Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122764.inp -scrdir=/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 122765. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2014 ****************************************** %rwf=GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Mar 27 05:22:26 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster4b_Geom3_AM1_BOMD_S0_MxPts500_StpSz35000_Micro0_Seed1-0 inpu t0253.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 7.48167 -0.32599 -0.83388 6 5.41668 0.60327 -0.17808 6 5.37908 1.5045 -1.42663 6 6.794 1.78322 -1.97745 6 7.79271 0.75872 -1.56321 1 4.89239 2.47841 -1.13365 1 6.73054 1.8068 -3.10887 1 8.82669 0.93091 -1.90351 1 5.75036 1.16416 0.74031 8 6.21763 -0.57961 -0.33108 8 4.12901 0.03795 -0.03621 8 4.65373 0.8992 -2.48067 1 3.75379 0.75802 -2.15782 8 7.20317 3.09199 -1.62933 1 7.4017 3.10023 -0.6842 6 8.48577 -1.36096 -0.47673 8 8.23003 -2.69481 -0.59406 8 9.62997 -1.11468 -0.09415 6 6.93526 -3.10621 -1.02693 1 6.60034 -2.51501 -1.91277 1 7.07632 -4.18409 -1.29304 1 6.2072 -2.99252 -0.18529 6 2.79176 0.29655 1.96283 6 1.34105 -0.54182 0.25907 6 1.78 -1.92914 0.75968 6 3.30661 -1.96095 0.99829 6 3.85785 -0.54424 1.24485 1 2.47211 -0.24973 2.89913 1 1.50268 -2.69015 -0.02106 1 3.51044 -2.59932 1.90703 1 4.79029 -0.58938 1.87108 1 1.82671 -0.31577 -0.73833 8 1.62972 0.51603 1.16299 8 -0.038 -0.40427 0.00564 8 1.16139 -2.21644 2.00206 1 0.51145 -2.91461 1.84311 8 3.95221 -2.61975 -0.06589 1 4.16607 -1.96902 -0.7523 6 3.33041 1.66282 2.34115 8 2.49922 2.72114 2.45243 8 4.51619 1.89943 2.5885 6 -1.95282 0.71755 0.92382 6 -3.43663 -0.60992 -0.37167 6 -3.17269 -1.66018 0.72996 6 -1.68651 -1.76818 1.12522 6 -0.93359 -0.41759 1.11894 1 -2.70137 0.67931 1.77216 1 -3.52053 -2.65827 0.33787 1 -1.64122 -2.20908 2.16479 1 -0.37581 -0.27276 2.0836 1 -3.30794 -1.03323 -1.40592 8 -2.62185 0.54665 -0.32591 8 -4.73688 -0.09764 -0.13197 8 -3.87067 -1.33537 1.91608 1 -4.81997 -1.3882 1.71692 8 -1.04245 -2.72362 0.30655 1 -0.90649 -2.32497 -0.56479 6 -1.32641 2.08827 0.9273 8 -1.85937 2.93445 0.00515 8 -0.46617 2.51055 1.70267 6 -1.32616 4.26241 -0.03703 1 -1.91177 4.74869 -0.85613 1 -1.48947 4.76811 0.94472 1 -0.23644 4.22527 -0.27541 6 -6.8567 -0.38989 -1.24616 6 -7.30475 1.04444 0.61794 6 -6.37734 2.18874 0.15129 6 -5.71974 1.8324 -1.1951 6 -5.48165 0.31386 -1.27847 1 -7.27694 -0.44603 -2.29331 1 -5.58606 2.36145 0.93185 1 -6.40611 2.13747 -2.03816 1 -4.94137 0.06299 -2.22999 1 -6.76696 0.339 1.31245 8 -7.828 0.33336 -0.5153 8 -8.46426 1.46799 1.25633 1 -8.91686 2.09909 0.67627 8 -7.17937 3.3481 0.01606 1 -6.60227 4.04471 -0.32355 8 -4.54503 2.57589 -1.40528 1 -3.86126 2.24668 -0.79919 6 -6.74187 -1.79239 -0.67585 8 -6.9964 -2.75214 -1.61214 8 -6.45975 -2.14865 0.46927 1 1.58878 2.47419 2.20779 6 -6.98087 -4.11085 -1.16787 1 -7.25129 -4.69038 -2.08469 1 -5.96086 -4.37653 -0.79988 1 -7.73202 -4.25378 -0.35431 NAtoms= 89 NQM= 89 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 12 16 16 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Mar 27 05:22:26 2014, MaxMem= 1048576000 cpu: 1.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3436 estimate D2E/DX2 ! ! R2 R(1,10) 1.3838 estimate D2E/DX2 ! ! R3 R(1,16) 1.4856 estimate D2E/DX2 ! ! R4 R(2,3) 1.5403 estimate D2E/DX2 ! ! R5 R(2,9) 1.1267 estimate D2E/DX2 ! ! R6 R(2,10) 1.4367 estimate D2E/DX2 ! ! R7 R(2,11) 1.4134 estimate D2E/DX2 ! ! R8 R(3,4) 1.5437 estimate D2E/DX2 ! ! R9 R(3,6) 1.1275 estimate D2E/DX2 ! ! R10 R(3,12) 1.4155 estimate D2E/DX2 ! ! R11 R(4,5) 1.4895 estimate D2E/DX2 ! ! R12 R(4,7) 1.1334 estimate D2E/DX2 ! ! R13 R(4,14) 1.4147 estimate D2E/DX2 ! ! R14 R(5,8) 1.1021 estimate D2E/DX2 ! ! R15 R(11,27) 1.433 estimate D2E/DX2 ! ! R16 R(12,13) 0.9665 estimate D2E/DX2 ! ! R17 R(14,15) 0.9658 estimate D2E/DX2 ! ! R18 R(16,17) 1.3632 estimate D2E/DX2 ! ! R19 R(16,18) 1.2313 estimate D2E/DX2 ! ! R20 R(17,19) 1.4259 estimate D2E/DX2 ! ! R21 R(19,20) 1.1164 estimate D2E/DX2 ! ! R22 R(19,21) 1.1192 estimate D2E/DX2 ! ! R23 R(19,22) 1.1186 estimate D2E/DX2 ! ! R24 R(23,27) 1.5359 estimate D2E/DX2 ! ! R25 R(23,28) 1.1302 estimate D2E/DX2 ! ! R26 R(23,33) 1.4277 estimate D2E/DX2 ! ! R27 R(23,39) 1.5166 estimate D2E/DX2 ! ! R28 R(24,25) 1.5388 estimate D2E/DX2 ! ! R29 R(24,32) 1.1321 estimate D2E/DX2 ! ! R30 R(24,33) 1.4211 estimate D2E/DX2 ! ! R31 R(24,34) 1.4089 estimate D2E/DX2 ! ! R32 R(25,26) 1.5455 estimate D2E/DX2 ! ! R33 R(25,29) 1.125 estimate D2E/DX2 ! ! R34 R(25,35) 1.4173 estimate D2E/DX2 ! ! R35 R(26,27) 1.54 estimate D2E/DX2 ! ! R36 R(26,30) 1.1291 estimate D2E/DX2 ! ! R37 R(26,37) 1.4083 estimate D2E/DX2 ! ! R38 R(27,31) 1.1241 estimate D2E/DX2 ! ! R39 R(34,46) 1.4289 estimate D2E/DX2 ! ! R40 R(35,36) 0.967 estimate D2E/DX2 ! ! R41 R(37,38) 0.9697 estimate D2E/DX2 ! ! R42 R(39,40) 1.3503 estimate D2E/DX2 ! ! R43 R(39,41) 1.2342 estimate D2E/DX2 ! ! R44 R(40,85) 0.9745 estimate D2E/DX2 ! ! R45 R(42,46) 1.538 estimate D2E/DX2 ! ! R46 R(42,47) 1.132 estimate D2E/DX2 ! ! R47 R(42,52) 1.4278 estimate D2E/DX2 ! ! R48 R(42,58) 1.5071 estimate D2E/DX2 ! ! R49 R(43,44) 1.5448 estimate D2E/DX2 ! ! R50 R(43,51) 1.1249 estimate D2E/DX2 ! ! R51 R(43,52) 1.4155 estimate D2E/DX2 ! ! R52 R(43,53) 1.4179 estimate D2E/DX2 ! ! R53 R(44,45) 1.5416 estimate D2E/DX2 ! ! R54 R(44,48) 1.1273 estimate D2E/DX2 ! ! R55 R(44,54) 1.4141 estimate D2E/DX2 ! ! R56 R(45,46) 1.5463 estimate D2E/DX2 ! ! R57 R(45,49) 1.1301 estimate D2E/DX2 ! ! R58 R(45,56) 1.4135 estimate D2E/DX2 ! ! R59 R(46,50) 1.1237 estimate D2E/DX2 ! ! R60 R(53,69) 1.4278 estimate D2E/DX2 ! ! R61 R(54,55) 0.9714 estimate D2E/DX2 ! ! R62 R(56,57) 0.9678 estimate D2E/DX2 ! ! R63 R(58,59) 1.3603 estimate D2E/DX2 ! ! R64 R(58,60) 1.2327 estimate D2E/DX2 ! ! R65 R(59,61) 1.4316 estimate D2E/DX2 ! ! R66 R(61,62) 1.1182 estimate D2E/DX2 ! ! R67 R(61,63) 1.1163 estimate D2E/DX2 ! ! R68 R(61,64) 1.1161 estimate D2E/DX2 ! ! R69 R(65,69) 1.545 estimate D2E/DX2 ! ! R70 R(65,70) 1.1297 estimate D2E/DX2 ! ! R71 R(65,75) 1.4144 estimate D2E/DX2 ! ! R72 R(65,82) 1.5184 estimate D2E/DX2 ! ! R73 R(66,67) 1.5451 estimate D2E/DX2 ! ! R74 R(66,74) 1.1266 estimate D2E/DX2 ! ! R75 R(66,75) 1.4365 estimate D2E/DX2 ! ! R76 R(66,76) 1.3898 estimate D2E/DX2 ! ! R77 R(67,68) 1.5402 estimate D2E/DX2 ! ! R78 R(67,71) 1.1248 estimate D2E/DX2 ! ! R79 R(67,78) 1.4162 estimate D2E/DX2 ! ! R80 R(68,69) 1.5393 estimate D2E/DX2 ! ! R81 R(68,72) 1.1291 estimate D2E/DX2 ! ! R82 R(68,80) 1.406 estimate D2E/DX2 ! ! R83 R(69,73) 1.1226 estimate D2E/DX2 ! ! R84 R(76,77) 0.9693 estimate D2E/DX2 ! ! R85 R(78,79) 0.9663 estimate D2E/DX2 ! ! R86 R(80,81) 0.9712 estimate D2E/DX2 ! ! R87 R(82,83) 1.3647 estimate D2E/DX2 ! ! R88 R(82,84) 1.232 estimate D2E/DX2 ! ! R89 R(83,86) 1.4296 estimate D2E/DX2 ! ! R90 R(86,87) 1.1178 estimate D2E/DX2 ! ! R91 R(86,88) 1.1164 estimate D2E/DX2 ! ! R92 R(86,89) 1.1165 estimate D2E/DX2 ! ! A1 A(5,1,10) 123.8244 estimate D2E/DX2 ! ! A2 A(5,1,16) 122.444 estimate D2E/DX2 ! ! A3 A(10,1,16) 113.726 estimate D2E/DX2 ! ! A4 A(3,2,9) 112.1287 estimate D2E/DX2 ! ! A5 A(3,2,10) 114.1429 estimate D2E/DX2 ! ! A6 A(3,2,11) 107.0465 estimate D2E/DX2 ! ! A7 A(9,2,10) 109.3641 estimate D2E/DX2 ! ! A8 A(9,2,11) 112.7749 estimate D2E/DX2 ! ! A9 A(10,2,11) 100.9105 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.8699 estimate D2E/DX2 ! ! A11 A(2,3,6) 107.7767 estimate D2E/DX2 ! ! A12 A(2,3,12) 111.4639 estimate D2E/DX2 ! ! A13 A(4,3,6) 109.4149 estimate D2E/DX2 ! ! A14 A(4,3,12) 106.3317 estimate D2E/DX2 ! ! A15 A(6,3,12) 109.9797 estimate D2E/DX2 ! ! A16 A(3,4,5) 113.0251 estimate D2E/DX2 ! ! A17 A(3,4,7) 107.9758 estimate D2E/DX2 ! ! A18 A(3,4,14) 110.14 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.2359 estimate D2E/DX2 ! ! A20 A(5,4,14) 111.9588 estimate D2E/DX2 ! ! A21 A(7,4,14) 104.0388 estimate D2E/DX2 ! ! A22 A(1,5,4) 123.4377 estimate D2E/DX2 ! ! A23 A(1,5,8) 120.7262 estimate D2E/DX2 ! ! A24 A(4,5,8) 115.8318 estimate D2E/DX2 ! ! A25 A(1,10,2) 113.3933 estimate D2E/DX2 ! ! A26 A(2,11,27) 115.1258 estimate D2E/DX2 ! ! A27 A(3,12,13) 106.911 estimate D2E/DX2 ! ! A28 A(4,14,15) 107.9481 estimate D2E/DX2 ! ! A29 A(1,16,17) 122.2886 estimate D2E/DX2 ! ! A30 A(1,16,18) 124.2922 estimate D2E/DX2 ! ! A31 A(17,16,18) 113.3767 estimate D2E/DX2 ! ! A32 A(16,17,19) 118.6075 estimate D2E/DX2 ! ! A33 A(17,19,20) 111.1313 estimate D2E/DX2 ! ! A34 A(17,19,21) 103.6279 estimate D2E/DX2 ! ! A35 A(17,19,22) 109.4673 estimate D2E/DX2 ! ! A36 A(20,19,21) 111.0487 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.3601 estimate D2E/DX2 ! ! A38 A(21,19,22) 111.0273 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.6022 estimate D2E/DX2 ! ! A40 A(27,23,33) 112.7826 estimate D2E/DX2 ! ! A41 A(27,23,39) 111.3005 estimate D2E/DX2 ! ! A42 A(28,23,33) 107.9532 estimate D2E/DX2 ! ! A43 A(28,23,39) 109.2233 estimate D2E/DX2 ! ! A44 A(33,23,39) 106.8786 estimate D2E/DX2 ! ! A45 A(25,24,32) 110.1355 estimate D2E/DX2 ! ! A46 A(25,24,33) 113.9688 estimate D2E/DX2 ! ! A47 A(25,24,34) 115.1982 estimate D2E/DX2 ! ! A48 A(32,24,33) 108.9422 estimate D2E/DX2 ! ! A49 A(32,24,34) 104.0002 estimate D2E/DX2 ! ! A50 A(33,24,34) 103.9206 estimate D2E/DX2 ! ! A51 A(24,25,26) 110.5214 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.2867 estimate D2E/DX2 ! ! A53 A(24,25,35) 110.0857 estimate D2E/DX2 ! ! A54 A(26,25,29) 109.6773 estimate D2E/DX2 ! ! A55 A(26,25,35) 106.9559 estimate D2E/DX2 ! ! A56 A(29,25,35) 111.3231 estimate D2E/DX2 ! ! A57 A(25,26,27) 111.0604 estimate D2E/DX2 ! ! A58 A(25,26,30) 108.3139 estimate D2E/DX2 ! ! A59 A(25,26,37) 110.2304 estimate D2E/DX2 ! ! A60 A(27,26,30) 109.0644 estimate D2E/DX2 ! ! A61 A(27,26,37) 112.7818 estimate D2E/DX2 ! ! A62 A(30,26,37) 105.1256 estimate D2E/DX2 ! ! A63 A(11,27,23) 109.0769 estimate D2E/DX2 ! ! A64 A(11,27,26) 107.3581 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.9382 estimate D2E/DX2 ! ! A66 A(23,27,26) 109.2673 estimate D2E/DX2 ! ! A67 A(23,27,31) 109.7133 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.4358 estimate D2E/DX2 ! ! A69 A(23,33,24) 114.0324 estimate D2E/DX2 ! ! A70 A(24,34,46) 118.1931 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.1948 estimate D2E/DX2 ! ! A72 A(26,37,38) 108.7883 estimate D2E/DX2 ! ! A73 A(23,39,40) 120.5324 estimate D2E/DX2 ! ! A74 A(23,39,41) 124.329 estimate D2E/DX2 ! ! A75 A(40,39,41) 115.128 estimate D2E/DX2 ! ! A76 A(39,40,85) 110.8407 estimate D2E/DX2 ! ! A77 A(46,42,47) 108.5541 estimate D2E/DX2 ! ! A78 A(46,42,52) 109.4651 estimate D2E/DX2 ! ! A79 A(46,42,58) 113.2999 estimate D2E/DX2 ! ! A80 A(47,42,52) 110.0017 estimate D2E/DX2 ! ! A81 A(47,42,58) 107.6883 estimate D2E/DX2 ! ! A82 A(52,42,58) 107.7969 estimate D2E/DX2 ! ! A83 A(44,43,51) 112.3505 estimate D2E/DX2 ! ! A84 A(44,43,52) 115.729 estimate D2E/DX2 ! ! A85 A(44,43,53) 106.3648 estimate D2E/DX2 ! ! A86 A(51,43,52) 105.7445 estimate D2E/DX2 ! ! A87 A(51,43,53) 113.3463 estimate D2E/DX2 ! ! A88 A(52,43,53) 103.1307 estimate D2E/DX2 ! ! A89 A(43,44,45) 113.2777 estimate D2E/DX2 ! ! A90 A(43,44,48) 107.5287 estimate D2E/DX2 ! ! A91 A(43,44,54) 110.9581 estimate D2E/DX2 ! ! A92 A(45,44,48) 108.9408 estimate D2E/DX2 ! ! A93 A(45,44,54) 106.0739 estimate D2E/DX2 ! ! A94 A(48,44,54) 110.0475 estimate D2E/DX2 ! ! A95 A(44,45,46) 114.0271 estimate D2E/DX2 ! ! A96 A(44,45,49) 107.5664 estimate D2E/DX2 ! ! A97 A(44,45,56) 109.7625 estimate D2E/DX2 ! ! A98 A(46,45,49) 108.9644 estimate D2E/DX2 ! ! A99 A(46,45,56) 111.4808 estimate D2E/DX2 ! ! A100 A(49,45,56) 104.5262 estimate D2E/DX2 ! ! A101 A(34,46,42) 108.0372 estimate D2E/DX2 ! ! A102 A(34,46,45) 108.4506 estimate D2E/DX2 ! ! A103 A(34,46,50) 110.8887 estimate D2E/DX2 ! ! A104 A(42,46,45) 108.8133 estimate D2E/DX2 ! ! A105 A(42,46,50) 110.0443 estimate D2E/DX2 ! ! A106 A(45,46,50) 110.5357 estimate D2E/DX2 ! ! A107 A(42,52,43) 113.3167 estimate D2E/DX2 ! ! A108 A(43,53,69) 116.5335 estimate D2E/DX2 ! ! A109 A(44,54,55) 107.3314 estimate D2E/DX2 ! ! A110 A(45,56,57) 107.8813 estimate D2E/DX2 ! ! A111 A(42,58,59) 113.6631 estimate D2E/DX2 ! ! A112 A(42,58,60) 127.0907 estimate D2E/DX2 ! ! A113 A(59,58,60) 119.1259 estimate D2E/DX2 ! ! A114 A(58,59,61) 116.8111 estimate D2E/DX2 ! ! A115 A(59,61,62) 103.2918 estimate D2E/DX2 ! ! A116 A(59,61,63) 109.8641 estimate D2E/DX2 ! ! A117 A(59,61,64) 109.82 estimate D2E/DX2 ! ! A118 A(62,61,63) 111.7523 estimate D2E/DX2 ! ! A119 A(62,61,64) 111.6756 estimate D2E/DX2 ! ! A120 A(63,61,64) 110.2272 estimate D2E/DX2 ! ! A121 A(69,65,70) 109.5311 estimate D2E/DX2 ! ! A122 A(69,65,75) 112.8952 estimate D2E/DX2 ! ! A123 A(69,65,82) 111.1789 estimate D2E/DX2 ! ! A124 A(70,65,75) 104.4132 estimate D2E/DX2 ! ! A125 A(70,65,82) 109.292 estimate D2E/DX2 ! ! A126 A(75,65,82) 109.2789 estimate D2E/DX2 ! ! A127 A(67,66,74) 111.3096 estimate D2E/DX2 ! ! A128 A(67,66,75) 110.3018 estimate D2E/DX2 ! ! A129 A(67,66,76) 114.4448 estimate D2E/DX2 ! ! A130 A(74,66,75) 110.5017 estimate D2E/DX2 ! ! A131 A(74,66,76) 107.8149 estimate D2E/DX2 ! ! A132 A(75,66,76) 102.0831 estimate D2E/DX2 ! ! A133 A(66,67,68) 110.423 estimate D2E/DX2 ! ! A134 A(66,67,71) 109.0491 estimate D2E/DX2 ! ! A135 A(66,67,78) 107.1697 estimate D2E/DX2 ! ! A136 A(68,67,71) 109.9861 estimate D2E/DX2 ! ! A137 A(68,67,78) 110.3481 estimate D2E/DX2 ! ! A138 A(71,67,78) 109.8134 estimate D2E/DX2 ! ! A139 A(67,68,69) 109.9753 estimate D2E/DX2 ! ! A140 A(67,68,72) 109.3084 estimate D2E/DX2 ! ! A141 A(67,68,80) 111.411 estimate D2E/DX2 ! ! A142 A(69,68,72) 108.6697 estimate D2E/DX2 ! ! A143 A(69,68,80) 112.6016 estimate D2E/DX2 ! ! A144 A(72,68,80) 104.678 estimate D2E/DX2 ! ! A145 A(53,69,65) 108.4322 estimate D2E/DX2 ! ! A146 A(53,69,68) 108.7542 estimate D2E/DX2 ! ! A147 A(53,69,73) 111.4187 estimate D2E/DX2 ! ! A148 A(65,69,68) 108.0926 estimate D2E/DX2 ! ! A149 A(65,69,73) 110.1365 estimate D2E/DX2 ! ! A150 A(68,69,73) 109.9253 estimate D2E/DX2 ! ! A151 A(65,75,66) 114.2424 estimate D2E/DX2 ! ! A152 A(66,76,77) 108.2464 estimate D2E/DX2 ! ! A153 A(67,78,79) 106.5898 estimate D2E/DX2 ! ! A154 A(68,80,81) 108.4019 estimate D2E/DX2 ! ! A155 A(65,82,83) 112.1966 estimate D2E/DX2 ! ! A156 A(65,82,84) 129.3119 estimate D2E/DX2 ! ! A157 A(83,82,84) 118.4914 estimate D2E/DX2 ! ! A158 A(82,83,86) 116.946 estimate D2E/DX2 ! ! A159 A(83,86,87) 103.605 estimate D2E/DX2 ! ! A160 A(83,86,88) 109.7876 estimate D2E/DX2 ! ! A161 A(83,86,89) 109.9259 estimate D2E/DX2 ! ! A162 A(87,86,88) 111.5924 estimate D2E/DX2 ! ! A163 A(87,86,89) 111.6243 estimate D2E/DX2 ! ! A164 A(88,86,89) 110.1224 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -3.3137 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 177.4642 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 177.6073 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -1.6147 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -23.5736 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 155.5773 estimate D2E/DX2 ! ! D7 D(5,1,16,17) -134.5025 estimate D2E/DX2 ! ! D8 D(5,1,16,18) 42.9674 estimate D2E/DX2 ! ! D9 D(10,1,16,17) 46.3333 estimate D2E/DX2 ! ! D10 D(10,1,16,18) -136.1968 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 75.8053 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -44.5152 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -165.2869 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -49.2601 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -169.5805 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 69.6477 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -160.0157 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 79.6639 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -41.1079 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 49.6856 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -76.8324 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 164.1143 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -164.2838 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -40.501 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 76.0604 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 22.3502 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 143.2967 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -103.7098 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 141.7097 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -97.3438 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 15.6497 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -99.5528 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 21.3937 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 134.3871 estimate D2E/DX2 ! ! D35 D(2,3,12,13) 60.3883 estimate D2E/DX2 ! ! D36 D(4,3,12,13) -177.4508 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -59.085 estimate D2E/DX2 ! ! D38 D(3,4,5,1) 2.7016 estimate D2E/DX2 ! ! D39 D(3,4,5,8) -178.0414 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -117.5272 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 61.7298 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 127.7828 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -52.9601 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 72.7186 estimate D2E/DX2 ! ! D45 D(5,4,14,15) -53.9412 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -171.7798 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 112.073 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -129.6386 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -8.8894 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -2.4228 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 179.8543 estimate D2E/DX2 ! ! D52 D(16,17,19,20) 46.2583 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 165.593 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -75.8983 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 171.6641 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 54.58 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -66.6284 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 52.0525 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -65.0316 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 173.7601 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -68.0641 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 174.8518 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 53.6435 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 31.0295 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -88.9564 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 153.6568 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 152.2659 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -28.9724 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -87.8296 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 90.9322 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 28.7177 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -152.5206 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 62.6273 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -57.5287 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -179.44 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -60.1502 estimate D2E/DX2 ! ! D77 D(33,24,25,29) 179.6938 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 57.7825 estimate D2E/DX2 ! ! D79 D(34,24,25,26) 179.8397 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 59.6837 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -62.2276 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 30.5809 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -92.8462 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 156.7534 estimate D2E/DX2 ! ! D85 D(25,24,34,46) 69.1204 estimate D2E/DX2 ! ! D86 D(32,24,34,46) -170.2552 estimate D2E/DX2 ! ! D87 D(33,24,34,46) -56.2717 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 23.558 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 143.3029 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -102.1836 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 142.8767 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -97.3784 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 17.1351 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -96.2757 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 23.4693 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 137.9828 estimate D2E/DX2 ! ! D97 D(24,25,35,36) 109.8178 estimate D2E/DX2 ! ! D98 D(26,25,35,36) -130.069 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -10.2735 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -85.7068 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 32.4583 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 153.227 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 154.9966 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -86.8383 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 33.9304 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 38.6001 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 156.7652 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -82.4661 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 88.9275 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -35.8339 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -154.5523 estimate D2E/DX2 ! ! D112 D(24,34,46,42) 135.4539 estimate D2E/DX2 ! ! D113 D(24,34,46,45) -106.7596 estimate D2E/DX2 ! ! D114 D(24,34,46,50) 14.7837 estimate D2E/DX2 ! ! D115 D(23,39,40,85) -3.5237 estimate D2E/DX2 ! ! D116 D(41,39,40,85) 177.6057 estimate D2E/DX2 ! ! D117 D(47,42,46,34) 176.9284 estimate D2E/DX2 ! ! D118 D(47,42,46,45) 59.3752 estimate D2E/DX2 ! ! D119 D(47,42,46,50) -61.8755 estimate D2E/DX2 ! ! D120 D(52,42,46,34) 56.8422 estimate D2E/DX2 ! ! D121 D(52,42,46,45) -60.711 estimate D2E/DX2 ! ! D122 D(52,42,46,50) 178.0383 estimate D2E/DX2 ! ! D123 D(58,42,46,34) -63.5003 estimate D2E/DX2 ! ! D124 D(58,42,46,45) 178.9465 estimate D2E/DX2 ! ! D125 D(58,42,46,50) 57.6957 estimate D2E/DX2 ! ! D126 D(46,42,52,43) 66.201 estimate D2E/DX2 ! ! D127 D(47,42,52,43) -52.9953 estimate D2E/DX2 ! ! D128 D(58,42,52,43) -170.1529 estimate D2E/DX2 ! ! D129 D(46,42,58,59) 140.1687 estimate D2E/DX2 ! ! D130 D(46,42,58,60) -43.8895 estimate D2E/DX2 ! ! D131 D(47,42,58,59) -99.7656 estimate D2E/DX2 ! ! D132 D(47,42,58,60) 76.1761 estimate D2E/DX2 ! ! D133 D(52,42,58,59) 18.8831 estimate D2E/DX2 ! ! D134 D(52,42,58,60) -165.1751 estimate D2E/DX2 ! ! D135 D(51,43,44,45) 86.5449 estimate D2E/DX2 ! ! D136 D(51,43,44,48) -33.8822 estimate D2E/DX2 ! ! D137 D(51,43,44,54) -154.2758 estimate D2E/DX2 ! ! D138 D(52,43,44,45) -35.0434 estimate D2E/DX2 ! ! D139 D(52,43,44,48) -155.4705 estimate D2E/DX2 ! ! D140 D(52,43,44,54) 84.1359 estimate D2E/DX2 ! ! D141 D(53,43,44,45) -148.8926 estimate D2E/DX2 ! ! D142 D(53,43,44,48) 90.6804 estimate D2E/DX2 ! ! D143 D(53,43,44,54) -29.7133 estimate D2E/DX2 ! ! D144 D(44,43,52,42) -16.1326 estimate D2E/DX2 ! ! D145 D(51,43,52,42) -141.1926 estimate D2E/DX2 ! ! D146 D(53,43,52,42) 99.5618 estimate D2E/DX2 ! ! D147 D(44,43,53,69) -148.4926 estimate D2E/DX2 ! ! D148 D(51,43,53,69) -24.5462 estimate D2E/DX2 ! ! D149 D(52,43,53,69) 89.2927 estimate D2E/DX2 ! ! D150 D(43,44,45,46) 36.4996 estimate D2E/DX2 ! ! D151 D(43,44,45,49) 157.453 estimate D2E/DX2 ! ! D152 D(43,44,45,56) -89.3873 estimate D2E/DX2 ! ! D153 D(48,44,45,46) 156.1217 estimate D2E/DX2 ! ! D154 D(48,44,45,49) -82.9249 estimate D2E/DX2 ! ! D155 D(48,44,45,56) 30.2348 estimate D2E/DX2 ! ! D156 D(54,44,45,46) -85.4506 estimate D2E/DX2 ! ! D157 D(54,44,45,49) 35.5028 estimate D2E/DX2 ! ! D158 D(54,44,45,56) 148.6625 estimate D2E/DX2 ! ! D159 D(43,44,54,55) 64.5721 estimate D2E/DX2 ! ! D160 D(45,44,54,55) -172.0083 estimate D2E/DX2 ! ! D161 D(48,44,54,55) -54.3156 estimate D2E/DX2 ! ! D162 D(44,45,46,34) -108.5024 estimate D2E/DX2 ! ! D163 D(44,45,46,42) 8.7881 estimate D2E/DX2 ! ! D164 D(44,45,46,50) 129.7377 estimate D2E/DX2 ! ! D165 D(49,45,46,34) 131.3256 estimate D2E/DX2 ! ! D166 D(49,45,46,42) -111.3838 estimate D2E/DX2 ! ! D167 D(49,45,46,50) 9.5658 estimate D2E/DX2 ! ! D168 D(56,45,46,34) 16.4756 estimate D2E/DX2 ! ! D169 D(56,45,46,42) 133.7662 estimate D2E/DX2 ! ! D170 D(56,45,46,50) -105.2842 estimate D2E/DX2 ! ! D171 D(44,45,56,57) 75.2471 estimate D2E/DX2 ! ! D172 D(46,45,56,57) -52.0776 estimate D2E/DX2 ! ! D173 D(49,45,56,57) -169.6414 estimate D2E/DX2 ! ! D174 D(43,53,69,65) 127.2578 estimate D2E/DX2 ! ! D175 D(43,53,69,68) -115.4286 estimate D2E/DX2 ! ! D176 D(43,53,69,73) 5.8898 estimate D2E/DX2 ! ! D177 D(42,58,59,61) 179.1428 estimate D2E/DX2 ! ! D178 D(60,58,59,61) 2.848 estimate D2E/DX2 ! ! D179 D(58,59,61,62) 179.9084 estimate D2E/DX2 ! ! D180 D(58,59,61,63) -60.7355 estimate D2E/DX2 ! ! D181 D(58,59,61,64) 60.6624 estimate D2E/DX2 ! ! D182 D(70,65,69,53) -156.2404 estimate D2E/DX2 ! ! D183 D(70,65,69,68) 86.023 estimate D2E/DX2 ! ! D184 D(70,65,69,73) -34.0867 estimate D2E/DX2 ! ! D185 D(75,65,69,53) 87.8785 estimate D2E/DX2 ! ! D186 D(75,65,69,68) -29.8582 estimate D2E/DX2 ! ! D187 D(75,65,69,73) -149.9678 estimate D2E/DX2 ! ! D188 D(82,65,69,53) -35.3508 estimate D2E/DX2 ! ! D189 D(82,65,69,68) -153.0874 estimate D2E/DX2 ! ! D190 D(82,65,69,73) 86.8029 estimate D2E/DX2 ! ! D191 D(69,65,75,66) -34.4236 estimate D2E/DX2 ! ! D192 D(70,65,75,66) -153.3208 estimate D2E/DX2 ! ! D193 D(82,65,75,66) 89.8534 estimate D2E/DX2 ! ! D194 D(69,65,82,83) -112.8661 estimate D2E/DX2 ! ! D195 D(69,65,82,84) 67.0306 estimate D2E/DX2 ! ! D196 D(70,65,82,83) 8.164 estimate D2E/DX2 ! ! D197 D(70,65,82,84) -171.9394 estimate D2E/DX2 ! ! D198 D(75,65,82,83) 121.8564 estimate D2E/DX2 ! ! D199 D(75,65,82,84) -58.247 estimate D2E/DX2 ! ! D200 D(74,66,67,68) 94.1642 estimate D2E/DX2 ! ! D201 D(74,66,67,71) -26.7942 estimate D2E/DX2 ! ! D202 D(74,66,67,78) -145.6106 estimate D2E/DX2 ! ! D203 D(75,66,67,68) -28.8705 estimate D2E/DX2 ! ! D204 D(75,66,67,71) -149.8289 estimate D2E/DX2 ! ! D205 D(75,66,67,78) 91.3547 estimate D2E/DX2 ! ! D206 D(76,66,67,68) -143.2852 estimate D2E/DX2 ! ! D207 D(76,66,67,71) 95.7564 estimate D2E/DX2 ! ! D208 D(76,66,67,78) -23.06 estimate D2E/DX2 ! ! D209 D(67,66,75,65) 67.1556 estimate D2E/DX2 ! ! D210 D(74,66,75,65) -56.3494 estimate D2E/DX2 ! ! D211 D(76,66,75,65) -170.8106 estimate D2E/DX2 ! ! D212 D(67,66,76,77) 53.6684 estimate D2E/DX2 ! ! D213 D(74,66,76,77) 178.0964 estimate D2E/DX2 ! ! D214 D(75,66,76,77) -65.4801 estimate D2E/DX2 ! ! D215 D(66,67,68,69) -32.7679 estimate D2E/DX2 ! ! D216 D(66,67,68,72) 86.4578 estimate D2E/DX2 ! ! D217 D(66,67,68,80) -158.3426 estimate D2E/DX2 ! ! D218 D(71,67,68,69) 87.6307 estimate D2E/DX2 ! ! D219 D(71,67,68,72) -153.1436 estimate D2E/DX2 ! ! D220 D(71,67,68,80) -37.944 estimate D2E/DX2 ! ! D221 D(78,67,68,69) -151.0661 estimate D2E/DX2 ! ! D222 D(78,67,68,72) -31.8404 estimate D2E/DX2 ! ! D223 D(78,67,68,80) 83.3592 estimate D2E/DX2 ! ! D224 D(66,67,78,79) -176.8666 estimate D2E/DX2 ! ! D225 D(68,67,78,79) -56.5937 estimate D2E/DX2 ! ! D226 D(71,67,78,79) 64.8121 estimate D2E/DX2 ! ! D227 D(67,68,69,53) -54.0551 estimate D2E/DX2 ! ! D228 D(67,68,69,65) 63.4746 estimate D2E/DX2 ! ! D229 D(67,68,69,73) -176.2833 estimate D2E/DX2 ! ! D230 D(72,68,69,53) -173.6706 estimate D2E/DX2 ! ! D231 D(72,68,69,65) -56.1409 estimate D2E/DX2 ! ! D232 D(72,68,69,73) 64.1012 estimate D2E/DX2 ! ! D233 D(80,68,69,53) 70.8383 estimate D2E/DX2 ! ! D234 D(80,68,69,65) -171.632 estimate D2E/DX2 ! ! D235 D(80,68,69,73) -51.3899 estimate D2E/DX2 ! ! D236 D(67,68,80,81) 71.4003 estimate D2E/DX2 ! ! D237 D(69,68,80,81) -52.704 estimate D2E/DX2 ! ! D238 D(72,68,80,81) -170.5749 estimate D2E/DX2 ! ! D239 D(65,82,83,86) -177.0108 estimate D2E/DX2 ! ! D240 D(84,82,83,86) 3.0802 estimate D2E/DX2 ! ! D241 D(82,83,86,87) 177.8318 estimate D2E/DX2 ! ! D242 D(82,83,86,88) -62.8632 estimate D2E/DX2 ! ! D243 D(82,83,86,89) 58.4233 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 509 maximum allowed number of steps= 534. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:22:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.481670 -0.325987 -0.833881 2 6 0 5.416677 0.603269 -0.178083 3 6 0 5.379083 1.504502 -1.426630 4 6 0 6.794000 1.783224 -1.977449 5 6 0 7.792705 0.758722 -1.563210 6 1 0 4.892392 2.478411 -1.133647 7 1 0 6.730541 1.806804 -3.108867 8 1 0 8.826687 0.930912 -1.903505 9 1 0 5.750364 1.164161 0.740311 10 8 0 6.217630 -0.579605 -0.331083 11 8 0 4.129012 0.037945 -0.036212 12 8 0 4.653730 0.899204 -2.480672 13 1 0 3.753793 0.758022 -2.157820 14 8 0 7.203171 3.091987 -1.629325 15 1 0 7.401702 3.100230 -0.684199 16 6 0 8.485770 -1.360962 -0.476732 17 8 0 8.230026 -2.694807 -0.594062 18 8 0 9.629971 -1.114678 -0.094153 19 6 0 6.935259 -3.106212 -1.026934 20 1 0 6.600342 -2.515014 -1.912774 21 1 0 7.076325 -4.184089 -1.293039 22 1 0 6.207195 -2.992521 -0.185285 23 6 0 2.791760 0.296546 1.962827 24 6 0 1.341052 -0.541817 0.259070 25 6 0 1.780001 -1.929137 0.759683 26 6 0 3.306606 -1.960952 0.998293 27 6 0 3.857847 -0.544243 1.244845 28 1 0 2.472113 -0.249734 2.899130 29 1 0 1.502683 -2.690146 -0.021058 30 1 0 3.510437 -2.599315 1.907031 31 1 0 4.790289 -0.589376 1.871082 32 1 0 1.826708 -0.315774 -0.738328 33 8 0 1.629717 0.516031 1.162993 34 8 0 -0.038003 -0.404270 0.005640 35 8 0 1.161387 -2.216443 2.002062 36 1 0 0.511447 -2.914607 1.843105 37 8 0 3.952209 -2.619751 -0.065889 38 1 0 4.166068 -1.969021 -0.752303 39 6 0 3.330405 1.662823 2.341147 40 8 0 2.499220 2.721137 2.452433 41 8 0 4.516194 1.899428 2.588500 42 6 0 -1.952820 0.717548 0.923816 43 6 0 -3.436628 -0.609918 -0.371672 44 6 0 -3.172691 -1.660175 0.729958 45 6 0 -1.686505 -1.768182 1.125219 46 6 0 -0.933589 -0.417585 1.118944 47 1 0 -2.701370 0.679307 1.772159 48 1 0 -3.520527 -2.658268 0.337867 49 1 0 -1.641223 -2.209076 2.164794 50 1 0 -0.375808 -0.272757 2.083596 51 1 0 -3.307937 -1.033232 -1.405923 52 8 0 -2.621854 0.546652 -0.325910 53 8 0 -4.736879 -0.097638 -0.131967 54 8 0 -3.870672 -1.335372 1.916083 55 1 0 -4.819970 -1.388199 1.716919 56 8 0 -1.042452 -2.723623 0.306546 57 1 0 -0.906485 -2.324974 -0.564793 58 6 0 -1.326413 2.088274 0.927296 59 8 0 -1.859371 2.934448 0.005150 60 8 0 -0.466167 2.510545 1.702665 61 6 0 -1.326155 4.262414 -0.037027 62 1 0 -1.911768 4.748692 -0.856126 63 1 0 -1.489467 4.768107 0.944723 64 1 0 -0.236442 4.225269 -0.275412 65 6 0 -6.856702 -0.389889 -1.246162 66 6 0 -7.304749 1.044440 0.617944 67 6 0 -6.377338 2.188740 0.151293 68 6 0 -5.719737 1.832398 -1.195099 69 6 0 -5.481649 0.313861 -1.278467 70 1 0 -7.276941 -0.446032 -2.293310 71 1 0 -5.586061 2.361451 0.931848 72 1 0 -6.406105 2.137468 -2.038162 73 1 0 -4.941373 0.062989 -2.229993 74 1 0 -6.766957 0.338998 1.312447 75 8 0 -7.827997 0.333364 -0.515304 76 8 0 -8.464263 1.467993 1.256332 77 1 0 -8.916857 2.099092 0.676273 78 8 0 -7.179366 3.348096 0.016059 79 1 0 -6.602272 4.044713 -0.323548 80 8 0 -4.545027 2.575887 -1.405283 81 1 0 -3.861258 2.246683 -0.799186 82 6 0 -6.741868 -1.792394 -0.675850 83 8 0 -6.996401 -2.752143 -1.612138 84 8 0 -6.459750 -2.148648 0.469268 85 1 0 1.588782 2.474186 2.207787 86 6 0 -6.980866 -4.110850 -1.167874 87 1 0 -7.251293 -4.690375 -2.084687 88 1 0 -5.960864 -4.376526 -0.799879 89 1 0 -7.732022 -4.253775 -0.354310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246806 0.0232738 0.0215343 Leave Link 202 at Thu Mar 27 05:22:26 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7777.8504770701 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:22:26 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 9.63D-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= 727 727 727 727 727 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:22:29 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:22:29 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.78665852894 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Mar 27 05:22:33 2014, MaxMem= 1048576000 cpu: 29.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2855.87904854432 DIIS: error= 1.81D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.87904854432 IErMin= 1 ErrMin= 1.81D-02 ErrMax= 1.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D+00 BMatP= 1.36D+00 IDIUse=3 WtCom= 8.19D-01 WtEn= 1.81D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.181 Goal= None Shift= 0.000 GapD= 0.181 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.01D-03 MaxDP=2.29D-01 OVMax= 2.52D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.50D-03 CP: 9.95D-01 E= -2856.10996086970 Delta-E= -0.230912325385 Rises=F Damp=T DIIS: error= 8.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.10996086970 IErMin= 2 ErrMin= 8.82D-03 ErrMax= 8.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-01 BMatP= 1.36D+00 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.82D-02 Coeff-Com: 0.233D+00 0.767D+00 Coeff-En: 0.382D+00 0.618D+00 Coeff: 0.246D+00 0.754D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.45D-04 MaxDP=8.05D-02 DE=-2.31D-01 OVMax= 1.78D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 8.07D-04 CP: 9.89D-01 6.76D-01 E= -2856.76373538311 Delta-E= -0.653774513406 Rises=F Damp=F DIIS: error= 1.31D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.76373538311 IErMin= 2 ErrMin= 8.82D-03 ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 2.31D-01 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 Coeff-Com: 0.763D-01 0.457D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.663D-01 0.397D+00 0.537D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.39D-04 MaxDP=8.10D-02 DE=-6.54D-01 OVMax= 8.62D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.53D-04 CP: 9.92D-01 7.88D-01 3.76D-01 E= -2856.86236405099 Delta-E= -0.098628667882 Rises=F Damp=F DIIS: error= 7.34D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.86236405099 IErMin= 4 ErrMin= 7.34D-03 ErrMax= 7.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-02 BMatP= 1.68D-01 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.34D-02 Coeff-Com: 0.129D-01 0.121D+00 0.366D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.274D+00 0.726D+00 Coeff: 0.120D-01 0.112D+00 0.359D+00 0.516D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=3.77D-02 DE=-9.86D-02 OVMax= 4.14D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.21D-04 CP: 9.92D-01 7.48D-01 5.44D-01 4.90D-01 E= -2856.90211448563 Delta-E= -0.039750434640 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.90211448563 IErMin= 5 ErrMin= 1.82D-03 ErrMax= 1.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 5.55D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: 0.220D-02 0.195D-01 0.152D+00 0.302D+00 0.524D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.216D-02 0.192D-01 0.150D+00 0.296D+00 0.533D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.68D-05 MaxDP=9.42D-03 DE=-3.98D-02 OVMax= 8.55D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.53D-05 CP: 9.92D-01 7.51D-01 5.54D-01 5.73D-01 5.02D-01 E= -2856.90467978323 Delta-E= -0.002565297596 Rises=F Damp=F DIIS: error= 5.86D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.90467978323 IErMin= 6 ErrMin= 5.86D-04 ErrMax= 5.