0.052042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.801155D+09 8.903717 20.501565 Rotational 0.110104D+09 8.041802 18.516934 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000975 0.000001647 0.000001008 2 6 0.000001899 -0.000000923 -0.000000999 3 6 0.000000581 0.000001841 0.000002843 4 6 0.000002932 0.000003769 0.000005162 5 6 -0.000001254 0.000002335 -0.000001927 6 1 0.000000016 0.000001380 -0.000001751 7 1 0.000000724 0.000001452 -0.000001908 8 1 0.000000247 0.000002333 -0.000000236 9 1 -0.000000232 0.000000373 0.000000606 10 8 -0.000001728 0.000000634 -0.000001147 11 8 0.000001815 0.000006670 0.000001196 12 8 -0.000003079 0.000000214 -0.000004799 13 1 0.000002897 0.000002477 0.000001607 14 8 -0.000002951 0.000001927 -0.000004640 15 1 0.000001663 0.000000397 0.000000633 16 6 -0.000000961 0.000002029 -0.000001642 17 8 0.000000907 0.000002980 0.000000607 18 8 -0.000000513 0.000001663 -0.000000270 19 6 -0.000002414 0.000001232 0.000001064 20 1 -0.000000831 0.000001813 0.000000257 21 1 -0.000000318 0.000001687 -0.000001016 22 1 -0.000000367 0.000001535 -0.000000642 23 6 -0.000002780 -0.000001173 0.000000969 24 6 -0.000009757 -0.000002970 -0.000009394 25 6 0.000001572 0.000001561 0.000003474 26 6 -0.000000320 -0.000001156 0.000000962 27 6 -0.000001116 0.000000200 -0.000002647 28 1 0.000000341 0.000000592 -0.000000557 29 1 0.000000484 0.000000513 -0.000001057 30 1 -0.000000615 0.000000673 -0.000000392 31 1 0.000000465 0.000001553 0.000000319 32 1 0.000001189 0.000000103 0.000000651 33 8 0.000004655 0.000005278 0.000000939 34 8 -0.000001236 0.000002760 0.000008129 35 8 0.000002209 0.000000462 -0.000001195 36 1 -0.000002847 0.000000637 -0.000001749 37 8 0.000001670 -0.000000449 -0.000000973 38 1 0.000001283 0.000000000 -0.000000554 39 6 0.000004203 -0.000000700 0.000003473 40 8 -0.000001150 0.000000798 -0.000000577 41 8 -0.000003727 0.000001281 -0.000000889 42 6 -0.000000595 -0.000000150 0.000000093 43 1 -0.000000574 -0.000000009 0.000000220 44 1 -0.000000924 0.000000128 0.000000627 45 1 -0.000000849 0.000000554 0.000000301 46 6 -0.000003625 -0.000002262 -0.000000391 47 6 -0.000002035 -0.000001809 -0.000000595 48 6 -0.000001484 -0.000002058 0.000008658 49 6 -0.000003213 0.000000713 0.000004775 50 6 0.000009946 -0.000004350 -0.000006164 51 1 0.000000269 -0.000001167 -0.000000367 52 1 -0.000001106 -0.000000528 -0.000001061 53 1 -0.000001101 0.000000247 -0.000000465 54 1 -0.000001299 0.000000280 0.000001120 55 1 -0.000000661 -0.000000743 0.000000022 56 8 0.000001737 0.000000121 0.000000139 57 8 0.000000509 0.000000092 -0.000000031 58 8 0.000001455 -0.000001356 -0.000006008 59 1 -0.000000364 -0.000000877 0.000001373 60 8 0.000002823 -0.000004120 -0.000001609 61 1 -0.000000256 0.000002669 -0.000001951 62 6 0.000001258 0.000001522 0.000001669 63 8 0.000000093 -0.000000905 -0.000001114 64 8 0.000001032 -0.000000636 -0.000000632 65 6 0.000001390 -0.000000658 -0.000000511 66 1 0.000000990 -0.000000786 -0.000000599 67 1 0.000000738 -0.000000445 -0.000000217 68 1 0.000001006 -0.000000734 -0.000000179 69 6 -0.000002219 -0.000000843 0.000002633 70 6 0.000002710 -0.000003297 0.000000367 71 6 0.000000866 -0.000000303 0.000000371 72 6 -0.000000323 -0.000001603 0.000001367 73 6 0.000002680 -0.000002915 -0.000000246 74 1 -0.000000025 -0.000001896 0.000000797 75 1 0.000000157 -0.000001477 0.000000837 76 1 -0.000000372 -0.000001871 0.000000510 77 1 -0.000000715 -0.000001060 0.000000577 78 1 0.000000464 -0.000001497 -0.000000300 79 8 -0.000001050 0.000000521 0.000000063 80 8 0.000000167 -0.000002068 -0.000000924 81 1 0.000000415 -0.000002221 0.000000647 