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 3.34D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.86D-03 Coeff-Com: 0.264D-03 0.545D-04 0.514D-01 0.118D+00 0.299D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.262D-03 0.541D-04 0.511D-01 0.117D+00 0.298D+00 0.533D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=2.89D-03 DE=-2.57D-03 OVMax= 2.80D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.34D-05 CP: 9.92D-01 7.50D-01 5.55D-01 5.75D-01 5.63D-01 CP: 5.76D-01 E= -2856.90484543854 Delta-E= -0.000165655314 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.90484543854 IErMin= 7 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 2.65D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.173D-04-0.210D-02 0.185D-01 0.464D-01 0.147D+00 0.362D+00 Coeff-Com: 0.428D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.146D+00 Coeff-En: 0.854D+00 Coeff: -0.172D-04-0.210D-02 0.184D-01 0.463D-01 0.147D+00 0.361D+00 Coeff: 0.429D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=1.14D-03 DE=-1.66D-04 OVMax= 1.51D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 4.09D-06 CP: 9.92D-01 7.50D-01 5.54D-01 5.76D-01 5.69D-01 CP: 6.20D-01 4.72D-01 E= -2856.90488726394 Delta-E= -0.000041825399 Rises=F Damp=F DIIS: error= 4.67D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.90488726394 IErMin= 8 ErrMin= 4.67D-05 ErrMax= 4.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-06 BMatP= 5.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-04-0.117D-02 0.493D-02 0.126D-01 0.508D-01 0.141D+00 Coeff-Com: 0.234D+00 0.558D+00 Coeff: 0.275D-04-0.117D-02 0.493D-02 0.126D-01 0.508D-01 0.141D+00 Coeff: 0.234D+00 0.558D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.71D-04 DE=-4.18D-05 OVMax= 3.09D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2856.90499657569 Delta-E= -0.000109311748 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90499657569 IErMin= 1 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-06 BMatP= 8.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.71D-04 DE=-1.09D-04 OVMax= 2.76D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 E= -2856.90500298433 Delta-E= -0.000006408647 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.90500298433 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 8.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D+00 0.847D+00 Coeff: 0.153D+00 0.847D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=2.85D-04 DE=-6.41D-06 OVMax= 3.96D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 1.01D+00 E= -2856.90500173949 Delta-E= 0.000001244840 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.90500298433 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-06 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.616D+00 0.387D+00 Coeff: -0.318D-02 0.616D+00 0.387D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.94D-04 DE= 1.24D-06 OVMax= 2.87D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.45D-07 CP: 1.00D+00 1.01D+00 3.92D-01 E= -2856.90500377492 Delta-E= -0.000002035425 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.90500377492 IErMin= 4 ErrMin= 4.43D-06 ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-02 0.367D+00 0.243D+00 0.395D+00 Coeff: -0.546D-02 0.367D+00 0.243D+00 0.395D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=3.80D-05 DE=-2.04D-06 OVMax= 3.79D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.01D+00 4.02D-01 5.51D-01 E= -2856.90500381139 Delta-E= -0.000000036469 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.90500381139 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 4.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.147D+00 0.992D-01 0.209D+00 0.548D+00 Coeff: -0.255D-02 0.147D+00 0.992D-01 0.209D+00 0.548D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=5.37D-06 DE=-3.65D-08 OVMax= 5.45D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.56D-08 CP: 1.00D+00 1.01D+00 4.02D-01 5.42D-01 7.91D-01 E= -2856.90500381261 Delta-E= -0.000000001219 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.90500381261 IErMin= 6 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-03 0.311D-01 0.213D-01 0.590D-01 0.284D+00 0.606D+00 Coeff: -0.642D-03 0.311D-01 0.213D-01 0.590D-01 0.284D+00 0.606D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.83D-06 DE=-1.22D-09 OVMax= 5.21D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.01D+00 4.02D-01 5.54D-01 8.31D-01 CP: 7.62D-01 E= -2856.90500381281 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.90500381281 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-04 0.382D-04 0.193D-03 0.983D-02 0.109D+00 0.393D+00 Coeff-Com: 0.488D+00 Coeff: -0.759D-04 0.382D-04 0.193D-03 0.983D-02 0.109D+00 0.393D+00 Coeff: 0.488D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.98D-09 MaxDP=8.80D-07 DE=-2.07D-10 OVMax= 2.13D-06 SCF Done: E(RB3LYP) = -2856.90500381 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0089 KE= 2.831802652409D+03 PE=-2.224637811048D+04 EE= 8.779819977184D+03 Leave Link 502 at Thu Mar 27 05:26:05 2014, MaxMem= 1048576000 cpu: 1692.4 (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 -- -19.22088 -19.21547 -19.20606 -19.20582 -19.19784 Alpha occ. eigenvalues -- -19.19546 -19.19417 -19.19219 -19.19208 -19.18656 Alpha occ. eigenvalues -- -19.18451 -19.17392 -19.17243 -19.16966 -19.16648 Alpha occ. eigenvalues -- -19.16614 -19.16601 -19.16471 -19.16300 -19.15728 Alpha occ. eigenvalues -- -19.15323 -19.15015 -19.14465 -19.12797 -10.35160 Alpha occ. eigenvalues -- -10.34300 -10.33492 -10.32530 -10.32178 -10.32049 Alpha occ. eigenvalues -- -10.31938 -10.29437 -10.28766 -10.28677 -10.28125 Alpha occ. eigenvalues -- -10.27967 -10.27753 -10.27624 -10.27526 -10.27270 Alpha occ. eigenvalues -- -10.27002 -10.26596 -10.26596 -10.26570 -10.26548 Alpha occ. eigenvalues -- -10.26178 -10.26055 -10.25800 -10.25211 -10.23653 Alpha occ. eigenvalues -- -10.20883 -1.13253 -1.12721 -1.12462 -1.11748 Alpha occ. eigenvalues -- -1.11356 -1.10190 -1.09240 -1.08621 -1.07022 Alpha occ. eigenvalues -- -1.06277 -1.05389 -1.05138 -1.04714 -1.04519 Alpha occ. eigenvalues -- -1.04051 -1.03918 -1.03689 -1.03436 -1.03204 Alpha occ. eigenvalues -- -1.02890 -1.02602 -1.01298 -1.00854 -1.00049 Alpha occ. eigenvalues -- -0.83226 -0.82636 -0.81596 -0.80959 -0.79086 Alpha occ. eigenvalues -- -0.78368 -0.77989 -0.77775 -0.74589 -0.73778 Alpha occ. eigenvalues -- -0.71334 -0.70481 -0.69778 -0.69545 -0.67789 Alpha occ. eigenvalues -- -0.67710 -0.67381 -0.65998 -0.64980 -0.62670 Alpha occ. eigenvalues -- -0.61378 -0.60850 -0.60812 -0.60088 -0.58406 Alpha occ. eigenvalues -- -0.58199 -0.57564 -0.57266 -0.57090 -0.56940 Alpha occ. eigenvalues -- -0.56485 -0.55465 -0.55002 -0.54786 -0.54520 Alpha occ. eigenvalues -- -0.53904 -0.53543 -0.52874 -0.52518 -0.52282 Alpha occ. eigenvalues -- -0.51801 -0.51641 -0.51189 -0.50992 -0.50776 Alpha occ. eigenvalues -- -0.50682 -0.50213 -0.49755 -0.49574 -0.49395 Alpha occ. eigenvalues -- -0.49216 -0.49060 -0.48295 -0.48198 -0.47726 Alpha occ. eigenvalues -- -0.47327 -0.46650 -0.46283 -0.45807 -0.44983 Alpha occ. eigenvalues -- -0.44698 -0.44654 -0.44524 -0.44364 -0.44065 Alpha occ. eigenvalues -- -0.43265 -0.42987 -0.42824 -0.42540 -0.42313 Alpha occ. eigenvalues -- -0.42256 -0.42090 -0.41234 -0.41032 -0.40737 Alpha occ. eigenvalues -- -0.40287 -0.39831 -0.39492 -0.39315 -0.38664 Alpha occ. eigenvalues -- -0.38499 -0.38027 -0.37949 -0.37741 -0.37383 Alpha occ. eigenvalues -- -0.36991 -0.36855 -0.36671 -0.36096 -0.35981 Alpha occ. eigenvalues -- -0.35875 -0.35602 -0.35369 -0.34674 -0.34589 Alpha occ. eigenvalues -- -0.34436 -0.33727 -0.33213 -0.32883 -0.32748 Alpha occ. eigenvalues -- -0.32589 -0.32068 -0.31797 -0.31595 -0.31183 Alpha occ. eigenvalues -- -0.30911 -0.30822 -0.30399 -0.30123 -0.29931 Alpha occ. eigenvalues -- -0.29526 -0.28724 -0.28516 -0.28382 -0.28317 Alpha occ. eigenvalues -- -0.27675 -0.27569 -0.26959 -0.26559 -0.26237 Alpha occ. eigenvalues -- -0.24589 Alpha virt. eigenvalues -- -0.04163 -0.03284 -0.03127 -0.01867 0.01828 Alpha virt. eigenvalues -- 0.02801 0.02942 0.04145 0.05392 0.05593 Alpha virt. eigenvalues -- 0.05827 0.06455 0.06952 0.07358 0.07870 Alpha virt. eigenvalues -- 0.08435 0.08638 0.08958 0.09053 0.09743 Alpha virt. eigenvalues -- 0.09757 0.10286 0.10434 0.10967 0.11199 Alpha virt. eigenvalues -- 0.11541 0.11651 0.11860 0.11970 0.12061 Alpha virt. eigenvalues -- 0.12543 0.12791 0.12925 0.13233 0.13368 Alpha virt. eigenvalues -- 0.13574 0.13978 0.14143 0.14388 0.14605 Alpha virt. eigenvalues -- 0.14714 0.14991 0.15272 0.15365 0.15523 Alpha virt. eigenvalues -- 0.15669 0.16016 0.16437 0.16659 0.16862 Alpha virt. eigenvalues -- 0.16951 0.17411 0.18055 0.18440 0.18522 Alpha virt. eigenvalues -- 0.18865 0.19217 0.19281 0.19990 0.20085 Alpha virt. eigenvalues -- 0.20354 0.20524 0.20687 0.21023 0.21544 Alpha virt. eigenvalues -- 0.21969 0.22458 0.22685 0.23418 0.23733 Alpha virt. eigenvalues -- 0.24231 0.25099 0.25291 0.26069 0.26401 Alpha virt. eigenvalues -- 0.27264 0.27569 0.28674 0.29768 0.29868 Alpha virt. eigenvalues -- 0.30360 0.30658 0.30822 0.31731 0.32152 Alpha virt. eigenvalues -- 0.32626 0.33522 0.34598 0.34637 0.35145 Alpha virt. eigenvalues -- 0.36356 0.36814 0.37379 0.37739 0.38074 Alpha virt. eigenvalues -- 0.41920 0.43502 0.46122 0.47975 0.48643 Alpha virt. eigenvalues -- 0.49125 0.49373 0.49941 0.50015 0.50943 Alpha virt. eigenvalues -- 0.50985 0.51258 0.51618 0.51764 0.52216 Alpha virt. eigenvalues -- 0.52644 0.52745 0.53132 0.53606 0.54067 Alpha virt. eigenvalues -- 0.54190 0.54357 0.54849 0.55263 0.55620 Alpha virt. eigenvalues -- 0.55865 0.56052 0.56195 0.56712 0.57008 Alpha virt. eigenvalues -- 0.57694 0.57747 0.57881 0.58377 0.58542 Alpha virt. eigenvalues -- 0.58801 0.58911 0.59051 0.59381 0.59568 Alpha virt. eigenvalues -- 0.59957 0.60369 0.60754 0.60855 0.61418 Alpha virt. eigenvalues -- 0.62028 0.62708 0.63141 0.63402 0.64110 Alpha virt. eigenvalues -- 0.64371 0.64750 0.65207 0.65590 0.65950 Alpha virt. eigenvalues -- 0.66860 0.67430 0.67910 0.68595 0.69181 Alpha virt. eigenvalues -- 0.69290 0.69586 0.70352 0.70618 0.71038 Alpha virt. eigenvalues -- 0.71796 0.71996 0.72248 0.72646 0.73051 Alpha virt. eigenvalues -- 0.73580 0.74197 0.74579 0.75448 0.75962 Alpha virt. eigenvalues -- 0.76206 0.76821 0.77156 0.77245 0.77700 Alpha virt. eigenvalues -- 0.78171 0.78399 0.78828 0.79120 0.79653 Alpha virt. eigenvalues -- 0.79754 0.79848 0.80023 0.80389 0.80500 Alpha virt. eigenvalues -- 0.81037 0.81302 0.82011 0.82498 0.82612 Alpha virt. eigenvalues -- 0.83070 0.83329 0.83525 0.84024 0.84345 Alpha virt. eigenvalues -- 0.84391 0.84699 0.85366 0.85520 0.85589 Alpha virt. eigenvalues -- 0.85637 0.85970 0.86407 0.86651 0.87183 Alpha virt. eigenvalues -- 0.87274 0.87653 0.88091 0.88419 0.88713 Alpha virt. eigenvalues -- 0.89139 0.89712 0.89954 0.90239 0.90881 Alpha virt. eigenvalues -- 0.91564 0.91752 0.92156 0.92329 0.92514 Alpha virt. eigenvalues -- 0.93068 0.93377 0.94206 0.94652 0.94882 Alpha virt. eigenvalues -- 0.95546 0.96020 0.96271 0.96370 0.96877 Alpha virt. eigenvalues -- 0.97163 0.98187 0.98377 0.98759 0.99412 Alpha virt. eigenvalues -- 1.00453 1.00686 1.00903 1.01594 1.02091 Alpha virt. eigenvalues -- 1.02564 1.02817 1.03222 1.03588 1.05012 Alpha virt. eigenvalues -- 1.05267 1.05508 1.05642 1.06006 1.06226 Alpha virt. eigenvalues -- 1.06720 1.07263 1.07532 1.08035 1.08363 Alpha virt. eigenvalues -- 1.08953 1.09988 1.10192 1.10597 1.10993 Alpha virt. eigenvalues -- 1.11727 1.12025 1.12444 1.12595 1.13576 Alpha virt. eigenvalues -- 1.13707 1.14120 1.14559 1.15113 1.15441 Alpha virt. eigenvalues -- 1.16425 1.16765 1.17677 1.18026 1.18991 Alpha virt. eigenvalues -- 1.19786 1.20453 1.20774 1.22211 1.22357 Alpha virt. eigenvalues -- 1.22884 1.23610 1.24354 1.24621 1.25612 Alpha virt. eigenvalues -- 1.26135 1.26615 1.27060 1.28227 1.29007 Alpha virt. eigenvalues -- 1.29744 1.30421 1.30624 1.31354 1.32470 Alpha virt. eigenvalues -- 1.33295 1.33688 1.34342 1.35422 1.35873 Alpha virt. eigenvalues -- 1.36106 1.37376 1.37497 1.38191 1.38533 Alpha virt. eigenvalues -- 1.39084 1.39788 1.40798 1.41329 1.41658 Alpha virt. eigenvalues -- 1.41782 1.42487 1.42813 1.44067 1.44424 Alpha virt. eigenvalues -- 1.44488 1.45311 1.46318 1.46814 1.47558 Alpha virt. eigenvalues -- 1.48653 1.49214 1.49949 1.50204 1.50542 Alpha virt. eigenvalues -- 1.51159 1.51267 1.52337 1.53386 1.53759 Alpha virt. eigenvalues -- 1.54405 1.55091 1.55360 1.56597 1.56956 Alpha virt. eigenvalues -- 1.57639 1.58661 1.58711 1.59469 1.60084 Alpha virt. eigenvalues -- 1.60904 1.61402 1.62131 1.62351 1.63389 Alpha virt. eigenvalues -- 1.63556 1.63988 1.64500 1.65001 1.65386 Alpha virt. eigenvalues -- 1.65853 1.66213 1.66432 1.67153 1.67406 Alpha virt. eigenvalues -- 1.68435 1.68736 1.69025 1.69389 1.69711 Alpha virt. eigenvalues -- 1.70304 1.70511 1.70866 1.71769 1.71787 Alpha virt. eigenvalues -- 1.72659 1.73462 1.73804 1.73970 1.74246 Alpha virt. eigenvalues -- 1.74777 1.75359 1.75926 1.76205 1.76483 Alpha virt. eigenvalues -- 1.77085 1.77366 1.77568 1.78036 1.78310 Alpha virt. eigenvalues -- 1.78757 1.79455 1.79626 1.80217 1.80606 Alpha virt. eigenvalues -- 1.80957 1.81063 1.81416 1.82066 1.82263 Alpha virt. eigenvalues -- 1.82656 1.82920 1.83682 1.83783 1.84224 Alpha virt. eigenvalues -- 1.84451 1.84879 1.85281 1.85845 1.86221 Alpha virt. eigenvalues -- 1.86986 1.87429 1.87653 1.87813 1.88413 Alpha virt. eigenvalues -- 1.88488 1.89866 1.89973 1.90489 1.90814 Alpha virt. eigenvalues -- 1.92302 1.92405 1.93223 1.93442 1.93907 Alpha virt. eigenvalues -- 1.94888 1.95647 1.96024 1.96374 1.96986 Alpha virt. eigenvalues -- 1.97206 1.97392 1.97815 1.98505 1.98958 Alpha virt. eigenvalues -- 1.99134 1.99644 2.00298 2.00421 2.01350 Alpha virt. eigenvalues -- 2.01556 2.02557 2.03216 2.03908 2.04161 Alpha virt. eigenvalues -- 2.04633 2.04680 2.05071 2.05574 2.06259 Alpha virt. eigenvalues -- 2.06525 2.07100 2.07397 2.07537 2.07808 Alpha virt. eigenvalues -- 2.08173 2.09240 2.09794 2.10232 2.10539 Alpha virt. eigenvalues -- 2.11211 2.11306 2.12310 2.12884 2.13103 Alpha virt. eigenvalues -- 2.13555 2.13991 2.15485 2.15664 2.15996 Alpha virt. eigenvalues -- 2.16371 2.17391 2.18283 2.18360 2.18585 Alpha virt. eigenvalues -- 2.19599 2.20698 2.21037 2.21399 2.21830 Alpha virt. eigenvalues -- 2.23290 2.23454 2.23992 2.24265 2.24560 Alpha virt. eigenvalues -- 2.25205 2.25461 2.25741 2.26040 2.26910 Alpha virt. eigenvalues -- 2.27429 2.27702 2.28264 2.29801 2.30457 Alpha virt. eigenvalues -- 2.30929 2.31110 2.31990 2.33028 2.33471 Alpha virt. eigenvalues -- 2.34051 2.34760 2.35563 2.35963 2.37156 Alpha virt. eigenvalues -- 2.37601 2.38082 2.39987 2.41305 2.41943 Alpha virt. eigenvalues -- 2.42602 2.42859 2.43266 2.43701 2.44440 Alpha virt. eigenvalues -- 2.44928 2.45320 2.46658 2.46778 2.47661 Alpha virt. eigenvalues -- 2.47875 2.48139 2.49148 2.49908 2.51114 Alpha virt. eigenvalues -- 2.51427 2.52119 2.52757 2.53154 2.53369 Alpha virt. eigenvalues -- 2.54309 2.54873 2.55349 2.56398 2.57206 Alpha virt. eigenvalues -- 2.57411 2.58401 2.59721 2.60052 2.60689 Alpha virt. eigenvalues -- 2.60972 2.61266 2.61777 2.62499 2.63517 Alpha virt. eigenvalues -- 2.64045 2.64576 2.65771 2.66227 2.66544 Alpha virt. eigenvalues -- 2.67871 2.68740 2.69975 2.70505 2.71247 Alpha virt. eigenvalues -- 2.71983 2.72690 2.74003 2.75260 2.75931 Alpha virt. eigenvalues -- 2.76034 2.77340 2.77914 2.79368 2.80209 Alpha virt. eigenvalues -- 2.80883 2.81967 2.82729 2.84859 2.85290 Alpha virt. eigenvalues -- 2.85570 2.86186 2.86600 2.87285 2.87838 Alpha virt. eigenvalues -- 2.88288 2.91590 2.92223 2.93119 2.93436 Alpha virt. eigenvalues -- 2.93911 2.94852 2.95746 2.96069 2.96504 Alpha virt. eigenvalues -- 2.97275 2.98013 2.99686 3.00110 3.00664 Alpha virt. eigenvalues -- 3.01232 3.03400 3.04806 3.06540 3.07263 Alpha virt. eigenvalues -- 3.07555 3.09608 3.09779 3.12154 3.13928 Alpha virt. eigenvalues -- 3.15146 3.15974 3.17188 3.24591 3.73435 Alpha virt. eigenvalues -- 3.77165 3.81358 3.82933 3.86763 3.88424 Alpha virt. eigenvalues -- 3.89116 3.91765 3.93727 3.96406 3.97550 Alpha virt. eigenvalues -- 3.98578 4.02048 4.02610 4.04895 4.09052 Alpha virt. eigenvalues -- 4.12875 4.15025 4.16421 4.17152 4.19354 Alpha virt. eigenvalues -- 4.20879 4.21559 4.24415 4.26690 4.26847 Alpha virt. eigenvalues -- 4.28171 4.30696 4.32313 4.33347 4.33530 Alpha virt. eigenvalues -- 4.34497 4.35668 4.38349 4.45210 4.47250 Alpha virt. eigenvalues -- 4.48813 4.48969 4.53532 4.54026 4.56462 Alpha virt. eigenvalues -- 4.60271 4.63100 4.64762 4.65233 4.72578 Alpha virt. eigenvalues -- 4.73475 4.75128 4.81112 4.86568 4.98392 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.304177 2 C 0.344132 3 C 0.057784 4 C 0.087216 5 C -0.212797 6 H 0.153296 7 H 0.183624 8 H 0.184141 9 H 0.189769 10 O -0.537182 11 O -0.549766 12 O -0.631937 13 H 0.408219 14 O -0.609773 15 H 0.391849 16 C 0.540173 17 O -0.417725 18 O -0.449786 19 C -0.241393 20 H 0.148280 21 H 0.161658 22 H 0.196474 23 C 0.052771 24 C 0.371020 25 C 0.041175 26 C 0.144580 27 C 0.038777 28 H 0.193998 29 H 0.156652 30 H 0.166769 31 H 0.192847 32 H 0.134639 33 O -0.523773 34 O -0.525843 35 O -0.645709 36 H 0.432274 37 O -0.629015 38 H 0.412242 39 C 0.587992 40 O -0.577841 41 O -0.474368 42 C 0.000797 43 C 0.347103 44 C 0.055276 45 C 0.094424 46 C 0.110301 47 H 0.211590 48 H 0.147645 49 H 0.168168 50 H 0.191823 51 H 0.138943 52 O -0.500239 53 O -0.511838 54 O -0.651159 55 H 0.448924 56 O -0.636344 57 H 0.406957 58 C 0.653990 59 O -0.444030 60 O -0.505436 61 C -0.216361 62 H 0.179146 63 H 0.175444 64 H 0.175248 65 C 0.051844 66 C 0.311380 67 C 0.122922 68 C 0.111536 69 C 0.042498 70 H 0.173713 71 H 0.124589 72 H 0.151494 73 H 0.156277 74 H 0.161851 75 O -0.488032 76 O -0.603816 77 H 0.411829 78 O -0.647769 79 H 0.406881 80 O -0.665804 81 H 0.435904 82 C 0.651302 83 O -0.453472 84 O -0.504131 85 H 0.460789 86 C -0.215065 87 H 0.168999 88 H 0.164152 89 H 0.180131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.304177 2 C 0.533901 3 C 0.211080 4 C 0.270840 5 C -0.028656 10 O -0.537182 11 O -0.549766 12 O -0.223718 14 O -0.217924 16 C 0.540173 17 O -0.417725 18 O -0.449786 19 C 0.265019 23 C 0.246769 24 C 0.505659 25 C 0.197827 26 C 0.311349 27 C 0.231624 33 O -0.523773 34 O -0.525843 35 O -0.213435 37 O -0.216773 39 C 0.587992 40 O -0.117052 41 O -0.474368 42 C 0.212387 43 C 0.486046 44 C 0.202921 45 C 0.262592 46 C 0.302124 52 O -0.500239 53 O -0.511838 54 O -0.202234 56 O -0.229387 58 C 0.653990 59 O -0.444030 60 O -0.505436 61 C 0.313477 65 C 0.225557 66 C 0.473231 67 C 0.247512 68 C 0.263030 69 C 0.198775 75 O -0.488032 76 O -0.191987 78 O -0.240888 80 O -0.229900 82 C 0.651302 83 O -0.453472 84 O -0.504131 86 C 0.298218 Electronic spatial extent (au): = 47102.6898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.8923 Y= -2.2949 Z= -4.1866 Tot= 9.2240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -394.2506 YY= -281.4223 ZZ= -299.6995 XY= 12.0326 XZ= 14.0064 YZ= 2.1828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1265 YY= 43.7018 ZZ= 25.4247 XY= 12.0326 XZ= 14.0064 YZ= 2.1828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -728.9702 YYY= -40.9728 ZZZ= -77.2025 XYY= -191.2648 XXY= 0.0446 XXZ= -229.7767 XZZ= -25.0430 YZZ= -66.1737 YYZ= -51.4831 XYZ= -17.5071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59646.5699 YYYY= -6628.5684 ZZZZ= -3081.4070 XXXY= 2381.1240 XXXZ= 1067.1435 YYYX= 385.2448 YYYZ= -37.0806 ZZZX= 311.8462 ZZZY= -135.0851 XXYY= -9096.9132 XXZZ= -8765.0062 YYZZ= -1795.6279 XXYZ= 169.5889 YYXZ= 230.3118 ZZXY= -19.5295 N-N= 7.777850477070D+03 E-N=-2.224637817204D+04 KE= 2.831802652409D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 05:26:06 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:26:06 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 05:26:06 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 Thu Mar 27 05:27:01 2014, MaxMem= 1048576000 cpu: 438.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.10506043D+00-9.02890452D-01-1.64712392D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004968099 0.001197308 0.000292468 2 6 -0.006895483 -0.008423198 0.004306499 3 6 -0.007961517 0.007161232 -0.002005192 4 6 -0.006979179 0.006832092 -0.016388740 5 6 0.013094350 -0.002848333 -0.001002039 6 1 0.010256113 -0.013292748 -0.002911434 7 1 -0.002447700 -0.001854518 0.022033436 8 1 -0.009657681 -0.005677071 0.005630020 9 1 -0.006505573 -0.009655977 -0.014935535 10 8 0.017885207 0.015590951 -0.006566029 11 8 0.001108136 0.018072539 0.009272671 12 8 0.000552302 -0.004011539 -0.001596545 13 1 -0.003186137 -0.001872652 0.001213247 14 8 0.005936836 0.008702077 -0.002699987 15 1 0.002442199 0.000393050 0.005142403 16 6 0.056250130 -0.025546297 0.015717916 17 8 -0.012030959 0.019801445 -0.002302252 18 8 -0.028557404 0.015152048 -0.010934677 19 6 -0.011347131 -0.016380752 0.000792018 20 1 0.002483850 -0.010464063 0.009530949 21 1 -0.006991405 0.016234225 0.001786775 22 1 0.008602311 -0.005505088 -0.017529415 23 6 -0.005529550 -0.004598195 0.015208951 24 6 -0.009366351 0.013472789 -0.017010169 25 6 -0.002173237 -0.006157714 -0.004666361 26 6 0.005317625 -0.017226333 0.006631641 27 6 0.011635528 -0.002297142 0.013467517 28 1 0.008400585 0.008536122 -0.011664355 29 1 0.007282288 0.013098184 0.013093988 30 1 -0.008649152 0.013558012 -0.014668617 31 1 -0.015858035 0.002384783 -0.011817263 32 1 -0.008958075 -0.006990337 0.017375800 33 8 0.015995603 -0.010320318 -0.000479766 34 8 -0.001993235 0.000822017 -0.008657935 35 8 -0.002840974 -0.002045999 0.006281020 36 1 -0.003250621 -0.000090285 -0.002505524 37 8 0.003699666 -0.004215372 -0.002331617 38 1 0.001759721 0.005241071 0.000810976 39 6 0.036730561 0.043071220 0.017777833 40 8 -0.005917040 -0.019428377 -0.005233438 41 8 -0.022261346 -0.023059006 -0.008391545 42 6 -0.007840094 -0.000920648 0.008180863 43 6 -0.008490872 0.015781769 -0.003511674 44 6 -0.007822829 -0.013858672 0.002359511 45 6 -0.004325272 -0.018710945 0.017229451 46 6 0.009590334 0.008104528 0.019447674 47 1 0.013198547 0.000885369 -0.012488946 48 1 0.007761074 0.014486045 0.005383687 49 1 -0.006240842 0.009970956 -0.019706466 50 1 -0.010773675 -0.001252548 -0.019491753 51 1 -0.006085251 0.005855573 0.015527370 52 8 0.018899879 -0.008135570 0.002263130 53 8 0.001728753 -0.014764263 -0.016314473 54 8 0.002949544 -0.000202288 0.003228240 55 1 -0.003997597 0.000144102 -0.003020953 56 8 -0.000492940 -0.012141169 -0.000764438 57 1 0.003959773 0.004029174 -0.001209853 58 6 0.021316467 0.044985452 0.006823606 59 8 -0.003375995 -0.022564682 0.005136010 60 8 -0.015851391 -0.022486727 -0.009184392 61 6 0.000432300 0.010974011 -0.003018766 62 1 0.011404144 -0.004374120 0.013686622 63 1 0.003665296 -0.004667565 -0.013928819 64 1 -0.014439572 0.002825423 0.003543967 65 6 -0.011405136 -0.000322461 -0.023135402 66 6 -0.018451863 -0.008245163 0.015443428 67 6 0.001102089 0.000978769 0.008305385 68 6 -0.001954962 0.001026493 -0.014394119 69 6 -0.001452717 0.002034548 -0.012037170 70 1 0.010619733 -0.002453288 0.018549291 71 1 -0.009021641 -0.004573009 -0.011130647 72 1 0.007776946 -0.007180016 0.017506969 73 1 -0.006383065 0.002932374 0.014430203 74 1 -0.010773134 0.013326069 -0.012212527 75 8 0.012662322 -0.004434923 -0.004264241 76 8 0.009442998 0.000043215 0.015190170 77 1 0.004114014 0.004016745 -0.002415117 78 8 -0.002752112 0.001417132 0.000928071 79 1 0.001954745 0.003491586 -0.002360173 80 8 0.000978402 0.005630981 -0.003744532 81 1 0.005225531 -0.001444748 0.000319903 82 6 0.003020404 -0.045746074 0.013427870 83 8 -0.001658078 0.022988198 -0.003082616 84 8 -0.005891039 0.020538453 -0.014607964 85 1 -0.008702623 -0.000587244 -0.002646329 86 6 -0.000161458 -0.010173243 -0.000336925 87 1 0.004649081 0.005370660 0.016412186 88 1 -0.014269450 0.000421777 -0.003827933 89 1 0.011054105 -0.000379888 -0.010555072 ------------------------------------------------------------------- Cartesian Forces: Max 0.056250130 RMS 0.011958970 Leave Link 716 at Thu Mar 27 05:27:01 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.034587850 RMS 0.007454027 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 = .74540D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.00305 0.00311 0.00409 0.00511 Eigenvalues --- 0.00523 0.00529 0.00547 0.00672 0.00750 Eigenvalues --- 0.00859 0.00939 0.00957 0.00994 0.01023 Eigenvalues --- 0.01039 0.01255 0.01273 0.01294 0.01301 Eigenvalues --- 0.01310 0.01315 0.01325 0.01350 0.01355 Eigenvalues --- 0.01455 0.01463 0.01477 0.01487 0.01497 Eigenvalues --- 0.01506 0.01514 0.01514 0.01574 0.01582 Eigenvalues --- 0.01612 0.01612 0.01827 0.01882 0.02158 Eigenvalues --- 0.02179 0.02217 0.02316 0.02349 0.02894 Eigenvalues --- 0.02992 0.03076 0.03224 0.03369 0.03479 Eigenvalues --- 0.04018 0.04072 0.04326 0.04450 0.04467 Eigenvalues --- 0.04588 0.04665 0.04721 0.04727 0.04790 Eigenvalues --- 0.04817 0.04840 0.04853 0.04893 0.04998 Eigenvalues --- 0.05067 0.05094 0.05221 0.05333 0.05452 Eigenvalues --- 0.05473 0.05538 0.05809 0.06018 0.06046 Eigenvalues --- 0.06094 0.06243 0.06375 0.06417 0.06441 Eigenvalues --- 0.06644 0.06714 0.06807 0.06902 0.06916 Eigenvalues --- 0.07080 0.07118 0.07159 0.07160 0.07515 Eigenvalues --- 0.08053 0.08169 0.08213 0.08462 0.09747 Eigenvalues --- 0.09760 0.09942 0.09959 0.10243 0.10329 Eigenvalues --- 0.10336 0.10856 0.10902 0.10910 0.10923 Eigenvalues --- 0.11110 0.11140 0.12288 0.12681 0.13469 Eigenvalues --- 0.13582 0.15107 0.15442 0.15723 0.15887 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 0.16003 Eigenvalues --- 0.16572 0.16613 0.16995 0.17482 0.17520 Eigenvalues --- 0.18021 0.18537 0.18996 0.19218 0.19290 Eigenvalues --- 0.19304 0.19717 0.19761 0.19943 0.19974 Eigenvalues --- 0.20144 0.20333 0.21050 0.23316 0.24967 Eigenvalues --- 0.24992 0.24998 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25819 Eigenvalues --- 0.25858 0.26116 0.26941 0.26955 0.27095 Eigenvalues --- 0.27537 0.27545 0.27714 0.27851 0.28156 Eigenvalues --- 0.28246 0.28425 0.28458 0.30239 0.30363 Eigenvalues --- 0.30375 0.30524 0.30556 0.30560 0.30598 Eigenvalues --- 0.30656 0.30659 0.30700 0.30817 0.30830 Eigenvalues --- 0.30897 0.30905 0.31063 0.31071 0.31080 Eigenvalues --- 0.31149 0.31194 0.31301 0.31646 0.31649 Eigenvalues --- 0.31701 0.31749 0.31786 0.31922 0.31929 Eigenvalues --- 0.31929 0.31937 0.31963 0.32642 0.33454 Eigenvalues --- 0.33939 0.37746 0.38625 0.38970 0.39361 Eigenvalues --- 0.40557 0.40755 0.40769 0.41050 0.41151 Eigenvalues --- 0.41279 0.41314 0.41501 0.41591 0.42773 Eigenvalues --- 0.42870 0.43037 0.43151 0.43263 0.43368 Eigenvalues --- 0.43459 0.43465 0.44180 0.44273 0.44637 Eigenvalues --- 0.46523 0.47362 0.51999 0.52306 0.52459 Eigenvalues --- 0.52888 0.53091 0.53128 0.53435 0.53515 Eigenvalues --- 0.53829 0.53991 0.54106 0.54150 0.54247 Eigenvalues --- 0.54280 0.54960 0.89357 0.89973 0.90262 Eigenvalues --- 0.90527 RFO step: Lambda=-8.66043970D-02 EMin= 2.90208704D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.20234745 RMS(Int)= 0.00507006 Iteration 2 RMS(Cart)= 0.02330986 RMS(Int)= 0.00010929 Iteration 3 RMS(Cart)= 0.00019960 RMS(Int)= 0.00009532 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009532 ITry= 1 IFail=0 DXMaxC= 1.47D+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 2.53903 -0.00720 0.00000 -0.00742 -0.00744 2.53159 R2 2.61502 -0.00029 0.00000 -0.00004 -0.00003 2.61499 R3 2.80734 0.00965 0.00000 0.01506 0.01506 2.82239 R4 2.91073 -0.00253 0.00000 -0.00503 -0.00501 2.90572 R5 2.12911 -0.01891 0.00000 -0.03177 -0.03177 2.09734 R6 2.71498 0.00799 0.00000 0.01182 0.01186 2.72685 R7 2.67101 0.00455 0.00000 0.00580 0.00580 2.67680 R8 2.91721 0.00200 0.00000 0.00315 0.00314 2.92035 R9 2.13062 -0.01667 0.00000 -0.02805 -0.02805 2.10257 R10 2.67483 0.00415 0.00000 0.00533 0.00533 2.68016 R11 2.81475 0.00478 0.00000 0.00710 0.00706 2.82181 R12 2.14189 -0.02189 0.00000 -0.03740 -0.03740 2.10449 R13 2.67346 0.01144 0.00000 0.01464 0.01464 2.68810 R14 2.08262 -0.01169 0.00000 -0.01844 -0.01844 2.06418 R15 2.70804 0.00639 0.00000 0.00863 0.00863 2.71667 R16 1.82635 0.00365 0.00000 0.00386 0.00386 1.83021 R17 1.82507 0.00554 0.00000 0.00585 0.00585 1.83092 R18 2.57607 0.00068 0.00000 0.00074 0.00074 2.57681 R19 2.32691 -0.02690 0.00000 -0.01802 -0.01802 2.30889 R20 2.69447 0.01288 0.00000 0.01703 0.01703 2.71150 R21 2.10973 -0.01385 0.00000 -0.02267 -0.02267 2.08706 R22 2.11492 -0.01694 0.00000 -0.02793 -0.02793 2.08699 R23 2.11394 -0.01935 0.00000 -0.03185 -0.03185 2.08209 R24 2.90242 -0.00011 0.00000 -0.00308 -0.00311 2.89930 R25 2.13569 -0.01617 0.00000 -0.02739 -0.02739 2.10830 R26 2.69791 -0.00098 0.00000 -0.00002 -0.00002 2.69789 R27 2.86590 0.00032 0.00000 0.00054 0.00054 2.86644 R28 2.90794 0.00118 0.00000 -0.00087 -0.00077 2.90717 R29 2.13945 -0.02055 0.00000 -0.03499 -0.03499 2.10446 R30 2.68544 -0.00096 0.00000 -0.00006 0.00002 2.68546 R31 2.66239 0.00873 0.00000 0.01098 0.01098 2.67337 R32 2.92051 0.01064 0.00000 0.02041 0.02038 2.94089 R33 2.12592 -0.01974 0.00000 -0.03303 -0.03303 2.09289 R34 2.67831 0.00640 0.00000 0.00826 0.00826 2.68656 R35 2.91025 0.00611 0.00000 0.01258 0.01246 2.92271 R36 2.13368 -0.02103 0.00000 -0.03555 -0.03555 2.09814 R37 2.66130 0.00317 0.00000 0.00398 0.00398 2.66528 R38 2.12429 -0.01983 0.00000 -0.03311 -0.03311 2.09118 R39 2.70019 0.00610 0.00000 0.00814 0.00814 2.70833 R40 1.82740 0.00266 0.00000 0.00282 0.00282 1.83022 R41 1.83250 0.00333 0.00000 0.00356 0.00356 1.83606 R42 2.55168 -0.00734 0.00000 -0.00766 -0.00766 2.54401 R43 2.33231 -0.02749 0.00000 -0.01864 -0.01864 2.31367 R44 1.84162 0.00894 0.00000 0.00972 0.00972 1.85134 R45 2.90639 -0.00612 0.00000 -0.01069 -0.01076 2.89563 R46 2.13921 -0.01812 0.00000 -0.03084 -0.03084 2.10837 R47 2.69816 0.00027 0.00000 0.00139 0.00136 2.69952 R48 2.84797 0.00558 0.00000 0.00921 0.00921 2.85717 R49 2.91918 0.00509 0.00000 0.00733 0.00743 2.92661 R50 2.12578 -0.01718 0.00000 -0.02873 -0.02873 2.09705 R51 2.67488 0.01133 0.00000 0.01382 0.01390 2.68878 R52 2.67951 0.00108 0.00000 0.00139 0.00139 2.68090 R53 2.91327 0.00304 0.00000 0.00570 0.00572 2.91899 R54 2.13038 -0.01709 0.00000 -0.02876 -0.02876 2.10162 R55 2.67219 0.00068 0.00000 0.00087 0.00087 2.67305 R56 2.92208 0.01537 0.00000 0.02895 0.02886 2.95094 R57 2.13560 -0.02227 0.00000 -0.03773 -0.03773 2.09788 R58 2.67107 0.00821 0.00000 0.01046 0.01046 2.68153 R59 2.12344 -0.02224 0.00000 -0.03709 -0.03709 2.08635 R60 2.69806 0.00388 0.00000 0.00515 0.00515 2.70321 R61 1.83569 0.00452 0.00000 0.00486 0.00486 1.84055 R62 1.82888 0.00330 0.00000 0.00351 0.00351 1.83239 R63 2.57059 -0.01384 0.00000 -0.01494 -0.01494 2.55565 R64 2.32945 -0.02454 0.00000 -0.01653 -0.01653 2.31292 R65 2.70541 0.00480 0.00000 0.00645 0.00645 2.71186 R66 2.11306 -0.01790 0.00000 -0.02943 -0.02943 2.08362 R67 2.10959 -0.01490 0.00000 -0.02439 -0.02439 2.08520 R68 2.10913 -0.01495 0.00000 -0.02445 -0.02445 2.08467 R69 2.91966 0.00658 0.00000 0.01178 0.01176 2.93142 R70 2.13487 -0.02102 0.00000 -0.03558 -0.03558 2.09928 R71 2.67292 0.00730 0.00000 0.01056 0.01054 2.68346 R72 2.86931 0.00525 0.00000 0.00890 0.00890 2.87821 R73 2.91978 0.00264 0.00000 0.00542 0.00543 2.92521 R74 2.12894 -0.02102 0.00000 -0.03530 -0.03530 2.09365 R75 2.71468 0.00937 0.00000 0.01362 0.01364 2.72832 R76 2.62625 -0.00421 0.00000 -0.00499 -0.00499 2.62126 R77 2.91054 0.00444 0.00000 0.00666 0.00666 2.91721 R78 2.12560 -0.01477 0.00000 -0.02470 -0.02470 2.10089 R79 2.67624 0.00461 0.00000 0.00592 0.00592 2.68217 R80 2.90895 -0.00119 0.00000 -0.00395 -0.00395 2.90499 R81 2.13374 -0.01974 0.00000 -0.03336 -0.03336 2.10038 R82 2.65700 0.00791 0.00000 0.00986 0.00986 2.66686 R83 2.12141 -0.01596 0.00000 -0.02654 -0.02654 2.09487 R84 1.83176 0.00214 0.00000 0.00229 0.00229 1.83405 R85 1.82595 0.00451 0.00000 0.00478 0.00478 1.83073 R86 1.83534 0.00437 0.00000 0.00470 0.00470 1.84004 R87 2.57900 -0.01180 0.00000 -0.01292 -0.01292 2.56608 R88 2.32813 -0.02086 0.00000 -0.01402 -0.01402 2.31411 R89 2.70151 0.00507 0.00000 0.00678 0.00678 2.70829 R90 2.11238 -0.01737 0.00000 -0.02854 -0.02854 2.08384 R91 2.10974 -0.01440 0.00000 -0.02357 -0.02357 2.08617 R92 2.10986 -0.01508 0.00000 -0.02469 -0.02469 2.08517 A1 2.16114 -0.00371 0.00000 -0.00739 -0.00740 2.15374 A2 2.13705 -0.01325 0.00000 -0.02621 -0.02626 2.11079 A3 1.98489 0.01693 0.00000 0.03339 0.03333 2.01822 A4 1.95702 0.00173 0.00000 -0.00696 -0.00742 1.94959 A5 1.99217 -0.00629 0.00000 -0.01150 -0.01160 1.98057 A6 1.86831 -0.00693 0.00000 -0.01007 -0.01042 1.85789 A7 1.90876 -0.00275 0.00000 -0.00784 -0.00785 1.90091 A8 1.96829 -0.00669 0.00000 -0.02854 -0.02881 1.93949 A9 1.76122 0.02229 0.00000 0.07062 0.07072 1.83194 A10 1.95250 0.00223 0.00000 0.00521 0.00528 1.95778 A11 1.88106 -0.00092 0.00000 -0.00432 -0.00439 1.87667 A12 1.94541 -0.00380 0.00000 -0.00973 -0.00980 1.93561 A13 1.90965 -0.00482 0.00000 -0.01800 -0.01802 1.89163 A14 1.85584 0.00477 0.00000 0.01648 0.01647 1.87230 A15 1.91951 0.00253 0.00000 0.01035 0.01043 1.92994 A16 1.97266 -0.00015 0.00000 -0.00143 -0.00145 1.97121 A17 1.88453 -0.00333 0.00000 -0.01326 -0.01328 1.87125 A18 1.92231 0.00570 0.00000 0.01786 0.01792 1.94022 A19 1.90653 0.00116 0.00000 0.00388 0.00383 1.91035 A20 1.95405 -0.00386 0.00000 -0.00983 -0.00982 1.94423 A21 1.81582 0.00047 0.00000 0.00270 0.00276 1.81858 A22 2.15439 0.00165 0.00000 0.00282 0.00279 2.15718 A23 2.10707 -0.00559 0.00000 -0.01419 -0.01417 2.09290 A24 2.02165 0.00393 0.00000 0.01138 0.01139 2.03304 A25 1.97909 0.00729 0.00000 0.01482 0.01488 1.99397 A26 2.00932 0.01210 0.00000 0.02389 0.02389 2.03321 A27 1.86595 0.00090 0.00000 0.00242 0.00242 1.86837 A28 1.88405 0.00121 0.00000 0.00325 0.00325 1.88730 A29 2.13434 0.00251 0.00000 0.00482 0.00478 2.13912 A30 2.16931 -0.02556 0.00000 -0.05062 -0.05065 2.11866 A31 1.97880 0.02295 0.00000 0.04518 0.04512 2.02392 A32 2.07009 0.03407 0.00000 0.06726 0.06726 2.13735 A33 1.93961 0.00209 0.00000 0.00565 0.00554 1.94515 A34 1.80865 0.00546 0.00000 0.01391 0.01379 1.82244 A35 1.91057 0.00839 0.00000 0.02344 0.02328 1.93385 A36 1.93817 -0.00631 0.00000 -0.01876 -0.01882 1.91935 A37 1.92615 -0.00332 0.00000 -0.00750 -0.00765 1.91850 A38 1.93779 -0.00558 0.00000 -0.01492 -0.01510 1.92269 A39 1.89547 -0.00054 0.00000 -0.00205 -0.00197 1.89349 A40 1.96843 -0.00171 0.00000 -0.00435 -0.00432 1.96411 A41 1.94256 0.00650 0.00000 0.01852 0.01847 1.96103 A42 1.88414 0.00168 0.00000 0.00572 0.00565 1.88979 A43 1.90631 -0.00284 0.00000 -0.00850 -0.00852 1.89778 A44 1.86538 -0.00330 0.00000 -0.00994 -0.00989 1.85550 A45 1.92223 -0.00236 0.00000 -0.01564 -0.01572 1.90651 A46 1.98913 -0.01107 0.00000 -0.02503 -0.02524 1.96389 A47 2.01059 0.01034 0.00000 0.03102 0.03111 2.04170 A48 1.90140 0.00345 0.00000 0.00639 0.00600 1.90740 A49 1.81515 -0.00482 0.00000 -0.01162 -0.01145 1.80369 A50 1.81376 0.00527 0.00000 0.01711 0.01718 1.83094 A51 1.92896 0.00195 0.00000 0.00518 0.00521 1.93417 A52 1.88996 -0.00239 0.00000 -0.00692 -0.00693 1.88303 A53 1.92136 0.00027 0.00000 0.00071 0.00059 1.92194 A54 1.91423 -0.00130 0.00000 -0.00814 -0.00815 1.90608 A55 1.86673 0.00197 0.00000 0.01242 0.01237 1.87910 A56 1.94295 -0.00041 0.00000 -0.00304 -0.00300 1.93996 A57 1.93837 0.00221 0.00000 0.00875 0.00867 