82 8 0.000000172 -0.000002234 0.000000612 83 1 0.000000197 -0.000001141 -0.000000279 84 8 0.000000128 0.000000643 -0.000000770 85 1 -0.000000349 -0.000001068 0.000001582 86 6 -0.000005064 -0.000002713 0.000002294 87 8 0.000001140 -0.000003114 -0.000001627 88 8 0.000001666 -0.000000566 0.000000705 89 1 -0.000000339 -0.000001441 0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009946 RMS 0.000002188 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Sat Mar 29 18:14:38 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 0.000009255 RMS 0.000001058 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 --- 0.00082 0.00170 0.00178 0.00179 0.00210 Eigenvalues --- 0.00217 0.00239 0.00248 0.00266 0.00275 Eigenvalues --- 0.00360 0.00383 0.00463 0.00488 0.00538 Eigenvalues --- 0.00562 0.00584 0.00656 0.00705 0.00711 Eigenvalues --- 0.00750 0.00787 0.00806 0.00980 0.01159 Eigenvalues --- 0.01204 0.01252 0.01282 0.01436 0.01484 Eigenvalues --- 0.01546 0.01770 0.01887 0.02142 0.02332 Eigenvalues --- 0.02349 0.02388 0.02660 0.02770 0.02908 Eigenvalues --- 0.03252 0.03512 0.03599 0.03643 0.03782 Eigenvalues --- 0.03909 0.04260 0.04350 0.04369 0.04454 Eigenvalues --- 0.04648 0.04686 0.04782 0.04868 0.04905 Eigenvalues --- 0.04923 0.05023 0.05053 0.05137 0.05264 Eigenvalues --- 0.05369 0.05513 0.05538 0.05562 0.05690 Eigenvalues --- 0.05846 0.05884 0.05933 0.06016 0.06137 Eigenvalues --- 0.06183 0.06267 0.06332 0.06455 0.06502 Eigenvalues --- 0.06562 0.06582 0.06675 0.06971 0.07084 Eigenvalues --- 0.07123 0.07131 0.07165 0.07295 0.07334 Eigenvalues --- 0.07445 0.07711 0.07732 0.07773 0.07964 Eigenvalues --- 0.08392 0.08413 0.08591 0.08600 0.08747 Eigenvalues --- 0.08830 0.08847 0.08872 0.08976 0.09084 Eigenvalues --- 0.09372 0.09910 0.10009 0.11048 0.11237 Eigenvalues --- 0.11503 0.11958 0.12421 0.12720 0.12837 Eigenvalues --- 0.12968 0.13035 0.13145 0.13164 0.13321 Eigenvalues --- 0.14430 0.15530 0.15669 0.15870 0.16063 Eigenvalues --- 0.16414 0.16747 0.16795 0.17052 0.17154 Eigenvalues --- 0.17576 0.17794 0.18062 0.18142 0.18375 Eigenvalues --- 0.18435 0.18549 0.18814 0.18852 0.18912 Eigenvalues --- 0.18972 0.19079 0.19100 0.19199 0.19275 Eigenvalues --- 0.19357 0.19481 0.19711 0.19796 0.19896 Eigenvalues --- 0.19944 0.20088 0.20176 0.20278 0.20609 Eigenvalues --- 0.20926 0.21027 0.21158 0.21238 0.21481 Eigenvalues --- 0.22115 0.22340 0.22593 0.22766 0.22986 Eigenvalues --- 0.23524 0.23689 0.24102 0.24273 0.24403 Eigenvalues --- 0.24426 0.24818 0.24885 0.25201 0.25505 Eigenvalues --- 0.25637 0.25769 0.26061 0.26404 0.26482 Eigenvalues --- 0.26753 0.27508 0.27906 0.28508 0.29806 Eigenvalues --- 0.30216 0.30428 0.30762 0.31002 0.31282 Eigenvalues --- 0.31431 0.31673 0.31798 0.32010 0.32208 Eigenvalues --- 0.32347 0.32420 0.32473 0.32706 0.32949 Eigenvalues --- 0.32982 0.33321 0.33347 0.33419 0.33519 Eigenvalues --- 0.33688 0.33738 0.33840 0.33965 0.34153 Eigenvalues --- 0.34320 0.34359 0.34497 0.34578 0.34633 Eigenvalues --- 0.34680 0.34885 0.34901 0.35040 0.35180 Eigenvalues --- 0.35258 0.35568 0.35989 0.36324 0.36457 Eigenvalues --- 0.36536 0.36602 0.36886 0.37035 0.37111 Eigenvalues --- 0.37756 0.37908 0.38197 0.38287 0.38432 Eigenvalues --- 0.38618 0.39171 0.40163 0.40402 0.40769 Eigenvalues --- 0.41036 0.42358 0.42468 0.42768 0.45198 Eigenvalues --- 0.46059 0.46793 0.46860 0.47220 0.48644 Eigenvalues --- 0.48956 0.49349 0.49422 0.49707 0.50094 Eigenvalues --- 0.50445 0.50501 0.50592 0.56622 0.58513 Eigenvalues --- 0.62177 0.70044 0.87703 0.88313 0.88708 Eigenvalues --- 0.89335 Angle between quadratic step and forces= 77.