1.94704 A58 1.89043 -0.00444 0.00000 -0.01978 -0.01974 1.87070 A59 1.92388 0.00490 0.00000 0.01703 0.01713 1.94101 A60 1.90353 -0.00017 0.00000 -0.00175 -0.00171 1.90182 A61 1.96841 -0.00521 0.00000 -0.01541 -0.01547 1.95294 A62 1.83479 0.00257 0.00000 0.01035 0.01039 1.84518 A63 1.90375 0.00294 0.00000 0.00335 0.00343 1.90718 A64 1.87375 0.00270 0.00000 0.01061 0.01058 1.88433 A65 1.93624 -0.00340 0.00000 -0.01083 -0.01091 1.92532 A66 1.90707 -0.00604 0.00000 -0.01325 -0.01329 1.89379 A67 1.91486 -0.00089 0.00000 -0.00295 -0.00290 1.91196 A68 1.92747 0.00467 0.00000 0.01309 0.01313 1.94060 A69 1.99024 0.01259 0.00000 0.03073 0.03087 2.02111 A70 2.06286 0.00903 0.00000 0.01782 0.01782 2.08068 A71 1.87090 -0.00296 0.00000 -0.00796 -0.00796 1.86294 A72 1.89871 -0.00645 0.00000 -0.01737 -0.01737 1.88134 A73 2.10369 -0.02603 0.00000 -0.05138 -0.05138 2.05231 A74 2.16995 -0.00856 0.00000 -0.01689 -0.01689 2.15306 A75 2.00936 0.03459 0.00000 0.06829 0.06829 2.07766 A76 1.93454 0.00295 0.00000 0.00795 0.00795 1.94249 A77 1.89463 0.00159 0.00000 0.00051 0.00048 1.89511 A78 1.91053 0.00066 0.00000 -0.00138 -0.00142 1.90911 A79 1.97746 -0.00612 0.00000 -0.01083 -0.01084 1.96662 A80 1.91989 -0.00222 0.00000 -0.00193 -0.00193 1.91796 A81 1.87952 -0.00053 0.00000 -0.00486 -0.00492 1.87459 A82 1.88141 0.00656 0.00000 0.01850 0.01859 1.90000 A83 1.96089 -0.00084 0.00000 -0.01136 -0.01164 1.94925 A84 2.01985 -0.00620 0.00000 -0.01405 -0.01412 2.00573 A85 1.85642 -0.00258 0.00000 -0.00168 -0.00185 1.85457 A86 1.84559 0.00139 0.00000 0.00468 0.00466 1.85024 A87 1.97827 -0.00600 0.00000 -0.02512 -0.02538 1.95289 A88 1.79997 0.01504 0.00000 0.05075 0.05079 1.85076 A89 1.97707 0.00245 0.00000 0.00637 0.00642 1.98349 A90 1.87673 -0.00033 0.00000 -0.00175 -0.00176 1.87497 A91 1.93658 -0.00190 0.00000 -0.00291 -0.00301 1.93357 A92 1.90138 -0.00414 0.00000 -0.01385 -0.01386 1.88751 A93 1.85134 0.00322 0.00000 0.01049 0.01047 1.86181 A94 1.92069 0.00063 0.00000 0.00138 0.00143 1.92212 A95 1.99015 -0.00136 0.00000 -0.00462 -0.00474 1.98541 A96 1.87739 -0.00295 0.00000 -0.01676 -0.01672 1.86067 A97 1.91572 0.00137 0.00000 0.00816 0.00819 1.92391 A98 1.90179 0.00179 0.00000 0.00617 0.00611 1.90789 A99 1.94571 0.00124 0.00000 0.00579 0.00580 1.95151 A100 1.82433 -0.00013 0.00000 0.00082 0.00081 1.82514 A101 1.88561 -0.00861 0.00000 -0.02735 -0.02735 1.85825 A102 1.89282 0.01153 0.00000 0.03813 0.03807 1.93089 A103 1.93537 -0.00142 0.00000 -0.00531 -0.00598 1.92940 A104 1.89915 -0.00093 0.00000 -0.00308 -0.00296 1.89619 A105 1.92064 -0.00120 0.00000 -0.00914 -0.00926 1.91138 A106 1.92921 0.00060 0.00000 0.00663 0.00656 1.93577 A107 1.97775 0.00355 0.00000 0.00693 0.00692 1.98467 A108 2.03389 0.01705 0.00000 0.03366 0.03366 2.06756 A109 1.87329 -0.00360 0.00000 -0.00970 -0.00970 1.86358 A110 1.88288 -0.00237 0.00000 -0.00639 -0.00639 1.87650 A111 1.98380 -0.00774 0.00000 -0.01529 -0.01529 1.96851 A112 2.21815 -0.01409 0.00000 -0.02786 -0.02786 2.19030 A113 2.07914 0.02178 0.00000 0.04303 0.04302 2.12216 A114 2.03874 -0.00307 0.00000 -0.00607 -0.00607 2.03267 A115 1.80278 0.00558 0.00000 0.01532 0.01526 1.81804 A116 1.91749 0.00265 0.00000 0.00702 0.00697 1.92446 A117 1.91672 0.00199 0.00000 0.00518 0.00514 1.92187 A118 1.95045 -0.00311 0.00000 -0.00799 -0.00806 1.94238 A119 1.94911 -0.00306 0.00000 -0.00800 -0.00806 1.94105 A120 1.92383 -0.00330 0.00000 -0.00946 -0.00949 1.91434 A121 1.91168 -0.00246 0.00000 -0.00741 -0.00734 1.90434 A122 1.97039 -0.00497 0.00000 -0.00771 -0.00775 1.96264 A123 1.94044 0.00848 0.00000 0.01817 0.01818 1.95861 A124 1.82235 0.00352 0.00000 0.00920 0.00918 1.83153 A125 1.90750 -0.00443 0.00000 -0.01379 -0.01374 1.89376 A126 1.90728 -0.00065 0.00000 0.00025 0.00026 1.90753 A127 1.94272 0.00427 0.00000 0.00320 0.00299 1.94571 A128 1.92513 -0.01028 0.00000 -0.01874 -0.01869 1.90644 A129 1.99744 -0.00832 0.00000 -0.01825 -0.01823 1.97921 A130 1.92862 -0.00124 0.00000 -0.00713 -0.00721 1.92141 A131 1.88172 -0.00294 0.00000 -0.01158 -0.01175 1.86998 A132 1.78169 0.01960 0.00000 0.05600 0.05607 1.83775 A133 1.92724 0.00537 0.00000 0.01231 0.01232 1.93956 A134 1.90327 -0.00083 0.00000 -0.00109 -0.00102 1.90225 A135 1.87046 -0.00136 0.00000 -0.00055 -0.00059 1.86987 A136 1.91962 -0.00371 0.00000 -0.01168 -0.01170 1.90792 A137 1.92594 -0.00104 0.00000 -0.00213 -0.00214 1.92380 A138 1.91660 0.00167 0.00000 0.00352 0.00350 1.92010 A139 1.91943 0.00331 0.00000 0.00641 0.00637 1.92580 A140 1.90779 -0.00413 0.00000 -0.01594 -0.01593 1.89186 A141 1.94449 0.00188 0.00000 0.00923 0.00924 1.95373 A142 1.89664 0.00001 0.00000 -0.00094 -0.00090 1.89574 A143 1.96527 -0.00237 0.00000 -0.00189 -0.00200 1.96327 A144 1.82697 0.00095 0.00000 0.00188 0.00191 1.82889 A145 1.89250 0.00325 0.00000 0.01023 0.01019 1.90269 A146 1.89812 0.00019 0.00000 0.00180 0.00176 1.89988 A147 1.94462 -0.00199 0.00000 -0.00779 -0.00780 1.93682 A148 1.88657 -0.00124 0.00000 -0.00198 -0.00194 1.88463 A149 1.92225 0.00028 0.00000 0.00217 0.00217 1.92442 A150 1.91856 -0.00044 0.00000 -0.00409 -0.00410 1.91445 A151 1.99391 0.00971 0.00000 0.02150 0.02156 2.01547 A152 1.88926 -0.00769 0.00000 -0.02072 -0.02072 1.86853 A153 1.86034 0.00131 0.00000 0.00353 0.00353 1.86387 A154 1.89197 0.00421 0.00000 0.01134 0.01134 1.90331 A155 1.95820 -0.00926 0.00000 -0.01828 -0.01828 1.93991 A156 2.25692 -0.01295 0.00000 -0.02556 -0.02557 2.23135 A157 2.06807 0.02221 0.00000 0.04385 0.04384 2.11191 A158 2.04109 -0.00449 0.00000 -0.00886 -0.00886 2.03224 A159 1.80825 0.00577 0.00000 0.01582 0.01575 1.82399 A160 1.91616 0.00358 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1.13063 D233 1.23636 -0.00020 0.00000 0.00016 0.00015 1.23651 D234 -2.99554 0.00309 0.00000 0.01220 0.01216 -2.98338 D235 -0.89692 0.00241 0.00000 0.01122 0.01122 -0.88571 D236 1.24617 0.00379 0.00000 0.01762 0.01761 1.26378 D237 -0.91986 -0.00023 0.00000 0.00350 0.00352 -0.91634 D238 -2.97709 0.00040 0.00000 0.00447 0.00447 -2.97263 D239 -3.08942 -0.00036 0.00000 -0.00178 -0.00166 -3.09108 D240 0.05376 -0.00129 0.00000 -0.00836 -0.00848 0.04528 D241 3.10375 -0.00007 0.00000 -0.00024 -0.00026 3.10349 D242 -1.09717 0.00057 0.00000 0.00199 0.00204 -1.09513 D243 1.01968 -0.00050 0.00000 -0.00174 -0.00177 1.01791 Item Value Threshold Converged? Maximum Force 0.034588 0.000450 NO RMS Force 0.007454 0.000300 NO Maximum Displacement 1.466316 0.001800 NO RMS Displacement 0.221704 0.001200 NO Predicted change in Energy=-4.506283D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:27:02 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 7.568205 -0.088020 -0.845038 2 6 0 5.397032 0.593136 -0.167467 3 6 0 5.270567 1.514040 -1.392328 4 6 0 6.648260 1.967035 -1.926142 5 6 0 7.755104 1.042393 -1.539244 6 1 0 4.702868 2.416960 -1.075461 7 1 0 6.573146 2.011584 -3.036362 8 1 0 8.759888 1.323027 -1.862985 9 1 0 5.676102 1.159887 0.745064 10 8 0 6.337122 -0.485608 -0.353880 11 8 0 4.139864 -0.040383 -0.010433 12 8 0 4.603460 0.853404 -2.455363 13 1 0 3.724824 0.607850 -2.130237 14 8 0 6.932890 3.306674 -1.541692 15 1 0 7.141444 3.311043 -0.595532 16 6 0 8.715277 -0.986921 -0.518105 17 8 0 8.664002 -2.337503 -0.698867 18 8 0 9.783458 -0.539569 -0.128637 19 6 0 7.495222 -3.003939 -1.197519 20 1 0 7.081788 -2.486919 -2.081551 21 1 0 7.852266 -4.009698 -1.481486 22 1 0 6.724812 -3.081733 -0.413704 23 6 0 2.800356 0.153259 2.000753 24 6 0 1.318010 -0.715267 0.306022 25 6 0 1.807865 -2.085054 0.806440 26 6 0 3.349963 -2.078343 1.015759 27 6 0 3.883168 -0.648384 1.266725 28 1 0 2.516620 -0.400687 2.926679 29 1 0 1.547498 -2.840431 0.039502 30 1 0 3.562646 -2.704483 1.907640 31 1 0 4.806840 -0.667119 1.875869 32 1 0 1.783094 -0.497937 -0.682232 33 8 0 1.625326 0.336546 1.210858 34 8 0 -0.067221 -0.582916 0.051151 35 8 0 1.204233 -2.393619 2.056061 36 1 0 0.567468 -3.104304 1.890322 37 8 0 4.013554 -2.706047 -0.058893 38 1 0 4.208603 -2.026294 -0.725153 39 6 0 3.273478 1.541155 2.389022 40 8 0 2.345121 2.510890 2.489596 41 8 0 4.443024 1.810606 2.631038 42 6 0 -1.924774 0.615089 0.923784 43 6 0 -3.500198 -0.638034 -0.359841 44 6 0 -3.306357 -1.678679 0.770619 45 6 0 -1.830456 -1.883498 1.177741 46 6 0 -0.983322 -0.571909 1.153266 47 1 0 -2.673025 0.640502 1.750988 48 1 0 -3.701572 -2.650087 0.400481 49 1 0 -1.839883 -2.295336 2.208629 50 1 0 -0.442060 -0.434560 2.105683 51 1 0 -3.391995 -1.098286 -1.363794 52 8 0 -2.591231 0.456200 -0.329718 53 8 0 -4.790928 -0.080812 -0.169716 54 8 0 -3.998913 -1.284980 1.939479 55 1 0 -4.947230 -1.283814 1.717395 56 8 0 -1.241527 -2.906348 0.390011 57 1 0 -1.052943 -2.529922 -0.483477 58 6 0 -1.200932 1.942505 0.927720 59 8 0 -1.670194 2.797781 -0.008900 60 8 0 -0.333437 2.276548 1.723902 61 6 0 -1.055789 4.093778 -0.056667 62 1 0 -1.581349 4.611531 -0.876093 63 1 0 -1.195664 4.618663 0.903807 64 1 0 0.021494 3.995182 -0.272777 65 6 0 -6.961717 -0.336422 -1.228485 66 6 0 -7.320608 1.257043 0.559484 67 6 0 -6.334508 2.306583 -0.008175 68 6 0 -5.710741 1.823561 -1.335078 69 6 0 -5.548004 0.294984 -1.323789 70 1 0 -7.385694 -0.434947 -2.250550 71 1 0 -5.526798 2.483255 0.735041 72 1 0 -6.394787 2.101461 -2.165873 73 1 0 -5.042675 -0.033720 -2.254112 74 1 0 -6.822343 0.581705 1.282752 75 8 0 -7.879531 0.491706 -0.529703 76 8 0 -8.410007 1.819150 1.208580 77 1 0 -8.813976 2.450637 0.592157 78 8 0 -7.070961 3.501542 -0.218503 79 1 0 -6.461445 4.139094 -0.619195 80 8 0 -4.502431 2.492894 -1.624175 81 1 0 -3.809315 2.172805 -1.019828 82 6 0 -6.934404 -1.714997 -0.581517 83 8 0 -7.261107 -2.682701 -1.476354 84 8 0 -6.670070 -1.994228 0.581127 85 1 0 1.458691 2.182992 2.231692 86 6 0 -7.333171 -4.021643 -0.970384 87 1 0 -7.646412 -4.627810 -1.836657 88 1 0 -6.345614 -4.344261 -0.597075 89 1 0 -8.073276 -4.081629 -0.154177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1250632 0.0227584 0.0211533 Leave Link 202 at Thu Mar 27 05:27:02 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7731.3787175627 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:27:02 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 732 732 732 732 732 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:27:04 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:27:05 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.004728 0.018641 0.003545 Rot= 0.999997 -0.002030 0.000366 -0.001256 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.83754635736 Leave Link 401 at Thu Mar 27 05:27:10 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.80685378759 DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.80685378759 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-02 BMatP= 7.72D-02 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.36D-03 MaxDP=8.58D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.36D-03 CP: 9.96D-01 E= -2855.92393582739 Delta-E= 0.882917960196 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.62D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.80685378759 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D+00 BMatP= 7.72D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D+00 0.553D-01 Coeff: 0.945D+00 0.553D-01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.44D-04 MaxDP=3.47D-02 DE= 8.83D-01 OVMax= 8.90D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.18D-04 CP: 9.98D-01 1.21D-01 E= -2856.93271967830 Delta-E= -1.008783850910 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93271967830 IErMin= 3 ErrMin= 1.87D-03 ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-02 BMatP= 7.72D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.719D-01 0.930D+00 Coeff: -0.165D-02 0.719D-01 0.930D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=1.13D-02 DE=-1.01D+00 OVMax= 1.21D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.33D-04 CP: 9.97D-01 1.87D-01 9.73D-01 E= -2856.93781559040 Delta-E= -0.005095912102 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93781559040 IErMin= 4 ErrMin= 1.51D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.70D-03 BMatP= 1.13D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-01 0.301D-01 0.523D+00 0.480D+00 Coeff: -0.331D-01 0.301D-01 0.523D+00 0.480D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.07D-05 MaxDP=5.57D-03 DE=-5.10D-03 OVMax= 6.49D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.02D-05 CP: 9.98D-01 1.85D-01 9.98D-01 4.86D-01 E= -2856.94123593474 Delta-E= -0.003420344339 Rises=F Damp=F DIIS: error= 5.66D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94123593474 IErMin= 5 ErrMin= 5.66D-04 ErrMax= 5.66D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.53D-04 BMatP= 4.70D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.748D-02 0.195D+00 0.263D+00 0.549D+00 Coeff: -0.150D-01 0.748D-02 0.195D+00 0.263D+00 0.549D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=3.05D-03 DE=-3.42D-03 OVMax= 4.52D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.58D-05 CP: 9.98D-01 1.83D-01 1.00D+00 5.26D-01 5.87D-01 E= -2856.94145087453 Delta-E= -0.000214939793 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94145087453 IErMin= 6 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.00D-05 BMatP= 3.53D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-02 0.180D-02 0.677D-01 0.116D+00 0.357D+00 0.463D+00 Coeff: -0.584D-02 0.180D-02 0.677D-01 0.116D+00 0.357D+00 0.463D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.70D-06 MaxDP=1.29D-03 DE=-2.15D-04 OVMax= 1.90D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 5.53D-06 CP: 9.98D-01 1.83D-01 1.00D+00 5.38D-01 6.51D-01 CP: 5.36D-01 E= -2856.94150211792 Delta-E= -0.000051243383 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94150211792 IErMin= 7 ErrMin= 5.28D-05 ErrMax= 5.28D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.30D-06 BMatP= 7.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.193D-03 0.159D-01 0.371D-01 0.145D+00 0.270D+00 Coeff-Com: 0.534D+00 Coeff: -0.161D-02 0.193D-03 0.159D-01 0.371D-01 0.145D+00 0.270D+00 Coeff: 0.534D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=2.74D-04 DE=-5.12D-05 OVMax= 4.22D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2856.94155385722 Delta-E= -0.000051739307 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94155385722 IErMin= 1 ErrMin= 6.36D-05 ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.63D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=2.74D-04 DE=-5.17D-05 OVMax= 3.32D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -2856.94155927107 Delta-E= -0.000005413847 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94155927107 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D+00 0.751D+00 Coeff: 0.249D+00 0.751D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=3.30D-04 DE=-5.41D-06 OVMax= 3.86D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.11D-06 CP: 1.00D+00 9.97D-01 E= -2856.94155829097 Delta-E= 0.000000980104 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94155927107 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-06 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02 0.564D+00 0.434D+00 Coeff: 0.180D-02 0.564D+00 0.434D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.28D-04 DE= 9.80D-07 OVMax= 2.46D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.34D-07 CP: 1.00D+00 1.01D+00 4.40D-01 E= -2856.94156069417 Delta-E= -0.000002403200 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94156069417 IErMin= 4 ErrMin= 6.80D-06 ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.93D-08 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-02 0.341D+00 0.278D+00 0.386D+00 Coeff: -0.547D-02 0.341D+00 0.278D+00 0.386D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=2.90D-05 DE=-2.40D-06 OVMax= 3.73D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.01D+00 4.49D-01 4.76D-01 E= -2856.94156076251 Delta-E= -0.000000068341 Rises=F Damp=F DIIS: error= 8.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94156076251 IErMin= 5 ErrMin= 8.81D-07 ErrMax= 8.81D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.23D-09 BMatP= 8.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.152D+00 0.126D+00 0.209D+00 0.516D+00 Coeff: -0.303D-02 0.152D+00 0.126D+00 0.209D+00 0.516D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=4.44D-06 DE=-6.83D-08 OVMax= 6.01D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 1.01D+00 4.50D-01 4.86D-01 7.94D-01 E= -2856.94156076442 Delta-E= -0.000000001914 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94156076442 IErMin= 6 ErrMin= 3.06D-07 ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-03 0.264D-01 0.223D-01 0.466D-01 0.223D+00 0.682D+00 Coeff: -0.659D-03 0.264D-01 0.223D-01 0.466D-01 0.223D+00 0.682D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=1.85D-06 DE=-1.91D-09 OVMax= 5.59D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.01D+00 4.49D-01 4.91D-01 8.37D-01 CP: 8.50D-01 E= -2856.94156076461 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94156076461 IErMin= 7 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.41D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-04-0.346D-02-0.253D-02 0.216D-02 0.766D-01 0.448D+00 Coeff-Com: 0.479D+00 Coeff: -0.263D-04-0.346D-02-0.253D-02 0.216D-02 0.766D-01 0.448D+00 Coeff: 0.479D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.17D-09 MaxDP=9.97D-07 DE=-1.93D-10 OVMax= 2.55D-06 SCF Done: E(RB3LYP) = -2856.94156076 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0088 KE= 2.831964574772D+03 PE=-2.215385438340D+04 EE= 8.733569530299D+03 Leave Link 502 at Thu Mar 27 05:30:28 2014, MaxMem= 1048576000 cpu: 1579.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:30:29 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 05:30:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:31:23 2014, MaxMem= 1048576000 cpu: 429.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.08709682D+00-1.39823382D+00-1.70417271D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009872009 -0.001431727 0.001568343 2 6 -0.004649627 -0.006038746 0.001150651 3 6 -0.005194942 0.002612754 -0.001490204 4 6 -0.003871145 0.004337280 -0.007129191 5 6 0.007235920 0.001133337 -0.002294597 6 1 0.005552995 -0.006036777 -0.001890946 7 1 -0.001666564 -0.001303209 0.011274665 8 1 -0.004085426 -0.003559121 0.002856938 9 1 -0.001474869 -0.005314369 -0.007492600 10 8 0.005733411 0.005953818 -0.003153239 11 8 0.006428782 0.007566063 0.004483716 12 8 0.001820588 -0.001585853 -0.002152732 13 1 -0.000605980 -0.001125265 0.001277459 14 8 0.001542071 0.004839684 -0.000918466 15 1 0.001576740 -0.000406375 0.002163093 16 6 0.032691556 -0.011876542 0.006996299 17 8 -0.009428490 0.011301268 0.001693255 18 8 -0.017519144 0.001966878 -0.006156970 19 6 -0.003275837 -0.004263493 -0.001660966 20 1 0.001986268 -0.003603809 0.004682807 21 1 -0.004372398 0.007481264 0.001197462 22 1 0.002774332 0.000250630 -0.005531899 23 6 -0.003395539 -0.004721805 0.006974583 24 6 -0.007043669 0.010498850 -0.006093807 25 6 -0.003078433 -0.000947440 -0.001758791 26 6 0.004604680 -0.008330736 -0.000851259 27 6 0.003548450 -0.000171413 0.008331351 28 1 0.005179912 0.004107783 -0.005772945 29 1 0.004578973 0.005140050 0.005811193 30 1 -0.005631871 0.007328463 -0.006448259 31 1 -0.007582243 -0.000100436 -0.006026203 32 1 -0.004217981 -0.003547860 0.008468301 33 8 0.010033917 -0.008704361 -0.002937950 34 8 0.000687098 -0.008130326 -0.005263366 35 8 -0.003029245 -0.002757367 0.002723114 36 1 -0.003823608 0.001044580 -0.000557639 37 8 0.003034704 -0.002433463 -0.002836645 38 1 0.001887792 0.003128391 0.001050762 39 6 0.015460898 0.029838439 0.010194315 40 8 0.005065632 -0.013236441 -0.001426920 41 8 -0.013091958 -0.011687981 -0.004031987 42 6 -0.006691091 -0.000450590 0.005131093 43 6 -0.005750860 0.013603116 0.000491139 44 6 -0.004927545 -0.005750717 0.001521019 45 6 -0.000148329 -0.010124424 0.006356007 46 6 0.005205188 0.005373418 0.010213102 47 1 0.007137079 0.000400743 -0.005973337 48 1 0.004777399 0.006745132 0.002421925 49 1 -0.002671855 0.006252921 -0.009604432 50 1 -0.004399936 -0.001846609 -0.009102755 51 1 -0.002819454 0.004322281 0.006970180 52 8 0.006555982 -0.008248949 0.000953563 53 8 0.003678436 -0.009932425 -0.010604686 54 8 0.001816639 -0.000547600 0.002322565 55 1 -0.001914733 0.000653022 -0.001488068 56 8 0.002108246 -0.005311640 -0.000194657 57 1 0.003864501 0.002821419 -0.000286041 58 6 0.009373698 0.025767630 0.000091772 59 8 -0.000677646 -0.014145918 0.005707659 60 8 -0.013516271 -0.009477922 -0.005805709 61 6 0.001090354 0.006643619 -0.001591393 62 1 0.005405998 -0.002152898 0.006687233 63 1 0.001582389 -0.002525580 -0.006415003 64 1 -0.006678076 0.001689376 0.001529762 65 6 -0.005981677 0.003133556 -0.009560563 66 6 -0.010430127 -0.002337576 0.007262126 67 6 0.001021058 0.000715609 0.003991418 68 6 0.001619428 -0.001032748 -0.006700703 69 6 -0.002354183 0.000470773 -0.004995772 70 1 0.005704846 -0.000515931 0.009434897 71 1 -0.004900503 -0.002736882 -0.005163469 72 1 0.003203759 -0.003883321 0.009441821 73 1 -0.002657228 0.001110909 0.007182505 74 1 -0.004315068 0.006324424 -0.006933196 75 8 0.004870470 -0.003052266 -0.000439703 76 8 0.006152526 -0.004004963 0.004282429 77 1 0.002561050 0.003950440 -0.000897075 78 8 -0.000747622 0.001706210 -0.000099352 79 1 0.000689217 0.001271253 -0.001401277 80 8 0.001277176 0.004122824 -0.002062610 81 1 0.002150876 -0.001989588 0.001088523 82 6 0.000869903 -0.025657384 0.007970049 83 8 0.000517224 0.013912869 0.000098052 84 8 -0.002903852 0.010515375 -0.010067967 85 1 -0.003874917 0.000398190 -0.001987913 86 6 -0.000300538 -0.006387511 0.000271882 87 1 0.002494948 0.002735917 0.007775262 88 1 -0.006660825 0.000784127 -0.001828383 89 1 0.005080205 -0.000526333 -0.005012641 ------------------------------------------------------------------- Cartesian Forces: Max 0.032691556 RMS 0.006548117 Leave Link 716 at Thu Mar 27 05:31:23 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019162209 RMS 0.003935832 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 = .39358D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.66D-02 DEPred=-4.51D-02 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1755D+00 Trust test= 8.11D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00306 0.00309 0.00410 0.00509 Eigenvalues --- 0.00523 0.00530 0.00547 0.00672 0.00754 Eigenvalues --- 0.00884 0.00964 0.00968 0.01005 0.01048 Eigenvalues --- 0.01050 0.01260 0.01273 0.01292 0.01301 Eigenvalues --- 0.01311 0.01345 0.01350 0.01352 0.01378 Eigenvalues --- 0.01461 0.01477 0.01483 0.01489 0.01498 Eigenvalues --- 0.01506 0.01513 0.01528 0.01580 0.01588 Eigenvalues --- 0.01602 0.01616 0.01828 0.01875 0.02158 Eigenvalues --- 0.02199 0.02217 0.02316 0.02349 0.02872 Eigenvalues --- 0.03001 0.03096 0.03187 0.03414 0.03455 Eigenvalues --- 0.04034 0.04114 0.04346 0.04428 0.04455 Eigenvalues --- 0.04561 0.04657 0.04710 0.04747 0.04764 Eigenvalues --- 0.04828 0.04846 0.04891 0.04901 0.04999 Eigenvalues --- 0.05067 0.05068 0.05222 0.05304 0.05446 Eigenvalues --- 0.05495 0.05519 0.05870 0.05995 0.06016 Eigenvalues --- 0.06191 0.06326 0.06377 0.06404 0.06431 Eigenvalues --- 0.06621 0.06682 0.06776 0.06892 0.06933 Eigenvalues --- 0.07049 0.07146 0.07159 0.07327 0.07602 Eigenvalues --- 0.08055 0.08248 0.08257 0.08380 0.09537 Eigenvalues --- 0.09571 0.09803 0.09854 0.10090 0.10259 Eigenvalues --- 0.10265 0.10785 0.10787 0.10817 0.10875 Eigenvalues --- 0.11100 0.11246 0.12301 0.12676 0.13457 Eigenvalues --- 0.13614 0.14502 0.15167 0.15740 0.15883 Eigenvalues --- 0.15971 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 0.16001 0.16258 Eigenvalues --- 0.16686 0.16713 0.17227 0.17482 0.17795 Eigenvalues --- 0.17844 0.18293 0.18961 0.19205 0.19353 Eigenvalues --- 0.19477 0.19581 0.19928 0.20010 0.20058 Eigenvalues --- 0.20204 0.20614 0.21371 0.22675 0.23394 Eigenvalues --- 0.24968 0.24987 0.24994 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25881 0.25918 Eigenvalues --- 0.26168 0.26842 0.26937 0.27056 0.27489 Eigenvalues --- 0.27543 0.27653 0.27833 0.28004 0.28236 Eigenvalues --- 0.28249 0.28389 0.28457 0.30266 0.30369 Eigenvalues --- 0.30420 0.30511 0.30557 0.30578 0.30579 Eigenvalues --- 0.30624 0.30658 0.30750 0.30823 0.30859 Eigenvalues --- 0.30900 0.30993 0.31066 0.31077 0.31126 Eigenvalues --- 0.31176 0.31286 0.31551 0.31640 0.31652 Eigenvalues --- 0.31723 0.31772 0.31874 0.31925 0.31929 Eigenvalues --- 0.31935 0.31958 0.32596 0.33428 0.33867 Eigenvalues --- 0.36930 0.37822 0.38933 0.39252 0.40275 Eigenvalues --- 0.40666 0.40765 0.40833 0.41029 0.41145 Eigenvalues --- 0.41300 0.41367 0.41559 0.42105 0.42836 Eigenvalues --- 0.43015 0.43031 0.43153 0.43216 0.43367 Eigenvalues --- 0.43435 0.44046 0.44254 0.44609 0.45801 Eigenvalues --- 0.47264 0.48861 0.51868 0.52395 0.52744 Eigenvalues --- 0.53074 0.53122 0.53426 0.53498 0.53681 Eigenvalues --- 0.53823 0.53986 0.54112 0.54151 0.54240 Eigenvalues --- 0.54535 0.56479 0.87597 0.89657 0.90149 Eigenvalues --- 0.90408 RFO step: Lambda=-4.67819795D-02 EMin= 2.91659522D-03 Quartic linear search produced a step of 0.48574. Iteration 1 RMS(Cart)= 0.32717499 RMS(Int)= 0.01500743 Iteration 2 RMS(Cart)= 0.11283281 RMS(Int)= 0.00146927 Iteration 3 RMS(Cart)= 0.00444358 RMS(Int)= 0.00030274 Iteration 4 RMS(Cart)= 0.00000736 RMS(Int)= 0.00030274 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030274 ITry= 1 IFail=0 DXMaxC= 1.88D+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 2.53159 -0.00077 -0.00362 -0.00281 -0.00649 2.52510 R2 2.61499 -0.00821 -0.00002 -0.02251 -0.02250 2.59249 R3 2.82239 0.00171 0.00731 0.00745 0.01476 2.83715 R4 2.90572 -0.00104 -0.00243 -0.00580 -0.00813 2.89759 R5 2.09734 -0.00925 -0.01543 -0.03864 -0.05407 2.04327 R6 2.72685 -0.00569 0.00576 -0.01677 -0.01096 2.71589 R7 2.67680 -0.00697 0.00281 -0.01959 -0.01677 2.66003 R8 2.92035 0.00099 0.00152 0.00591 0.00740 2.92775 R9 2.10257 -0.00827 -0.01363 -0.03461 -0.04824 2.05433 R10 2.68016 0.00135 0.00259 0.00450 0.00709 2.68725 R11 2.82181 0.00399 0.00343 0.01635 0.01968 2.84149 R12 2.10449 -0.01118 -0.01817 -0.04738 -0.06554 2.03895 R13 2.68810 0.00513 0.00711 0.01647 0.02358 2.71168 R14 2.06418 -0.00552 -0.00896 -0.02172 -0.03068 2.03350 R15 2.71667 0.00109 0.00419 0.00424 0.00843 2.72510 R16 1.83021 0.00126 0.00187 0.00347 0.00535 1.83556 R17 1.83092 0.00245 0.00284 0.00650 0.00934 1.84027 R18 2.57681 -0.01064 0.00036 -0.02596 -0.02560 2.55121 R19 2.30889 -0.01656 -0.00875 -0.02695 -0.03571 2.27318 R20 2.71150 0.00287 0.00827 0.01041 0.01868 2.73018 R21 2.08706 -0.00618 -0.01101 -0.02533 -0.03634 2.05072 R22 2.08699 -0.00853 -0.01357 -0.03493 -0.04850 2.03849 R23 2.08209 -0.00589 -0.01547 -0.02506 -0.04054 2.04155 R24 2.89930 -0.00201 -0.00151 -0.00820 -0.00986 2.88945 R25 2.10830 -0.00815 -0.01331 -0.03429 -0.04759 2.06070 R26 2.69789 0.00352 -0.00001 0.01461 0.01480 2.71269 R27 2.86644 0.00668 0.00026 0.02638 0.02664 2.89308 R28 2.90717 -0.00251 -0.00037 -0.01357 -0.01405 2.89312 R29 2.10446 -0.00997 -0.01699 -0.04225 -0.05924 2.04522 R30 2.68546 0.00074 0.00001 0.00465 0.00487 2.69033 R31 2.67337 -0.00017 0.00533 0.00068 0.00601 2.67938 R32 2.94089 0.00279 0.00990 0.00915 0.01899 2.95989 R33 2.09289 -0.00861 -0.01604 -0.03609 -0.05213 2.04076 R34 2.68656 0.00519 0.00401 0.01609 0.02010 2.70666 R35 2.92271 0.00015 0.00605 -0.00006 0.00592 2.92864 R36 2.09814 -0.01039 -0.01727 -0.04366 -0.06092 2.03721 R37 2.66528 0.00337 0.00193 0.01002 0.01195 2.67723 R38 2.09118 -0.00964 -0.01608 -0.04006 -0.05614 2.03504 R39 2.70833 0.00273 0.00395 0.00912 0.01308 2.72140 R40 1.83022 0.00184 0.00137 0.00472 0.00609 1.83631 R41 1.83606 0.00185 0.00173 0.00486 0.00659 1.84266 R42 2.54401 -0.01032 -0.00372 -0.02509 -0.02881 2.51520 R43 2.31367 -0.01587 -0.00905 -0.02632 -0.03537 2.27830 R44 1.85134 0.00390 0.00472 0.01067 0.01540 1.86674 R45 2.89563 0.00386 -0.00523 0.01527 0.00995 2.90558 R46 2.10837 -0.00921 -0.01498 -0.03890 -0.05388 2.05449 R47 2.69952 -0.00070 0.00066 -0.00106 -0.00040 2.69912 R48 2.85717 0.00346 0.00447 0.01399 0.01846 2.87564 R49 2.92661 0.00125 0.00361 0.00342 0.00722 2.93383 R50 2.09705 -0.00837 -0.01395 -0.03485 -0.04880 2.04825 R51 2.68878 0.00068 0.00675 0.00206 0.00904 2.69782 R52 2.68090 -0.00595 0.00068 -0.01734 -0.01667 2.66423 R53 2.91899 0.00023 0.00278 0.00252 0.00523 2.92422 R54 2.10162 -0.00840 -0.01397 -0.03514 -0.04911 2.05251 R55 2.67305 0.00077 0.00042 0.00233 0.00275 2.67581 R56 2.95094 0.00193 0.01402 0.01210 0.02588 2.97682 R57 2.09788 -0.01121 -0.01833 -0.04718 -0.06551 2.03237 R58 2.68153 0.00454 0.00508 0.01426 0.01934 2.70087 R59 2.08635 -0.01024 -0.01801 -0.04263 -0.06065 2.02571 R60 2.70321 -0.00170 0.00250 -0.00463 -0.00213 2.70108 R61 1.84055 0.00220 0.00236 0.00591 0.00827 1.84882 R62 1.83239 0.00210 0.00171 0.00544 0.00715 1.83954 R63 2.55565 -0.01097 -0.00726 -0.02839 -0.03565 2.52000 R64 2.31292 -0.01594 -0.00803 -0.02596 -0.03399 2.27893 R65 2.71186 0.00389 0.00314 0.01261 0.01574 2.72760 R66 2.08362 -0.00856 -0.01430 -0.03505 -0.04935 2.03427 R67 2.08520 -0.00699 -0.01185 -0.02854 -0.04038 2.04481 R68 2.08467 -0.00697 -0.01188 -0.02846 -0.04034 2.04433 R69 2.93142 0.00142 0.00571 0.00747 0.01314 2.94456 R70 2.09928 -0.01081 -0.01728 -0.04539 -0.06268 2.03660 R71 2.68346 0.00221 0.00512 0.00867 0.01382 2.69728 R72 2.87821 0.00384 0.00432 0.01588 0.02020 2.89841 R73 2.92521 0.00150 0.00264 0.00738 0.01008 2.93529 R74 2.09365 -0.01032 -0.01714 -0.04312 -0.06026 2.03339 R75 2.72832 0.00272 0.00663 0.00948 0.01613 2.74445 R76 2.62126 -0.00528 -0.00242 -0.01472 -0.01714 2.60412 R77 2.91721 0.00052 0.00324 0.00229 0.00553 2.92274 R78 2.10089 -0.00745 -0.01200 -0.03092 -0.04292 2.05797 R79 2.68217 0.00276 0.00288 0.00869 0.01157 2.69373 R80 2.90499 -0.00291 -0.00192 -0.01453 -0.01651 2.88848 R81 2.10038 -0.01000 -0.01621 -0.04195 -0.05816 2.04222 R82 2.66686 0.00415 0.00479 0.01279 0.01758 2.68444 R83 2.09487 -0.00757 -0.01289 -0.03137 -0.04426 2.05061 R84 1.83405 0.00208 0.00111 0.00525 0.00636 1.84041 R85 1.83073 0.00185 0.00232 0.00497 0.00729 1.83802 R86 1.84004 0.00286 0.00228 0.00747 0.00975 1.84979 R87 2.56608 -0.00864 -0.00628 -0.02281 -0.02909 2.53699 R88 2.31411 -0.01258 -0.00681 -0.02058 -0.02738 2.28673 R89 2.70829 0.00357 0.00329 0.01158 0.01488 2.72317 R90 2.08384 -0.00832 -0.01386 -0.03407 -0.04793 2.03591 R91 2.08617 -0.00681 -0.01145 -0.02778 -0.03923 2.04694 R92 2.08517 -0.00708 -0.01199 -0.02893 -0.04092 2.04425 A1 2.15374 0.00182 -0.00360 0.00649 0.00283 2.15657 A2 2.11079 0.00427 -0.01275 0.01988 0.00708 2.11788 A3 2.01822 -0.00607 0.01619 -0.02575 -0.00960 2.00862 A4 1.94959 -0.00048 -0.00361 -0.00171 -0.00568 1.94391 A5 1.98057 -0.00107 -0.00563 -0.00853 -0.01455 1.96602 A6 1.85789 0.00426 -0.00506 0.03013 0.02476 1.88265 A7 1.90091 -0.00028 -0.00381 -0.00557 -0.00948 1.89143 A8 1.93949 -0.00265 -0.01399 -0.01762 -0.03151 1.90798 A9 1.83194 0.00024 0.03435 0.00359 0.03792 1.86986 A10 1.95778 0.00041 0.00256 -0.00050 0.00203 1.95981 A11 1.87667 -0.00069 -0.00213 -0.00581 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0.00005 -0.00362 -0.00231 -0.00599 2.64409 D68 -0.51087 -0.00011 -0.00253 -0.00839 -0.01083 -0.52170 D69 -1.53686 -0.00163 -0.00192 -0.02453 -0.02645 -1.56332 D70 1.58537 -0.00179 -0.00082 -0.03062 -0.03129 1.55408 D71 0.49433 -0.00025 -0.00335 -0.01004 -0.01355 0.48078 D72 -2.66662 -0.00041 -0.00225 -0.01613 -0.01839 -2.68501 D73 1.08456 -0.00111 -0.00413 0.00327 -0.00114 1.08342 D74 -1.00137 0.00164 0.00131 0.02448 0.02552 -0.97585 D75 -3.12142 0.00382 0.00505 0.04691 0.05145 -3.06997 D76 -1.03705 0.00170 0.00620 0.01939 0.02529 -1.01176 D77 -3.12298 0.00446 0.01164 0.04060 0.05195 -3.07103 D78 1.04015 0.00663 0.01538 0.06303 0.07789 1.11804 D79 3.12429 -0.00656 -0.00705 -0.04776 -0.05446 3.06983 D80 1.03836 -0.00380 -0.00161 -0.02656 -0.02780 1.01056 D81 -1.08169 -0.00163 0.00213 -0.00412 -0.00186 -1.08356 D82 0.51670 0.00012 -0.00828 -0.01538 -0.02363 0.49307 D83 -1.60441 0.00165 0.00780 0.00743 0.01593 -1.58849 D84 2.75449 -0.00843 0.00905 -0.05276 -0.04460 2.70989 D85 1.22832 0.00300 0.01066 0.04789 0.05725 1.28557 D86 -2.95966 -0.00208 0.00576 -0.00571 -0.00052 -2.96019 D87 -0.96158 0.00396 0.00998 0.04074 0.05258 -0.90900 D88 0.42701 0.00131 0.00770 0.01451 0.02194 0.44895 D89 2.50755 0.00060 0.00313 -0.00096 0.00235 2.50990 D90 -1.76672 0.00307 0.00812 0.02227 0.02994 -1.73678 D91 2.49905 -0.00014 0.00261 0.00258 0.00499 2.50404 D92 -1.70360 -0.00085 -0.00195 -0.01288 -0.01459 -1.71819 D93 0.30532 0.00162 0.00304 0.01034 0.01300 0.31831 D94 -1.67585 0.00064 0.00217 0.00381 0.00541 -1.67044 D95 0.40469 -0.00006 -0.00239 -0.01165 -0.01417 0.39051 D96 2.41360 0.00241 0.00260 0.01157 0.01341 2.42701 D97 1.89834 -0.00367 -0.00891 -0.05895 -0.06758 1.83075 D98 -2.27430 -0.00107 -0.00203 -0.03004 -0.03226 -2.30656 D99 -0.18743 -0.00146 -0.00395 -0.03654 -0.04057 -0.22800 D100 -1.50966 -0.00190 -0.00670 -0.02448 -0.03116 -1.54082 D101 0.55546 0.00015 -0.00536 -0.01398 -0.01960 0.53586 D102 2.65930 -0.00028 -0.00729 -0.00239 -0.00968 2.64962 D103 2.71157 0.00066 0.00309 0.01087 0.01403 2.72560 D104 -1.50650 0.00271 0.00443 0.02136 0.02559 -1.48090 D105 0.59734 0.00228 0.00250 0.03296 0.03552 0.63285 D106 0.67747 0.00087 0.00183 0.00385 0.00548 0.68295 D107 2.74259 0.00291 0.00317 0.01435 0.01704 2.75963 D108 -1.43676 0.00248 0.00124 0.02594 0.02696 -1.40980 D109 1.56984 0.00210 0.00863 0.03608 0.04396 1.61380 D110 -0.62061 0.00087 0.00233 0.02559 0.02814 -0.59248 D111 -2.68867 0.00172 0.00426 0.02775 0.03254 -2.65613 D112 2.30807 0.00866 -0.02722 0.22066 0.19365 2.50173 D113 -1.91783 0.00870 -0.02648 0.21007 0.18350 -1.73433 D114 0.23343 0.00528 -0.01195 0.16584 0.15377 0.38719 D115 -0.06470 -0.00131 -0.00155 -0.02427 -0.02603 -0.09073 D116 3.09538 -0.00094 -0.00215 -0.01740 -0.01933 3.07605 D117 3.11550 -0.00257 0.01336 -0.04181 -0.02854 3.08695 D118 1.03544 0.00118 -0.00042 -0.00504 -0.00531 1.03013 D119 -1.08129 0.00125 -0.00066 0.00264 0.00214 -1.07915 D120 1.02250 -0.00149 0.01477 -0.02979 -0.01513 1.00737 D121 -1.05757 0.00226 0.00099 0.00699 0.00811 -1.04946 D122 3.10889 0.00233 0.00075 0.01467 0.01555 3.12445 D123 -1.09335 -0.00375 0.00726 -0.05559 -0.04834 -1.14169 D124 3.10977 0.00000 -0.00652 -0.01882 -0.02511 3.08467 D125 0.99305 0.00007 -0.00677 -0.01114 -0.01766 0.97539 D126 1.17430 0.00012 0.00917 0.01790 0.02746 1.20176 D127 -0.90462 0.00191 0.00987 0.03118 0.04117 -0.86345 D128 -2.95317 0.00633 0.00804 0.06751 0.07564 -2.87753 D129 2.45419 -0.00031 0.00378 -0.00459 -0.00072 2.45348 D130 -0.75839 -0.00161 0.00371 -0.03892 -0.03439 -0.79278 D131 -1.74272 0.00054 -0.00072 -0.00068 -0.00186 -1.74459 D132 1.32788 -0.00076 -0.00080 -0.03501 -0.03554 1.29234 D133 0.33317 -0.00086 0.00175 -0.01609 -0.01507 0.31810 D134 -2.87941 -0.00216 0.00167 -0.05043 -0.04875 -2.92815 D135 1.50272 -0.00101 -0.00378 -0.01046 -0.01423 1.48849 D136 -0.58453 0.00113 0.00332 0.00989 0.01332 -0.57121 D137 -2.68466 0.00063 0.00387 0.00174 0.00571 -2.67896 D138 -0.60563 0.00064 0.00291 0.00816 0.01061 -0.59502 D139 -2.69288 0.00279 0.01000 0.02851 0.03816 -2.65472 D140 1.49017 0.00228 0.01055 0.02036 0.03055 1.52072 D141 -2.64642 -0.00503 -0.02320 -0.04966 -0.07286 -2.71928 D142 1.54951 -0.00288 -0.01611 -0.02932 -0.04531 1.50420 D143 -0.55062 -0.00339 -0.01556 -0.03747 -0.05292 -0.60355 D144 -0.29849 -0.00235 -0.00822 -0.02575 -0.03412 -0.33260 D145 -2.46026 -0.00073 0.00195 -0.00626 -0.00416 -2.46442 D146 1.74447 0.00086 0.00330 0.01150 0.01448 1.75895 D147 -2.54512 0.00288 0.02262 0.03967 0.06294 -2.48218 D148 -0.41338 0.00087 0.00730 0.01738 0.02553 -0.38785 D149 1.59620 0.00194 0.01833 0.02346 0.04030 1.63649 D150 0.64598 0.00011 0.00434 0.00652 0.01086 0.65684 D151 2.75008 0.00036 0.00097 -0.00143 -0.00020 2.74988 D152 -1.56194 0.00206 -0.00089 0.01165 0.01059 -1.55135 D153 2.72609 -0.00106 0.00061 -0.00474 -0.00414 2.72195 D154 -1.45300 -0.00082 -0.00276 -0.01270 -0.01519 -1.46820 D155 0.51816 0.00088 -0.00463 0.00038 -0.00441 0.51375 D156 -1.48996 -0.00080 0.00070 -0.00134 -0.00078 -1.49074 D157 0.61413 -0.00055 -0.00268 -0.00930 -0.01184 0.60230 D158 2.58530 0.00114 -0.00454 0.00378 -0.00105 2.58425 D159 1.11808 -0.00071 -0.00433 -0.01107 -0.01546 1.10262 D160 -2.99808 0.00009 0.00196 -0.00457 -0.00257 -3.00065 D161 -0.95374 -0.00100 -0.00279 -0.01565 -0.01842 -0.97215 D162 -1.88796 -0.00167 0.00280 -0.00642 -0.00338 -1.89135 D163 0.14596 -0.00008 -0.00360 -0.00447 -0.00784 0.13812 D164 2.24765 0.00062 -0.00811 0.01824 0.01012 2.25777 D165 2.31788 0.00036 0.01254 0.01855 0.03127 2.34914 D166 -1.93138 0.00195 0.00614 0.02050 0.02681 -1.90457 D167 0.17031 0.00265 0.00163 0.04321 0.04477 0.21508 D168 0.30541 0.00142 0.00867 0.02337 0.03208 0.33749 D169 2.33933 0.00301 0.00227 0.02532 0.02763 2.36696 D170 -1.84216 0.00371 -0.00224 0.04802 0.04558 -1.79658 D171 1.33717 0.00298 0.01159 0.05310 0.06435 1.40152 D172 -0.88962 0.00198 0.00938 0.04158 0.05106 -0.83856 D173 -2.95215 0.00238 0.00420 0.04548 0.04992 -2.90223 D174 2.25019 0.00418 0.01415 0.08494 0.09906 2.34925 D175 -1.98112 0.00551 0.01627 0.09775 0.11380 -1.86732 D176 0.12741 0.00320 0.01196 0.07274 0.08494 0.21235 D177 3.12054 -0.00148 -0.00296 -0.02646 -0.03047 3.09007 D178 0.04680 0.00047 -0.00141 0.00984 0.00949 0.05628 D179 3.14003 -0.00004 0.00002 -0.00052 -0.00052 3.13951 D180 -1.05754 0.00043 0.00121 0.00364 0.00499 -1.05255 D181 1.05728 -0.00040 -0.00072 -0.00373 -0.00457 1.05271 D182 -2.71775 0.00010 0.00445 0.01069 0.01522 -2.70253 D183 1.50394 0.00097 0.00124 0.01495 0.01624 1.52019 D184 -0.58746 0.00046 0.00362 0.00979 0.01351 -0.57396 D185 1.54085 0.00012 0.00344 0.00728 0.01070 1.55155 D186 -0.52064 0.00099 0.00023 0.01154 0.01172 -0.50892 D187 -2.61205 0.00048 0.00262 0.00639 0.00898 -2.60306 D188 -0.61829 -0.00068 -0.00063 -0.00087 -0.00148 -0.61977 D189 -2.67978 0.00019 -0.00384 0.00339 -0.00046 -2.68024 D190 1.51200 -0.00032 -0.00146 -0.00177 -0.00319 1.50880 D191 -0.60444 -0.00157 -0.00176 -0.00788 -0.00944 -0.61388 D192 -2.67234 -0.00005 0.00176 0.00132 0.00326 -2.66908 D193 1.58286 0.00050 0.00710 0.00484 0.01203 1.59489 D194 -1.96601 0.00027 0.00188 0.00730 0.00937 -1.95664 D195 1.18127 0.00076 0.00552 0.01570 0.02113 1.20239 D196 0.13958 -0.00059 -0.00141 -0.00560 -0.00686 0.13271 D197 -2.99633 -0.00010 0.00222 0.00281 0.00489 -2.99144 D198 2.12755 0.00054 0.00037 0.00351 0.00396 2.13151 D199 -1.00836 0.00104 0.00400 0.01191 0.01572 -0.99264 D200 1.63614 -0.00111 -0.00356 -0.01430 -0.01790 1.61825 D201 -0.46754 0.00004 0.00005 -0.00174 -0.00175 -0.46929 D202 -2.54455 -0.00080 -0.00154 -0.01013 -0.01165 -2.55620 D203 -0.49114 0.00168 0.00619 0.01348 0.01956 -0.47158 D204 -2.59482 0.00283 0.00980 0.02604 0.03571 -2.55911 D205 1.61136 0.00199 0.00822 0.01765 0.02581 1.63716 D206 -2.53474 -0.00413 -0.01649 -0.04314 -0.05950 -2.59424 D207 1.64476 -0.00298 -0.01288 -0.03058 -0.04334 1.60141 D208 -0.43225 -0.00382 -0.01446 -0.03897 -0.05325 -0.48550 D209 1.16244 -0.00111 -0.00468 -0.01367 -0.01809 1.14435 D210 -0.97943 0.00008 0.00197 0.00413 0.00597 -0.97346 D211 -2.98960 -0.00234 -0.00408 -0.00695 -0.01080 -3.00040 D212 0.92872 -0.00186 -0.00387 -0.03111 -0.03546 0.89326 D213 3.08312 -0.00350 -0.01226 -0.05274 -0.06478 3.01835 D214 -1.15465 -0.00174 -0.00574 -0.04800 -0.05349 -1.20815 D215 -0.57337 -0.00007 -0.00071 0.00170 0.00096 -0.57241 D216 1.50049 -0.00065 -0.00412 -0.01146 -0.01556 1.48493 D217 -2.77410 -0.00003 -0.00510 -0.00307 -0.00827 -2.78237 D218 1.52696 -0.00051 -0.00121 -0.00490 -0.00619 1.52076 D219 -2.68237 -0.00108 -0.00462 -0.01807 -0.02272 -2.70508 D220 -0.67377 -0.00046 -0.00560 -0.00967 -0.01543 -0.68920 D221 -2.64369 -0.00100 -0.00344 -0.00978 -0.01317 -2.65686 D222 -0.56983 -0.00158 -0.00685 -0.02294 -0.02969 -0.59952 D223 1.43877 -0.00096 -0.00783 -0.01455 -0.02241 1.41636 D224 -3.08806 -0.00013 -0.00056 0.00323 0.00275 -3.08530 D225 -0.97556 0.00160 0.00592 0.01818 0.02410 -0.95146 D226 1.12969 -0.00027 -0.00073 0.00122 0.00041 1.13009 D227 -0.95884 -0.00279 -0.00748 -0.03256 -0.03999 -0.99883 D228 1.10445 -0.00063 -0.00165 -0.01346 -0.01522 1.08923 D229 -3.08106 -0.00003 -0.00211 -0.00160 -0.00377 -3.08483 D230 -3.03033 -0.00072 0.00038 -0.00699 -0.00651 -3.03685 D231 -0.96704 0.00144 0.00622 0.01212 0.01826 -0.94879 D232 1.13063 0.00204 0.00576 0.02397 0.02971 1.16034 D233 1.23651 -0.00172 0.00007 -0.02222 -0.02210 1.21442 D234 -2.98338 0.00044 0.00591 -0.00312 0.00267 -2.98071 D235 -0.88571 0.00104 0.00545 0.00874 0.01412 -0.87159 D236 1.26378 0.00159 0.00856 0.01937 0.02785 1.29163 D237 -0.91634 0.00048 0.00171 0.01062 0.01236 -0.90398 D238 -2.97263 0.00007 0.00217 0.00527 0.00748 -2.96515 D239 -3.09108 -0.00039 -0.00080 -0.00713 -0.00750 -3.09858 D240 0.04528 -0.00091 -0.00412 -0.01518 -0.01973 0.02555 D241 3.10349 -0.00003 -0.00013 0.00004 -0.00015 3.10334 D242 -1.09513 0.00042 0.00099 0.00397 0.00512 -1.09001 D243 1.01791 -0.00034 -0.00086 -0.00275 -0.00370 1.01421 Item Value Threshold Converged? Maximum Force 0.019162 0.000450 NO RMS Force 0.003936 0.000300 NO Maximum Displacement 1.882880 0.001800 NO RMS Displacement 0.426556 0.001200 NO Predicted change in Energy=-3.531683D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:31:23 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 7.664491 -0.457595 -0.943170 2 6 0 5.646902 0.454561 -0.079466 3 6 0 5.691371 1.583215 -1.116431 4 6 0 7.135559 1.898143 -1.580609 5 6 0 8.062159 0.724484 -1.422806 6 1 0 5.309991 2.477831 -0.630618 7 1 0 7.048790 2.155015 -2.624953 8 1 0 9.089305 0.844225 -1.720441 9 1 0 6.026860 0.783668 0.877836 10 8 0 6.393352 -0.703164 -0.489329 11 8 0 4.305418 0.053334 0.064937 12 8 0 4.923606 1.234052 -2.261330 13 1 0 4.017372 1.071995 -1.951542 14 8 0 7.684783 3.070701 -0.962088 15 1 0 7.914376 2.847137 -0.042498 16 6 0 8.610596 -1.619278 -0.845963 17 8 0 8.160234 -2.831981 -1.232151 18 8 0 9.731601 -1.442216 -0.447216 19 6 0 6.835516 -3.044578 -1.768092 20 1 0 6.593699 -2.312654 -2.531934 21 1 0 6.855889 -4.023478 -2.220837 22 1 0 6.073995 -3.018077 -1.002243 23 6 0 3.023907 0.120500 2.130530 24 6 0 1.349925 -0.303066 0.381239 25 6 0 1.692036 -1.768783 0.661432 26 6 0 3.237181 -1.986928 0.796529 27 6 0 3.968229 -0.697512 1.249027 28 1 0 2.712747 -0.512501 2.962172 29 1 0 1.349655 -2.347493 -0.183614 30 1 0 3.343789 -2.738502 1.562008 31 1 0 4.867192 -0.931074 1.794023 32 1 0 1.798627 -0.026055 -0.563891 33 8 0 1.854218 0.539853 1.411771 34 8 0 -0.033907 -0.086257 0.161348 35 8 0 1.028233 -2.184541 1.860598 36 1 0 0.280913 -2.743014 1.588772 37 8 0 3.846869 -2.497237 -0.376070 38 1 0 4.147644 -1.719462 -0.881444 39 6 0 3.688988 1.369669 2.714537 40 8 0 2.852435 2.375990 2.957493 41 8 0 4.871918 1.392207 2.946257 42 6 0 -2.027209 0.949620 0.985945 43 6 0 -3.446064 -0.501247 -0.307810 44 6 0 -3.160223 -1.492252 0.852584 45 6 0 -1.675655 -1.534163 1.287144 46 6 0 -0.965368 -0.128403 1.258849 47 1 0 -2.776556 0.903074 1.772264 48 1 0 -3.412445 -2.487587 0.498473 49 1 0 -1.695365 -1.912005 2.293876 50 1 0 -0.470482 0.049986 2.192851 51 1 0 -3.261364 -0.967236 -1.268825 52 8 0 -2.633038 0.671858 -0.277343 53 8 0 -4.808296 -0.149646 -0.216271 54 8 0 -3.928467 -1.162446 1.995394 55 1 0 -4.864168 -1.269981 1.730685 56 8 0 -0.913434 -2.490843 0.547879 57 1 0 -0.691768 -2.073683 -0.303257 58 6 0 -1.510780 2.380909 1.004595 59 8 0 -2.069431 3.123908 0.048481 60 8 0 -0.774075 2.795460 1.864677 61 6 0 -1.683805 4.514784 0.037581 62 1 0 -2.215913 4.961542 -0.784673 63 1 0 -1.953566 4.994829 0.969063 64 1 0 -0.616098 4.611321 -0.107356 65 6 0 -6.970106 -0.688452 -1.246289 66 6 0 -7.492703 1.091407 0.357421 67 6 0 -6.540803 2.115007 -0.319954 68 6 0 -5.846687 1.526764 -1.570668 69 6 0 -5.595162 0.029227 -1.396056 70 1 0 -7.337467 -0.924331 -2.231629 71 1 0 -5.769670 2.401225 0.393787 72 1 0 -6.528036 1.665730 -2.397924 73 1 0 -5.057249 -0.347921 -2.259730 74 1 0 -6.990838 0.540152 1.133355 75 8 0 -7.954542 0.161052 -0.657627 76 8 0 -8.565226 1.712273 0.960097 77 1 0 -8.943119 2.296220 0.278413 78 8 0 -7.323482 3.247910 -0.688581 79 1 0 -6.734557 3.863368 -1.158054 80 8 0 -4.665792 2.233422 -1.922896 81 1 0 -3.956218 2.010937 -1.286356 82 6 0 -6.888261 -1.999788 -0.454988 83 8 0 -7.133592 -3.038875 -1.268909 84 8 0 -6.656514 -2.082563 0.729809 85 1 0 1.933988 2.189688 2.645133 86 6 0 -7.141742 -4.332785 -0.634621 87 1 0 -7.388647 -5.043137 -1.406068 88 1 0 -6.172643 -4.564881 -0.210016 89 1 0 -7.879766 -4.363700 0.155689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1198489 0.0221038 0.0206060 Leave Link 202 at Thu Mar 27 05:31:23 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 7670.6371832650 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:31:23 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= 1.09D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 700 700 702 702 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:31:26 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:31:26 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.027156 -0.035035 0.007103 Rot= 0.999995 0.001102 0.000472 0.002862 Ang= 0.36 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85472041043 Leave Link 401 at Thu Mar 27 05:31:31 2014, MaxMem= 1048576000 cpu: 42.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.35579559373 DIIS: error= 1.56D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.35579559373 IErMin= 1 ErrMin= 1.56D-02 ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.69D-03 MaxDP=8.62D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.68D-03 CP: 9.91D-01 E= -2855.92064218073 Delta-E= 0.435153412995 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.85D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.35579559373 IErMin= 1 ErrMin= 1.56D-02 ErrMax= 1.85D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D+00 BMatP= 3.23D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D+00 0.187D+00 Coeff: 0.813D+00 0.187D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.18D-03 MaxDP=5.17D-02 DE= 4.35D-01 OVMax= 1.04D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.03D-03 CP: 9.94D-01 3.32D-01 E= -2856.82943832580 Delta-E= -0.908796145070 Rises=F Damp=F DIIS: error= 6.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.82943832580 IErMin= 3 ErrMin= 6.38D-03 ErrMax= 6.38D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-01 BMatP= 3.23D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-01 0.217D+00 0.735D+00 Coeff: 0.476D-01 0.217D+00 0.735D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=4.95D-04 MaxDP=5.01D-02 DE=-9.09D-01 OVMax= 5.58D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.51D-04 CP: 9.91D-01 4.80D-01 7.66D-01 E= -2856.90430621316 Delta-E= -0.074867887357 Rises=F Damp=F DIIS: error= 4.63D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.90430621316 IErMin= 4 ErrMin= 4.63D-03 ErrMax= 4.63D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-02 BMatP= 1.38D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.971D-01 0.438D+00 0.484D+00 Coeff: -0.192D-01 0.971D-01 0.438D+00 0.484D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=2.78D-02 DE=-7.49D-02 OVMax= 3.88D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.07D-04 CP: 9.92D-01 4.79D-01 8.21D-01 4.62D-01 E= -2856.92909348298 Delta-E= -0.024787269822 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.92909348298 IErMin= 5 ErrMin= 1.82D-03 ErrMax= 1.82D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.43D-03 BMatP= 3.37D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.286D-01 0.171D+00 0.289D+00 0.525D+00 Coeff: -0.131D-01 0.286D-01 0.171D+00 0.289D+00 0.525D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=6.99D-05 MaxDP=7.79D-03 DE=-2.48D-02 OVMax= 1.52D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 4.11D-05 CP: 9.92D-01 4.79D-01 8.22D-01 5.20D-01 5.07D-01 E= -2856.93132344975 Delta-E= -0.002229966765 Rises=F Damp=F DIIS: error= 6.29D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93132344975 IErMin= 6 ErrMin= 6.29D-04 ErrMax= 6.29D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.58D-04 BMatP= 3.43D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-02 0.512D-02 0.469D-01 0.112D+00 0.319D+00 0.522D+00 Coeff: -0.416D-02 0.512D-02 0.469D-01 0.112D+00 0.319D+00 0.522D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=2.28D-03 DE=-2.23D-03 OVMax= 4.02D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 9.92D-01 4.78D-01 8.24D-01 5.33D-01 5.92D-01 CP: 5.33D-01 E= -2856.93167078067 Delta-E= -0.000347330923 Rises=F Damp=F DIIS: error= 9.90D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93167078067 IErMin= 7 ErrMin= 9.90D-05 ErrMax= 9.90D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-05 BMatP= 4.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.486D-03 0.103D-01 0.354D-01 0.123D+00 0.269D+00 Coeff-Com: 0.563D+00 Coeff: -0.113D-02 0.486D-03 0.103D-01 0.354D-01 0.123D+00 0.269D+00 Coeff: 0.563D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=6.73D-04 DE=-3.47D-04 OVMax= 8.54D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2856.93189615276 Delta-E= -0.000225372089 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93189615276 IErMin= 1 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D+00 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= 0.211 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=6.73D-04 DE=-2.25D-04 OVMax= 1.13D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 E= -2856.93189379729 Delta-E= 0.000002355462 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.93189615276 IErMin= 1 ErrMin= 7.19D-05 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-05 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D+00 0.441D+00 Coeff: 0.559D+00 0.441D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=8.88D-04 DE= 2.36D-06 OVMax= 1.07D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.02D-06 CP: 1.00D+00 9.44D-01 E= -2856.93190336878 Delta-E= -0.000009571484 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93190336878 IErMin= 3 ErrMin= 5.97D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-01 0.281D+00 0.682D+00 Coeff: 0.364D-01 0.281D+00 0.682D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=3.25D-04 DE=-9.57D-06 OVMax= 3.71D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 9.65D-01 7.35D-01 E= -2856.93190494410 Delta-E= -0.000001575319 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93190494410 IErMin= 4 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-07 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.157D+00 0.430D+00 0.417D+00 Coeff: -0.296D-02 0.157D+00 0.430D+00 0.417D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=5.55D-05 DE=-1.58D-06 OVMax= 5.46D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 9.67D-01 7.43D-01 4.65D-01 E= -2856.93190514666 Delta-E= -0.000000202559 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93190514666 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.06D-09 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.754D-01 0.210D+00 0.232D+00 0.485D+00 Coeff: -0.322D-02 0.754D-01 0.210D+00 0.232D+00 0.485D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=6.48D-06 DE=-2.03D-07 OVMax= 1.54D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.91D-08 CP: 1.00D+00 9.68D-01 7.42D-01 4.66D-01 6.25D-01 E= -2856.93190515187 Delta-E= -0.000000005211 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93190515187 IErMin= 6 ErrMin= 5.67D-07 ErrMax= 5.67D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-10 BMatP= 7.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.308D-01 0.861D-01 0.986D-01 0.255D+00 0.531D+00 Coeff: -0.151D-02 0.308D-01 0.861D-01 0.986D-01 0.255D+00 0.531D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=3.23D-06 DE=-5.21D-09 OVMax= 7.67D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.51D-08 CP: 1.00D+00 9.68D-01 7.42D-01 4.68D-01 6.63D-01 CP: 8.05D-01 E= -2856.93190515263 Delta-E= -0.000000000760 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93190515263 IErMin= 7 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-10 BMatP= 3.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-03 0.262D-02 0.740D-02 0.108D-01 0.553D-01 0.360D+00 Coeff-Com: 0.564D+00 Coeff: -0.234D-03 0.262D-02 0.740D-02 0.108D-01 0.553D-01 0.360D+00 Coeff: 0.564D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.53D-06 DE=-7.60D-10 OVMax= 2.22D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.58D-09 CP: 1.00D+00 9.68D-01 7.42D-01 4.68D-01 6.70D-01 CP: 8.74D-01 6.92D-01 E= -2856.93190515238 Delta-E= 0.000000000244 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.93190515263 IErMin= 8 ErrMin= 4.98D-08 ErrMax= 4.98D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.70D-12 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04-0.893D-03-0.243D-02-0.162D-02 0.969D-02 0.149D+00 Coeff-Com: 0.292D+00 0.554D+00 Coeff: -0.162D-04-0.893D-03-0.243D-02-0.162D-02 0.969D-02 0.149D+00 Coeff: 0.292D+00 0.554D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.27D-09 MaxDP=2.73D-07 DE= 2.44D-10 OVMax= 4.18D-07 SCF Done: E(RB3LYP) = -2856.93190515 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0085 KE= 2.832929112162D+03 PE=-2.203260851406D+04 EE= 8.672110313485D+03 Leave Link 502 at Thu Mar 27 05:35:03 2014, MaxMem= 1048576000 cpu: 1684.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:35:04 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 05:35:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:35:56 2014, MaxMem= 1048576000 cpu: 415.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.17628364D+00-9.31536125D-01-1.53908960D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004468877 0.002298394 0.000230436 2 6 -0.001972514 -0.003080414 -0.006942282 3 6 0.001222941 -0.005401438 -0.001401328 4 6 0.005119918 -0.002877896 0.011373405 5 6 -0.006300035 0.004233538 0.000291863 6 1 -0.004418632 0.006944901 0.001776329 7 1 -0.000386399 0.003865677 -0.010315129 8 1 0.005284904 0.000920098 -0.001735148 9 1 0.006282737 0.003574922 0.007801455 10 8 -0.005249414 0.001496153 0.002719312 11 8 0.001283551 0.002790398 -0.000618187 12 8 0.002049504 0.000380109 -0.000039983 13 1 0.001359020 -0.000331403 0.000122838 14 8 -0.004469152 -0.002785558 0.001581712 15 1 0.000078367 -0.000569196 -0.002652237 16 6 -0.017687507 0.001728089 -0.002996864 17 8 0.003849351 -0.002264857 0.004066558 18 8 0.011801207 -0.007228923 -0.000223628 19 6 0.004801155 0.002535858 -0.000854398 20 1 0.000207531 0.004939760 -0.004436803 21 1 0.003463254 -0.008270398 -0.003156134 22 1 -0.001830975 -0.000542388 0.006608022 23 6 -0.001620896 -0.002517772 -0.008936091 24 6 -0.000213930 -0.009934170 0.008453043 25 6 0.002092406 0.001573212 0.014524762 26 6 -0.001002283 0.005591742 -0.006862041 27 6 -0.010772544 0.001201863 -0.002782346 28 1 -0.000953325 -0.004681685 0.005494032 29 1 0.001369844 -0.007130063 -0.007947357 30 1 0.001429428 -0.006912935 0.008276881 31 1 0.008134875 -0.002971380 0.004896442 32 1 0.003246340 0.005790382 -0.008381154 33 8 -0.008061933 0.007243198 -0.000485830 34 8 0.002701029 0.007965068 0.004108355 35 8 0.035316033 0.005636025 0.013047349 36 1 0.004623818 0.001853111 -0.004649578 37 8 -0.006265121 0.000770299 -0.000862423 38 1 0.000844217 -0.000923974 0.000313969 39 6 -0.013105690 -0.009714313 -0.010233339 40 8 -0.003927348 0.010421088 0.004250700 41 8 0.005862741 0.006962490 0.005529011 42 6 0.003431139 -0.003536838 -0.007113524 43 6 -0.002887240 0.007735242 0.006797801 44 6 0.001995899 0.005498259 -0.001645847 45 6 -0.001341070 0.007590737 -0.006861047 46 6 -0.004816939 -0.003683549 -0.009703918 47 1 -0.004722182 -0.001553176 0.006624541 48 1 -0.002463215 -0.007733645 -0.002982059 49 1 0.000335540 -0.002053638 0.011368497 50 1 0.007487528 0.003449206 0.009022145 51 1 0.003348268 -0.002708490 -0.008030455 52 8 -0.004907895 -0.006724436 -0.002496107 53 8 0.003044957 -0.005422729 0.004136877 54 8 0.000789557 -0.001883557 -0.000336776 55 1 0.001059889 0.001964606 0.001104298 56 8 -0.040487604 -0.005237338 -0.020172986 57 1 0.001267926 0.000497790 0.002305876 58 6 -0.006196107 -0.007993093 -0.002599378 59 8 0.000801060 0.005962113 -0.003956327 60 8 0.011132355 0.003516574 0.006970122 61 6 -0.000203432 -0.004661194 0.001926350 62 1 -0.005212652 0.002317934 -0.007379857 63 1 -0.002457913 0.002007116 0.006860889 64 1 0.007463484 -0.000607603 -0.001119045 65 6 0.003869055 0.009515486 0.013445052 66 6 0.002973303 0.004949254 -0.008540626 67 6 -0.001008932 -0.001543561 -0.004699423 68 6 0.007511160 -0.000428353 0.005665423 69 6 -0.004176168 0.003474244 0.005920488 70 1 -0.003781071 -0.000615719 -0.009812905 71 1 0.003597682 0.002150769 0.005195706 72 1 -0.006161934 0.000864907 -0.007802880 73 1 0.003215371 -0.004804423 -0.006103590 74 1 0.007283140 -0.005720636 0.006497138 75 8 -0.005009338 -0.000675636 0.001215100 76 8 -0.004038730 -0.006428559 -0.007710288 77 1 -0.000048751 0.004008675 0.002430148 78 8 0.001363554 0.000920685 -0.000492882 79 1 -0.001134652 -0.001875968 0.000716366 80 8 -0.001569096 0.000393975 0.001302018 81 1 -0.001603098 0.000377405 0.000425714 82 6 0.000557993 0.009062271 -0.008983835 83 8 0.000614545 -0.004024533 0.003891221 84 8 0.001286338 -0.005264608 0.007373665 85 1 0.010139617 -0.003130136 -0.001272479 86 6 0.000644131 0.002925355 -0.000182205 87 1 -0.002115986 -0.004573669 -0.007342009 88 1 0.006997691 0.000060566 0.002104930 89 1 -0.005584773 0.001064305 0.005085890 ------------------------------------------------------------------- Cartesian Forces: Max 0.040487604 RMS 0.006316663 Leave Link 716 at Thu Mar 27 05:35:56 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.082194991 RMS 0.009736496 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 = .97365D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 9.66D-03 DEPred=-3.53D-02 R=-2.73D-01 Trust test=-2.73D-01 RLast= 7.34D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54659. Iteration 1 RMS(Cart)= 0.20165184 RMS(Int)= 0.00502982 Iteration 2 RMS(Cart)= 0.03464506 RMS(Int)= 0.00013465 Iteration 3 RMS(Cart)= 0.00038349 RMS(Int)= 0.00007314 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007314 ITry= 1 IFail=0 DXMaxC= 1.04D+00 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 2.52510 0.00479 0.00355 0.00000 0.00356 2.52866 R2 2.59249 0.00218 0.01230 0.00000 0.01229 2.60478 R3 2.83715 0.00988 -0.00807 0.00000 -0.00807 2.82909 R4 2.89759 -0.00037 0.00444 0.00000 0.00442 2.90201 R5 2.04327 0.01020 0.02955 0.00000 0.02955 2.07282 R6 2.71589 -0.00077 0.00599 0.00000 0.00598 2.72187 R7 2.66003 -0.00151 0.00917 0.00000 0.00917 2.66920 R8 2.92775 -0.00269 -0.00404 0.00000 -0.00404 2.92371 R9 2.05433 0.00806 0.02637 0.00000 0.02637 2.08070 R10 2.68725 -0.00192 -0.00388 0.00000 -0.00388 2.68337 R11 2.84149 -0.00256 -0.01076 0.00000 -0.01074 2.83075 R12 2.03895 0.01093 0.03583 0.00000 0.03583 2.07477 R13 2.71168 -0.00488 -0.01289 0.00000 -0.01289 2.69879 R14 2.03350 0.00563 0.01677 0.00000 0.01677 2.05027 R15 2.72510 0.00024 -0.00461 0.00000 -0.00461 2.72049 R16 1.83556 -0.00117 -0.00292 0.00000 -0.00292 1.83264 R17 1.84027 -0.00235 -0.00511 0.00000 -0.00511 1.83516 R18 2.55121 -0.00090 0.01399 0.00000 0.01399 2.56520 R19 2.27318 0.00986 0.01952 0.00000 0.01952 2.29270 R20 2.73018 -0.00521 -0.01021 0.00000 -0.01021 2.71997 R21 2.05072 0.00641 0.01986 0.00000 0.01986 2.07058 R22 2.03849 0.00889 0.02651 0.00000 0.02651 2.06500 R23 2.04155 0.00596 0.02216 0.00000 0.02216 2.06371 R24 2.88945 -0.00067 0.00539 0.00000 0.00542 2.89487 R25 2.06070 0.00718 0.02601 0.00000 0.02601 2.08672 R26 2.71269 -0.00599 -0.00809 0.00000 -0.00814 2.70455 R27 2.89308 0.00259 -0.01456 0.00000 -0.01456 2.87852 R28 2.89312 0.01621 0.00768 0.00000 0.00772 2.90083 R29 2.04522 0.01015 0.03238 0.00000 0.03238 2.07760 R30 2.69033 -0.00288 -0.00266 0.00000 -0.00271 2.68763 R31 2.67938 0.02838 -0.00329 0.00000 -0.00329 2.67610 R32 2.95989 -0.00797 -0.01038 0.00000 -0.01037 2.94952 R33 2.04076 0.00961 0.02850 0.00000 0.02850 2.06925 R34 2.70666 -0.01365 -0.01098 0.00000 -0.01098 2.69567 R35 2.92864 -0.00505 -0.00324 0.00000 -0.00323 2.92540 R36 2.03721 0.01084 0.03330 0.00000 0.03330 2.07051 R37 2.67723 -0.00182 -0.00653 0.00000 -0.00653 2.67070 R38 2.03504 0.00991 0.03069 0.00000 0.03069 2.06573 R39 2.72140 0.00611 -0.00715 0.00000 -0.00715 2.71426 R40 1.83631 -0.00332 -0.00333 0.00000 -0.00333 1.83298 R41 1.84266 -0.00064 -0.00360 0.00000 -0.00360 1.83905 R42 2.51520 0.00215 0.01575 0.00000 0.01575 2.53095 R43 2.27830 0.00695 0.01933 0.00000 0.01933 2.29763 R44 1.86674 -0.00843 -0.00842 0.00000 -0.00842 1.85832 R45 2.90558 -0.00290 -0.00544 0.00000 -0.00542 2.90016 R46 2.05449 0.00811 0.02945 0.00000 0.02945 2.08394 R47 2.69912 0.00112 0.00022 0.00000 0.00021 2.69933 R48 2.87564 0.00233 -0.01009 0.00000 -0.01009 2.86554 R49 2.93383 -0.00741 -0.00395 0.00000 -0.00398 2.92985 R50 2.04825 0.00886 0.02668 0.00000 0.02668 2.07492 R51 2.69782 -0.01275 -0.00494 0.00000 -0.00499 2.69283 R52 2.66423 -0.00666 0.00911 0.00000 0.00911 2.67334 R53 2.92422 -0.00254 -0.00286 0.00000 -0.00284 2.92138 R54 2.05251 0.00863 0.02684 0.00000 0.02684 2.07935 R55 2.67581 -0.00037 -0.00150 0.00000 -0.00150 2.67430 R56 2.97682 0.02503 -0.01415 0.00000 -0.01410 2.96273 R57 2.03237 0.01136 0.03581 0.00000 0.03581 2.06817 R58 2.70087 -0.00850 -0.01057 0.00000 -0.01057 2.69030 R59 2.02571 0.01189 0.03315 0.00000 0.03315 2.05886 R60 2.70108 -0.00121 0.00117 0.00000 0.00117 2.70225 R61 1.84882 -0.00153 -0.00452 0.00000 -0.00452 1.84430 R62 1.83954 -0.00151 -0.00391 0.00000 -0.00391 1.83563 R63 2.52000 0.00525 0.01949 0.00000 0.01949 2.53948 R64 2.27893 0.01298 0.01858 0.00000 0.01858 2.29751 R65 2.72760 -0.00102 -0.00861 0.00000 -0.00861 2.71900 R66 2.03427 0.00917 0.02697 0.00000 0.02697 2.06125 R67 2.04481 0.00741 0.02207 0.00000 0.02207 2.06689 R68 2.04433 0.00746 0.02205 0.00000 0.02205 2.06638 R69 2.94456 -0.00459 -0.00718 0.00000 -0.00718 2.93738 R70 2.03660 0.01040 0.03426 0.00000 0.03426 2.07086 R71 2.69728 -0.00447 -0.00755 0.00000 -0.00756 2.68972 R72 2.89841 0.00176 -0.01104 0.00000 -0.01104 2.88737 R73 2.93529 -0.00110 -0.00551 0.00000 -0.00552 2.92977 R74 2.03339 0.01101 0.03294 0.00000 0.03294 2.06633 R75 2.74445 -0.00411 -0.00882 0.00000 -0.00882 2.73563 R76 2.60412 -0.00022 0.00937 0.00000 0.00937 2.61349 R77 2.92274 -0.00252 -0.00302 0.00000 -0.00302 2.91971 R78 2.05797 0.00652 0.02346 0.00000 0.02346 2.08143 R79 2.69373 -0.00094 -0.00632 0.00000 -0.00632 2.68741 R80 2.88848 0.00072 0.00903 0.00000 0.00904 2.89752 R81 2.04222 0.00997 0.03179 0.00000 0.03179 2.07401 R82 2.68444 -0.00268 -0.00961 0.00000 -0.00961 2.67483 R83 2.05061 0.00812 0.02419 0.00000 0.02419 2.07481 R84 1.84041 0.00072 -0.00348 0.00000 -0.00348 1.83693 R85 1.83802 -0.00222 -0.00399 0.00000 -0.00399 1.83404 R86 1.84979 -0.00097 -0.00533 0.00000 -0.00533 1.84446 R87 2.53699 0.00127 0.01590 0.00000 0.01590 2.55289 R88 2.28673 0.00782 0.01497 0.00000 0.01497 2.30169 R89 2.72317 0.00032 -0.00813 0.00000 -0.00813 2.71504 R90 2.03591 0.00876 0.02620 0.00000 0.02620 2.06210 R91 2.04694 0.00707 0.02144 0.00000 0.02144 2.06838 R92 2.04425 0.00749 0.02237 0.00000 0.02237 2.06662 A1 2.15657 -0.00189 -0.00155 0.00000 -0.00153 2.15504 A2 2.11788 -0.00437 -0.00387 0.00000 -0.00387 2.11401 A3 2.00862 0.00622 0.00525 0.00000 0.00525 2.01387 A4 1.94391 -0.00085 0.00310 0.00000 0.00314 1.94705 A5 1.96602 0.00229 0.00795 0.00000 0.00804 1.97406 A6 1.88265 -0.00202 -0.01353 0.00000 -0.01350 1.86915 A7 1.89143 -0.00029 0.00518 0.00000 0.00521 1.89664 A8 1.90798 0.00157 0.01722 0.00000 0.01717 1.92514 A9 1.86986 -0.00068 -0.02073 0.00000 -0.02071 1.84915 A10 1.95981 -0.00052 -0.00111 0.00000 -0.00109 1.95872 A11 1.86852 0.00074 0.00445 0.00000 0.00450 1.87302 A12 1.92633 0.00061 0.00507 0.00000 0.00505 1.93138 A13 1.86882 -0.00012 0.01247 0.00000 0.01249 1.88131 A14 1.88806 -0.00062 -0.00861 0.00000 -0.00862 1.87945 A15 1.95244 -0.00011 -0.01230 0.00000 -0.01232 1.94011 A16 1.96527 0.00030 0.00324 0.00000 0.00332 1.96859 A17 1.83736 0.00073 0.01852 0.00000 0.01851 1.85587 A18 1.97549 -0.00305 -0.01928 0.00000 -0.01929 1.95620 A19 1.91448 0.00015 -0.00226 0.00000 -0.00217 1.91232 A20 1.93554 0.00172 0.00475 0.00000 0.00474 1.94028 A21 1.82704 0.00016 -0.00462 0.00000 -0.00470 1.82234 A22 2.14691 0.00125 0.00561 0.00000 0.00565 2.15256 A23 2.07349 -0.00027 0.01061 0.00000 0.01059 2.08408 A24 2.06273 -0.00097 -0.01623 0.00000 -0.01624 2.04648 A25 2.01683 -0.00197 -0.01250 0.00000 -0.01254 2.00429 A26 2.04371 -0.00132 -0.00574 0.00000 -0.00574 2.03797 A27 1.86284 -0.00079 0.00302 0.00000 0.00302 1.86586 A28 1.88565 -0.00164 0.00090 0.00000 0.00090 1.88655 A29 2.05590 0.01962 0.04548 0.00000 0.04555 2.10145 A30 2.08843 0.00085 0.01652 0.00000 0.01659 2.10503 A31 2.13876 -0.02050 -0.06277 0.00000 -0.06271 2.07605 A32 2.14620 0.01112 -0.00484 0.00000 -0.00484 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0.00185 0.00000 0.00180 -1.88954 D163 0.13812 -0.00226 0.00428 0.00000 0.00423 0.14235 D164 2.25777 -0.00812 -0.00553 0.00000 -0.00554 2.25223 D165 2.34914 0.00494 -0.01709 0.00000 -0.01712 2.33202 D166 -1.90457 -0.00221 -0.01466 0.00000 -0.01469 -1.91926 D167 0.21508 -0.00807 -0.02447 0.00000 -0.02447 0.19061 D168 0.33749 -0.01562 -0.01754 0.00000 -0.01754 0.31995 D169 2.36696 -0.02277 -0.01510 0.00000 -0.01511 2.35185 D170 -1.79658 -0.02863 -0.02492 0.00000 -0.02488 -1.82146 D171 1.40152 0.00475 -0.03517 0.00000 -0.03509 1.36643 D172 -0.83856 0.00495 -0.02791 0.00000 -0.02794 -0.86650 D173 -2.90223 -0.00589 -0.02728 0.00000 -0.02734 -2.92957 D174 2.34925 0.00116 -0.05415 0.00000 -0.05415 2.29510 D175 -1.86732 0.00153 -0.06220 0.00000 -0.06215 -1.92947 D176 0.21235 0.00284 -0.04643 0.00000 -0.04648 0.16587 D177 3.09007 0.00078 0.01665 0.00000 0.01692 3.10699 D178 0.05628 -0.00183 -0.00518 0.00000 -0.00545 0.05083 D179 3.13951 0.00003 0.00028 0.00000 0.00029 3.13980 D180 -1.05255 -0.00012 -0.00273 0.00000 -0.00276 -1.05531 D181 1.05271 0.00007 0.00250 0.00000 0.00252 1.05523 D182 -2.70253 0.00109 -0.00832 0.00000 -0.00834 -2.71087 D183 1.52019 0.00012 -0.00888 0.00000 -0.00889 1.51130 D184 -0.57396 -0.00062 -0.00738 0.00000 -0.00740 -0.58136 D185 1.55155 0.00113 -0.00585 0.00000 -0.00584 1.54570 D186 -0.50892 0.00016 -0.00641 0.00000 -0.00640 -0.51532 D187 -2.60306 -0.00058 -0.00491 0.00000 -0.00491 -2.60797 D188 -0.61977 0.00140 0.00081 0.00000 0.00080 -0.61897 D189 -2.68024 0.00043 0.00025 0.00000 0.00025 -2.67999 D190 1.50880 -0.00031 0.00174 0.00000 0.00174 1.51054 D191 -0.61388 0.00166 0.00516 0.00000 0.00511 -0.60876 D192 -2.66908 0.00055 -0.00178 0.00000 -0.00183 -2.67090 D193 1.59489 -0.00218 -0.00658 0.00000 -0.00660 1.58829 D194 -1.95664 0.00102 -0.00512 0.00000 -0.00516 -1.96180 D195 1.20239 0.00063 -0.01155 0.00000 -0.01153 1.19087 D196 0.13271 -0.00006 0.00375 0.00000 0.00372 0.13643 D197 -2.99144 -0.00045 -0.00267 0.00000 -0.00265 -2.99409 D198 2.13151 -0.00022 -0.00217 0.00000 -0.00218 2.12933 D199 -0.99264 -0.00062 -0.00859 0.00000 -0.00855 -1.00119 D200 1.61825 -0.00039 0.00978 0.00000 0.00979 1.62804 D201 -0.46929 -0.00078 0.00096 0.00000 0.00097 -0.46832 D202 -2.55620 -0.00069 0.00637 0.00000 0.00636 -2.54983 D203 -0.47158 -0.00174 -0.01069 0.00000 -0.01067 -0.48225 D204 -2.55911 -0.00212 -0.01952 0.00000 -0.01949 -2.57861 D205 1.63716 -0.00204 -0.01411 0.00000 -0.01410 1.62307 D206 -2.59424 0.00216 0.03252 0.00000 0.03249 -2.56175 D207 1.60141 0.00178 0.02369 0.00000 0.02367 1.62508 D208 -0.48550 0.00186 0.02911 0.00000 0.02906 -0.45643 D209 1.14435 -0.00009 0.00989 0.00000 0.00984 1.15420 D210 -0.97346 -0.00011 -0.00327 0.00000 -0.00323 -0.97669 D211 -3.00040 0.00155 0.00590 0.00000 0.00584 -2.99456 D212 0.89326 -0.00115 0.01938 0.00000 0.01947 0.91274 D213 3.01835 -0.00126 0.03541 0.00000 0.03536 3.05371 D214 -1.20815 -0.00412 0.02924 0.00000 0.02919 -1.17896 D215 -0.57241 0.00050 -0.00053 0.00000 -0.00052 -0.57293 D216 1.48493 -0.00020 0.00850 0.00000 0.00850 1.49343 D217 -2.78237 -0.00054 0.00452 0.00000 0.00454 -2.77783 D218 1.52076 0.00029 0.00339 0.00000 0.00340 1.52417 D219 -2.70508 -0.00041 0.01242 0.00000 0.01242 -2.69266 D220 -0.68920 -0.00075 0.00843 0.00000 0.00847 -0.68073 D221 -2.65686 0.00071 0.00720 0.00000 0.00719 -2.64968 D222 -0.59952 0.00000 0.01623 0.00000 0.01621 -0.58332 D223 1.41636 -0.00034 0.01225 0.00000 0.01225 1.42861 D224 -3.08530 0.00102 -0.00150 0.00000 -0.00152 -3.08683 D225 -0.95146 -0.00084 -0.01317 0.00000 -0.01318 -0.96463 D226 1.13009 0.00064 -0.00022 0.00000 -0.00021 1.12989 D227 -0.99883 0.00162 0.02186 0.00000 0.02184 -0.97699 D228 1.08923 -0.00046 0.00832 0.00000 0.00834 1.09757 D229 -3.08483 0.00029 0.00206 0.00000 0.00208 -3.08275 D230 -3.03685 0.00125 0.00356 0.00000 0.00354 -3.03331 D231 -0.94879 -0.00082 -0.00998 0.00000 -0.00996 -0.95875 D232 1.16034 -0.00007 -0.01624 0.00000 -0.01623 1.14411 D233 1.21442 -0.00009 0.01208 0.00000 0.01206 1.22648 D234 -2.98071 -0.00217 -0.00146 0.00000 -0.00144 -2.98215 D235 -0.87159 -0.00142 -0.00772 0.00000 -0.00770 -0.87929 D236 1.29163 -0.00140 -0.01522 0.00000 -0.01521 1.27643 D237 -0.90398 0.00040 -0.00676 0.00000 -0.00676 -0.91074 D238 -2.96515 -0.00073 -0.00409 0.00000 -0.00410 -2.96925 D239 -3.09858 -0.00063 0.00410 0.00000 0.00401 -3.09457 D240 0.02555 -0.00010 0.01079 0.00000 0.01088 0.03643 D241 3.10334 0.00013 0.00008 0.00000 0.00010 3.10344 D242 -1.09001 -0.00007 -0.00280 0.00000 -0.00283 -1.09285 D243 1.01421 0.00008 0.00202 0.00000 0.00204 1.01625 Item Value Threshold Converged? Maximum Force 0.082195 0.000450 NO RMS Force 0.009736 0.000300 NO Maximum Displacement 1.044120 0.001800 NO RMS Displacement 0.231957 0.001200 NO Predicted change in Energy=-1.629442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:35:56 2014, MaxMem= 1048576000 cpu: 2.8 (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 7.630210 -0.257367 -0.878700 2 6 0 5.522421 0.535505 -0.123025 3 6 0 5.468736 1.558394 -1.267195 4 6 0 6.879091 1.952998 -1.766080 5 6 0 7.910947 0.906440 -1.476425 6 1 0 4.985175 2.465738 -0.873205 7 1 0 6.794116 2.095146 -2.851442 8 1 0 8.930399 1.115485 -1.783263 9 1 0 5.852008 0.997614 0.815591 10 8 0 6.377241 -0.587965 -0.408879 11 8 0 4.221002 0.005982 0.021914 12 8 0 4.750507 1.034376 -2.374397 13 1 0 3.857802 0.825608 -2.058191 14 8 0 7.285992 3.229362 -1.271201 15 1 0 7.509103 3.131186 -0.331166 16 6 0 8.693825 -1.285507 -0.648652 17 8 0 8.457964 -2.592584 -0.928978 18 8 0 9.791690 -0.959652 -0.248067 19 6 0 7.203926 -3.060052 -1.458679 20 1 0 6.863112 -2.435811 -2.292188 21 1 0 7.408413 -4.070258 -1.821680 22 1 0 6.431127 -3.092429 -0.687740 23 6 0 2.908806 0.145182 2.059667 24 6 0 1.333346 -0.527714 0.331148 25 6 0 1.758175 -1.946705 0.734110 26 6 0 3.305520 -2.043336 0.914493 27 6 0 3.929968 -0.669465 1.259485 28 1 0 2.613887 -0.446131 2.944385 29 1 0 1.458047 -2.624762 -0.071613 30 1 0 3.471868 -2.730839 1.751248 31 1 0 4.846179 -0.787632 1.843898 32 1 0 1.790218 -0.283502 -0.638570 33 8 0 1.732843 0.436181 1.297610 34 8 0 -0.052067 -0.357175 0.092464 35 8 0 1.129063 -2.305800 1.962987 36 1 0 0.439557 -2.952537 1.745825 37 8 0 3.942830 -2.620529 -0.207124 38 1 0 4.183501 -1.890218 -0.803623 39 6 0 3.470121 1.477593 2.539137 40 8 0 2.582660 2.467042 2.704021 41 8 0 4.650927 1.634988 2.782506 42 6 0 -1.972312 0.768721 0.945755 43 6 0 -3.481098 -0.577641 -0.339653 44 6 0 -3.242253 -1.596212 0.804565 45 6 0 -1.759448 -1.726310 1.222006 46 6 0 -0.973709 -0.369900 1.194026 47 1 0 -2.720933 0.761552 1.755464 48 1 0 -3.572691 -2.581340 0.442500 49 1 0 -1.771322 -2.121317 2.242597 50 1 0 -0.451886 -0.212338 2.137363 51 1 0 -3.339591 -1.042402 -1.324327 52 8 0 -2.615306 0.553815 -0.311533 53 8 0 -4.809013 -0.112496 -0.192748 54 8 0 -3.968316 -1.229755 1.962700 55 1 0 -4.913042 -1.278605 1.722692 56 8 0 -1.091582 -2.722653 0.455178 57 1 0 -0.888228 -2.329656 -0.409559 58 6 0 -1.341021 2.147412 0.955490 59 8 0 -1.855320 2.952609 0.010475 60 8 0 -0.530416 2.522110 1.780511 61 6 0 -1.342462 4.296563 -0.021200 62 1 0 -1.873063 4.780870 -0.841980 63 1 0 -1.541513 4.804724 0.926660 64 1 0 -0.264800 4.287192 -0.206298 65 6 0 -6.982155 -0.499195 -1.233744 66 6 0 -7.408535 1.182245 0.475850 67 6 0 -6.442240 2.222836 -0.146308 68 6 0 -5.792124 1.690925 -1.443068 69 6 0 -5.586559 0.173836 -1.358186 70 1 0 -7.385328 -0.662006 -2.239646 71 1 0 -5.647619 2.451025 0.581493 72 1 0 -6.479835 1.904494 -2.271309 73 1 0 -5.069892 -0.177705 -2.260930 74 1 0 -6.903862 0.563396 1.222824 75 8 0 -7.928319 0.339722 -0.580382 76 8 0 -8.487952 1.769881 1.110066 77 1 0 -8.884277 2.380233 0.465624 78 8 0 -7.202865 3.391471 -0.425873 79 1 0 -6.605584 4.020799 -0.860763 80 8 0 -4.598189 2.379549 -1.765302 81 1 0 -3.893997 2.103982 -1.148178 82 6 0 -6.925035 -1.849413 -0.520850 83 8 0 -7.217699 -2.851277 -1.378539 84 8 0 -6.668370 -2.039035 0.654608 85 1 0 1.679914 2.200926 2.418938 86 6 0 -7.256527 -4.171819 -0.813854 87 1 0 -7.543032 -4.827921 -1.637385 88 1 0 -6.274642 -4.452880 -0.420249 89 1 0 -7.992151 -4.218982 -0.006012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1228831 0.0223961 0.0208404 Leave Link 202 at Thu Mar 27 05:35:56 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 7697.3807748159 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:35:56 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= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 717 717 717 717 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:35:59 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:35:59 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.013823 -0.014880 0.004571 Rot= 0.999999 0.000600 0.000297 0.001267 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.013443 0.019960 -0.002429 Rot= 0.999999 -0.000147 -0.000179 -0.001625 Ang= -0.19 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.53D-01 Max alpha theta= 9.271 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 05:36:03 2014, MaxMem= 1048576000 cpu: 27.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95105183548 DIIS: error= 9.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95105183548 IErMin= 1 ErrMin= 9.74D-04 ErrMax= 9.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.341 Goal= None Shift= 0.000 RMSDP=7.87D-05 MaxDP=5.41D-03 OVMax= 5.14D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.86D-05 CP: 1.00D+00 E= -2856.95178784666 Delta-E= -0.000736011187 Rises=F Damp=F DIIS: error= 7.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95178784666 IErMin= 2 ErrMin= 7.18D-04 ErrMax= 7.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-04 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.18D-03 Coeff-Com: 0.430D+00 0.570D+00 Coeff-En: 0.116D+00 0.884D+00 Coeff: 0.428D+00 0.572D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=4.01D-03 DE=-7.36D-04 OVMax= 4.19D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.71D-05 CP: 1.00D+00 7.24D-01 E= -2856.95217117701 Delta-E= -0.000383330351 Rises=F Damp=F DIIS: error= 4.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95217117701 IErMin= 3 ErrMin= 4.07D-04 ErrMax= 4.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-04 BMatP= 8.55D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 Coeff-Com: 0.138D-01 0.386D+00 0.600D+00 Coeff-En: 0.000D+00 0.322D+00 0.678D+00 Coeff: 0.137D-01 0.386D+00 0.600D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=2.34D-03 DE=-3.83D-04 OVMax= 2.97D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.01D-06 CP: 1.00D+00 8.45D-01 6.14D-01 E= -2856.95240542108 Delta-E= -0.000234244064 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95240542108 IErMin= 4 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 3.48D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.933D-02 0.227D+00 0.386D+00 0.396D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.932D-02 0.227D+00 0.386D+00 0.397D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=6.47D-04 DE=-2.34D-04 OVMax= 1.07D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.95256486365 Delta-E= -0.000159442568 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95256486365 IErMin= 1 ErrMin= 5.74D-05 ErrMax= 5.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-06 BMatP= 7.98D-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=5.91D-06 MaxDP=6.47D-04 DE=-1.59D-04 OVMax= 6.44D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 E= -2856.95256785570 Delta-E= -0.000002992050 Rises=F Damp=F DIIS: error= 7.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95256785570 IErMin= 1 ErrMin= 5.74D-05 ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 7.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D+00 0.564D+00 Coeff: 0.436D+00 0.564D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=4.96D-04 DE=-2.99D-06 OVMax= 7.69D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.94D-06 CP: 1.00D+00 9.80D-01 E= -2856.95256920928 Delta-E= -0.000001353583 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95256920928 IErMin= 1 ErrMin= 5.74D-05 ErrMax= 6.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 5.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.691D-02 0.451D+00 0.542D+00 Coeff: 0.691D-02 0.451D+00 0.542D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.52D-04 DE=-1.35D-06 OVMax= 3.76D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.04D-07 CP: 1.00D+00 9.99D-01 5.56D-01 E= -2856.95257203020 Delta-E= -0.000002820923 Rises=F Damp=F DIIS: error= 9.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95257203020 IErMin= 4 ErrMin= 9.48D-06 ErrMax= 9.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 3.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02 0.265D+00 0.333D+00 0.408D+00 Coeff: -0.500D-02 0.265D+00 0.333D+00 0.408D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=4.22D-05 DE=-2.82D-06 OVMax= 3.69D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.00D+00 5.63D-01 4.73D-01 E= -2856.95257210475 Delta-E= -0.000000074551 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95257210475 IErMin= 5 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-02 0.109D+00 0.139D+00 0.212D+00 0.543D+00 Coeff: -0.298D-02 0.109D+00 0.139D+00 0.212D+00 0.543D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.51D-08 MaxDP=9.14D-06 DE=-7.46D-08 OVMax= 7.06D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.34D-08 CP: 1.00D+00 1.00D+00 5.63D-01 4.94D-01 7.81D-01 E= -2856.95257210641 Delta-E= -0.000000001659 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95257210641 IErMin= 6 ErrMin= 5.72D-07 ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.370D-01 0.473D-01 0.811D-01 0.302D+00 0.534D+00 Coeff: -0.118D-02 0.370D-01 0.473D-01 0.811D-01 0.302D+00 0.534D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=3.96D-06 DE=-1.66D-09 OVMax= 4.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 1.00D+00 5.63D-01 4.97D-01 8.14D-01 CP: 7.44D-01 E= -2856.95257210667 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95257210667 IErMin= 7 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-11 BMatP= 3.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.496D-02 0.653D-02 0.158D-01 0.106D+00 0.367D+00 Coeff-Com: 0.500D+00 Coeff: -0.263D-03 0.496D-02 0.653D-02 0.158D-01 0.106D+00 0.367D+00 Coeff: 0.500D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.50D-06 DE=-2.55D-10 OVMax= 2.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.24D-09 CP: 1.00D+00 1.00D+00 5.63D-01 4.99D-01 8.24D-01 CP: 8.04D-01 6.11D-01 E= -2856.95257210652 Delta-E= 0.000000000151 Rises=F Damp=F DIIS: error= 6.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.95257210667 IErMin= 8 ErrMin= 6.43D-08 ErrMax= 6.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-12 BMatP= 8.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.644D-05-0.180D-02-0.218D-02-0.147D-02 0.175D-01 0.123D+00 Coeff-Com: 0.246D+00 0.619D+00 Coeff: 0.644D-05-0.180D-02-0.218D-02-0.147D-02 0.175D-01 0.123D+00 Coeff: 0.246D+00 0.619D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.47D-09 MaxDP=2.77D-07 DE= 1.51D-10 OVMax= 4.31D-07 SCF Done: E(RB3LYP) = -2856.95257211 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0087 KE= 2.832313355975D+03 PE=-2.208592496490D+04 EE= 8.699278262000D+03 Leave Link 502 at Thu Mar 27 05:39:08 2014, MaxMem= 1048576000 cpu: 1473.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:39:08 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 05:39:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:40:01 2014, MaxMem= 1048576000 cpu: 421.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.07248666D+00-1.19685932D+00-1.64393749D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007572059 0.000328180 0.000891399 2 6 -0.003521156 -0.004998333 -0.002404726 3 6 -0.001949976 -0.000320687 -0.000877413 4 6 0.000201001 0.002525021 0.001105798 5 6 0.001120431 0.001976209 -0.001338198 6 1 0.000585915 -0.000684562 -0.000957485 7 1 -0.001105732 -0.000028252 0.001827356 8 1 -0.000190368 -0.001293162 0.000640867 9 1 0.001400247 -0.000412084 -0.001189391 10 8 0.000868676 0.003403612 -0.000494180 11 8 0.004419597 0.004890577 0.002318187 12 8 0.001936284 -0.000702195 -0.001202653 13 1 0.000178739 -0.000732180 0.000659586 14 8 -0.000922608 0.001063921 0.000564905 15 1 0.000953601 -0.000742012 -0.000059429 16 6 0.009560899 -0.008849310 0.001494806 17 8 -0.002392578 0.006543360 0.003683041 18 8 -0.004547271 -0.000950616 -0.003172120 19 6 -0.000373799 -0.000463066 -0.001506851 20 1 0.000638254 -0.000336961 0.000350827 21 1 0.000339819 0.001112071 0.000067070 22 1 0.000552839 0.000240415 -0.000086391 23 6 -0.002898546 -0.004338913 -0.000439516 24 6 -0.004400520 0.001917805 0.000812799 25 6 -0.001177000 0.000759501 0.003867150 26 6 0.001549835 -0.002750761 -0.003471383 27 6 -0.002400989 -0.000503796 0.003123668 28 1 0.002656729 0.000539348 -0.000568458 29 1 0.003076747 -0.000746730 0.000538213 30 1 -0.001997990 0.001938695 0.000413688 31 1 -0.000821996 -0.000340980 -0.001031675 32 1 -0.001086454 0.000219332 0.001021968 33 8 0.000540586 -0.001063271 -0.001997491 34 8 0.002511868 -0.000154120 -0.001040527 35 8 0.007325131 -0.000328663 0.003135029 36 1 -0.002449511 0.001742511 -0.003179457 37 8 -0.001320690 -0.001054915 -0.002000373 38 1 0.001732739 0.001181261 0.000951995 39 6 0.004810067 0.008896222 0.002068424 40 8 -0.001613133 -0.001929620 0.000090899 41 8 -0.006728575 -0.001720270 -0.000436741 42 6 -0.002415827 -0.001918314 -0.000152727 43 6 -0.004621705 0.010891518 0.003010700 44 6 -0.001438643 -0.001036232 -0.000014251 45 6 0.000340742 -0.002490623 0.000730330 46 6 0.000420476 0.001685662 0.001726033 47 1 0.002048135 -0.000212772 -0.000488707 48 1 0.001150568 0.000664245 0.000040999 49 1 -0.001376409 0.002591036 -0.000716776 50 1 0.000993485 0.000272409 -0.001446470 51 1 -0.000442226 0.001226446 0.000351311 52 8 0.001091023 -0.007302583 -0.000415770 53 8 0.003936988 -0.008216371 -0.004321686 54 8 0.001247982 -0.001135329 0.001090144 55 1 -0.000503976 0.001156224 -0.000302331 56 8 -0.007510137 -0.004508524 -0.003276305 57 1 0.002936473 0.002091930 0.000899071 58 6 0.001715938 0.010799578 -0.000131672 59 8 0.000553557 -0.004793628 0.001131563 60 8 0.001296676 -0.005166546 -0.000485332 61 6 0.000064897 0.001689133 0.000006386 62 1 0.000679259 0.000058681 0.000710825 63 1 0.000170276 -0.000378354 -0.000534926 64 1 -0.000622133 0.000041902 0.000138967 65 6 -0.001443037 0.005098806 0.000662635 66 6 -0.004177471 0.001035755 0.000559774 67 6 0.000204340 -0.000053770 0.000161628 68 6 0.004114541 -0.000948524 -0.001389790 69 6 -0.002925101 0.001441408 -0.000026787 70 1 0.001442639 0.000199644 0.001263589 71 1 -0.001109739 -0.000971188 -0.000545088 72 1 -0.000704555 -0.001232206 0.002103665 73 1 -0.000280259 -0.001315569 0.001220896 74 1 0.000600272 0.000671251 -0.001509277 75 8 0.000305213 -0.001660049 0.000712733 76 8 0.001640054 -0.005024619 -0.001582337 77 1 0.001454055 0.003879221 0.000610769 78 8 0.000186442 0.001359944 -0.000319989 79 1 -0.000168800 -0.000226073 -0.000525597 80 8 -0.000125887 0.002386899 -0.000593708 81 1 0.000493968 -0.000955081 0.000866499 82 6 0.001164258 -0.009313878 0.001419833 83 8 0.000394762 0.005782450 0.001608468 84 8 -0.001191336 0.002672143 -0.003179219 85 1 0.002569319 -0.000686208 -0.001828264 86 6 0.000225076 -0.002493340 0.000356387 87 1 0.000299564 0.000138625 0.000971641 88 1 -0.000644939 0.000248511 -0.000231620 89 1 0.000472150 0.000123772 -0.000509435 ------------------------------------------------------------------- Cartesian Forces: Max 0.010891518 RMS 0.002623867 Leave Link 716 at Thu Mar 27 05:40:01 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 0.014080589 RMS 0.002160341 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 = .21603D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00306 0.00308 0.00413 0.00510 Eigenvalues --- 0.00523 0.00527 0.00545 0.00676 0.00749 Eigenvalues --- 0.00906 0.00961 0.00994 0.01012 0.01051 Eigenvalues --- 0.01079 0.01225 0.01273 0.01300 0.01308 Eigenvalues --- 0.01326 0.01350 0.01352 0.01361 0.01452 Eigenvalues --- 0.01470 0.01477 0.01487 0.01496 0.01504 Eigenvalues --- 0.01508 0.01517 0.01577 0.01583 0.01591 Eigenvalues --- 0.01614 0.01804 0.01865 0.02145 0.02170 Eigenvalues --- 0.02201 0.02219 0.02342 0.02431 0.02867 Eigenvalues --- 0.03000 0.03098 0.03167 0.03414 0.03440 Eigenvalues --- 0.04030 0.04145 0.04369 0.04393 0.04436 Eigenvalues --- 0.04540 0.04617 0.04685 0.04712 0.04810 Eigenvalues --- 0.04842 0.04890 0.04915 0.04922 0.05010 Eigenvalues --- 0.05078 0.05111 0.05215 0.05399 0.05445 Eigenvalues --- 0.05460 0.05519 0.05912 0.05950 0.06053 Eigenvalues --- 0.06175 0.06350 0.06393 0.06411 0.06475 Eigenvalues --- 0.06640 0.06750 0.06863 0.06935 0.06988 Eigenvalues --- 0.07049 0.07150 0.07185 0.07322 0.07603 Eigenvalues --- 0.07993 0.08236 0.08258 0.08540 0.09477 Eigenvalues --- 0.09523 0.09691 0.09763 0.10023 0.10213 Eigenvalues --- 0.10227 0.10696 0.10704 0.10726 0.10898 Eigenvalues --- 0.11134 0.11204 0.12378 0.12803 0.13546 Eigenvalues --- 0.13616 0.15101 0.15430 0.15820 0.15868 Eigenvalues --- 0.15963 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 0.16001 0.16174 0.16420 Eigenvalues --- 0.16734 0.16766 0.17358 0.17609 0.17869 Eigenvalues --- 0.18094 0.18836 0.18996 0.19337 0.19541 Eigenvalues --- 0.19578 0.19860 0.20024 0.20059 0.20213 Eigenvalues --- 0.20517 0.20991 0.21394 0.23401 0.24272 Eigenvalues --- 0.24963 0.24994 0.24996 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25891 0.25940 0.26187 Eigenvalues --- 0.26591 0.26815 0.26945 0.27307 0.27548 Eigenvalues --- 0.27615 0.27793 0.27876 0.28061 0.28242 Eigenvalues --- 0.28285 0.28452 0.29892 0.30269 0.30371 Eigenvalues --- 0.30419 0.30546 0.30557 0.30579 0.30623 Eigenvalues --- 0.30658 0.30741 0.30822 0.30854 0.30900 Eigenvalues --- 0.30982 0.31065 0.31074 0.31120 0.31166 Eigenvalues --- 0.31281 0.31407 0.31565 0.31650 0.31719 Eigenvalues --- 0.31772 0.31865 0.31925 0.31929 0.31935 Eigenvalues --- 0.31957 0.32410 0.33099 0.33455 0.33961 Eigenvalues --- 0.37789 0.38404 0.38918 0.39426 0.40542 Eigenvalues --- 0.40711 0.40876 0.41016 0.41140 0.41295 Eigenvalues --- 0.41346 0.41558 0.41822 0.42452 0.43003 Eigenvalues --- 0.43020 0.43147 0.43194 0.43367 0.43423 Eigenvalues --- 0.43899 0.44241 0.44578 0.44866 0.46247 Eigenvalues --- 0.47340 0.50583 0.51917 0.52613 0.52846 Eigenvalues --- 0.53085 0.53121 0.53428 0.53512 0.53821 Eigenvalues --- 0.53979 0.54073 0.54133 0.54156 0.54248 Eigenvalues --- 0.54539 0.59605 0.87235 0.89895 0.90213 Eigenvalues --- 0.90406 RFO step: Lambda=-1.95407003D-02 EMin= 2.94066279D-03 Quartic linear search produced a step of -0.01829. Iteration 1 RMS(Cart)= 0.27585842 RMS(Int)= 0.00740993 Iteration 2 RMS(Cart)= 0.04503585 RMS(Int)= 0.00014855 Iteration 3 RMS(Cart)= 0.00045268 RMS(Int)= 0.00008263 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008263 ITry= 1 IFail=0 DXMaxC= 1.24D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52866 0.00167 0.00005 0.00284 0.00296 2.53162 R2 2.60478 -0.00393 0.00019 -0.02184 -0.02161 2.58317 R3 2.82909 0.00468 -0.00012 0.01380 0.01368 2.84277 R4 2.90201 -0.00083 0.00007 -0.00631 -0.00630 2.89571 R5 2.07282 -0.00077 0.00045 -0.02039 -0.01994 2.05288 R6 2.72187 -0.00407 0.00009 -0.02302 -0.02292 2.69895 R7 2.66920 -0.00496 0.00014 -0.02403 -0.02390 2.64530 R8 2.92371 -0.00065 -0.00006 0.00103 0.00092 2.92463 R9 2.08070 -0.00117 0.00040 -0.01970 -0.01930 2.06140 R10 2.68337 -0.00012 -0.00006 0.00161 0.00155 2.68493 R11 2.83075 0.00115 -0.00016 0.01308 0.01293 2.84368 R12 2.07477 -0.00172 0.00054 -0.02759 -0.02704 2.04773 R13 2.69879 0.00047 -0.00020 0.00871 0.00852 2.70731 R14 2.05027 -0.00061 0.00025 -0.01179 -0.01153 2.03874 R15 2.72049 0.00048 -0.00007 0.00205 0.00198 2.72247 R16 1.83264 0.00021 -0.00004 0.00185 0.00180 1.83444 R17 1.83516 0.00024 -0.00008 0.00348 0.00340 1.83856 R18 2.56520 -0.00713 0.00021 -0.02927 -0.02906 2.53614 R19 2.29270 -0.00542 0.00030 -0.01972 -0.01943 2.27327 R20 2.71997 -0.00075 -0.00015 0.00170 0.00154 2.72152 R21 2.07058 -0.00066 0.00030 -0.01339 -0.01309 2.05749 R22 2.06500 -0.00099 0.00040 -0.01939 -0.01899 2.04601 R23 2.06371 -0.00046 0.00034 -0.01074 -0.01041 2.05330 R24 2.89487 -0.00046 0.00008 -0.00856 -0.00854 2.88633 R25 2.08672 -0.00145 0.00039 -0.02047 -0.02007 2.06664 R26 2.70455 -0.00390 -0.00012 0.00116 0.00109 2.70565 R27 2.87852 0.00360 -0.00022 0.02714 0.02692 2.90544 R28 2.90083 0.00117 0.00012 -0.00715 -0.00704 2.89380 R29 2.07760 -0.00130 0.00049 -0.02358 -0.02308 2.05452 R30 2.68763 -0.00396 -0.00004 -0.00514 -0.00510 2.68253 R31 2.67610 -0.00256 -0.00005 -0.00693 -0.00698 2.66912 R32 2.94952 -0.00132 -0.00016 -0.00031 -0.00049 2.94903 R33 2.06925 -0.00078 0.00043 -0.01850 -0.01806 2.05119 R34 2.69567 -0.00254 -0.00017 0.00350 0.00333 2.69901 R35 2.92540 0.00101 -0.00005 0.00265 0.00255 2.92795 R36 2.07051 -0.00120 0.00051 -0.02406 -0.02356 2.04696 R37 2.67070 0.00097 -0.00010 0.00765 0.00755 2.67825 R38 2.06573 -0.00120 0.00047 -0.02224 -0.02177 2.04396 R39 2.71426 -0.00021 -0.00011 0.00382 0.00371 2.71797 R40 1.83298 0.00129 -0.00005 0.00467 0.00462 1.83760 R41 1.83905 0.00073 -0.00005 0.00369 0.00364 1.84269 R42 2.53095 -0.00278 0.00024 -0.01939 -0.01915 2.51180 R43 2.29763 -0.00684 0.00029 -0.02071 -0.02042 2.27722 R44 1.85832 -0.00164 -0.00013 0.00223 0.00210 1.86042 R45 2.90016 -0.00505 -0.00008 -0.00260 -0.00272 2.89744 R46 2.08394 -0.00175 0.00045 -0.02357 -0.02312 2.06082 R47 2.69933 -0.00021 0.00000 -0.00272 -0.00276 2.69658 R48 2.86554 0.00366 -0.00015 0.01723 0.01707 2.88262 R49 2.92985 -0.00009 -0.00006 0.00068 0.00070 2.93055 R50 2.07492 -0.00089 0.00040 -0.01892 -0.01852 2.05640 R51 2.69283 -0.00357 -0.00007 -0.00972 -0.00973 2.68310 R52 2.67334 -0.00656 0.00014 -0.02517 -0.02504 2.64831 R53 2.92138 0.00006 -0.00004 0.00122 0.00117 2.92255 R54 2.07935 -0.00095 0.00041 -0.01929 -0.01888 2.06047 R55 2.67430 0.00027 -0.00002 0.00189 0.00187 2.67617 R56 2.96273 0.00507 -0.00022 0.01881 0.01853 2.98126 R57 2.06817 -0.00159 0.00054 -0.02698 -0.02643 2.04174 R58 2.69030 0.00082 -0.00016 0.00884 0.00868 2.69898 R59 2.05886 -0.00074 0.00050 -0.02175 -0.02124 2.03761 R60 2.70225 -0.00166 0.00002 -0.00762 -0.00760 2.69464 R61 1.84430 0.00050 -0.00007 0.00374 0.00368 1.84797 R62 1.83563 0.00066 -0.00006 0.00395 0.00389 1.83953 R63 2.53948 -0.00337 0.00030 -0.02126 -0.02097 2.51852 R64 2.29751 -0.00106 0.00028 -0.01497 -0.01469 2.28282 R65 2.71900 0.00142 -0.00013 0.00995 0.00982 2.72882 R66 2.06125 -0.00084 0.00041 -0.01874 -0.01833 2.04292 R67 2.06689 -0.00067 0.00033 -0.01513 -0.01480 2.05209 R68 2.06638 -0.00064 0.00033 -0.01497 -0.01464 2.05174 R69 2.93738 -0.00136 -0.00011 -0.00125 -0.00136 2.93602 R70 2.07086 -0.00172 0.00052 -0.02665 -0.02613 2.04473 R71 2.68972 -0.00084 -0.00011 0.00200 0.00190 2.69162 R72 2.88737 0.00274 -0.00017 0.01620 0.01603 2.90340 R73 2.92977 0.00028 -0.00008 0.00439 0.00434 2.93411 R74 2.06633 -0.00114 0.00050 -0.02356 -0.02306 2.04327 R75 2.73563 -0.00064 -0.00013 0.00131 0.00116 2.73679 R76 2.61349 -0.00335 0.00014 -0.01489 -0.01475 2.59874 R77 2.91971 -0.00098 -0.00005 -0.00261 -0.00264 2.91707 R78 2.08143 -0.00136 0.00036 -0.01856 -0.01821 2.06323 R79 2.68741 0.00109 -0.00010 0.00670 0.00661 2.69402 R80 2.89752 -0.00135 0.00014 -0.01299 -0.01290 2.88462 R81 2.07401 -0.00139 0.00048 -0.02394 -0.02346 2.05054 R82 2.67483 0.00095 -0.00015 0.00822 0.00808 2.68290 R83 2.07481 -0.00071 0.00037 -0.01664 -0.01627 2.05853 R84 1.83693 0.00144 -0.00005 0.00539 0.00533 1.84227 R85 1.83404 -0.00001 -0.00006 0.00228 0.00222 1.83625 R86 1.84446 0.00117 -0.00008 0.00592 0.00584 1.85030 R87 2.55289 -0.00438 0.00024 -0.01986 -0.01961 2.53328 R88 2.30169 -0.00373 0.00023 -0.01461 -0.01439 2.28731 R89 2.71504 0.00204 -0.00012 0.01056 0.01043 2.72547 R90 2.06210 -0.00090 0.00040 -0.01845 -0.01806 2.04405 R91 2.06838 -0.00073 0.00033 -0.01497 -0.01464 2.05374 R92 2.06662 -0.00070 0.00034 -0.01540 -0.01506 2.05156 A1 2.15504 0.00041 -0.00002 0.00705 0.00694 2.16198 A2 2.11401 0.00148 -0.00006 0.02359 0.02354 2.13755 A3 2.01387 -0.00190 0.00008 -0.03034 -0.03026 1.98361 A4 1.94705 -0.00069 0.00005 -0.00217 -0.00220 1.94485 A5 1.97406 0.00041 0.00012 -0.00442 -0.00441 1.96965 A6 1.86915 0.00181 -0.00021 0.03229 0.03216 1.90131 A7 1.89664 -0.00020 0.00008 -0.00516 -0.00511 1.89153 A8 1.92514 -0.00068 0.00026 -0.00615 -0.00608 1.91906 A9 1.84915 -0.00066 -0.00031 -0.01475 -0.01504 1.83411 A10 1.95872 0.00003 -0.00002 -0.00680 -0.00712 1.95160 A11 1.87302 -0.00005 0.00007 -0.00191 -0.00185 1.87117 A12 1.93138 -0.00008 0.00008 -0.00010 0.00003 1.93141 A13 1.88131 -0.00062 0.00019 -0.00859 -0.00838 1.87293 A14 1.87945 -0.00007 -0.00013 0.00014 0.00011 1.87956 A15 1.94011 0.00080 -0.00019 0.01746 0.01724 1.95735 A16 1.96859 -0.00086 0.00005 -0.00689 -0.00714 1.96145 A17 1.85587 -0.00109 0.00028 -0.02414 -0.02384 1.83203 A18 1.95620 0.00081 -0.00029 0.01664 0.01645 1.97265 A19 1.91232 0.00059 -0.00004 0.00296 0.00276 1.91508 A20 1.94028 0.00034 0.00007 0.00346 0.00357 1.94385 A21 1.82234 0.00024 -0.00007 0.00753 0.00754 1.82988 A22 2.15256 -0.00112 0.00008 -0.01105 -0.01107 2.14149 A23 2.08408 -0.00080 0.00016 -0.00997 -0.00976 2.07432 A24 2.04648 0.00191 -0.00025 0.02104 0.02084 2.06733 A25 2.00429 0.00106 -0.00019 0.00706 0.00678 2.01107 A26 2.03797 -0.00113 -0.00009 -0.00983 -0.00992 2.02805 A27 1.86586 -0.00076 0.00005 -0.00872 -0.00867 1.85719 A28 1.88655 -0.00094 0.00001 -0.00768 -0.00767 1.87888 A29 2.10145 -0.00323 0.00069 -0.06697 -0.06649 2.03496 A30 2.10503 0.00125 0.00025 0.01176 0.01180 2.11682 A31 2.07605 0.00198 -0.00095 0.05652 0.05535 2.13140 A32 2.14136 -0.00005 -0.00007 -0.03010 -0.03017 2.11119 A33 1.94542 -0.00045 0.00000 -0.00503 -0.00503 1.94038 A34 1.83326 -0.00056 -0.00020 0.00463 0.00442 1.83768 A35 1.94590 -0.00022 -0.00022 0.00322 0.00299 1.94889 A36 1.90942 0.00003 0.00018 -0.00379 -0.00361 1.90581 A37 1.91112 0.00050 0.00013 -0.00323 -0.00310 1.90803 A38 1.91721 0.00067 0.00010 0.00451 0.00459 1.92180 A39 1.88785 -0.00046 0.00010 -0.00552 -0.00538 1.88247 A40 1.95813 -0.00121 0.00011 -0.01291 -0.01286 1.94527 A41 1.96486 0.00488 -0.00007 0.01833 0.01827 1.98313 A42 1.89235 0.00144 -0.00005 0.00733 0.00722 1.89957 A43 1.89086 -0.00112 0.00013 -0.00669 -0.00656 1.88431 A44 1.86767 -0.00360 -0.00022 -0.00056 -0.00067 1.86700 A45 1.89849 -0.00130 0.00015 0.00038 0.00050 1.89900 A46 1.95020 -0.00133 0.00025 -0.01311 -0.01303 1.93718 A47 2.01121 0.01383 0.00056 0.00351 0.00415 2.01536 A48 1.90933 0.00120 -0.00004 -0.00411 -0.00411 1.90522 A49 1.80404 -0.00291 -0.00001 -0.00047 -0.00048 1.80355 A50 1.88359 -0.00985 -0.00096 0.01437 0.01344 1.89703 A51 1.94113 0.00074 -0.00013 0.00611 0.00589 1.94702 A52 1.87905 -0.00033 0.00007 0.00466 0.00484 1.88390 A53 1.91430 0.00161 0.00014 -0.00503 -0.00496 1.90934 A54 1.89486 -0.00008 0.00021 -0.01855 -0.01835 1.87651 A55 1.89871 -0.00292 -0.00036 0.00503 0.00476 1.90347 A56 1.93599 0.00102 0.00007 0.00777 0.00783 1.94382 A57 1.95056 -0.00149 -0.00006 0.00012 -0.00019 1.95037 A58 1.85211 -0.00109 0.00034 -0.03224 -0.03203 1.82008 A59 1.96126 0.00149 -0.00037 0.02797 0.02776 1.98902 A60 1.90227 -0.00014 -0.00001 -0.00536 -0.00547 1.89680 A61 1.93630 0.00049 0.00030 -0.01223 -0.01202 1.92428 A62 1.85601 0.00074 -0.00020 0.02099 0.02098 1.87699 A63 1.91165 -0.00080 -0.00008 -0.00140 -0.00145 1.91019 A64 1.88216 -0.00006 0.00004 -0.00788 -0.00791 1.87426 A65 1.91863 -0.00022 0.00012 -0.00734 -0.00730 1.91133 A66 1.89597 0.00068 -0.00004 0.01357 0.01350 1.90947 A67 1.91446 0.00047 -0.00005 0.01193 0.01195 1.92640 A68 1.94045 -0.00009 0.00000 -0.00895 -0.00907 1.93139 A69 2.04298 0.00286 -0.00040 0.02882 0.02840 2.07138 A70 2.09142 -0.00660 -0.00020 -0.01702 -0.01722 2.07420 A71 1.86343 -0.00473 -0.00001 -0.01946 -0.01947 1.84396 A72 1.86657 -0.00129 0.00027 -0.01772 -0.01745 1.84912 A73 2.02727 -0.00430 0.00046 -0.02302 -0.02257 2.00471 A74 2.13426 0.00149 0.00034 -0.01248 -0.01215 2.12211 A75 2.12145 0.00280 -0.00080 0.03537 0.03456 2.15601 A76 1.95269 -0.00365 -0.00019 -0.00907 -0.00925 1.94343 A77 1.89454 0.00142 0.00001 -0.00176 -0.00182 1.89272 A78 1.90040 0.00166 0.00016 -0.00658 -0.00642 1.89398 A79 1.98518 -0.00840 -0.00034 -0.00661 -0.00699 1.97819 A80 1.91741 -0.00107 0.00001 0.00731 0.00730 1.92471 A81 1.85856 0.00179 0.00029 -0.01274 -0.01254 1.84603 A82 1.90693 0.00464 -0.00013 0.02070 0.02066 1.92759 A83 1.94325 0.00010 0.00011 -0.00243 -0.00238 1.94088 A84 1.99707 -0.00081 0.00016 -0.00844 -0.00849 1.98858 A85 1.85874 0.00044 -0.00008 0.01093 0.01077 1.86951 A86 1.84989 -0.00005 0.00001 -0.00727 -0.00721 1.84268 A87 1.93186 -0.00111 0.00038 -0.02187 -0.02140 1.91047 A88 1.88304 0.00143 -0.00059 0.02891 0.02829 1.91133 A89 1.98486 0.00088 -0.00003 0.00104 0.00096 1.98582 A90 1.87452 -0.00025 0.00001 -0.00281 -0.00282 1.87170 A91 1.93350 0.00017 0.00000 0.00517 0.00518 1.93868 A92 1.87711 -0.00065 0.00019 -0.01046 -0.01028 1.86684 A93 1.86807 -0.00073 -0.00011 -0.00186 -0.00193 1.86614 A94 1.92521 0.00060 -0.00006 0.00893 0.00885 1.93406 A95 1.98568 -0.00161 0.00000 -0.00609 -0.00627 1.97940 A96 1.84603 -0.00041 0.00027 -0.02487 -0.02462 1.82141 A97 1.94273 -0.00310 -0.00034 0.00475 0.00446 1.94719 A98 1.91170 -0.00021 -0.00007 -0.00076 -0.00110 1.91060 A99 1.93988 0.00444 0.00021 0.00635 0.00658 1.94646 A100 1.82843 0.00088 -0.00006 0.02123 0.02117 1.84960 A101 1.86177 -0.00473 -0.00006 -0.00672 -0.00677 1.85500 A102 1.92084 0.00804 0.00018 0.01914 0.01927 1.94011 A103 1.93417 -0.00276 -0.00009 -0.01560 -0.01597 1.91820 A104 1.89512 -0.00193 0.00002 -0.00200 -0.00204 1.89308 A105 1.92242 -0.00083 -0.00020 -0.01001 -0.01031 1.91211 A106 1.92805 0.00203 0.00014 0.01466 0.01491 1.94297 A107 1.99361 -0.00050 -0.00016 0.00387 0.00352 1.99713 A108 2.08473 0.00046 -0.00031 0.00803 0.00772 2.09245 A109 1.85711 0.00032 0.00012 -0.00202 -0.00190 1.85522 A110 1.86980 -0.00147 0.00012 -0.01344 -0.01332 1.85648 A111 1.96160 0.00168 0.00013 0.00524 0.00527 1.96687 A112 2.16776 -0.00581 0.00041 -0.03612 -0.03582 2.13194 A113 2.15041 0.00423 -0.00052 0.03290 0.03230 2.18271 A114 2.02499 -0.00147 0.00014 -0.01273 -0.01259 2.01240 A115 1.83165 0.00087 -0.00025 0.01531 0.01503 1.84668 A116 1.92839 -0.00023 -0.00007 0.00036 0.00027 1.92866 A117 1.92517 -0.00009 -0.00006 0.00126 0.00118 1.92635 A118 1.93617 -0.00017 0.00011 -0.00488 -0.00479 1.93138 A119 1.93461 -0.00024 0.00012 -0.00553 -0.00544 1.92917 A120 1.90713 -0.00012 0.00013 -0.00580 -0.00568 1.90146 A121 1.89776 -0.00052 0.00012 -0.01047 -0.01034 1.88742 A122 1.95885 0.00068 0.00007 0.00279 0.00286 1.96171 A123 1.96754 -0.00122 -0.00016 -0.00347 -0.00368 1.96385 A124 1.83833 -0.00005 -0.00012 0.00646 0.00631 1.84465 A125 1.88677 0.00065 0.00013 0.00144 0.00151 1.88828 A126 1.90872 0.00053 -0.00002 0.00374 0.00375 1.91246 A127 1.94587 -0.00046 0.00000 -0.00471 -0.00476 1.94111 A128 1.89824 0.00100 0.00015 0.00361 0.00370 1.90194 A129 1.96632 -0.00090 0.00024 -0.01094 -0.01088 1.95544 A130 1.91215 -0.00095 0.00017 -0.01834 -0.01820 1.89395 A131 1.86234 0.00039 0.00014 -0.00191 -0.00176 1.86058 A132 1.87721 0.00092 -0.00072 0.03300 0.03235 1.90956 A133 1.94765 -0.00013 -0.00015 0.00572 0.00560 1.95325 A134 1.90026 -0.00008 0.00004 -0.00486 -0.00486 1.89540 A135 1.87244 0.00050 -0.00005 0.00745 0.00743 1.87987 A136 1.89900 -0.00027 0.00016 -0.00773 -0.00754 1.89146 A137 1.92087 -0.00019 0.00005 -0.00562 -0.00563 1.91524 A138 1.92358 0.00018 -0.00006 0.00535 0.00527 1.92885 A139 1.92898 -0.00051 -0.00006 -0.00040 -0.00054 1.92844 A140 1.87835 -0.00057 0.00025 -0.01730 -0.01705 1.86130 A141 1.95898 -0.00028 -0.00010 -0.00035 -0.00042 1.95855 A142 1.89475 -0.00001 0.00002 -0.00351 -0.00361 1.89114 A143 1.96154 0.00076 0.00003 0.00360 0.00367 1.96521 A144 1.83596 0.00061 -0.00013 0.01753 0.01740 1.85336 A145 1.91373 -0.00005 -0.00020 0.01016 0.01007 1.92381 A146 1.89245 -0.00061 0.00014 -0.01416 -0.01414 1.87831 A147 1.92850 -0.00044 0.00015 -0.01473 -0.01467 1.91383 A148 1.88859 0.00108 -0.00007 0.01314 0.01299 1.90158 A149 1.92804 0.00007 -0.00007 0.00583 0.00575 1.93379 A150 1.91173 -0.00004 0.00005 -0.00002 -0.00012 1.91161 A151 2.02558 -0.00134 -0.00019 -0.00468 -0.00492 2.02067 A152 1.85562 0.00074 0.00024 -0.00278 -0.00255 1.85307 A153 1.86689 0.00002 -0.00006 0.00239 0.00234 1.86923 A154 1.90421 -0.00123 -0.00002 -0.01128 -0.01130 1.89291 A155 1.92947 0.00079 0.00019 -0.00236 -0.00217 1.92730 A156 2.20897 -0.00278 0.00041 -0.02765 -0.02724 2.18173 A157 2.14469 0.00199 -0.00060 0.02998 0.02938 2.17407 A158 2.02412 -0.00086 0.00015 -0.00975 -0.00960 2.01452 A159 1.83704 0.00087 -0.00024 0.01429 0.01403 1.85107 A160 1.93169 -0.00021 -0.00011 0.00210 0.00197 1.93366 A161 1.92639 -0.00027 -0.00005 -0.00061 -0.00067 1.92572 A162 1.93107 -0.00019 0.00013 -0.00535 -0.00525 1.92582 A163 1.93365 -0.00014 0.00011 -0.00439 -0.00430 1.92936 A164 1.90362 -0.00004 0.00014 -0.00549 -0.00536 1.89826 D1 -0.05717 -0.00031 -0.00003 -0.00386 -0.00378 -0.06095 D2 3.09619 -0.00045 -0.00002 -0.00514 -0.00504 3.09115 D3 3.11034 0.00002 0.00010 -0.01828 -0.01828 3.09206 D4 -0.01949 -0.00012 0.00011 -0.01956 -0.01954 -0.03902 D5 -0.40104 0.00085 -0.00011 0.01795 0.01791 -0.38313 D6 2.71600 0.00059 -0.00023 0.03232 0.03195 2.74795 D7 -2.35238 -0.00088 0.00048 -0.07015 -0.06955 -2.42193 D8 0.74988 -0.00072 0.00008 -0.02957 -0.02967 0.72021 D9 0.81315 -0.00061 0.00060 -0.08392 -0.08313 0.73002 D10 -2.36778 -0.00044 0.00020 -0.04333 -0.04325 -2.41103 D11 1.28294 -0.00129 0.00033 -0.04479 -0.04452 1.23842 D12 -0.78071 -0.00051 0.00006 -0.02917 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0.00613 0.00601 -0.97068 D211 -2.99456 -0.00054 0.00009 -0.00007 0.00027 -2.99430 D212 0.91274 -0.00158 0.00029 -0.06064 -0.06036 0.85237 D213 3.05371 -0.00244 0.00054 -0.07467 -0.07415 2.97956 D214 -1.17896 -0.00288 0.00044 -0.08039 -0.07991 -1.25887 D215 -0.57293 0.00019 -0.00001 0.00372 0.00373 -0.56920 D216 1.49343 -0.00044 0.00013 -0.01108 -0.01091 1.48251 D217 -2.77783 -0.00020 0.00007 -0.00047 -0.00039 -2.77822 D218 1.52417 -0.00016 0.00005 -0.00383 -0.00377 1.52039 D219 -2.69266 -0.00080 0.00019 -0.01862 -0.01842 -2.71108 D220 -0.68073 -0.00055 0.00013 -0.00802 -0.00789 -0.68862 D221 -2.64968 -0.00023 0.00011 -0.00556 -0.00543 -2.65511 D222 -0.58332 -0.00087 0.00025 -0.02036 -0.02007 -0.60339 D223 1.42861 -0.00062 0.00019 -0.00976 -0.00955 1.41906 D224 -3.08683 0.00043 -0.00002 0.00934 0.00933 -3.07749 D225 -0.96463 0.00048 -0.00020 0.01761 0.01742 -0.94721 D226 1.12989 0.00014 0.00000 0.00785 0.00783 1.13771 D227 -0.97699 -0.00080 0.00033 -0.02801 -0.02763 -1.00461 D228 1.09757 -0.00059 0.00013 -0.01643 -0.01633 1.08125 D229 -3.08275 0.00013 0.00003 -0.00142 -0.00139 -3.08414 D230 -3.03331 0.00019 0.00005 -0.00468 -0.00457 -3.03788 D231 -0.95875 0.00040 -0.00015 0.00690 0.00673 -0.95202 D232 1.14411 0.00112 -0.00025 0.02192 0.02167 1.16578 D233 1.22648 -0.00099 0.00018 -0.02603 -0.02579 1.20069 D234 -2.98215 -0.00078 -0.00002 -0.01445 -0.01449 -2.99664 D235 -0.87929 -0.00006 -0.00012 0.00057 0.00045 -0.87884 D236 1.27643 0.00022 -0.00023 0.01028 0.01004 1.28646 D237 -0.91074 0.00053 -0.00010 0.00824 0.00818 -0.90257 D238 -2.96925 -0.00024 -0.00006 -0.00014 -0.00023 -2.96948 D239 -3.09457 -0.00046 0.00006 -0.01385 -0.01376 -3.10833 D240 0.03643 -0.00057 0.00016 -0.01648 -0.01635 0.02007 D241 3.10344 0.00005 0.00000 0.00126 0.00125 3.10469 D242 -1.09285 0.00022 -0.00004 0.00440 0.00437 -1.08847 D243 1.01625 -0.00015 0.00003 -0.00152 -0.00150 1.01476 Item Value Threshold Converged? Maximum Force 0.014081 0.000450 NO RMS Force 0.002160 0.000300 NO Maximum Displacement 1.238092 0.001800 NO RMS Displacement 0.309874 0.001200 NO Predicted change in Energy=-1.391653D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:40:01 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.595927 -0.064212 -0.793407 2 6 0 5.455124 0.717709 -0.178551 3 6 0 5.431341 1.668801 -1.379775 4 6 0 6.857114 2.097684 -1.802192 5 6 0 7.897329 1.077165 -1.426763 6 1 0 4.900494 2.569324 -1.067988 7 1 0 6.812276 2.194583 -2.880532 8 1 0 8.925819 1.271469 -1.688261 9 1 0 5.741511 1.235787 0.732333 10 8 0 6.339218 -0.388490 -0.364341 11 8 0 4.185772 0.147860 -0.025089 12 8 0 4.818039 1.046283 -2.500048 13 1 0 3.921079 0.801632 -2.220850 14 8 0 7.212332 3.403099 -1.330829 15 1 0 7.408238 3.330459 -0.380604 16 6 0 8.630448 -1.109162 -0.475847 17 8 0 8.268707 -2.388317 -0.660393 18 8 0 9.723698 -0.804840 -0.076708 19 6 0 6.979774 -2.721973 -1.209389 20 1 0 6.761731 -2.123900 -2.092680 21 1 0 7.051727 -3.764118 -1.493994 22 1 0 6.186053 -2.587947 -0.479554 23 6 0 2.780369 0.287858 1.944381 24 6 0 1.341500 -0.720785 0.233180 25 6 0 1.928213 -2.030858 0.766519 26 6 0 3.470800 -1.924402 0.977306 27 6 0 3.913591 -0.464882 1.250057 28 1 0 2.532237 -0.252075 2.862482 29 1 0 1.752466 -2.802702 0.023852 30 1 0 3.660751 -2.516100 1.864517 31 1 0 4.807478 -0.444688 1.858703 32 1 0 1.785523 -0.506804 -0.735875 33 8 0 1.613108 0.355491 1.118015 34 8 0 -0.043903 -0.742809 -0.040963 35 8 0 1.308636 -2.355882 2.011666 36 1 0 0.669493 -3.060621 1.810591 37 8 0 4.235733 -2.479969 -0.078570 38 1 0 4.436173 -1.740659 -0.681962 39 6 0 3.143627 1.731987 2.327032 40 8 0 2.125740 2.586652 2.313148 41 8 0 4.265770 2.038336 2.641823 42 6 0 -1.908081 0.394690 0.900932 43 6 0 -3.525206 -0.774198 -0.420605 44 6 0 -3.314601 -1.876345 0.649830 45 6 0 -1.830000 -2.126290 1.003798 46 6 0 -0.968004 -0.806162 1.059351 47 1 0 -2.629624 0.378232 1.718479 48 1 0 -3.704077 -2.807052 0.236352 49 1 0 -1.860803 -2.577813 1.984886 50 1 0 -0.433789 -0.725682 1.992507 51 1 0 -3.438373 -1.180593 -1.426333 52 8 0 -2.579222 0.282456 -0.353345 53 8 0 -4.815492 -0.259836 -0.234637 54 8 0 -3.976418 -1.546433 1.857593 55 1 0 -4.930007 -1.503705 1.645132 56 8 0 -1.241429 -3.100515 0.141047 57 1 0 -0.980180 -2.627712 -0.668758 58 6 0 -1.194367 1.738824 1.004903 59 8 0 -1.660445 2.636913 0.137487 60 8 0 -0.347363 1.954117 1.838889 61 6 0 -1.055786 3.945690 0.219414 62 1 0 -1.539557 4.541753 -0.541754 63 1 0 -1.215193 4.377442 1.202978 64 1 0 0.011623 3.881328 0.031477 65 6 0 -7.073896 -0.354291 -1.167253 66 6 0 -7.192402 1.410790 0.503271 67 6 0 -6.095123 2.276068 -0.173511 68 6 0 -5.572710 1.629816 -1.474392 69 6 0 -5.603668 0.107598 -1.364718 70 1 0 -7.519559 -0.486660 -2.144310 71 1 0 -5.257682 2.380714 0.519162 72 1 0 -6.252794 1.929326 -2.265103 73 1 0 -5.178189 -0.331158 -2.266437 74 1 0 -6.764275 0.733704 1.229468 75 8 0 -7.868387 0.629371 -0.511544 76 8 0 -8.112781 2.178978 1.177030 77 1 0 -8.384422 2.881995 0.558660 78 8 0 -6.665310 3.549964 -0.464112 79 1 0 -5.990851 4.063135 -0.939474 80 8 0 -4.294105 2.124299 -1.843573 81 1 0 -3.626875 1.741024 -1.238087 82 6 0 -7.175317 -1.686874 -0.409298 83 8 0 -7.623813 -2.654271 -1.221748 84 8 0 -6.903966 -1.843026 0.759904 85 1 0 1.313129 2.170301 1.944988 86 6 0 -7.801214 -3.946647 -0.606609 87 1 0 -8.198202 -4.593065 -1.377674 88 1 0 -6.853646 -4.333009 -0.240606 89 1 0 -8.494552 -3.876292 0.225823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1271717 0.0228459 0.0211888 Leave Link 202 at Thu Mar 27 05:40:01 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7759.8801624258 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:40:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.10D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:40:04 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:40:04 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.006795 0.000647 -0.014566 Rot= 0.999998 0.001210 0.000646 -0.001285 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= -2856.85585433415 Leave Link 401 at Thu Mar 27 05:40:10 2014, MaxMem= 1048576000 cpu: 43.