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038495 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.40D-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 2.53416 0.00000 0.00000 0.00000 0.00000 2.53416 R2 2.58260 0.00000 0.00000 -0.00001 -0.00001 2.58259 R3 2.84833 0.00000 0.00000 0.00000 0.00000 2.84833 R4 2.90576 0.00000 0.00000 0.00000 0.00000 2.90577 R5 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R6 2.69058 0.00000 0.00000 0.00000 0.00000 2.69058 R7 2.67802 0.00000 0.00000 0.00000 0.00000 2.67803 R8 2.89893 0.00000 0.00000 0.00000 0.00000 2.89893 R9 2.07803 0.00000 0.00000 0.00001 0.00001 2.07803 R10 2.66438 0.00000 0.00000 -0.00001 -0.00001 2.66437 R11 2.83953 0.00000 0.00000 -0.00001 -0.00001 2.83952 R12 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 R13 2.71609 0.00000 0.00000 0.00002 0.00002 2.71611 R14 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R15 2.71227 0.00000 0.00000 -0.00002 -0.00002 2.71225 R16 1.85011 0.00000 0.00000 0.00001 0.00001 1.85012 R17 1.83331 0.00000 0.00000 0.00000 0.00000 1.83330 R18 2.54631 0.00000 0.00000 0.00000 0.00000 2.54631 R19 2.28739 0.00000 0.00000 0.00000 0.00000 2.28739 R20 2.72513 0.00000 0.00000 0.00000 0.00000 2.72513 R21 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R22 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R23 2.05926 0.00000 0.00000 0.00000 0.00000 2.05927 R24 2.90970 0.00000 0.00000 0.00000 0.00000 2.90970 R25 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R26 2.70124 0.00000 0.00000 0.00002 0.00002 2.70126 R27 2.87835 0.00000 0.00000 0.00000 0.00000 2.87835 R28 2.92312 0.00000 0.00000 0.00001 0.00001 2.92313 R29 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R30 2.66737 -0.00001 0.00000 -0.00003 -0.00003 2.66734 R31 2.68567 0.00001 0.00000 0.00004 0.00004 2.68571 R32 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R33 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 R34 2.68556 0.00000 0.00000 -0.00001 -0.00001 2.68555 R35 2.95859 0.00000 0.00000 -0.00001 -0.00001 2.95858 R36 2.06510 0.00000 0.00000 0.00000 0.00000 2.06510 R37 2.70643 0.00000 0.00000 0.00000 0.00000 2.70643 R38 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R39 2.71544 0.00001 0.00000 0.00004 0.00004 2.71547 R40 1.83464 0.00000 0.00000 -0.00001 -0.00001 1.83463 R41 1.84195 0.00000 0.00000 0.00000 0.00000 1.84195 R42 2.52597 0.00000 0.00000 0.00000 0.00000 2.52597 R43 2.29290 0.00000 0.00000 0.00000 0.00000 2.29290 R44 2.72256 0.00000 0.00000 0.00000 0.00000 2.72257 R45 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R46 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R47 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R48 2.90176 0.00000 0.00000 -0.00002 -0.00002 2.90174 R49 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 R50 2.69726 0.00000 0.00000 0.00000 0.00000 2.69726 R51 2.87570 0.00000 0.00000 0.00001 0.00001 2.87570 R52 2.93199 0.00000 0.00000 -0.00003 -0.00003 2.93195 R53 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R54 2.69611 0.00000 0.00000 0.00001 0.00001 2.69612 R55 2.66220 0.00000 0.00000 0.00001 0.00001 2.66221 R56 2.89210 0.00000 0.00000 0.00000 0.00000 2.89210 R57 2.07479 0.00000 0.00000 0.00000 0.00000 2.07478 R58 2.67578 0.00001 0.00000 0.00004 0.00004 2.67582 R59 2.95664 0.00000 0.00000 0.00001 0.00001 2.95664 R60 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R61 2.68428 0.00000 0.00000 -0.00001 -0.00001 2.68427 R62 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R63 2.70153 0.00000 0.00000 0.00004 0.00004 2.70158 R64 1.83848 0.00000 0.00000 -0.00001 -0.00001 1.83846 R65 1.83849 0.00000 