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.68954859236 DIIS: error= 5.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.68954859236 IErMin= 1 ErrMin= 5.25D-03 ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-01 BMatP= 1.41D-01 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.25D-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=7.61D-04 MaxDP=3.62D-02 OVMax= 4.93D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.60D-04 CP: 9.97D-01 E= -2856.93897311542 Delta-E= -0.249424523057 Rises=F Damp=F DIIS: error= 9.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93897311542 IErMin= 2 ErrMin= 9.11D-04 ErrMax= 9.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-03 BMatP= 1.41D-01 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.11D-03 Coeff-Com: -0.328D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.325D-01 0.103D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=1.14D-02 DE=-2.49D-01 OVMax= 1.55D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.64D-04 CP: 9.96D-01 1.06D+00 E= -2856.93594263040 Delta-E= 0.003030485017 Rises=F Damp=F DIIS: error= 1.77D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.93897311542 IErMin= 2 ErrMin= 9.11D-04 ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-03 BMatP= 3.97D-03 IDIUse=3 WtCom= 1.92D-01 WtEn= 8.08D-01 Coeff-Com: -0.456D-01 0.662D+00 0.383D+00 Coeff-En: 0.000D+00 0.641D+00 0.359D+00 Coeff: -0.876D-02 0.645D+00 0.364D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=9.88D-03 DE= 3.03D-03 OVMax= 1.26D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.41D-05 CP: 9.97D-01 1.08D+00 4.25D-01 E= -2856.94313044271 Delta-E= -0.007187812309 Rises=F Damp=F DIIS: error= 3.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94313044271 IErMin= 4 ErrMin= 3.45D-04 ErrMax= 3.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 3.97D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03 Coeff-Com: -0.210D-01 0.249D+00 0.197D+00 0.575D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D-01 0.248D+00 0.196D+00 0.577D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=2.64D-03 DE=-7.19D-03 OVMax= 3.26D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.94D-05 CP: 9.97D-01 1.08D+00 4.65D-01 7.09D-01 E= -2856.94330425580 Delta-E= -0.000173813090 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94330425580 IErMin= 5 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-05 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.645D-02 0.611D-01 0.706D-01 0.382D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.221D+00 0.779D+00 Coeff: -0.644D-02 0.610D-01 0.705D-01 0.382D+00 0.493D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=8.22D-04 DE=-1.74D-04 OVMax= 1.09D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 5.35D-06 CP: 9.97D-01 1.08D+00 4.72D-01 8.06D-01 6.14D-01 E= -2856.94336534747 Delta-E= -0.000061091665 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94336534747 IErMin= 6 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 8.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-03 0.293D-02 0.124D-01 0.110D+00 0.212D+00 0.663D+00 Coeff: -0.851D-03 0.293D-02 0.124D-01 0.110D+00 0.212D+00 0.663D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.50D-04 DE=-6.11D-05 OVMax= 2.81D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.94335014420 Delta-E= 0.000015203268 Rises=F Damp=F DIIS: error= 6.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94335014420 IErMin= 1 ErrMin= 6.66D-05 ErrMax= 6.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-06 BMatP= 7.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.50D-04 DE= 1.52D-05 OVMax= 4.35D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 E= -2856.94335550507 Delta-E= -0.000005360873 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94335550507 IErMin= 2 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 7.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D+00 0.799D+00 Coeff: 0.201D+00 0.799D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=3.15D-04 DE=-5.36D-06 OVMax= 7.12D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.74D-06 CP: 1.00D+00 9.98D-01 E= -2856.94335476106 Delta-E= 0.000000744009 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94335550507 IErMin= 2 ErrMin= 2.26D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02 0.566D+00 0.433D+00 Coeff: 0.162D-02 0.566D+00 0.433D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=2.12D-04 DE= 7.44D-07 OVMax= 4.99D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.04D-07 CP: 1.00D+00 1.01D+00 4.17D-01 E= -2856.94335651064 Delta-E= -0.000001749577 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94335651064 IErMin= 4 ErrMin= 8.34D-06 ErrMax= 8.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-08 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-02 0.336D+00 0.277D+00 0.392D+00 Coeff: -0.499D-02 0.336D+00 0.277D+00 0.392D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=3.62D-05 DE=-1.75D-06 OVMax= 6.19D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.01D+00 4.43D-01 4.70D-01 E= -2856.94335657071 Delta-E= -0.000000060067 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94335657071 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 7.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.169D+00 0.141D+00 0.224D+00 0.469D+00 Coeff: -0.289D-02 0.169D+00 0.141D+00 0.224D+00 0.469D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=9.38D-06 DE=-6.01D-08 OVMax= 1.09D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 1.01D+00 4.43D-01 4.77D-01 7.81D-01 E= -2856.94335657196 Delta-E= -0.000000001255 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94335657196 IErMin= 6 ErrMin= 5.06D-07 ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-03 0.290D-01 0.246D-01 0.488D-01 0.258D+00 0.640D+00 Coeff: -0.637D-03 0.290D-01 0.246D-01 0.488D-01 0.258D+00 0.640D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=2.83D-06 DE=-1.26D-09 OVMax= 5.14D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.01D+00 4.42D-01 4.85D-01 8.38D-01 CP: 7.89D-01 E= -2856.94335657204 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94335657204 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-04-0.220D-02-0.151D-02 0.340D-02 0.101D+00 0.387D+00 Coeff-Com: 0.512D+00 Coeff: -0.480D-04-0.220D-02-0.151D-02 0.340D-02 0.101D+00 0.387D+00 Coeff: 0.512D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=8.24D-09 MaxDP=9.35D-07 DE=-7.46D-11 OVMax= 2.16D-06 SCF Done: E(RB3LYP) = -2856.94335657 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0084 KE= 2.833062388700D+03 PE=-2.221102542382D+04 EE= 8.761139516126D+03 Leave Link 502 at Thu Mar 27 05:43:23 2014, MaxMem= 1048576000 cpu: 1537.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:43:23 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 05:43:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:44:18 2014, MaxMem= 1048576000 cpu: 433.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.27909347D+00-1.27999032D+00-1.58417395D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003932670 0.003609353 -0.001108406 2 6 -0.001035119 -0.003254549 -0.003414326 3 6 0.002206167 -0.003549149 0.000561610 4 6 0.004121126 -0.000264494 0.008292924 5 6 -0.005911958 0.000746159 0.001224409 6 1 -0.004200968 0.004333815 -0.000455998 7 1 0.000516996 0.002013345 -0.007650122 8 1 0.003453949 0.000554700 -0.001303504 9 1 0.003328359 0.005262330 0.004904851 10 8 -0.001616518 0.008691233 0.002070392 11 8 -0.004843127 0.006156194 -0.000280231 12 8 0.000648976 0.000028236 0.001252897 13 1 0.000233341 -0.000742739 -0.000409875 14 8 -0.003148681 -0.003167274 0.001727060 15 1 0.000606582 -0.000087239 -0.001600020 16 6 -0.013571065 0.001903362 -0.002980290 17 8 0.003580518 -0.002295956 0.002942146 18 8 0.011658257 -0.001122392 0.001262175 19 6 0.001796473 -0.005978939 -0.001213206 20 1 0.000404779 0.001290455 -0.004151169 21 1 0.002216821 -0.006016861 -0.001751995 22 1 0.006980963 -0.005404233 0.000038995 23 6 -0.001220018 -0.001905326 -0.005468408 24 6 0.000602143 -0.000916009 0.005606987 25 6 0.001662649 0.004649060 -0.001835079 26 6 -0.001420618 0.003905747 -0.002303588 27 6 -0.006845324 -0.000657223 -0.002608961 28 1 0.000006372 -0.002086994 0.004789834 29 1 -0.000909636 -0.005628679 -0.003363012 30 1 0.002782416 -0.004190324 0.005876173 31 1 0.005288331 0.000324073 0.004296478 32 1 0.002107719 0.001233577 -0.006514859 33 8 0.001743035 -0.001971330 -0.003658099 34 8 0.000435338 -0.003857318 0.000172396 35 8 0.000505465 -0.007407414 -0.002255656 36 1 -0.000548559 0.001627128 0.002296424 37 8 -0.013478274 0.000753724 0.002146712 38 1 -0.001054647 0.000241683 0.000374792 39 6 -0.011282015 -0.004019006 -0.005944883 40 8 0.009568928 0.003004479 -0.000015741 41 8 0.011931431 0.003130539 0.004132923 42 6 0.001177278 0.001048303 -0.001572423 43 6 -0.001976618 0.002924729 0.004071660 44 6 0.002230940 0.005054171 0.000256996 45 6 0.004057019 0.002879851 -0.011038989 46 6 -0.004383661 0.006250457 -0.002976355 47 1 -0.004280579 -0.000581130 0.004460060 48 1 -0.001880013 -0.004957600 -0.001732838 49 1 0.001388679 -0.002868969 0.007922640 50 1 0.002687636 -0.001022972 0.005758558 51 1 0.002195866 -0.002584168 -0.005245984 52 8 0.001507321 0.000286409 -0.000445435 53 8 -0.000947438 -0.008218710 0.004552113 54 8 -0.001434871 -0.001085476 -0.001309088 55 1 0.000537411 0.002158216 0.001240832 56 8 -0.000351731 0.003837594 0.002334314 57 1 0.003047946 0.000365556 0.001863443 58 6 -0.011679949 -0.008212567 -0.011247657 59 8 0.002411053 0.001616026 0.000718102 60 8 -0.004374603 0.005559221 0.008867220 61 6 -0.000135367 -0.001313166 0.000601671 62 1 -0.003231929 0.001968145 -0.004380229 63 1 -0.001235185 0.001032677 0.004364389 64 1 0.004457250 -0.000891839 -0.001069875 65 6 0.003463610 0.004597135 0.009359808 66 6 0.001997519 0.003354405 -0.004489584 67 6 -0.001731454 -0.000773521 -0.003976198 68 6 0.004244082 -0.000136396 0.002200810 69 6 -0.001098789 0.004931296 0.003278524 70 1 -0.003116486 -0.000480179 -0.006740918 71 1 0.002733575 0.001042222 0.003726364 72 1 -0.003917583 0.002023713 -0.005584536 73 1 0.000466321 -0.003878566 -0.004471387 74 1 0.004743956 -0.004271180 0.004130126 75 8 -0.002044918 -0.000159878 -0.000595353 76 8 -0.005477370 -0.001444322 -0.004215300 77 1 0.001641210 0.001956614 0.002323421 78 8 0.000668938 0.000101217 0.000740583 79 1 -0.000819137 -0.001157076 0.000251048 80 8 -0.002722774 -0.000204186 0.000291339 81 1 -0.000413871 0.001744646 0.000072565 82 6 0.000827256 0.007684378 -0.007683023 83 8 -0.000488257 -0.004085942 0.001151448 84 8 0.000783860 -0.004308847 0.007686415 85 1 -0.000694164 0.001239808 0.003197014 86 6 0.000710938 0.001975128 0.000098637 87 1 -0.002015400 -0.002285700 -0.004857713 88 1 0.004388790 -0.000685412 0.001076972 89 1 -0.003149583 0.001040144 0.003353064 ------------------------------------------------------------------- Cartesian Forces: Max 0.013571065 RMS 0.003991532 Leave Link 716 at Thu Mar 27 05:44:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.063988102 RMS 0.007886362 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 = .78864D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 DE= 9.22D-03 DEPred=-1.39D-02 R=-6.62D-01 Trust test=-6.62D-01 RLast= 6.47D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61234. Iteration 1 RMS(Cart)= 0.18534782 RMS(Int)= 0.00302743 Iteration 2 RMS(Cart)= 0.01184313 RMS(Int)= 0.00002167 Iteration 3 RMS(Cart)= 0.00003737 RMS(Int)= 0.00001977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001977 ITry= 1 IFail=0 DXMaxC= 7.39D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53162 -0.00043 -0.00181 0.00000 -0.00182 2.52979 R2 2.58317 0.01859 0.01323 0.00000 0.01322 2.59639 R3 2.84277 0.02000 -0.00838 0.00000 -0.00838 2.83439 R4 2.89571 -0.00077 0.00386 0.00000 0.00387 2.89958 R5 2.05288 0.00750 0.01221 0.00000 0.01221 2.06509 R6 2.69895 0.01924 0.01404 0.00000 0.01404 2.71298 R7 2.64530 0.01347 0.01463 0.00000 0.01463 2.65993 R8 2.92463 -0.00455 -0.00056 0.00000 -0.00055 2.92408 R9 2.06140 0.00549 0.01182 0.00000 0.01182 2.07322 R10 2.68493 -0.00073 -0.00095 0.00000 -0.00095 2.68398 R11 2.84368 -0.00716 -0.00792 0.00000 -0.00792 2.83576 R12 2.04773 0.00777 0.01656 0.00000 0.01656 2.06429 R13 2.70731 -0.00356 -0.00521 0.00000 -0.00521 2.70209 R14 2.03874 0.00371 0.00706 0.00000 0.00706 2.04580 R15 2.72247 0.00508 -0.00121 0.00000 -0.00121 2.72126 R16 1.83444 -0.00015 -0.00110 0.00000 -0.00110 1.83333 R17 1.83856 -0.00144 -0.00208 0.00000 -0.00208 1.83648 R18 2.53614 0.01408 0.01779 0.00000 0.01779 2.55394 R19 2.27327 0.01073 0.01190 0.00000 0.01190 2.28517 R20 2.72152 -0.00378 -0.00094 0.00000 -0.00094 2.72057 R21 2.05749 0.00399 0.00802 0.00000 0.00802 2.06551 R22 2.04601 0.00640 0.01163 0.00000 0.01163 2.05764 R23 2.05330 -0.00574 0.00637 0.00000 0.00637 2.05968 R24 2.88633 -0.00444 0.00523 0.00000 0.00524 2.89157 R25 2.06664 0.00505 0.01229 0.00000 0.01229 2.07894 R26 2.70565 0.01251 -0.00067 0.00000 -0.00068 2.70497 R27 2.90544 0.00575 -0.01648 0.00000 -0.01648 2.88896 R28 2.89380 0.00179 0.00431 0.00000 0.00431 2.89811 R29 2.05452 0.00691 0.01414 0.00000 0.01414 2.06865 R30 2.68253 0.00564 0.00312 0.00000 0.00310 2.68563 R31 2.66912 0.00919 0.00427 0.00000 0.00427 2.67339 R32 2.94903 -0.00461 0.00030 0.00000 0.00030 2.94933 R33 2.05119 0.00645 0.01106 0.00000 0.01106 2.06225 R34 2.69901 0.00137 -0.00204 0.00000 -0.00204 2.69697 R35 2.92795 0.00037 -0.00156 0.00000 -0.00155 2.92640 R36 2.04696 0.00759 0.01442 0.00000 0.01442 2.06138 R37 2.67825 -0.01012 -0.00462 0.00000 -0.00462 2.67363 R38 2.04396 0.00679 0.01333 0.00000 0.01333 2.05729 R39 2.71797 0.00870 -0.00227 0.00000 -0.00227 2.71570 R40 1.83760 -0.00130 -0.00283 0.00000 -0.00283 1.83477 R41 1.84269 -0.00027 -0.00223 0.00000 -0.00223 1.84046 R42 2.51180 -0.00410 0.01173 0.00000 0.01173 2.52353 R43 2.27722 0.01299 0.01250 0.00000 0.01250 2.28972 R44 1.86042 -0.00115 -0.00129 0.00000 -0.00129 1.85914 R45 2.89744 0.01464 0.00167 0.00000 0.00167 2.89912 R46 2.06082 0.00618 0.01416 0.00000 0.01416 2.07498 R47 2.69658 0.00217 0.00169 0.00000 0.00170 2.69827 R48 2.88262 -0.00681 -0.01045 0.00000 -0.01045 2.87216 R49 2.93055 -0.00500 -0.00043 0.00000 -0.00045 2.93010 R50 2.05640 0.00599 0.01134 0.00000 0.01134 2.06774 R51 2.68310 -0.00034 0.00596 0.00000 0.00595 2.68904 R52 2.64831 0.00078 0.01533 0.00000 0.01533 2.66364 R53 2.92255 -0.00223 -0.00072 0.00000 -0.00072 2.92183 R54 2.06047 0.00556 0.01156 0.00000 0.01156 2.07203 R55 2.67617 0.00061 -0.00114 0.00000 -0.00114 2.67503 R56 2.98126 -0.00591 -0.01135 0.00000 -0.01133 2.96992 R57 2.04174 0.00835 0.01619 0.00000 0.01619 2.05793 R58 2.69898 -0.00429 -0.00532 0.00000 -0.00532 2.69367 R59 2.03761 0.00624 0.01301 0.00000 0.01301 2.05062 R60 2.69464 0.00417 0.00466 0.00000 0.00466 2.69930 R61 1.84797 -0.00070 -0.00225 0.00000 -0.00225 1.84572 R62 1.83953 -0.00056 -0.00238 0.00000 -0.00238 1.83714 R63 2.51852 0.00069 0.01284 0.00000 0.01284 2.53136 R64 2.28282 0.00404 0.00899 0.00000 0.00899 2.29181 R65 2.72882 0.00063 -0.00601 0.00000 -0.00601 2.72281 R66 2.04292 0.00562 0.01122 0.00000 0.01122 2.05414 R67 2.05209 0.00454 0.00906 0.00000 0.00906 2.06115 R68 2.05174 0.00462 0.00896 0.00000 0.00896 2.06071 R69 2.93602 -0.00176 0.00083 0.00000 0.00083 2.93685 R70 2.04473 0.00743 0.01600 0.00000 0.01600 2.06073 R71 2.69162 -0.00243 -0.00117 0.00000 -0.00117 2.69045 R72 2.90340 0.00093 -0.00982 0.00000 -0.00982 2.89358 R73 2.93411 -0.00133 -0.00266 0.00000 -0.00267 2.93144 R74 2.04327 0.00733 0.01412 0.00000 0.01412 2.05739 R75 2.73679 -0.00131 -0.00071 0.00000 -0.00070 2.73609 R76 2.59874 0.00192 0.00903 0.00000 0.00903 2.60777 R77 2.91707 0.00002 0.00162 0.00000 0.00161 2.91868 R78 2.06323 0.00456 0.01115 0.00000 0.01115 2.07438 R79 2.69402 -0.00109 -0.00405 0.00000 -0.00405 2.68997 R80 2.88462 0.00395 0.00790 0.00000 0.00791 2.89254 R81 2.05054 0.00708 0.01437 0.00000 0.01437 2.06491 R82 2.68290 -0.00238 -0.00495 0.00000 -0.00495 2.67796 R83 2.05853 0.00545 0.00996 0.00000 0.00996 2.06850 R84 1.84227 -0.00052 -0.00327 0.00000 -0.00327 1.83900 R85 1.83625 -0.00130 -0.00136 0.00000 -0.00136 1.83490 R86 1.85030 -0.00092 -0.00358 0.00000 -0.00358 1.84672 R87 2.53328 0.00260 0.01201 0.00000 0.01201 2.54529 R88 2.28731 0.00816 0.00881 0.00000 0.00881 2.29612 R89 2.72547 -0.00016 -0.00639 0.00000 -0.00639 2.71908 R90 2.04405 0.00557 0.01106 0.00000 0.01106 2.05510 R91 2.05374 0.00443 0.00897 0.00000 0.00897 2.06271 R92 2.05156 0.00465 0.00922 0.00000 0.00922 2.06078 A1 2.16198 -0.00852 -0.00425 0.00000 -0.00423 2.15775 A2 2.13755 -0.03429 -0.01441 0.00000 -0.01441 2.12313 A3 1.98361 0.04275 0.01853 0.00000 0.01853 2.00214 A4 1.94485 0.00139 0.00135 0.00000 0.00137 1.94622 A5 1.96965 -0.00127 0.00270 0.00000 0.00273 1.97238 A6 1.90131 -0.01929 -0.01969 0.00000 -0.01971 1.88160 A7 1.89153 -0.00305 0.00313 0.00000 0.00313 1.89466 A8 1.91906 -0.00093 0.00372 0.00000 0.00377 1.92283 A9 1.83411 0.02441 0.00921 0.00000 0.00920 1.84331 A10 1.95160 0.00111 0.00436 0.00000 0.00443 1.95603 A11 1.87117 0.00126 0.00113 0.00000 0.00113 1.87231 A12 1.93141 -0.00226 -0.00002 0.00000 -0.00003 1.93138 A13 1.87293 -0.00408 0.00513 0.00000 0.00513 1.87806 A14 1.87956 0.00384 -0.00007 0.00000 -0.00009 1.87947 A15 1.95735 0.00006 -0.01056 0.00000 -0.01055 1.94681 A16 1.96145 0.00320 0.00437 0.00000 0.00444 1.96589 A17 1.83203 0.00208 0.01460 0.00000 0.01460 1.84663 A18 1.97265 -0.00505 -0.01007 0.00000 -0.01010 1.96255 A19 1.91508 0.00003 -0.00169 0.00000 -0.00165 1.91343 A20 1.94385 -0.00056 -0.00219 0.00000 -0.00220 1.94166 A21 1.82988 0.00037 -0.00462 0.00000 -0.00464 1.82524 A22 2.14149 0.00827 0.00678 0.00000 0.00680 2.14830 A23 2.07432 -0.00407 0.00598 0.00000 0.00597 2.08029 A24 2.06733 -0.00420 -0.01276 0.00000 -0.01278 2.05455 A25 2.01107 -0.00365 -0.00415 0.00000 -0.00413 2.00694 A26 2.02805 0.01149 0.00607 0.00000 0.00607 2.03413 A27 1.85719 0.00113 0.00531 0.00000 0.00531 1.86250 A28 1.87888 -0.00004 0.00470 0.00000 0.00470 1.88358 A29 2.03496 0.06399 0.04071 0.00000 0.04077 2.07573 A30 2.11682 -0.02735 -0.00722 0.00000 -0.00717 2.10965 A31 2.13140 -0.03663 -0.03389 0.00000 -0.03384 2.09756 A32 2.11119 0.05431 0.01848 0.00000 0.01848 2.12966 A33 1.94038 0.00192 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0.01734 -1.90056 D163 0.11545 0.00272 0.01648 0.00000 0.01645 0.13190 D164 2.22048 0.00520 0.01944 0.00000 0.01945 2.23992 D165 2.33922 -0.00468 -0.00440 0.00000 -0.00442 2.33479 D166 -1.91062 0.00067 -0.00530 0.00000 -0.00531 -1.91593 D167 0.19441 0.00316 -0.00233 0.00000 -0.00232 0.19209 D168 0.29807 -0.00106 0.01340 0.00000 0.01339 0.31146 D169 2.33142 0.00429 0.01251 0.00000 0.01251 2.34392 D170 -1.84674 0.00678 0.01548 0.00000 0.01550 -1.83124 D171 1.44172 0.00365 -0.04610 0.00000 -0.04609 1.39563 D172 -0.79165 -0.00095 -0.04583 0.00000 -0.04585 -0.83750 D173 -2.86947 0.00357 -0.03680 0.00000 -0.03679 -2.90626 D174 2.41250 0.00014 -0.07189 0.00000 -0.07190 2.34061 D175 -1.79903 -0.00079 -0.07987 0.00000 -0.07983 -1.87887 D176 0.27908 0.00251 -0.06932 0.00000 -0.06935 0.20973 D177 3.10515 -0.00254 0.00113 0.00000 0.00102 3.10617 D178 0.02466 0.00212 0.01603 0.00000 0.01613 0.04079 D179 3.13994 0.00001 -0.00009 0.00000 -0.00009 3.13985 D180 -1.05190 -0.00025 -0.00209 0.00000 -0.00209 -1.05399 D181 1.05248 0.00025 0.00168 0.00000 0.00169 1.05417 D182 -2.69471 0.00249 -0.00990 0.00000 -0.00990 -2.70461 D183 1.53112 -0.00100 -0.01214 0.00000 -0.01214 1.51898 D184 -0.57310 -0.00031 -0.00506 0.00000 -0.00505 -0.57816 D185 1.55892 0.00247 -0.00809 0.00000 -0.00810 1.55081 D186 -0.49844 -0.00102 -0.01033 0.00000 -0.01034 -0.50878 D187 -2.60266 -0.00033 -0.00325 0.00000 -0.00326 -2.60592 D188 -0.61013 0.00212 -0.00542 0.00000 -0.00543 -0.61555 D189 -2.66749 -0.00137 -0.00765 0.00000 -0.00766 -2.67515 D190 1.51148 -0.00068 -0.00057 0.00000 -0.00058 1.51090 D191 -0.61768 0.00135 0.00546 0.00000 0.00544 -0.61224 D192 -2.67275 0.00063 0.00113 0.00000 0.00112 -2.67163 D193 1.57953 -0.00012 0.00537 0.00000 0.00536 1.58488 D194 -1.94997 0.00094 -0.00724 0.00000 -0.00724 -1.95721 D195 1.20488 0.00079 -0.00858 0.00000 -0.00858 1.19630 D196 0.13411 0.00015 0.00142 0.00000 0.00142 0.13553 D197 -2.99422 0.00000 0.00008 0.00000 0.00008 -2.99414 D198 2.13724 -0.00034 -0.00484 0.00000 -0.00485 2.13239 D199 -0.99110 -0.00049 -0.00618 0.00000 -0.00618 -0.99728 D200 1.61102 -0.00028 0.01042 0.00000 0.01042 1.62144 D201 -0.47626 -0.00078 0.00486 0.00000 0.00487 -0.47140 D202 -2.56559 -0.00012 0.00965 0.00000 0.00965 -2.55594 D203 -0.47611 -0.00107 -0.00376 0.00000 -0.00376 -0.47987 D204 -2.56339 -0.00156 -0.00932 0.00000 -0.00932 -2.57271 D205 1.63047 -0.00090 -0.00453 0.00000 -0.00454 1.62593 D206 -2.59175 0.00122 0.01837 0.00000 0.01836 -2.57339 D207 1.60415 0.00073 0.01281 0.00000 0.01280 1.61696 D208 -0.48517 0.00138 0.01760 0.00000 0.01758 -0.46759 D209 1.14547 0.00054 0.00534 0.00000 0.00535 1.15082 D210 -0.97068 0.00074 -0.00368 0.00000 -0.00367 -0.97434 D211 -2.99430 0.00070 -0.00016 0.00000 -0.00022 -2.99452 D212 0.85237 -0.00194 0.03696 0.00000 0.03697 0.88934 D213 2.97956 -0.00170 0.04540 0.00000 0.04541 3.02497 D214 -1.25887 -0.00192 0.04893 0.00000 0.04893 -1.20994 D215 -0.56920 0.00030 -0.00228 0.00000 -0.00229 -0.57149 D216 1.48251 -0.00025 0.00668 0.00000 0.00667 1.48919 D217 -2.77822 -0.00164 0.00024 0.00000 0.00023 -2.77798 D218 1.52039 0.00060 0.00231 0.00000 0.00231 1.52270 D219 -2.71108 0.00005 0.01128 0.00000 0.01127 -2.69980 D220 -0.68862 -0.00134 0.00483 0.00000 0.00483 -0.68379 D221 -2.65511 0.00095 0.00332 0.00000 0.00332 -2.65179 D222 -0.60339 0.00041 0.01229 0.00000 0.01228 -0.59111 D223 1.41906 -0.00099 0.00585 0.00000 0.00584 1.42491 D224 -3.07749 0.00031 -0.00571 0.00000 -0.00572 -3.08321 D225 -0.94721 -0.00017 -0.01067 0.00000 -0.01067 -0.95788 D226 1.13771 0.00069 -0.00479 0.00000 -0.00479 1.13293 D227 -1.00461 0.00251 0.01692 0.00000 0.01690 -0.98771 D228 1.08125 0.00014 0.01000 0.00000 0.01000 1.09125 D229 -3.08414 -0.00046 0.00085 0.00000 0.00085 -3.08329 D230 -3.03788 0.00184 0.00280 0.00000 0.00279 -3.03509 D231 -0.95202 -0.00053 -0.00412 0.00000 -0.00412 -0.95614 D232 1.16578 -0.00112 -0.01327 0.00000 -0.01327 1.15251 D233 1.20069 0.00163 0.01579 0.00000 0.01578 1.21647 D234 -2.99664 -0.00074 0.00887 0.00000 0.00888 -2.98776 D235 -0.87884 -0.00134 -0.00027 0.00000 -0.00027 -0.87912 D236 1.28646 -0.00094 -0.00615 0.00000 -0.00614 1.28032 D237 -0.90257 -0.00064 -0.00501 0.00000 -0.00502 -0.90758 D238 -2.96948 -0.00095 0.00014 0.00000 0.00015 -2.96933 D239 -3.10833 -0.00033 0.00842 0.00000 0.00841 -3.09992 D240 0.02007 -0.00010 0.01001 0.00000 0.01002 0.03010 D241 3.10469 0.00011 -0.00077 0.00000 -0.00076 3.10393 D242 -1.08847 -0.00016 -0.00268 0.00000 -0.00268 -1.09116 D243 1.01476 0.00018 0.00092 0.00000 0.00092 1.01568 Item Value Threshold Converged? Maximum Force 0.063988 0.000450 NO RMS Force 0.007886 0.000300 NO Maximum Displacement 0.738963 0.001800 NO RMS Displacement 0.190650 0.001200 NO Predicted change in Energy=-6.979419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:44:18 2014, MaxMem= 1048576000 cpu: 2.8 (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 7.622875 -0.182422 -0.849203 2 6 0 5.502634 0.607264 -0.144663 3 6 0 5.457808 1.602184 -1.311921 4 6 0 6.874156 2.009310 -1.783634 5 6 0 7.910289 0.972556 -1.462031 6 1 0 4.955851 2.507727 -0.949070 7 1 0 6.802853 2.133314 -2.866603 8 1 0 8.933005 1.175482 -1.753367 9 1 0 5.817009 1.091834 0.783009 10 8 0 6.369097 -0.510221 -0.392773 11 8 0 4.213915 0.061424 0.005448 12 8 0 4.777745 1.039126 -2.424453 13 1 0 3.883383 0.816712 -2.121375 14 8 0 7.261889 3.297336 -1.298636 15 1 0 7.476116 3.209425 -0.354805 16 6 0 8.676256 -1.217369 -0.586608 17 8 0 8.391183 -2.516227 -0.827891 18 8 0 9.773136 -0.899390 -0.189057 19 6 0 7.119857 -2.932663 -1.359816 20 1 0 6.824192 -2.316396 -2.212744 21 1 0 7.272875 -3.958204 -1.692162 22 1 0 6.338222 -2.900386 -0.600896 23 6 0 2.867707 0.203022 2.018788 24 6 0 1.338344 -0.602467 0.295071 25 6 0 1.829067 -1.982829 0.748675 26 6 0 3.377802 -2.000384 0.940908 27 6 0 3.932847 -0.590017 1.258567 28 1 0 2.593177 -0.369422 2.917241 29 1 0 1.575278 -2.700122 -0.033635 30 1 0 3.556108 -2.651036 1.798104 31 1 0 4.842936 -0.653978 1.852577 32 1 0 1.788446 -0.369624 -0.675251 33 8 0 1.690369 0.407607 1.230789 34 8 0 -0.050330 -0.506835 0.042460 35 8 0 1.205991 -2.329220 1.985045 36 1 0 0.535477 -2.999166 1.774642 37 8 0 4.064287 -2.571941 -0.156262 38 1 0 4.289289 -1.838069 -0.755718 39 6 0 3.353977 1.582924 2.462126 40 8 0 2.412005 2.524635 2.557755 41 8 0 4.515078 1.798219 2.733471 42 6 0 -1.949420 0.623739 0.930123 43 6 0 -3.500788 -0.655015 -0.371550 44 6 0 -3.272222 -1.706749 0.744601 45 6 0 -1.787662 -1.883640 1.138846 46 6 0 -0.972711 -0.539837 1.143975 47 1 0 -2.687714 0.612976 1.742822 48 1 0 -3.625547 -2.671565 0.361792 49 1 0 -1.806646 -2.301353 2.144377 50 1 0 -0.445878 -0.412275 2.084032 51 1 0 -3.380508 -1.097533 -1.365025 52 8 0 -2.603539 0.448537 -0.326949 53 8 0 -4.814592 -0.170639 -0.210020 54 8 0 -3.973699 -1.353680 1.922349 55 1 0 -4.922724 -1.367035 1.691820 56 8 0 -1.149991 -2.872663 0.334452 57 1 0 -0.925171 -2.446698 -0.510020 58 6 0 -1.286561 1.990654 0.977122 59 8 0 -1.782907 2.833046 0.061495 60 8 0 -0.460590 2.304053 1.808010 61 6 0 -1.234872 4.165534 0.074763 62 1 0 -1.748289 4.694411 -0.724156 63 1 0 -1.418441 4.644386 1.037395 64 1 0 -0.160680 4.135263 -0.110550 65 6 0 -7.025208 -0.445298 -1.211252 66 6 0 -7.335170 1.273127 0.485293 67 6 0 -6.313822 2.248629 -0.156289 68 6 0 -5.709913 1.670870 -1.455125 69 6 0 -5.596456 0.147235 -1.362406 70 1 0 -7.444312 -0.596356 -2.206595 71 1 0 -5.500655 2.429124 0.558661 72 1 0 -6.395584 1.918281 -2.269154 73 1 0 -5.112774 -0.239353 -2.265043 74 1 0 -6.859762 0.629836 1.223859 75 8 0 -7.915678 0.452090 -0.556461 76 8 0 -8.357371 1.933951 1.135481 77 1 0 -8.707977 2.584096 0.501902 78 8 0 -7.002187 3.462087 -0.439038 79 1 0 -6.371958 4.048191 -0.888599 80 8 0 -4.479070 2.285997 -1.794029 81 1 0 -3.787603 1.967440 -1.181329 82 6 0 -7.031081 -1.791792 -0.482177 83 8 0 -7.384194 -2.782384 -1.323722 84 8 0 -6.771235 -1.968813 0.691491 85 1 0 1.539790 2.199822 2.238969 86 6 0 -7.478370 -4.094448 -0.740641 87 1 0 -7.807160 -4.748353 -1.545000 88 1 0 -6.508704 -4.417182 -0.357177 89 1 0 -8.200534 -4.095548 0.076491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244860 0.0225315 0.0209437 Leave Link 202 at Thu Mar 27 05:44:18 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7717.4126872165 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:44:18 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:44:21 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:44:21 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.002124 0.000665 -0.005725 Rot= 1.000000 0.000407 0.000226 -0.000511 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.004684 -0.000018 0.008836 Rot= 0.999999 -0.000794 -0.000413 0.000769 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.88D-01 Max alpha theta= 4.978 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 05:44:24 2014, MaxMem= 1048576000 cpu: 27.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.95580443725 DIIS: error= 3.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95580443725 IErMin= 1 ErrMin= 3.02D-04 ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.435 Goal= None Shift= 0.000 RMSDP=5.62D-05 MaxDP=5.34D-03 OVMax= 3.27D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.61D-05 CP: 1.00D+00 E= -2856.95604578285 Delta-E= -0.000241345606 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95604578285 IErMin= 2 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: 0.392D+00 0.608D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.391D+00 0.609D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=2.31D-03 DE=-2.41D-04 OVMax= 2.35D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.09D-05 CP: 1.00D+00 8.73D-01 E= -2856.95611158122 Delta-E= -0.000065798369 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95611158122 IErMin= 3 ErrMin= 2.28D-04 ErrMax= 2.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-05 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: 0.807D-02 0.421D+00 0.571D+00 Coeff-En: 0.000D+00 0.375D+00 0.625D+00 Coeff: 0.805D-02 0.421D+00 0.571D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.37D-03 DE=-6.58D-05 OVMax= 1.61D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.32D-06 CP: 1.00D+00 9.43D-01 6.01D-01 E= -2856.95618031534 Delta-E= -0.000068734116 Rises=F Damp=F DIIS: error= 9.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95618031534 IErMin= 4 ErrMin= 9.13D-05 ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 9.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-02 0.250D+00 0.366D+00 0.393D+00 Coeff: -0.899D-02 0.250D+00 0.366D+00 0.393D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=3.46D-04 DE=-6.87D-05 OVMax= 5.60D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.95629468596 Delta-E= -0.000114370616 Rises=F Damp=F DIIS: error= 6.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95629468596 IErMin= 1 ErrMin= 6.56D-05 ErrMax= 6.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-06 BMatP= 7.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=3.46D-04 DE=-1.14D-04 OVMax= 3.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 E= -2856.95630022098 Delta-E= -0.000005535025 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95630022098 IErMin= 2 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 7.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00 0.818D+00 Coeff: 0.182D+00 0.818D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=3.70D-04 DE=-5.54D-06 OVMax= 5.71D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.00D+00 1.00D+00 E= -2856.95629872637 Delta-E= 0.000001494609 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95630022098 IErMin= 2 ErrMin= 4.12D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-02 0.622D+00 0.384D+00 Coeff: -0.561D-02 0.622D+00 0.384D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=2.45D-04 DE= 1.49D-06 OVMax= 3.74D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.39D-07 CP: 1.00D+00 1.01D+00 3.90D-01 E= -2856.95630112780 Delta-E= -0.000002401428 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95630112780 IErMin= 4 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-02 0.356D+00 0.227D+00 0.422D+00 Coeff: -0.559D-02 0.356D+00 0.227D+00 0.422D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=1.61D-05 DE=-2.40D-06 OVMax= 1.52D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.01D+00 3.95D-01 5.86D-01 E= -2856.95630114581 Delta-E= -0.000000018008 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95630114581 IErMin= 5 ErrMin= 8.56D-07 ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-10 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.117D+00 0.758D-01 0.208D+00 0.601D+00 Coeff: -0.220D-02 0.117D+00 0.758D-01 0.208D+00 0.601D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=3.86D-06 DE=-1.80D-08 OVMax= 5.10D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.62D-08 CP: 1.00D+00 1.01D+00 3.95D-01 6.11D-01 8.34D-01 E= -2856.95630114667 Delta-E= -0.000000000868 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95630114667 IErMin= 6 ErrMin= 3.06D-07 ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 9.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-03 0.231D-01 0.154D-01 0.635D-01 0.313D+00 0.586D+00 Coeff: -0.548D-03 0.231D-01 0.154D-01 0.635D-01 0.313D+00 0.586D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.96D-06 DE=-8.68D-10 OVMax= 2.85D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.01D+00 3.96D-01 6.20D-01 8.68D-01 CP: 7.07D-01 E= -2856.95630114677 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95630114677 IErMin= 7 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-04-0.231D-02-0.122D-02 0.110D-01 0.120D+00 0.403D+00 Coeff-Com: 0.470D+00 Coeff: -0.393D-04-0.231D-02-0.122D-02 0.110D-01 0.120D+00 0.403D+00 Coeff: 0.470D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.97D-09 MaxDP=1.16D-06 DE=-9.46D-11 OVMax= 1.16D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.44D-09 CP: 1.00D+00 1.01D+00 3.96D-01 6.21D-01 8.77D-01 CP: 7.63D-01 5.54D-01 E= -2856.95630114676 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.95630114677 IErMin= 8 ErrMin= 3.03D-08 ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 3.