0.00000 0.00001 0.00001 1.83849 R66 2.53873 0.00000 0.00000 0.00000 0.00000 2.53872 R67 2.28962 0.00000 0.00000 0.00000 0.00000 2.28962 R68 2.72632 0.00000 0.00000 0.00000 0.00000 2.72633 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R71 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R72 2.92380 0.00000 0.00000 -0.00003 -0.00003 2.92376 R73 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R74 2.70477 0.00000 0.00000 0.00001 0.00001 2.70477 R75 2.92024 0.00000 0.00000 -0.00001 -0.00001 2.92022 R76 2.91646 0.00000 0.00000 0.00001 0.00001 2.91648 R77 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R78 2.75459 0.00000 0.00000 -0.00002 -0.00002 2.75457 R79 2.59485 0.00000 0.00000 0.00000 0.00000 2.59486 R80 2.90759 0.00000 0.00000 0.00001 0.00001 2.90760 R81 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 R82 2.69108 0.00000 0.00000 0.00000 0.00000 2.69107 R83 2.90243 0.00000 0.00000 0.00000 0.00000 2.90244 R84 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R85 2.67166 0.00000 0.00000 -0.00001 -0.00001 2.67165 R86 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R87 1.84403 0.00000 0.00000 0.00000 0.00000 1.84403 R88 1.83482 0.00000 0.00000 0.00000 0.00000 1.83482 R89 1.85096 0.00000 0.00000 0.00000 0.00000 1.85096 R90 2.53350 0.00000 0.00000 0.00002 0.00002 2.53352 R91 2.28479 0.00000 0.00000 -0.00002 -0.00002 2.28478 R92 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A1 2.16756 0.00000 0.00000 0.00000 0.00000 2.16756 A2 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A3 1.99954 0.00000 0.00000 -0.00001 -0.00001 1.99953 A4 1.88882 0.00000 0.00000 0.00002 0.00002 1.88884 A5 1.95393 0.00000 0.00000 0.00001 0.00001 1.95394 A6 1.98440 0.00000 0.00000 -0.00004 -0.00004 1.98436 A7 1.89316 0.00000 0.00000 -0.00001 -0.00001 1.89314 A8 1.84222 0.00000 0.00000 0.00002 0.00002 1.84224 A9 1.89611 0.00000 0.00000 0.00001 0.00001 1.89612 A10 1.88937 0.00000 0.00000 0.00001 0.00001 1.88937 A11 1.87107 0.00000 0.00000 -0.00001 -0.00001 1.87107 A12 1.97393 0.00000 0.00000 0.00001 0.00001 1.97394 A13 1.88282 0.00000 0.00000 0.00000 0.00000 1.88282 A14 1.88623 0.00000 0.00000 -0.00001 -0.00001 1.88622 A15 1.95747 0.00000 0.00000 0.00001 0.00001 1.95748 A16 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A17 1.87461 0.00000 0.00000 0.00001 0.00001 1.87462 A18 1.85288 0.00000 0.00000 0.00001 0.00001 1.85289 A19 1.91564 0.00000 0.00000 0.00001 0.00001 1.91565 A20 1.96448 0.00000 0.00000 -0.00001 -0.00001 1.96448 A21 1.92731 0.00000 0.00000 -0.00003 -0.00003 1.92729 A22 2.12327 0.00000 0.00000 -0.00001 -0.00001 2.12326 A23 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A24 2.10149 0.00000 0.00000 0.00001 0.00001 2.10150 A25 2.03650 0.00000 0.00000 0.00002 0.00002 2.03652 A26 2.11202 0.00000 0.00000 0.00001 0.00001 2.11202 A27 1.86714 0.00000 0.00000 0.00005 0.00005 1.86719 A28 1.88074 0.00000 0.00000 -0.00001 -0.00001 1.88073 A29 2.08579 0.00000 0.00000 -0.00001 -0.00001 2.08578 A30 2.10510 0.00000 0.00000 0.00001 0.00001 2.10511 A31 2.09219 0.00000 0.00000 0.00001 0.00001 2.09219 A32 2.15087 0.00000 0.00000 -0.00002 -0.00002 2.15085 A33 1.82980 0.00000 0.00000 0.00000 0.00000 1.82981 A34 1.94179 0.00000 0.00000 0.00000 0.00000 1.94179 A35 1.94804 0.00000 0.00000 0.00000 0.00000 1.94805 A36 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A37 1.92364 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COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 1 days 2 hours 11 minutes 11.3 seconds. File lengths (MBytes): RWF= 7082 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 29 18:14:39 2014.