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-04-0.362D-02-0.222D-02-0.153D-03 0.347D-01 0.164D+00 Coeff-Com: 0.256D+00 0.551D+00 Coeff: 0.333D-04-0.362D-02-0.222D-02-0.153D-03 0.347D-01 0.164D+00 Coeff: 0.256D+00 0.551D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.67D-09 MaxDP=1.58D-07 DE= 7.28D-12 OVMax= 2.02D-07 SCF Done: E(RB3LYP) = -2856.95630115 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0086 KE= 2.832552339911D+03 PE=-2.212600973899D+04 EE= 8.719088410719D+03 Leave Link 502 at Thu Mar 27 05:47:30 2014, MaxMem= 1048576000 cpu: 1481.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:47:31 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 05:47:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:48:24 2014, MaxMem= 1048576000 cpu: 423.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.12784603D+00-1.22582225D+00-1.63006900D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003279428 0.001434257 0.000129244 2 6 -0.002629049 -0.004579412 -0.002754768 3 6 -0.000365664 -0.001552830 -0.000431366 4 6 0.001758182 0.001372897 0.003739996 5 6 -0.001500856 0.001501519 -0.000291685 6 1 -0.001197691 0.001248451 -0.000646218 7 1 -0.000562910 0.000820357 -0.001743085 8 1 0.001180591 -0.000557756 -0.000134100 9 1 0.002244104 0.001668262 0.001208934 10 8 -0.000047170 0.004319142 0.000218476 11 8 0.000947601 0.005586355 0.001355949 12 8 0.001476516 -0.000452150 -0.000186635 13 1 0.000183685 -0.000744465 0.000259227 14 8 -0.001807107 -0.000594315 0.001019729 15 1 0.000813286 -0.000467408 -0.000650555 16 6 0.000473803 -0.004807913 0.000009153 17 8 -0.000042296 0.003343452 0.003296518 18 8 0.001535591 -0.001040518 -0.001647607 19 6 0.000201633 -0.001996515 -0.001139465 20 1 0.000360070 0.000397731 -0.001227846 21 1 0.001206097 -0.001457642 -0.000727125 22 1 0.001404157 -0.001095659 0.000306275 23 6 -0.002212451 -0.003214665 -0.002345767 24 6 -0.002791105 0.000511842 0.002461919 25 6 -0.000046191 0.002310766 0.001186062 26 6 0.000827160 -0.000159434 -0.002791866 27 6 -0.004063451 -0.000303543 0.000944998 28 1 0.001637312 -0.000476200 0.001468768 29 1 0.001203538 -0.002392000 -0.000981970 30 1 -0.000280879 -0.000621711 0.002329974 31 1 0.001532600 -0.000386719 0.000940308 32 1 0.000161269 0.000637313 -0.001804788 33 8 0.000139967 -0.000676451 -0.002059481 34 8 0.001974800 -0.001560849 -0.000403780 35 8 0.002685629 -0.003246572 0.000062086 36 1 -0.002018378 0.001388651 -0.001040298 37 8 -0.004655589 -0.000393149 -0.000723997 38 1 0.001164331 0.000670362 0.000758674 39 6 -0.001873316 0.003945545 -0.001078269 40 8 0.000025338 -0.000462174 -0.000146753 41 8 0.000277816 -0.000302209 0.000972468 42 6 -0.001034886 -0.000769799 -0.000712083 43 6 -0.003494453 0.007937625 0.003529039 44 6 -0.000070036 0.001469522 0.000065375 45 6 0.001798449 -0.000642227 -0.003904869 46 6 -0.001358680 0.003382314 -0.000044842 47 1 -0.000376111 -0.000369801 0.001345647 48 1 0.000113997 -0.001582940 -0.000552892 49 1 -0.000286361 0.000697477 0.002637432 50 1 0.001645607 -0.000164996 0.001325032 51 1 0.000651604 -0.000264276 -0.001724771 52 8 0.000970791 -0.004225830 -0.000658941 53 8 0.001990442 -0.008315690 -0.001152159 54 8 0.000250820 -0.001189442 0.000109055 55 1 -0.000215722 0.001591129 0.000287442 56 8 -0.002523173 -0.001108191 0.000062423 57 1 0.003109692 0.001646853 0.001328854 58 6 -0.002187922 0.002791978 -0.003575518 59 8 0.001089230 -0.002132088 0.000955877 60 8 0.003150071 -0.000179613 0.002712392 61 6 0.000008279 0.000496863 0.000292052 62 1 -0.000873825 0.000583988 -0.001264532 63 1 -0.000397898 0.000232815 0.001296269 64 1 0.001325494 -0.000306009 -0.000311504 65 6 0.000416560 0.005030832 0.004052856 66 6 -0.001815446 0.002231563 -0.001249573 67 6 -0.000416596 -0.000430808 -0.001511295 68 6 0.004082510 -0.000511877 0.000041534 69 6 -0.002366759 0.002753987 0.001300286 70 1 -0.000206585 -0.000144382 -0.001796886 71 1 0.000251549 -0.000067294 0.001119936 72 1 -0.001940589 -0.000087966 -0.000840194 73 1 0.000155817 -0.002212255 -0.000951446 74 1 0.002237774 -0.001040453 0.000669468 75 8 -0.000667347 -0.001186986 0.000192185 76 8 -0.001219305 -0.004009598 -0.002747211 77 1 0.001586315 0.003158353 0.001314446 78 8 0.000452733 0.000879214 0.000078673 79 1 -0.000401207 -0.000616255 -0.000231647 80 8 -0.000978269 0.001247454 -0.000220029 81 1 0.000045479 -0.000089971 0.000553019 82 6 0.000656612 -0.002657604 -0.001933977 83 8 0.000362100 0.001996887 0.001428147 84 8 -0.000266599 -0.000095873 0.000871296 85 1 0.000567775 -0.000134382 -0.000140257 86 6 0.000293072 -0.000783958 0.000309305 87 1 -0.000453233 -0.000771164 -0.001304639 88 1 0.001280139 0.000016876 0.000316502 89 1 -0.000983453 0.000331357 0.000923388 ------------------------------------------------------------------- Cartesian Forces: Max 0.008315690 RMS 0.001832036 Leave Link 716 at Thu Mar 27 05:48:24 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015324275 RMS 0.001769036 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 = .17690D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00307 0.00308 0.00412 0.00508 Eigenvalues --- 0.00523 0.00524 0.00552 0.00675 0.00732 Eigenvalues --- 0.00915 0.00993 0.00999 0.01008 0.01041 Eigenvalues --- 0.01082 0.01224 0.01273 0.01301 0.01321 Eigenvalues --- 0.01336 0.01351 0.01352 0.01415 0.01467 Eigenvalues --- 0.01472 0.01478 0.01484 0.01492 0.01499 Eigenvalues --- 0.01507 0.01517 0.01571 0.01582 0.01614 Eigenvalues --- 0.01661 0.01806 0.01894 0.02153 0.02167 Eigenvalues --- 0.02217 0.02330 0.02388 0.02841 0.02991 Eigenvalues --- 0.03084 0.03137 0.03406 0.03440 0.04001 Eigenvalues --- 0.04031 0.04163 0.04373 0.04376 0.04418 Eigenvalues --- 0.04537 0.04643 0.04679 0.04746 0.04816 Eigenvalues --- 0.04853 0.04888 0.04926 0.04957 0.05027 Eigenvalues --- 0.05093 0.05116 0.05198 0.05372 0.05450 Eigenvalues --- 0.05480 0.05547 0.05921 0.05961 0.06036 Eigenvalues --- 0.06218 0.06315 0.06398 0.06482 0.06501 Eigenvalues --- 0.06679 0.06730 0.06891 0.06931 0.06960 Eigenvalues --- 0.07011 0.07138 0.07176 0.07359 0.07925 Eigenvalues --- 0.08210 0.08233 0.08375 0.08719 0.09456 Eigenvalues --- 0.09565 0.09661 0.09906 0.10053 0.10210 Eigenvalues --- 0.10224 0.10663 0.10691 0.10696 0.10936 Eigenvalues --- 0.11147 0.11321 0.12424 0.12813 0.13593 Eigenvalues --- 0.13707 0.15005 0.15660 0.15831 0.15882 Eigenvalues --- 0.15982 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 0.16083 0.16160 0.16448 Eigenvalues --- 0.16750 0.16903 0.17605 0.17838 0.17887 Eigenvalues --- 0.18091 0.18971 0.19296 0.19373 0.19567 Eigenvalues --- 0.19633 0.20001 0.20065 0.20134 0.20302 Eigenvalues --- 0.20460 0.21264 0.23170 0.23472 0.24746 Eigenvalues --- 0.24811 0.24975 0.24997 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25678 0.25925 0.26010 0.26200 Eigenvalues --- 0.26697 0.26945 0.27164 0.27542 0.27611 Eigenvalues --- 0.27721 0.27816 0.27971 0.28234 0.28303 Eigenvalues --- 0.28351 0.29019 0.30266 0.30370 0.30417 Eigenvalues --- 0.30545 0.30557 0.30579 0.30623 0.30658 Eigenvalues --- 0.30742 0.30823 0.30853 0.30900 0.30983 Eigenvalues --- 0.31064 0.31074 0.31122 0.31168 0.31279 Eigenvalues --- 0.31391 0.31546 0.31630 0.31711 0.31770 Eigenvalues --- 0.31861 0.31925 0.31929 0.31935 0.31957 Eigenvalues --- 0.32326 0.32730 0.33429 0.33962 0.37777 Eigenvalues --- 0.38275 0.38851 0.39026 0.40448 0.40645 Eigenvalues --- 0.40873 0.40988 0.41132 0.41188 0.41341 Eigenvalues --- 0.41542 0.41687 0.41976 0.42278 0.42999 Eigenvalues --- 0.43039 0.43159 0.43314 0.43333 0.43407 Eigenvalues --- 0.43709 0.44227 0.44627 0.45722 0.47233 Eigenvalues --- 0.49996 0.50299 0.51999 0.52575 0.53087 Eigenvalues --- 0.53120 0.53428 0.53505 0.53635 0.53852 Eigenvalues --- 0.54004 0.54102 0.54149 0.54222 0.54269 Eigenvalues --- 0.55292 0.62903 0.88867 0.90047 0.90350 Eigenvalues --- 0.90396 RFO step: Lambda=-1.12861533D-02 EMin= 2.97349485D-03 Quartic linear search produced a step of -0.02252. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.26532023 RMS(Int)= 0.00797742 Iteration 2 RMS(Cart)= 0.04773140 RMS(Int)= 0.00021969 Iteration 3 RMS(Cart)= 0.00071787 RMS(Int)= 0.00005366 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005366 ITry= 1 IFail=0 DXMaxC= 1.52D+00 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52979 0.00106 -0.00003 0.00531 0.00535 2.53514 R2 2.59639 0.00195 0.00019 -0.00558 -0.00531 2.59108 R3 2.83439 0.00801 -0.00012 0.02034 0.02022 2.85461 R4 2.89958 -0.00103 0.00005 -0.00622 -0.00626 2.89332 R5 2.06509 0.00241 0.00017 0.00269 0.00286 2.06795 R6 2.71298 0.00187 0.00020 -0.00969 -0.00945 2.70354 R7 2.65993 0.00017 0.00021 -0.01126 -0.01105 2.64889 R8 2.92408 -0.00135 -0.00001 -0.00529 -0.00537 2.91870 R9 2.07322 0.00136 0.00017 -0.00012 0.00005 2.07327 R10 2.68398 -0.00038 -0.00001 -0.00093 -0.00094 2.68304 R11 2.83576 -0.00099 -0.00011 0.00313 0.00302 2.83878 R12 2.06429 0.00186 0.00024 -0.00060 -0.00036 2.06393 R13 2.70209 -0.00110 -0.00007 -0.00081 -0.00088 2.70121 R14 2.04580 0.00105 0.00010 0.00059 0.00069 2.04649 R15 2.72126 0.00153 -0.00002 0.00203 0.00201 2.72327 R16 1.83333 0.00008 -0.00002 0.00020 0.00019 1.83352 R17 1.83648 -0.00041 -0.00003 -0.00014 -0.00017 1.83631 R18 2.55394 0.00003 0.00025 -0.01296 -0.01270 2.54124 R19 2.28517 0.00058 0.00017 -0.00483 -0.00466 2.28051 R20 2.72057 -0.00057 -0.00001 -0.00349 -0.00350 2.71707 R21 2.06551 0.00108 0.00011 0.00087 0.00098 2.06649 R22 2.05764 0.00177 0.00017 0.00083 0.00099 2.05863 R23 2.05968 -0.00083 0.00009 -0.00056 -0.00047 2.05920 R24 2.89157 -0.00117 0.00007 -0.00698 -0.00694 2.88463 R25 2.07894 0.00104 0.00018 -0.00133 -0.00116 2.07778 R26 2.70497 -0.00258 -0.00001 -0.00578 -0.00576 2.69921 R27 2.88896 0.00232 -0.00024 0.01677 0.01653 2.90549 R28 2.89811 0.00025 0.00006 -0.00218 -0.00211 2.89600 R29 2.06865 0.00180 0.00020 0.00055 0.00075 2.06941 R30 2.68563 -0.00369 0.00004 -0.00946 -0.00936 2.67627 R31 2.67339 -0.00556 0.00006 -0.01462 -0.01456 2.65883 R32 2.94933 -0.00157 0.00000 -0.00614 -0.00614 2.94319 R33 2.06225 0.00200 0.00016 0.00270 0.00285 2.06510 R34 2.69697 -0.00069 -0.00003 -0.00184 -0.00187 2.69509 R35 2.92640 0.00266 -0.00002 0.00684 0.00678 2.93318 R36 2.06138 0.00216 0.00021 0.00125 0.00145 2.06284 R37 2.67363 -0.00183 -0.00007 -0.00039 -0.00045 2.67317 R38 2.05729 0.00182 0.00019 0.00072 0.00091 2.05820 R39 2.71570 -0.00038 -0.00003 -0.00082 -0.00086 2.71484 R40 1.83477 0.00066 -0.00004 0.00253 0.00249 1.83726 R41 1.84046 0.00031 -0.00003 0.00136 0.00133 1.84179 R42 2.52353 -0.00086 0.00017 -0.00776 -0.00759 2.51593 R43 2.28972 0.00043 0.00018 -0.00544 -0.00526 2.28446 R44 1.85914 -0.00041 -0.00002 -0.00177 -0.00179 1.85735 R45 2.89912 -0.00212 0.00002 -0.00639 -0.00637 2.89274 R46 2.07498 0.00125 0.00020 -0.00156 -0.00135 2.07363 R47 2.69827 0.00023 0.00002 -0.00058 -0.00057 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-0.96636 D211 -2.99452 -0.00003 0.00000 0.00596 0.00599 -2.98853 D212 0.88934 -0.00168 0.00053 -0.07132 -0.07079 0.81855 D213 3.02497 -0.00213 0.00065 -0.07569 -0.07504 2.94993 D214 -1.20994 -0.00258 0.00070 -0.08503 -0.08433 -1.29428 D215 -0.57149 0.00024 -0.00003 0.00210 0.00207 -0.56942 D216 1.48919 -0.00033 0.00010 -0.01026 -0.01016 1.47903 D217 -2.77798 -0.00060 0.00000 -0.00586 -0.00585 -2.78383 D218 1.52270 0.00010 0.00003 -0.00268 -0.00265 1.52005 D219 -2.69980 -0.00047 0.00016 -0.01504 -0.01488 -2.71468 D220 -0.68379 -0.00074 0.00007 -0.01064 -0.01057 -0.69436 D221 -2.65179 0.00019 0.00005 -0.00143 -0.00138 -2.65317 D222 -0.59111 -0.00039 0.00018 -0.01378 -0.01361 -0.60472 D223 1.42491 -0.00066 0.00008 -0.00938 -0.00929 1.41561 D224 -3.08321 0.00038 -0.00008 0.01227 0.01219 -3.07102 D225 -0.95788 0.00022 -0.00015 0.01280 0.01266 -0.94522 D226 1.13293 0.00036 -0.00007 0.01297 0.01290 1.14583 D227 -0.98771 0.00042 0.00024 -0.01146 -0.01122 -0.99893 D228 1.09125 -0.00036 0.00014 -0.01069 -0.01053 1.08071 D229 -3.08329 -0.00006 0.00001 -0.00394 -0.00392 -3.08721 D230 -3.03509 0.00079 0.00004 0.00293 0.00296 -3.03213 D231 -0.95614 0.00002 -0.00006 0.00371 0.00364 -0.95249 D232 1.15251 0.00031 -0.00019 0.01045 0.01026 1.16277 D233 1.21647 -0.00002 0.00023 -0.01187 -0.01164 1.20483 D234 -2.98776 -0.00079 0.00013 -0.01109 -0.01096 -2.99872 D235 -0.87912 -0.00050 0.00000 -0.00435 -0.00434 -0.88345 D236 1.28032 -0.00020 -0.00009 -0.00046 -0.00055 1.27977 D237 -0.90758 0.00015 -0.00007 -0.00152 -0.00154 -0.90912 D238 -2.96933 -0.00042 0.00000 -0.00690 -0.00695 -2.97628 D239 -3.09992 -0.00038 0.00012 -0.01366 -0.01354 -3.11345 D240 0.03010 -0.00036 0.00014 -0.01295 -0.01280 0.01729 D241 3.10393 0.00007 -0.00001 0.00218 0.00217 3.10609 D242 -1.09116 0.00008 -0.00004 0.00323 0.00318 -1.08797 D243 1.01568 0.00000 0.00001 0.00081 0.00083 1.01650 Item Value Threshold Converged? Maximum Force 0.015324 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 1.518006 0.001800 NO RMS Displacement 0.306501 0.001200 NO Predicted change in Energy=-7.000644D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:48:25 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.657209 0.019021 -0.589141 2 6 0 5.441088 0.633682 -0.064216 3 6 0 5.454570 1.711083 -1.151981 4 6 0 6.879762 2.258048 -1.386870 5 6 0 7.938760 1.249163 -1.044338 6 1 0 4.837398 2.545285 -0.795764 7 1 0 6.924960 2.496304 -2.451793 8 1 0 8.975768 1.530056 -1.180382 9 1 0 5.652247 1.065933 0.918686 10 8 0 6.386873 -0.412218 -0.305760 11 8 0 4.176405 0.029201 -0.058912 12 8 0 4.986270 1.186871 -2.385566 13 1 0 4.089201 0.855898 -2.220877 14 8 0 7.104503 3.503612 -0.722567 15 1 0 7.228041 3.313684 0.222384 16 6 0 8.751663 -0.975868 -0.282129 17 8 0 8.627269 -2.249080 -0.696674 18 8 0 9.765272 -0.626703 0.271975 19 6 0 7.534884 -2.704696 -1.513014 20 1 0 7.348332 -2.018531 -2.343797 21 1 0 7.866510 -3.665397 -1.905217 22 1 0 6.626964 -2.831204 -0.923872 23 6 0 2.718707 -0.000909 1.866043 24 6 0 1.273198 -0.742940 0.040561 25 6 0 1.792357 -2.133588 0.421507 26 6 0 3.330538 -2.123079 0.665626 27 6 0 3.834702 -0.726934 1.119327 28 1 0 2.422770 -0.625150 2.721421 29 1 0 1.596032 -2.807917 -0.415726 30 1 0 3.480683 -2.830281 1.483504 31 1 0 4.713615 -0.819226 1.755914 32 1 0 1.720362 -0.448501 -0.914716 33 8 0 1.580697 0.220722 1.031765 34 8 0 -0.112179 -0.653222 -0.188158 35 8 0 1.141309 -2.589820 1.605561 36 1 0 0.464214 -3.219612 1.305316 37 8 0 4.068053 -2.590761 -0.447203 38 1 0 4.321197 -1.799224 -0.956419 39 6 0 3.134122 1.377941 2.404715 40 8 0 2.161938 2.285400 2.467431 41 8 0 4.259608 1.604371 2.783410 42 6 0 -1.933117 0.518155 0.777918 43 6 0 -3.573656 -0.752683 -0.410515 44 6 0 -3.305299 -1.786361 0.711821 45 6 0 -1.806188 -1.987737 1.032553 46 6 0 -0.971416 -0.658311 0.963187 47 1 0 -2.623299 0.541267 1.630689 48 1 0 -3.697225 -2.751959 0.369475 49 1 0 -1.795045 -2.367130 2.053633 50 1 0 -0.384296 -0.518707 1.866426 51 1 0 -3.514029 -1.215901 -1.400833 52 8 0 -2.649798 0.322492 -0.441105 53 8 0 -4.861300 -0.246282 -0.196030 54 8 0 -3.925650 -1.389059 1.921392 55 1 0 -4.886503 -1.354539 1.747023 56 8 0 -1.219817 -3.010090 0.230363 57 1 0 -0.959203 -2.585575 -0.605359 58 6 0 -1.220372 1.867084 0.768615 59 8 0 -1.717194 2.712619 -0.137251 60 8 0 -0.339348 2.143982 1.554802 61 6 0 -1.116852 4.024944 -0.159137 62 1 0 -1.636796 4.568123 -0.945030 63 1 0 -1.247467 4.517271 0.805996 64 1 0 -0.051355 3.948939 -0.381824 65 6 0 -7.158422 -0.386582 -0.989828 66 6 0 -7.175040 1.511891 0.513024 67 6 0 -6.117078 2.309634 -0.293566 68 6 0 -5.672785 1.548621 -1.559332 69 6 0 -5.702843 0.040421 -1.311520 70 1 0 -7.663010 -0.605779 -1.930995 71 1 0 -5.239835 2.470886 0.345197 72 1 0 -6.402231 1.780741 -2.339329 73 1 0 -5.333000 -0.487310 -2.197393 74 1 0 -6.700888 0.890384 1.271819 75 8 0 -7.915511 0.653944 -0.384754 76 8 0 -8.066097 2.332838 1.165241 77 1 0 -8.356596 3.002459 0.519355 78 8 0 -6.701483 3.555966 -0.660515 79 1 0 -6.055643 4.018464 -1.218321 80 8 0 -4.420975 2.007107 -2.041548 81 1 0 -3.721607 1.681905 -1.439534 82 6 0 -7.207893 -1.643304 -0.107204 83 8 0 -7.693292 -2.689879 -0.793518 84 8 0 -6.870505 -1.699885 1.057034 85 1 0 1.339216 1.952483 2.045145 86 6 0 -7.818850 -3.919164 -0.050819 87 1 0 -8.255157 -4.637633 -0.741705 88 1 0 -6.840058 -4.261396 0.291652 89 1 0 -8.467004 -3.771891 0.814466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1304416 0.0226079 0.0208967 Leave Link 202 at Thu Mar 27 05:48:25 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7744.1424119938 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:48:25 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-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= 732 732 732 732 732 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:48:27 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:48:27 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.014739 0.003281 0.011890 Rot= 0.999995 -0.002398 0.001951 -0.000167 Ang= -0.35 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86189233165 Leave Link 401 at Thu Mar 27 05:48:33 2014, MaxMem= 1048576000 cpu: 44.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.69756365236 DIIS: error= 8.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.69756365236 IErMin= 1 ErrMin= 8.83D-03 ErrMax= 8.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 1.40D-01 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.83D-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=7.03D-04 MaxDP=3.75D-02 OVMax= 6.44D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.02D-04 CP: 9.97D-01 E= -2856.95446746650 Delta-E= -0.256903814141 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95446746650 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-03 BMatP= 1.40D-01 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.392D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.388D-01 0.104D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=1.36D-02 DE=-2.57D-01 OVMax= 1.37D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.64D-04 CP: 9.97D-01 1.07D+00 E= -2856.95254564949 Delta-E= 0.001921817007 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95446746650 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-03 BMatP= 3.86D-03 IDIUse=3 WtCom= 1.92D-01 WtEn= 8.08D-01 Coeff-Com: -0.488D-01 0.653D+00 0.396D+00 Coeff-En: 0.000D+00 0.602D+00 0.398D+00 Coeff: -0.934D-02 0.612D+00 0.398D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.01D-02 DE= 1.92D-03 OVMax= 1.34D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.27D-05 CP: 9.97D-01 1.09D+00 4.02D-01 E= -2856.95873311394 Delta-E= -0.006187464443 Rises=F Damp=F DIIS: error= 4.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95873311394 IErMin= 4 ErrMin= 4.44D-04 ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-04 BMatP= 3.86D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 Coeff-Com: -0.204D-01 0.227D+00 0.220D+00 0.574D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.203D-01 0.226D+00 0.219D+00 0.576D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=2.60D-03 DE=-6.19D-03 OVMax= 3.89D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.84D-05 CP: 9.97D-01 1.09D+00 4.72D-01 7.26D-01 E= -2856.95893694511 Delta-E= -0.000203831169 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95893694511 IErMin= 5 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-05 BMatP= 3.48D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.608D-02 0.515D-01 0.898D-01 0.407D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.203D+00 0.797D+00 Coeff: -0.607D-02 0.514D-01 0.896D-01 0.406D+00 0.459D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.29D-03 DE=-2.04D-04 OVMax= 1.40D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 5.27D-06 CP: 9.97D-01 1.09D+00 4.75D-01 8.10D-01 5.83D-01 E= -2856.95900446944 Delta-E= -0.000067524334 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95900446944 IErMin= 6 ErrMin= 3.56D-05 ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 9.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-03-0.927D-03 0.167D-01 0.118D+00 0.201D+00 0.666D+00 Coeff: -0.621D-03-0.927D-03 0.167D-01 0.118D+00 0.201D+00 0.666D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=1.94D-04 DE=-6.75D-05 OVMax= 2.28D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95922324709 Delta-E= -0.000218777650 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95922324709 IErMin= 1 ErrMin= 7.02D-05 ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 7.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=1.94D-04 DE=-2.19D-04 OVMax= 3.04D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.95922935093 Delta-E= -0.000006103839 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95922935093 IErMin= 2 ErrMin= 2.72D-05 ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 7.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D+00 0.792D+00 Coeff: 0.208D+00 0.792D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=3.45D-04 DE=-6.10D-06 OVMax= 4.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 9.97D-01 E= -2856.95922866696 Delta-E= 0.000000683973 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95922935093 IErMin= 2 ErrMin= 2.72D-05 ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03 0.560D+00 0.439D+00 Coeff: 0.452D-03 0.560D+00 0.439D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.65D-04 DE= 6.84D-07 OVMax= 3.36D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.45D-07 CP: 1.00D+00 1.01D+00 4.64D-01 E= -2856.95923049151 Delta-E= -0.000001824552 Rises=F Damp=F DIIS: error= 9.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95923049151 IErMin= 4 ErrMin= 9.29D-06 ErrMax= 9.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-08 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.342D+00 0.285D+00 0.379D+00 Coeff: -0.575D-02 0.342D+00 0.285D+00 0.379D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=5.16D-05 DE=-1.82D-06 OVMax= 7.78D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.01D+00 4.67D-01 4.60D-01 E= -2856.95923056024 Delta-E= -0.000000068736 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95923056024 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 8.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-02 0.162D+00 0.137D+00 0.210D+00 0.494D+00 Coeff: -0.316D-02 0.162D+00 0.137D+00 0.210D+00 0.494D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.13D-08 MaxDP=5.23D-06 DE=-6.87D-08 OVMax= 9.71D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.01D+00 4.65D-01 4.68D-01 7.76D-01 E= -2856.95923056132 Delta-E= -0.000000001077 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95923056132 IErMin= 6 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-03 0.235D-01 0.201D-01 0.419D-01 0.254D+00 0.661D+00 Coeff: -0.601D-03 0.235D-01 0.201D-01 0.419D-01 0.254D+00 0.661D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=2.49D-06 DE=-1.08D-09 OVMax= 5.78D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.01D+00 4.65D-01 4.75D-01 8.36D-01 CP: 7.80D-01 E= -2856.95923056160 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95923056160 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-04-0.153D-02-0.105D-02 0.495D-02 0.106D+00 0.405D+00 Coeff-Com: 0.486D+00 Coeff: -0.643D-04-0.153D-02-0.105D-02 0.495D-02 0.106D+00 0.405D+00 Coeff: 0.486D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.81D-09 MaxDP=1.41D-06 DE=-2.76D-10 OVMax= 2.87D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.25D-09 CP: 1.00D+00 1.01D+00 4.65D-01 4.76D-01 8.42D-01 CP: 8.28D-01 5.87D-01 E= -2856.95923056169 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95923056169 IErMin= 8 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 4.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-04-0.418D-02-0.341D-02-0.291D-02 0.292D-01 0.152D+00 Coeff-Com: 0.284D+00 0.546D+00 Coeff: 0.423D-04-0.418D-02-0.341D-02-0.291D-02 0.292D-01 0.152D+00 Coeff: 0.284D+00 0.546D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=2.96D-07 DE=-9.28D-11 OVMax= 7.44D-07 SCF Done: E(RB3LYP) = -2856.95923056 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832735060025D+03 PE=-2.217954659807D+04 EE= 8.745709895487D+03 Leave Link 502 at Thu Mar 27 05:52:00 2014, MaxMem= 1048576000 cpu: 1651.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:52:01 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 05:52:01 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 Thu Mar 27 05:52:55 2014, MaxMem= 1048576000 cpu: 430.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.23657456D+00-1.44257946D+00-2.00571393D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623176 0.000997387 0.002792060 2 6 -0.000578580 0.000410953 0.000268575 3 6 0.000921780 -0.001532627 0.000426821 4 6 0.001554093 0.000011253 0.002573338 5 6 -0.001163313 -0.000707199 0.000113932 6 1 -0.001953850 0.000874510 -0.001268704 7 1 0.000741427 0.001395147 -0.001888023 8 1 0.000798644 -0.000029338 -0.000574823 9 1 0.001918542 0.001633264 0.000830831 10 8 0.000352515 -0.002145408 -0.002252126 11 8 -0.001983220 0.001492125 -0.001285035 12 8 -0.000054840 -0.000163478 0.000577722 13 1 -0.000103342 -0.000697502 -0.000377601 14 8 -0.001442683 -0.002016575 0.000836921 15 1 0.000776685 0.000309345 -0.000218886 16 6 -0.001128457 0.002319361 -0.007319482 17 8 -0.001908969 -0.002783525 0.002777937 18 8 0.003699260 0.001645196 0.003374052 19 6 0.000634715 0.000762368 -0.000369349 20 1 -0.000289532 0.000807531 -0.000380245 21 1 -0.000107103 -0.001082693 -0.000660216 22 1 -0.000988840 -0.000390011 0.000794939 23 6 -0.001012287 -0.000426210 -0.000547886 24 6 0.002305903 0.001704166 0.003441285 25 6 -0.001038857 0.000718463 0.001340828 26 6 0.000922256 0.001177373 -0.001108569 27 6 -0.001882649 0.000825101 0.000034475 28 1 0.000408196 -0.000512826 0.001692490 29 1 0.000972167 -0.001671862 -0.001599197 30 1 0.001385923 -0.001010634 0.001310160 31 1 0.001075319 -0.000766884 0.001240336 32 1 0.000642658 0.001163075 -0.001724227 33 8 0.006395032 -0.001458416 -0.002430482 34 8 -0.003778459 -0.005938850 -0.001777495 35 8 0.006545067 -0.002097657 -0.000133658 36 1 -0.004946712 0.002328076 0.000595092 37 8 -0.002693193 0.001245335 -0.000493273 38 1 0.001439462 -0.000315338 0.000898989 39 6 -0.005503851 0.001077556 -0.000673079 40 8 0.006334554 -0.002131490 0.000195531 41 8 0.006992644 -0.000391628 0.002133775 42 6 0.000511656 0.001742437 0.000459023 43 6 -0.001542237 0.001814921 0.000356520 44 6 0.000950418 0.000895182 -0.000450004 45 6 0.001333499 0.001105981 -0.001288138 46 6 -0.003418245 0.001823177 0.000684728 47 1 -0.001384519 0.000006959 0.000828443 48 1 -0.000550253 -0.001461855 -0.000352648 49 1 0.001345778 0.000003822 0.001967091 50 1 -0.000377038 -0.001145969 0.000293550 51 1 0.000804925 -0.001147218 -0.001225686 52 8 0.002765508 0.001083290 0.000402698 53 8 -0.001377224 -0.007344231 0.002401707 54 8 0.000275971 -0.001616357 -0.000539800 55 1 -0.000401247 0.002124490 0.000524762 56 8 -0.004526921 -0.000655816 -0.001908819 57 1 0.002422605 0.001142169 0.000475673 58 6 -0.004788486 -0.004128307 -0.005400748 59 8 0.001273012 -0.000971069 0.001865214 60 8 -0.004799080 0.004475862 0.001367050 61 6 0.000448882 0.000815606 0.000093047 62 1 -0.000792282 0.000079641 -0.000858789 63 1 -0.000247106 0.000151247 0.000751424 64 1 0.000699907 -0.000280088 -0.000236178 65 6 -0.000086407 0.002283561 0.003114411 66 6 0.000317480 0.001613584 -0.000013461 67 6 -0.001568192 -0.000850463 -0.001263410 68 6 0.001672378 0.000592403 -0.000808137 69 6 0.000956405 0.004180426 -0.000235801 70 1 -0.001002901 -0.000936672 -0.001576218 71 1 0.000588638 0.000485151 0.001137262 72 1 -0.001107202 0.000409301 -0.001570784 73 1 -0.000815418 -0.001985165 -0.000972677 74 1 0.002082371 -0.000479104 0.000836318 75 8 0.000170071 -0.001078829 -0.001445729 76 8 -0.003413602 -0.000525055 -0.001139540 77 1 0.002353324 0.001139915 0.001098861 78 8 0.000202113 0.000163305 0.001084678 79 1 -0.000230290 -0.000361260 -0.000218389 80 8 -0.001900607 -0.000669152 -0.000575706 81 1 0.000206794 0.001777526 0.000462259 82 6 -0.000256447 0.001453944 -0.003792433 83 8 -0.000205107 -0.000939248 -0.000170403 84 8 0.000272673 -0.001143482 0.003855609 85 1 -0.001775400 0.001791492 0.000798193 86 6 0.000126818 0.000049402 0.000374337 87 1 -0.000419235 -0.000309554 -0.001089561 88 1 0.000856251 -0.000040959 0.000142825 89 1 -0.000533311 0.000237626 0.000589646 ------------------------------------------------------------------- Cartesian Forces: Max 0.007344231 RMS 0.001919615 Leave Link 716 at Thu Mar 27 05:52:55 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 0.036519068 RMS 0.003339970 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 = .33400D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.93D-03 DEPred=-7.00D-03 R= 4.18D-01 Trust test= 4.18D-01 RLast= 5.13D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00302 0.00308 0.00417 0.00507 Eigenvalues --- 0.00517 0.00522 0.00548 0.00668 0.00776 Eigenvalues --- 0.00920 0.00976 0.01000 0.01009 0.01054 Eigenvalues --- 0.01090 0.01150 0.01273 0.01300 0.01330 Eigenvalues --- 0.01341 0.01351 0.01371 0.01389 0.01468 Eigenvalues --- 0.01477 0.01485 0.01487 0.01495 0.01500 Eigenvalues --- 0.01514 0.01522 0.01576 0.01578 0.01627 Eigenvalues --- 0.01768 0.01801 0.01932 0.02156 0.02196 Eigenvalues --- 0.02217 0.02339 0.02410 0.02862 0.03016 Eigenvalues --- 0.03073 0.03213 0.03411 0.03453 0.03804 Eigenvalues --- 0.04063 0.04246 0.04342 0.04357 0.04372 Eigenvalues --- 0.04548 0.04615 0.04689 0.04741 0.04837 Eigenvalues --- 0.04884 0.04935 0.04961 0.05031 0.05075 Eigenvalues --- 0.05128 0.05150 0.05171 0.05415 0.05469 Eigenvalues --- 0.05572 0.05600 0.05917 0.06024 0.06054 Eigenvalues --- 0.06279 0.06287 0.06389 0.06471 0.06505 Eigenvalues --- 0.06668 0.06693 0.06867 0.06905 0.06947 Eigenvalues --- 0.07013 0.07104 0.07210 0.07356 0.07822 Eigenvalues --- 0.08080 0.08152 0.08333 0.08701 0.09446 Eigenvalues --- 0.09510 0.09670 0.09874 0.10074 0.10242 Eigenvalues --- 0.10249 0.10660 0.10685 0.10769 0.10950 Eigenvalues --- 0.11164 0.11412 0.12425 0.12641 0.13539 Eigenvalues --- 0.13823 0.15303 0.15459 0.15880 0.15930 Eigenvalues --- 0.15956 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16037 0.16401 0.16550 Eigenvalues --- 0.16734 0.17012 0.17630 0.17810 0.17927 Eigenvalues --- 0.18252 0.19002 0.19276 0.19444 0.19561 Eigenvalues --- 0.19643 0.19809 0.20103 0.20170 0.20268 Eigenvalues --- 0.20554 0.21466 0.22896 0.23461 0.24713 Eigenvalues --- 0.24863 0.24971 0.24982 0.24990 0.24996 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25691 0.25933 0.25974 0.26344 0.26564 Eigenvalues --- 0.26870 0.27219 0.27466 0.27581 0.27642 Eigenvalues --- 0.27721 0.27794 0.28183 0.28282 0.28300 Eigenvalues --- 0.28597 0.30265 0.30366 0.30415 0.30489 Eigenvalues --- 0.30557 0.30578 0.30622 0.30657 0.30738 Eigenvalues --- 0.30822 0.30846 0.30899 0.30932 0.31036 Eigenvalues --- 0.31067 0.31073 0.31136 0.31275 0.31286 Eigenvalues --- 0.31531 0.31578 0.31657 0.31748 0.31779 Eigenvalues --- 0.31902 0.31925 0.31931 0.31935 0.31960 Eigenvalues --- 0.32559 0.33414 0.33753 0.34924 0.37406 Eigenvalues --- 0.37837 0.38603 0.38954 0.40449 0.40615 Eigenvalues --- 0.40893 0.40963 0.41105 0.41284 0.41367 Eigenvalues --- 0.41461 0.41813 0.41944 0.42814 0.43002 Eigenvalues --- 0.43038 0.43159 0.43243 0.43366 0.43512 Eigenvalues --- 0.44212 0.44602 0.45600 0.46847 0.47606 Eigenvalues --- 0.50322 0.51927 0.52451 0.52642 0.53089 Eigenvalues --- 0.53120 0.53429 0.53503 0.53815 0.53951 Eigenvalues --- 0.54101 0.54141 0.54189 0.54240 0.54716 Eigenvalues --- 0.62699 0.85478 0.87873 0.90009 0.90393 Eigenvalues --- 0.96417 RFO step: Lambda=-1.05911605D-02 EMin= 2.93918996D-03 Quartic linear search produced a step of -0.28604. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.13247737 RMS(Int)= 0.00244610 Iteration 2 RMS(Cart)= 0.00615266 RMS(Int)= 0.00004241 Iteration 3 RMS(Cart)= 0.00001564 RMS(Int)= 0.00004186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004186 ITry= 1 IFail=0 DXMaxC= 5.79D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53514 -0.00118 -0.00153 0.00298 0.00149 2.53663 R2 2.59108 0.00035 0.00152 -0.00019 0.00137 2.59245 R3 2.85461 -0.00126 -0.00578 0.01713 0.01134 2.86595 R4 2.89332 -0.00087 0.00179 -0.00752 -0.00575 2.88757 R5 2.06795 0.00176 -0.00082 0.00926 0.00844 2.07639 R6 2.70354 0.00126 0.00270 -0.00165 0.00104 2.70458 R7 2.64889 0.00190 0.00316 -0.00282 0.00034 2.64922 R8 2.91870 0.00133 0.00154 -0.00263 -0.00114 2.91756 R9 2.07327 0.00135 -0.00001 0.00547 0.00546 2.07873 R10 2.68304 0.00020 0.00027 -0.00069 -0.00042 2.68262 R11 2.83878 -0.00053 -0.00086 -0.00031 -0.00118 2.83760 R12 2.06393 0.00218 0.00010 0.00798 0.00809 2.07202 R13 2.70121 -0.00131 0.00025 -0.00375 -0.00350 2.69771 R14 2.04649 0.00083 -0.00020 0.00376 0.00357 2.05006 R15 2.72327 0.00162 -0.00058 0.00462 0.00405 2.72732 R16 1.83352 0.00027 -0.00005 0.00040 0.00035 1.83387 R17 1.83631 -0.00017 0.00005 -0.00080 -0.00075 1.83556 R18 2.54124 0.00213 0.00363 -0.00322 0.00041 2.54165 R19 2.28051 0.00513 0.00133 0.00207 0.00340 2.28391 R20 2.71707 0.00088 0.00100 -0.00017 0.00083 2.71790 R21 2.06649 0.00084 -0.00028 0.00409 0.00381 2.07029 R22 2.05863 0.00116 -0.00028 0.00608 0.00580 2.06442 R23 2.05920 0.00130 0.00014 0.00276 0.00289 2.06209 R24 2.88463 -0.00249 0.00199 -0.00585 -0.00385 2.88078 R25 2.07778 0.00150 0.00033 0.00467 0.00500 2.08278 R26 2.69921 0.00950 0.00165 0.00163 0.00326 2.70247 R27 2.90549 0.00281 -0.00473 0.01245 0.00772 2.91321 R28 2.89600 0.00122 0.00060 0.00340 0.00405 2.90005 R29 2.06941 0.00208 -0.00022 0.00803 0.00781 2.07722 R30 2.67627 0.00746 0.00268 -0.00257 0.00011 2.67639 R31 2.65883 0.01709 0.00416 0.00691 0.01107 2.66991 R32 2.94319 -0.00144 0.00176 -0.00922 -0.00748 2.93570 R33 2.06510 0.00208 -0.00082 0.00883 0.00801 2.07311 R34 2.69509 -0.00042 0.00054 -0.00464 -0.00410 2.69099 R35 2.93318 -0.00388 -0.00194 0.00208 0.00010 2.93328 R36 2.06284 0.00183 -0.00042 0.00850 0.00809 2.07092 R37 2.67317 -0.00128 0.00013 -0.00300 -0.00287 2.67030 R38 2.05820 0.00166 -0.00026 0.00717 0.00691 2.06510 R39 2.71484 0.00621 0.00024 0.00517 0.00541 2.72025 R40 1.83726 0.00175 -0.00071 0.00368 0.00297 1.84023 R41 1.84179 -0.00035 -0.00038 0.00038 0.00000 1.84180 R42 2.51593 -0.00351 0.00217 -0.00491 -0.00274 2.51319 R43 2.28446 0.00711 0.00150 0.00251 0.00402 2.28847 R44 1.85735 0.00054 0.00051 -0.00122 -0.00071 1.85664 R45 2.89274 0.01064 0.00182 0.00530 0.00714 2.89988 R46 2.07363 0.00151 0.00039 0.00496 0.00535 2.07898 R47 2.69770 0.00115 0.00016 0.00112 0.00125 2.69895 R48 2.88312 -0.00369 -0.00313 0.00471 0.00158 2.88470 R49 2.92764 -0.00255 0.00070 -0.00694 -0.00622 2.92142 R50 2.06910 0.00164 -0.00039 0.00720 0.00681 2.07591 R51 2.67945 0.00181 0.00274 -0.00530 -0.00255 2.67690 R52 2.64593 0.00207 0.00506 -0.00954 -0.00447 2.64146 R53 2.92191 -0.00140 -0.00002 -0.00059 -0.00062 2.92128 R54 2.07284 0.00159 -0.00023 0.00666 0.00643 2.07927 R55 2.67631 0.00019 -0.00037 0.00108 0.00072 2.67703 R56 2.96935 0.00045 0.00016 0.00442 0.00458 2.97393 R57 2.05856 0.00186 -0.00018 0.00821 0.00803 2.06659 R58 2.69413 -0.00041 -0.00013 -0.00169 -0.00183 2.69231 R59 2.05280 -0.00011 -0.00062 0.00500 0.00438 2.05718 R60 2.69557 0.00377 0.00107 0.00389 0.00495 2.70052 R61 1.84656 0.00038 -0.00024 0.00077 0.00053 1.84708 R62 1.83854 0.00074 -0.00040 0.00151 0.00111 1.83965 R63 2.52288 -0.00173 0.00243 -0.00589 -0.00346 2.51941 R64 2.29192 -0.00158 -0.00003 0.00341 0.00338 2.29531 R65 2.72742 0.00075 -0.00132 0.00354 0.00222 2.72964 R66 2.05539 0.00104 -0.00036 0.00584 0.00548 2.06087 R67 2.06225 0.00076 -0.00032 0.00457 0.00425 2.06650 R68 2.06201 0.00075 -0.00037 0.00471 0.00434 2.06635 R69 2.93031 0.00081 0.00187 -0.00417 -0.00229 2.92802 R70 2.06011 0.00201 0.00018 0.00727 0.00745 2.06756 R71 2.68713 -0.00100 0.00095 -0.00427 -0.00332 2.68381 R72 2.90356 0.00051 -0.00285 0.00844 0.00559 2.90915 R73 2.93137 -0.00124 0.00002 -0.00320 -0.00318 2.92819 R74 2.05873 0.00176 -0.00038 0.00811 0.00773 2.06645 R75 2.73219 0.00087 0.00111 -0.00178 -0.00067 2.73153 R76 2.60023 0.00103 0.00216 -0.00322 -0.00106 2.59917 R77 2.91453 0.00104 0.00119 -0.00140 -0.00022 2.91431 R78 2.07317 0.00120 0.00034 0.00375 0.00409 2.07727 R79 2.69213 -0.00038 -0.00062 0.00056 -0.00005 2.69208 R80 2.88886 0.00295 0.00105 0.00491 0.00596 2.89482 R81 2.06523 0.00195 -0.00009 0.00763 0.00754 2.07277 R82 2.67900 -0.00110 -0.00030 -0.00167 -0.00196 2.67703 R83 2.07014 0.00147 -0.00047 0.00669 0.00622 2.07636 R84 1.84183 -0.00064 -0.00081 0.00116 0.00035 1.84218 R85 1.83426 -0.00020 0.00018 -0.00111 -0.00093 1.83333 R86 1.84893 -0.00016 -0.00063 0.00103 0.00040 1.84933 R87 2.53671 0.00092 0.00245 -0.00409 -0.00164 2.53508 R88 2.29311 0.00383 0.00086 0.00203 0.00290 2.29600 R89 2.72442 0.00006 -0.00153 0.00370 0.00218 2.72660 R90 2.05615 0.00106 -0.00030 0.00561 0.00532 2.06146 R91 2.06356 0.00082 -0.00024 0.00443 0.00418 2.06774 R92 2.06189 0.00082 -0.00032 0.00472 0.00440 2.06630 A1 2.15671 0.00036 0.00030 -0.00287 -0.00256 2.15415 A2 2.11861 0.00083 0.00129 -0.00786 -0.00651 2.11211 A3 2.00657 -0.00115 -0.00127 0.00987 0.00866 2.01522 A4 1.93742 -0.00029 0.00251 -0.01068 -0.00818 1.92924 A5 1.96998 -0.00063 0.00068 -0.00721 -0.00659 1.96339 A6 1.89029 -0.00050 -0.00249 -0.00086 -0.00328 1.88702 A7 1.88899 0.00025 0.00162 -0.00328 -0.00175 1.88724 A8 1.91881 0.00110 0.00115 0.00428 0.00537 1.92418 A9 1.85649 0.00014 -0.00377 0.01931 0.01558 1.87208 A10 1.94483 -0.00040 0.00320 -0.01110 -0.00805 1.93678 A11 1.87489 0.00018 -0.00074 0.00487 0.00417 1.87906 A12 1.93324 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-0.02202 0.08581 0.06393 1.38544 D86 -2.88038 -0.00414 -0.02532 0.06667 0.04143 -2.83895 D87 -0.85541 0.00139 -0.02623 0.06593 0.03947 -0.81594 D88 0.46750 0.00024 -0.00534 0.02886 0.02359 0.49109 D89 2.51427 0.00079 -0.00112 0.01507 0.01397 2.52824 D90 -1.73262 0.00067 -0.00310 0.02125 0.01817 -1.71445 D91 2.53107 -0.00074 -0.00535 0.02734 0.02203 2.55310 D92 -1.70535 -0.00018 -0.00113 0.01355 0.01241 -1.69294 D93 0.33095 -0.00030 -0.00311 0.01973 0.01661 0.34756 D94 -1.65403 -0.00037 -0.00220 0.02259 0.02044 -1.63358 D95 0.39274 0.00018 0.00201 0.00879 0.01082 0.40356 D96 2.42904 0.00006 0.00003 0.01497 0.01503 2.44407 D97 1.77462 -0.00447 0.01913 -0.11442 -0.09528 1.67934 D98 -2.37056 -0.00090 0.01669 -0.11095 -0.09423 -2.46480 D99 -0.30887 -0.00342 0.02116 -0.12670 -0.10558 -0.41445 D100 -1.56405 0.00016 0.00812 -0.02694 -0.01882 -1.58287 D101 0.50336 0.00143 0.00912 -0.02942 -0.02028 0.48308 D102 2.62802 0.00055 0.00642 -0.02358 -0.01716 2.61086 D103 2.71686 -0.00093 0.00161 -0.00959 -0.00797 2.70889 D104 -1.49892 0.00034 0.00261 -0.01206 -0.00942 -1.50834 D105 0.62574 -0.00054 -0.00008 -0.00623 -0.00631 0.61943 D106 0.65445 -0.00066 0.00693 -0.02678 -0.01985 0.63460 D107 2.72186 0.00061 0.00793 -0.02926 -0.02131 2.70055 D108 -1.43667 -0.00026 0.00524 -0.02342 -0.01819 -1.45486 D109 1.65213 0.00140 -0.01235 0.05598 0.04361 1.69575 D110 -0.55642 0.00039 -0.01060 0.05539 0.04482 -0.51160 D111 -2.62871 0.00116 -0.00877 0.04874 0.03995 -2.58876 D112 2.28689 0.01638 0.00608 0.04376 0.04984 2.33672 D113 -1.93875 0.01118 0.00513 0.03084 0.03594 -1.90281 D114 0.21217 0.00726 0.00373 0.03131 0.03507 0.24724 D115 -0.12501 0.00034 0.00842 -0.01857 -0.01016 -0.13517 D116 3.05540 0.00061 0.00423 -0.00237 0.00187 3.05727 D117 3.12398 -0.00549 -0.00228 0.00515 0.00287 3.12685 D118 1.04231 0.00103 -0.00082 0.00867 0.00783 1.05014 D119 -1.08362 0.00156 0.00160 0.00558 0.00720 -1.07642 D120 1.02971 -0.00517 -0.00063 0.00702 0.00642 1.03614 D121 -1.05196 0.00135 0.00084 0.01054 0.01139 -1.04058 D122 3.10529 0.00188 0.00325 0.00744 0.01075 3.11605 D123 -1.10993 -0.00321 -0.00003 0.01034 0.01033 -1.09960 D124 3.09158 0.00331 0.00144 0.01387 0.01529 3.10687 D125 0.96565 0.00384 0.00385 0.01077 0.01466 0.98031 D126 1.21001 -0.00087 -0.00355 0.02319 0.01961 1.22962 D127 -0.86189 0.00102 -0.00357 0.02434 0.02076 -0.84113 D128 -2.90996 0.00961 0.00065 0.02801 0.02865 -2.88130 D129 2.44587 -0.00063 0.00270 -0.01632 -0.01362 2.43225 D130 -0.75367 -0.00344 -0.00239 -0.03839 -0.04079 -0.79446 D131 -1.76509 0.00240 0.00499 -0.01131 -0.00631 -1.77140 D132 1.31855 -0.00041 -0.00010 -0.03338 -0.03348 1.28508 D133 0.32842 -0.00300 -0.00035 -0.01529 -0.01565 0.31277 D134 -2.87112 -0.00581 -0.00545 -0.03736 -0.04281 -2.91393 D135 1.49140 -0.00055 0.00039 -0.01021 -0.00981 1.48158 D136 -0.57883 -0.00027 0.00064 -0.01195 -0.01129 -0.59012 D137 -2.69617 -0.00043 0.00323 -0.02080 -0.01757 -2.71374 D138 -0.58848 -0.00085 -0.00261 0.00380 0.00124 -0.58724 D139 -2.65871 -0.00057 -0.00235 0.00207 -0.00024 -2.65894 D140 1.50714 -0.00073 0.00024 -0.00679 -0.00651 1.50063 D141 -2.69596 -0.00106 0.00142 -0.01221 -0.01078 -2.70674 D142 1.51700 -0.00078 0.00168 -0.01395 -0.01226 1.50474 D143 -0.60034 -0.00095 0.00427 -0.02280 -0.01854 -0.61888 D144 -0.34357 0.00122 0.00478 -0.02257 -0.01775 -0.36132 D145 -2.48083 0.00045 0.00313 -0.01160 -0.00845 -2.48928 D146 1.74114 -0.00188 0.00225 -0.02439 -0.02219 1.71896 D147 -2.48655 -0.00130 -0.00563 0.00388 -0.00178 -2.48833 D148 -0.37577 -0.00158 -0.00543 -0.00057 -0.00606 -0.38183 D149 1.63481 0.00067 -0.00412 0.00893 0.00489 1.63970 D150 0.65713 -0.00045 0.00073 0.02166 0.02244 0.67958 D151 2.73189 0.00025 0.00533 0.00771 0.01304 2.74493 D152 -1.55897 0.00005 0.00220 0.01557 0.01783 -1.54115 D153 2.72906 -0.00060 0.00003 0.02160 0.02167 2.75073 D154 -1.47937 0.00011 0.00464 0.00766 0.01227 -1.46710 D155 0.51295 -0.00009 0.00151 0.01552 0.01705 0.53000 D156 -1.48056 -0.00022 -0.00092 0.02813 0.02725 -1.45331 D157 0.59420 0.00049 0.00368 0.01419 0.01785 0.61205 D158 2.58652 0.00029 0.00055 0.02205 0.02263 2.60915 D159 1.07509 -0.00128 0.00793 -0.04826 -0.04031 1.03478 D160 -3.03708 -0.00093 0.00881 -0.05170 -0.04292 -3.07999 D161 -1.00590 -0.00108 0.00956 -0.05065 -0.04108 -1.04698 D162 -1.89362 -0.00059 -0.00199 -0.01293 -0.01489 -1.90851 D163 0.13448 0.00128 -0.00074 -0.02214 -0.02283 0.11165 D164 2.24884 0.00303 -0.00255 -0.01077 -0.01329 2.23554 D165 2.36422 -0.00231 -0.00842 0.00205 -0.00636 2.35786 D166 -1.89087 -0.00045 -0.00717 -0.00717 -0.01430 -1.90517 D167 0.22349 0.00130 -0.00898 0.00420 -0.00477 0.21873 D168 0.32930 -0.00258 -0.00510 -0.01423 -0.01931 0.30999 D169 2.35740 -0.00071 -0.00386 -0.02344 -0.02725 2.33015 D170 -1.81143 0.00104 -0.00567 -0.01208 -0.01772 -1.82914 D171 1.48001 0.00283 -0.02414 0.10383 0.07968 1.55969 D172 -0.75480 0.00018 -0.02366 0.10042 0.07683 -0.67796 D173 -2.82603 0.00158 -0.02295 0.09757 0.07457 -2.75147 D174 2.44762 -0.00005 -0.03061 0.08247 0.05191 2.49953 D175 -1.76427 -0.00097 -0.03278 0.08505 0.05225 -1.71202 D176 0.32478 0.00132 -0.03291 0.10365 0.07071 0.39550 D177 3.10200 -0.00129 0.00119 -0.02196 -0.02075 3.08125 D178 0.01968 0.00131 0.00604 0.00064 0.00666 0.02634 D179 3.14075 0.00000 -0.00026 0.00146 0.00120 -3.14123 D180 -1.05204 -0.00010 -0.00056 0.00145 0.00089 -1.05115 D181 1.05400 0.00013 0.00005 0.00163 0.00167 1.05567 D182 -2.68462 0.00155 -0.00572 0.02342 0.01768 -2.66694 D183 1.53400 -0.00067 -0.00430 0.00459 0.00029 1.53429 D184 -0.57181 -0.00005 -0.00181 0.00318 0.00137 -0.57044 D185 1.56903 0.00140 -0.00521 0.02260 0.01737 1.58639 D186 -0.49554 -0.00083 -0.00379 0.00376 -0.00003 -0.49556 D187 -2.60135 -0.00020 -0.00131 0.00235 0.00105 -2.60030 D188 -0.60023 0.00079 -0.00438 0.01226 0.00786 -0.59237 D189 -2.66480 -0.00144 -0.00296 -0.00657 -0.00953 -2.67433 D190 1.51258 -0.00081 -0.00048 -0.00799 -0.00846 1.50412 D191 -0.61848 0.00033 0.00179 -0.00197 -0.00021 -0.61869 D192 -2.67444 0.00021 0.00080 0.00228 0.00307 -2.67137 D193 1.57278 0.00098 0.00346 0.00041 0.00388 1.57666 D194 -1.94261 0.00060 -0.00418 0.02349 0.01930 -1.92331 D195 1.21006 0.00070 -0.00394 0.02633 0.02239 1.23245 D196 0.13818 0.00019 -0.00076 0.00860 0.00785 0.14602 D197 -2.99234 0.00029 -0.00051 0.01144 0.01094 -2.98140 D198 2.14194 -0.00019 -0.00273 0.01196 0.00922 2.15116 D199 -0.98857 -0.00009 -0.00249 0.01480 0.01231 -0.97626 D200 1.60795 -0.00022 0.00386 -0.01452 -0.01065 1.59730 D201 -0.48266 -0.00046 0.00322 -0.01594 -0.01271 -0.49537 D202 -2.57015 0.00014 0.00406 -0.01375 -0.00969 -2.57983 D203 -0.48055 -0.00034 0.00019 -0.00389 -0.00369 -0.48424 D204 -2.57116 -0.00059 -0.00044 -0.00531 -0.00575 -2.57690 D205 1.62454 0.00002 0.00040 -0.00313 -0.00273 1.62181 D206 -2.58433 0.00009 0.00313 -0.00871 -0.00558 -2.58991 D207 1.60824 -0.00016 0.00249 -0.01013 -0.00763 1.60061 D208 -0.47925 0.00045 0.00333 -0.00795 -0.00461 -0.48386 D209 1.14930 0.00078 0.00044 0.00259 0.00303 1.15233 D210 -0.96636 0.00092 -0.00228 0.01340 0.01111 -0.95525 D211 -2.98853 -0.00012 -0.00171 0.00574 0.00403 -2.98450 D212 0.81855 -0.00203 0.02025 -0.09180 -0.07155 0.74700 D213 2.94993 -0.00195 0.02146 -0.09518 -0.07372 2.87621 D214 -1.29428 -0.00088 0.02412 -0.09763 -0.07351 -1.36778 D215 -0.56942 0.00004 -0.00059 -0.00089 -0.00148 -0.57091 D216 1.47903 -0.00042 0.00291 -0.01557 -0.01266 1.46637 D217 -2.78383 -0.00144 0.00167 -0.02045 -0.01876 -2.80259 D218 1.52005 0.00044 0.00076 -0.00291 -0.00215 1.51790 D219 -2.71468 -0.00001 0.00426 -0.01758 -0.01333 -2.72801 D220 -0.69436 -0.00103 0.00302 -0.02247 -0.01943 -0.71379 D221 -2.65317 0.00057 0.00039 -0.00149 -0.00110 -2.65427 D222 -0.60472 0.00012 0.00389 -0.01617 -0.01228 -0.61699 D223 1.41561 -0.00090 0.00266 -0.02105 -0.01838 1.39723 D224 -3.07102 -0.00003 -0.00349 0.01470 0.01122 -3.05981 D225 -0.94522 0.00032 -0.00362 0.01470 0.01108 -0.93415 D226 1.14583 0.00045 -0.00369 0.01834 0.01465 1.16048 D227 -0.99893 0.00114 0.00321 0.00017 0.00341 -0.99551 D228 1.08071 0.00032 0.00301 -0.00215 0.00085 1.08157 D229 -3.08721 -0.00061 0.00112 -0.01007 -0.00902 -3.09622 D230 -3.03213 0.00081 -0.00085 0.01282 0.01201 -3.02012 D231 -0.95249 -0.00001 -0.00104 0.01050 0.00945 -0.94305 D232 1.16277 -0.00094 -0.00294 0.00258 -0.00042 1.16235 D233 1.20483 0.00082 0.00333 0.00581 0.00920 1.21403 D234 -2.99872 0.00000 0.00313 0.00348 0.00664 -2.99208 D235 -0.88345 -0.00094 0.00124 -0.00443 -0.00322 -0.88668 D236 1.27977 -0.00085 0.00016 -0.01812 -0.01796 1.26181 D237 -0.90912 -0.00109 0.00044 -0.02577 -0.02534 -0.93446 D238 -2.97628 -0.00106 0.00199 -0.02666 -0.02467 -3.00094 D239 -3.11345 -0.00007 0.00387 -0.01112 -0.00725 -3.12071 D240 0.01729 -0.00015 0.00366 -0.01389 -0.01023 0.00707 D241 3.10609 0.00007 -0.00062 0.00308 0.00246 3.10855 D242 -1.08797 -0.00008 -0.00091 0.00275 0.00185 -1.08613 D243 1.01650 0.00013 -0.00024 0.00254 0.00230 1.01880 Item Value Threshold Converged? Maximum Force 0.036519 0.000450 NO RMS Force 0.003340 0.000300 NO Maximum Displacement 0.579232 0.001800 NO RMS Displacement 0.134787 0.001200 NO Predicted change in Energy=-6.997779D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:52:55 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.681815 0.021117 -0.637066 2 6 0 5.485247 0.618878 -0.016725 3 6 0 5.491870 1.768676 -1.023110 4 6 0 6.917109 2.332636 -1.208310 5 6 0 7.969759 1.285865 -0.982521 6 1 0 4.868437 2.576094 -0.611480 7 1 0 6.955438 2.682473 -2.246761 8 1 0 9.010316 1.564855 -1.110161 9 1 0 5.740072 0.984276 0.987700 10 8 0 6.411008 -0.416487 -0.362159 11 8 0 4.204680 0.048359 -0.015038 12 8 0 5.032995 1.327030 -2.291805 13 1 0 4.142497 0.966373 -2.155074 14 8 0 7.147530 3.497613 -0.416051 15 1 0 7.295119 3.205108 0.498362 16 6 0 8.780960 -1.006049 -0.445047 17 8 0 8.635669 -2.261789 -0.904375 18 8 0 9.812772 -0.703514 0.106804 19 6 0 7.548940 -2.702625 -1.736991 20 1 0 7.355352 -1.988793 -2.545199 21 1 0 7.897964 -3.646138 -2.162905 22 1 0 6.643223 -2.865152 -1.150468 23 6 0 2.798750 -0.116651 1.935204 24 6 0 1.281620 -0.709826 0.114094 25 6 0 1.801358 -2.127601 0.387801 26 6 0 3.344943 -2.151065 0.561524 27 6 0 3.880605 -0.800021 1.106637 28 1 0 2.521525 -0.796799 2.756969 29 1 0 1.564442 -2.750184 -0.483845 30 1 0 3.516662 -2.922484 1.320729 31 1 0 4.778407 -0.956990 1.709575 32 1 0 1.713017 -0.364124 -0.835992 33 8 0 1.643085 0.186575 1.149306 34 8 0 -0.109776 -0.596656 -0.103544 35 8 0 1.212498 -2.651730 1.573693 36 1 0 0.456887 -3.187868 1.273848 37 8 0 4.020979 -2.537288 -0.617694 38 1 0 4.296383 -1.711002 -1.055095 39 6 0 3.277076 1.206840 2.564582 40 8 0 2.350740 2.147732 2.723719 41 8 0 4.419503 1.352432 2.939025 42 6 0 -1.987937 0.554146 0.783833 43 6 0 -3.589120 -0.762921 -0.409780 44 6 0 -3.323938 -1.760538 0.741047 45 6 0 -1.827727 -1.938988 1.086364 46 6 0 -1.004557 -0.599154 1.024066 47 1 0 -2.704805 0.581649 1.617901 48 1 0 -3.705147 -2.740896 0.418182 49 1 0 -1.832696 -2.304563 2.117032 50 1 0 -0.443279 -0.442655 1.943606 51 1 0 -3.502775 -1.252731 -1.389264 52 8 0 -2.668967 0.313398 -0.448263 53 8 0 -4.888598 -0.283297 -0.222253 54 8 0 -3.954881 -1.330266 1.934192 55 1 0 -4.913094 -1.265827 1.752386 56 8 0 -1.228783 -2.963058 0.297481 57 1 0 -0.900004 -2.522519 -0.505971 58 6 0 -1.318627 1.925694 0.750173 59 8 0 -1.810823 2.720220 -0.200584 60 8 0 -0.493291 2.272554 1.571038 61 6 0 -1.275428 4.061284 -0.237629 62 1 0 -1.789016 4.552348 -1.064923 63 1 0 -1.475512 4.573215 0.707746 64 1 0 -0.196408 4.031177 -0.412209 65 6 0 -7.191482 -0.421975 -0.975775 66 6 0 -7.173066 1.559818 0.403189 67 6 0 -6.124496 2.299317 -0.465540 68 6 0 -5.704155 1.459250 -1.688627 69 6 0 -5.737608 -0.033022 -1.344189 70 1 0 -7.708426 -0.695983 -1.900303 71 1 0 -5.236666 2.495164 0.152306 72 1 0 -6.455822 1.640238 -2.466667 73 1 0 -5.393341 -0.626085 -2.202693 74 1 0 -6.682987 0.973963 1.185738 75 8 0 -7.935855 0.656679 -0.428587 76 8 0 -8.044697 2.425046 1.022398 77 1 0 -8.293064 3.100766 0.365111 78 8 0 -6.708348 3.524838 -0.897582 79 1 0 -6.072903 3.942612 -1.499978 80 8 0 -4.469870 1.898814 -2.227285 81 1 0 -3.753799 1.635983 -1.614203 82 6 0 -7.235247 -1.629558 -0.021969 83 8 0 -7.720252 -2.714667 -0.644017 84 8 0 -6.896554 -1.621399 1.144833 85 1 0 1.503344 1.894436 2.295875 86 6 0 -7.831977 -3.904140 0.164996 87 1 0 -8.269286 -4.661199 -0.487414 88 1 0 -6.844930 -4.219373 0.516631 89 1 0 -8.476515 -3.713011 1.027344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1284156 0.0223141 0.0207168 Leave Link 202 at Thu Mar 27 05:52:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7708.4362053496 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:52:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.09D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 726 726 726 726 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:52:58 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:52:58 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.005906 -0.005333 0.002737 Rot= 0.999997 -0.002399 0.000224 0.000568 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86247416751 Leave Link 401 at Thu Mar 27 05:53:04 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.89010490964 DIIS: error= 2.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89010490964 IErMin= 1 ErrMin= 2.64D-03 ErrMax= 2.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-02 BMatP= 4.04D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.359 Goal= None Shift= 0.000 GapD= 1.359 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.99D-04 MaxDP=2.23D-02 OVMax= 2.92D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.99D-04 CP: 9.99D-01 E= -2856.96075079165 Delta-E= -0.070645882011 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96075079165 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-03 BMatP= 4.04D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.143D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.142D-01 0.101D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=1.72D-02 DE=-7.06D-02 OVMax= 2.19D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.13D-04 CP: 9.99D-01 1.04D+00 E= -2856.95823895350 Delta-E= 0.002511838156 Rises=F Damp=F DIIS: error= 2.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96075079165 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-03 BMatP= 1.68D-03 IDIUse=3 WtCom= 1.65D-01 WtEn= 8.35D-01 Coeff-Com: -0.479D-01 0.691D+00 0.357D+00 Coeff-En: 0.000D+00 0.707D+00 0.293D+00 Coeff: -0.793D-02 0.704D+00 0.304D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.62D-05 MaxDP=1.18D-02 DE= 2.51D-03 OVMax= 1.60D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.23D-05 CP: 9.99D-01 1.07D+00 4.57D-01 E= -2856.96238515827 Delta-E= -0.004146204772 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96238515827 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-05 BMatP= 1.68D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.221D-01 0.259D+00 0.102D+00 0.662D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.221D-01 0.258D+00 0.101D+00 0.662D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.11D-03 DE=-4.15D-03 OVMax= 1.04D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.07D-05 CP: 9.99D-01 1.08D+00 4.18D-01 7.95D-01 E= -2856.96241689172 Delta-E= -0.000031733454 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96241689172 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 5.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.635D-02 0.568D-01 0.904D-02 0.413D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.238D+00 0.762D+00 Coeff: -0.634D-02 0.567D-01 0.903D-02 0.413D+00 0.527D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=5.71D-04 DE=-3.17D-05 OVMax= 8.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96264749562 Delta-E= -0.000230603899 Rises=F Damp=F DIIS: error= 6.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96264749562 IErMin= 1 ErrMin= 6.56D-05 ErrMax= 6.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-06 BMatP= 7.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=5.71D-04 DE=-2.31D-04 OVMax= 3.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 E= -2856.96265294265 Delta-E= -0.000005447033 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96265294265 IErMin= 2 ErrMin= 2.99D-05 ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 7.57D-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= 0.209 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=3.98D-04 DE=-5.45D-06 OVMax= 4.81D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 9.98D-01 E= -2856.96265215827 Delta-E= 0.000000784383 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96265294265 IErMin= 2 ErrMin= 2.99D-05 ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-02 0.554D+00 0.441D+00 Coeff: 0.537D-02 0.554D+00 0.441D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.80D-04 DE= 7.84D-07 OVMax= 3.33D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.85D-07 CP: 1.00D+00 1.01D+00 4.46D-01 E= -2856.96265436297 Delta-E= -0.000002204702 Rises=F Damp=F DIIS: error= 6.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96265436297 IErMin= 4 ErrMin= 6.67D-06 ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-08 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-02 0.321D+00 0.274D+00 0.410D+00 Coeff: -0.484D-02 0.321D+00 0.274D+00 0.410D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=4.39D-05 DE=-2.20D-06 OVMax= 4.77D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.01D+00 4.61D-01 5.00D-01 E= -2856.96265443007 Delta-E= -0.000000067095 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96265443007 IErMin= 5 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 8.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.143D+00 0.124D+00 0.230D+00 0.506D+00 Coeff: -0.305D-02 0.143D+00 0.124D+00 0.230D+00 0.506D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.19D-08 MaxDP=7.49D-06 DE=-6.71D-08 OVMax= 7.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.58D-08 CP: 1.00D+00 1.01D+00 4.62D-01 5.08D-01 7.24D-01 E= -2856.96265443224 Delta-E= -0.000000002166 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96265443224 IErMin= 6 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.937D-03 0.353D-01 0.312D-01 0.679D-01 0.231D+00 0.635D+00 Coeff: -0.937D-03 0.353D-01 0.312D-01 0.679D-01 0.231D+00 0.635D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.12D-06 DE=-2.17D-09 OVMax= 2.88D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.01D+00 4.62D-01 5.13D-01 7.59D-01 CP: 8.67D-01 E= -2856.96265443250 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96265443250 IErMin= 7 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.732D-04 0.290D-03 0.693D-02 0.661D-01 0.401D+00 Coeff-Com: 0.526D+00 Coeff: -0.122D-03 0.732D-04 0.290D-03 0.693D-02 0.661D-01 0.401D+00 Coeff: 0.526D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.63D-09 MaxDP=1.12D-06 DE=-2.66D-10 OVMax= 1.62D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.49D-09 CP: 1.00D+00 1.01D+00 4.62D-01 5.16D-01 7.70D-01 CP: 9.13D-01 6.46D-01 E= -2856.96265443262 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 5.80D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96265443262 IErMin= 8 ErrMin= 5.80D-08 ErrMax= 5.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-12 BMatP= 5.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-04-0.464D-02-0.395D-02-0.466D-02 0.104D-01 0.166D+00 Coeff-Com: 0.337D+00 0.500D+00 Coeff: 0.501D-04-0.464D-02-0.395D-02-0.466D-02 0.104D-01 0.166D+00 Coeff: 0.337D+00 0.500D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=3.18D-07 DE=-1.24D-10 OVMax= 4.68D-07 SCF Done: E(RB3LYP) = -2856.96265443 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0087 KE= 2.832460601059D+03 PE=-2.210778406793D+04 EE= 8.709924607084D+03 Leave Link 502 at Thu Mar 27 05:56:18 2014, MaxMem= 1048576000 cpu: 1548.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:56:19 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 05:56:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:57:12 2014, MaxMem= 1048576000 cpu: 423.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.14114593D+00-1.34115694D+00-1.97426570D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002241279 -0.000725836 0.001379847 2 6 0.000529482 0.003457509 0.003040007 3 6 0.000315137 -0.000170167 0.000175802 4 6 0.000479737 0.000190373 -0.000836782 5 6 0.000519504 -0.001030180 -0.000124609 6 1 -0.000880045 -0.000464226 -0.001806664 7 1 0.000957200 0.000792925 0.000757738 8 1 -0.000529876 -0.000178446 -0.000670793 9 1 0.000756283 -0.000246942 -0.001042807 10 8 -0.000369014 -0.004527206 -0.002802927 11 8 -0.000065515 -0.001069774 -0.001207072 12 8 -0.000120367 0.000000274 0.000309660 13 1 0.000008442 -0.000284201 -0.000214498 14 8 -0.000962698 -0.001478897 0.000725057 15 1 0.000737459 0.000354395 0.000172378 16 6 -0.002063298 0.001979786 -0.001301567 17 8 -0.002030457 -0.002547626 0.001149180 18 8 0.001784509 0.002770141 0.000665774 19 6 0.000922161 0.002221940 -0.000448073 20 1 -0.000638131 0.000003667 0.000745355 21 1 -0.001162355 0.000671648 -0.000010090 22 1 -0.000828446 0.000310231 0.000115059 23 6 -0.000871952 0.000312662 0.001512276 24 6 0.004386695 0.001014973 -0.001317500 25 6 -0.003016537 -0.000504267 0.000643147 26 6 0.000288632 0.000573836 0.001306094 27 6 0.002292878 -0.000022909 -0.000292049 28 1 -0.000222492 0.000560168 -0.000239553 29 1 0.000756507 -0.000406599 0.000142060 30 1 0.001429044 0.000446067 -0.001042901 31 1 -0.001125632 0.000149212 0.000123361 32 1 -0.000210058 0.000832919 0.000369747 33 8 0.000600047 0.001357628 0.001247769 34 8 -0.002445977 -0.004882984 0.000183898 35 8 0.003484954 -0.001547888 -0.001213742 36 1 -0.004992250 0.001995440 0.001701716 37 8 -0.001094294 0.002109407 -0.000141379 38 1 0.001349078 -0.000692941 0.000548499 39 6 -0.000610310 -0.004468762 -0.000702485 40 8 -0.003229107 0.002016183 -0.001265104 41 8 0.001217186 0.000055774 0.000593358 42 6 0.000556265 0.002976770 0.000724136 43 6 0.001356619 -0.001138363 -0.002382149 44 6 -0.000148439 -0.000557872 0.000215384 45 6 0.000125341 0.000002099 0.002666413 46 6 -0.000980556 0.001207163 -0.001101249 47 1 0.000653809 -0.000016120 -0.000578452 48 1 0.000164314 0.000056142 0.001135173 49 1 0.001731875 -0.000037416 -0.000684496 50 1 -0.000633616 -0.000058400 -0.000376622 51 1 -0.000078484 -0.000088085 0.000544259 52 8 0.000642277 0.001072896 -0.000672543 53 8 -0.002972215 -0.002388947 0.001332004 54 8 0.000287527 -0.001886957 0.000212090 55 1 -0.000124686 0.001034155 -0.000313963 56 8 -0.001537676 0.000237212 -0.002112908 57 1 0.001288263 0.001091708 -0.000356120 58 6 -0.000951946 -0.002911306 0.002804682 59 8 -0.000374859 0.001513000 -0.002078221 60 8 0.002892849 -0.000395436 0.000576496 61 6 0.000273137 0.000100631 0.000114642 62 1 0.000374991 -0.000478213 0.000668801 63 1 0.000214478 -0.000271924 -0.000718870 64 1 -0.000816885 0.000145101 0.000136638 65 6 -0.002220345 -0.000309144 0.000308271 66 6 0.000964569 0.000403763 0.001983910 67 6 -0.000508616 -0.000906089 -0.000366023 68 6 -0.000660183 0.000494895 -0.000309579 69 6 0.003539278 0.002463929 -0.001732084 70 1 -0.000171716 -0.000470168 0.000736865 71 1 -0.000122196 0.000256377 0.000125918 72 1 0.000731049 -0.000267325 0.000112110 73 1 -0.000719586 -0.000256235 0.000420632 74 1 0.000296560 0.001060911 -0.000523073 75 8 0.000816669 -0.001229087 -0.001312579 76 8 -0.002697882 0.000115210 -0.000074811 77 1 0.002162037 0.000146126 0.000428002 78 8 0.000354307 -0.000056000 0.001011944 79 1 -0.000062431 0.000187829 -0.000488678 80 8 0.000094596 -0.002143620 -0.000155727 81 1 -0.000312164 0.001587165 0.000684704 82 6 -0.000480832 0.001434202 -0.001153093 83 8 -0.000181577 -0.001053176 -0.001005184 84 8 -0.000136405 -0.000125505 0.001581133 85 1 -0.000306857 0.000066779 -0.000851026 86 6 -0.000058692 -0.000182440 0.000297889 87 1 0.000372758 0.000764231 0.000371224 88 1 -0.000717588 0.000159142 -0.000149347 89 1 0.000495459 -0.000276918 -0.000623710 ------------------------------------------------------------------- Cartesian Forces: Max 0.004992250 RMS 0.001333032 Leave Link 716 at Thu Mar 27 05:57:12 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 0.012071447 RMS 0.001636277 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 = .16363D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.42D-03 DEPred=-7.00D-03 R= 4.89D-01 Trust test= 4.89D-01 RLast= 4.45D-01 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00307 0.00309 0.00431 0.00505 Eigenvalues --- 0.00519 0.00521 0.00544 0.00672 0.00798 Eigenvalues --- 0.00917 0.00974 0.01001 0.01016 0.01053 Eigenvalues --- 0.01095 0.01119 0.01273 0.01301 0.01322 Eigenvalues --- 0.01348 0.01355 0.01360 0.01402 0.01462 Eigenvalues --- 0.01477 0.01485 0.01491 0.01499 0.01508 Eigenvalues --- 0.01516 0.01566 0.01575 0.01605 0.01715 Eigenvalues --- 0.01762 0.01866 0.01911 0.02158 0.02192 Eigenvalues --- 0.02217 0.02336 0.02417 0.02876 0.03052 Eigenvalues --- 0.03064 0.03255 0.03440 0.03517 0.03809 Eigenvalues --- 0.04101 0.04304 0.04334 0.04381 0.04391 Eigenvalues --- 0.04529 0.04638 0.04677 0.04744 0.04848 Eigenvalues --- 0.04914 0.04948 0.04993 0.05058 0.05114 Eigenvalues --- 0.05146 0.05171 0.05176 0.05429 0.05477 Eigenvalues --- 0.05626 0.05639 0.05923 0.06041 0.06082 Eigenvalues --- 0.06326 0.06350 0.06407 0.06468 0.06508 Eigenvalues --- 0.06652 0.06697 0.06826 0.06895 0.07006 Eigenvalues --- 0.07032 0.07099 0.07185 0.07385 0.07778 Eigenvalues --- 0.08084 0.08125 0.08268 0.08839 0.09350 Eigenvalues --- 0.09417 0.09650 0.09823 0.10089 0.10266 Eigenvalues --- 0.10271 0.10687 0.10713 0.10800 0.10959 Eigenvalues --- 0.11158 0.11455 0.12422 0.12503 0.13569 Eigenvalues --- 0.13806 0.15291 0.15477 0.15839 0.15881 Eigenvalues --- 0.15950 0.15995 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 --- 0.16002 0.16017 0.16055 0.16391 0.16563 Eigenvalues --- 0.16812 0.17086 0.17667 0.17726 0.17921 Eigenvalues --- 0.18405 0.18910 0.19284 0.19465 0.19571 Eigenvalues --- 0.19659 0.19838 0.20129 0.20168 0.20272 Eigenvalues --- 0.20719 0.21433 0.22710 0.23463 0.24812 Eigenvalues --- 0.24938 0.24969 0.24982 0.24991 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25086 Eigenvalues --- 0.25697 0.25933 0.25978 0.26324 0.26519 Eigenvalues --- 0.26855 0.27207 0.27465 0.27569 0.27634 Eigenvalues --- 0.27739 0.27785 0.28189 0.28302 0.28315 Eigenvalues --- 0.28611 0.30265 0.30365 0.30416 0.30494 Eigenvalues --- 0.30556 0.30578 0.30622 0.30657 0.30736 Eigenvalues --- 0.30822 0.30841 0.30899 0.30920 0.31035 Eigenvalues --- 0.31067 0.31074 0.31134 0.31278 0.31289 Eigenvalues --- 0.31541 0.31592 0.31664 0.31745 0.31777 Eigenvalues --- 0.31896 0.31925 0.31931 0.31935 0.31959 Eigenvalues --- 0.32551 0.33422 0.33706 0.35751 0.37753 Eigenvalues --- 0.38297 0.38561 0.38921 0.40461 0.40652 Eigenvalues --- 0.40913 0.40980 0.41109 0.41293 0.41354 Eigenvalues --- 0.41569 0.41816 0.42213 0.42924 0.43000 Eigenvalues --- 0.43046 0.43160 0.43260 0.43366 0.43603 Eigenvalues --- 0.44202 0.44601 0.45676 0.46806 0.47467 Eigenvalues --- 0.50408 0.51939 0.52471 0.52600 0.53089 Eigenvalues --- 0.53120 0.53427 0.53505 0.53798 0.53924 Eigenvalues --- 0.54103 0.54148 0.54222 0.54274 0.54410 Eigenvalues --- 0.69511 0.85295 0.87834 0.90027 0.90396 Eigenvalues --- 0.97665 RFO step: Lambda=-5.38462526D-03 EMin= 3.00932123D-03 Quartic linear search produced a step of -0.23100. Iteration 1 RMS(Cart)= 0.22533517 RMS(Int)= 0.00556082 Iteration 2 RMS(Cart)= 0.03096650 RMS(Int)= 0.00009861 Iteration 3 RMS(Cart)= 0.00033048 RMS(Int)= 0.00004186 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004186 ITry= 1 IFail=0 DXMaxC= 1.35D+00 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53663 -0.00139 -0.00034 -0.00280 -0.00314 2.53348 R2 2.59245 -0.00128 -0.00032 0.00390 0.00358 2.59603 R3 2.86595 -0.00645 -0.00262 -0.00857 -0.01119 2.85476 R4 2.88757 0.00040 0.00133 -0.00129 0.00005 2.88762 R5 2.07639 -0.00086 -0.00195 0.00147 -0.00048 2.07591 R6 2.70458 -0.00053 -0.00024 0.00700 0.00676 2.71134 R7 2.64922 0.00014 -0.00008 0.00664 0.00657 2.65579 R8 2.91756 0.00133 0.00026 0.00274 0.00300 2.92056 R9 2.07873 -0.00052 -0.00126 0.00127 0.00001 2.07874 R10 2.68262 0.00004 0.00010 0.00032 0.00042 2.68304 R11 2.83760 -0.00012 0.00027 -0.00295 -0.00268 2.83492 R12 2.07202 -0.00043 -0.00187 0.00300 0.00113 2.07315 R13 2.69771 -0.00046 0.00081 -0.00216 -0.00135 2.69636 R14 2.05006 -0.00048 -0.00082 0.00037 -0.00046 2.04960 R15 2.72732 0.00084 -0.00094 0.00456 0.00363 2.73095 R16 1.83387 0.00007 -0.00008 0.00042 0.00034 1.83421 R17 1.83556 0.00017 0.00017 0.00001 0.00018 1.83574 R18 2.54165 -0.00074 -0.00009 0.00535 0.00526 2.54690 R19 2.28391 0.00252 -0.00079 0.00530 0.00452 2.28843 R20 2.71790 0.00007 -0.00019 0.00188 0.00169 2.71959 R21 2.07029 -0.00044 -0.00088 0.00029 -0.00059 2.06971 R22 2.06442 -0.00095 -0.00134 0.00040 -0.00094 2.06348 R23 2.06209 0.00071 -0.00067 -0.00020 -0.00087 2.06123 R24 2.88078 0.00175 0.00089 0.00227 0.00315 2.88393 R25 2.08278 -0.00047 -0.00115 0.00148 0.00033 2.08310 R26 2.70247 -0.00406 -0.00075 -0.00017 -0.00092 2.70155 R27 2.91321 -0.00381 -0.00178 -0.00774 -0.00953 2.90368 R28 2.90005 -0.00171 -0.00094 -0.00092 -0.00187 2.89818 R29 2.07722 -0.00014 -0.00180 0.00315 0.00134 2.07856 R30 2.67639 -0.00190 -0.00003 0.00171 0.00168 2.67806 R31 2.66991 -0.00059 -0.00256 0.01152 0.00896 2.67887 R32 2.93570 0.00193 0.00173 0.00311 0.00485 2.94056 R33 2.07311 -0.00005 -0.00185 0.00289 0.00104 2.07415 R34 2.69099 0.00087 0.00095 0.00151 0.00245 2.69344 R35 2.93328 0.00002 -0.00002 -0.00210 -0.00210 2.93118 R36 2.07092 -0.00081 -0.00187 0.00160 -0.00027 2.07066 R37 2.67030 -0.00061 0.00066 -0.00411 -0.00345 2.66685 R38 2.06510 -0.00088 -0.00160 0.00097 -0.00063 2.06447 R39 2.72025 -0.00180 -0.00125 0.00244 0.00119 2.72144 R40 1.84023 0.00225 -0.00069 0.00385 0.00317 1.84339 R41 1.84180 -0.00045 0.00000 -0.00087 -0.00087 1.84093 R42 2.51319 0.00369 0.00063 0.00410 0.00473 2.51793 R43 2.28847 0.00134 -0.00093 0.00528 0.00436 2.29283 R44 1.85664 0.00062 0.00016 0.00178 0.00195 1.85859 R45 2.89988 -0.00324 -0.00165 0.00287 0.00119 2.90107 R46 2.07898 -0.00087 -0.00124 0.00089 -0.00035 2.07863 R47 2.69895 -0.00049 -0.00029 -0.00039 -0.00071 2.69824 R48 2.88470 -0.00139 -0.00036 -0.00742 -0.00778 2.87692 R49 2.92142 0.00167 0.00144 0.00336 0.00483 2.92625 R50 2.07591 -0.00045 -0.00157 0.00182 0.00025 2.07616 R51 2.67690 0.00175 0.00059 0.00696 0.00755 2.68445 R52 2.64146 0.00203 0.00103 0.00688 0.00792 2.64938 R53 2.92128 0.00090 0.00014 0.00102 0.00119 2.92247 R54 2.07927 -0.00044 -0.00149 0.00168 0.00020 2.07947 R55 2.67703 -0.00042 -0.00017 -0.00047 -0.00064 2.67639 R56 2.97393 -0.00088 -0.00106 -0.00427 -0.00534 2.96859 R57 2.06659 -0.00064 -0.00186 0.00231 0.00046 2.06705 R58 2.69231 0.00031 0.00042 -0.00069 -0.00027 2.69203 R59 2.05718 -0.00065 -0.00101 -0.00079 -0.00180 2.05538 R60 2.70052 -0.00025 -0.00114 0.00457 0.00342 2.70394 R61 1.84708 0.00025 -0.00012 0.00057 0.00045 1.84753 R62 1.83965 0.00122 -0.00026 0.00198 0.00173 1.84138 R63 2.51941 0.00207 0.00080 0.00244 0.00324 2.52266 R64 2.29531 0.00224 -0.00078 0.00271 0.00193 2.29723 R65 2.72964 -0.00046 -0.00051 -0.00037 -0.00088 2.72876 R66 2.06087 -0.00090 -0.00127 -0.00004 -0.00131 2.05956 R67 2.06650 -0.00079 -0.00098 -0.00033 -0.00131 2.06519 R68 2.06635 -0.00083 -0.00100 -0.00041 -0.00142 2.06494 R69 2.92802 0.00216 0.00053 0.00679 0.00733 2.93535 R70 2.06756 -0.00042 -0.00172 0.00278 0.00106 2.06862 R71 2.68381 -0.00041 0.00077 -0.00160 -0.00083 2.68298 R72 2.90915 -0.00097 -0.00129 -0.00166 -0.00295 2.90620 R73 2.92819 -0.00045 0.00073 -0.00285 -0.00212 2.92607 R74 2.06645 -0.00081 -0.00179 0.00137 -0.00042 2.06604 R75 2.73153 0.00169 0.00015 0.00392 0.00408 2.73561 R76 2.59917 0.00066 0.00025 0.00281 0.00306 2.60223 R77 2.91431 0.00038 0.00005 0.00338 0.00342 2.91773 R78 2.07727 0.00002 -0.00095 0.00218 0.00123 2.07850 R79 2.69208 -0.00016 0.00001 -0.00084 -0.00083 2.69125 R80 2.89482 -0.00057 -0.00138 0.00410 0.00273 2.89755 R81 2.07277 -0.00062 -0.00174 0.00212 0.00038 2.07315 R82 2.67703 -0.00056 0.00045 -0.00214 -0.00168 2.67535 R83 2.07636 -0.00041 -0.00144 0.00152 0.00008 2.07644 R84 1.84218 -0.00073 -0.00008 -0.00166 -0.00174 1.84043 R85 1.83333 0.00035 0.00022 0.00025 0.00047 1.83380 R86 1.84933 -0.00023 -0.00009 -0.00063 -0.00072 1.84861 R87 2.53508 0.00102 0.00038 0.00286 0.00324 2.53832 R88 2.29600 0.00148 -0.00067 0.00366 0.00299 2.29899 R89 2.72660 -0.00045 -0.00050 -0.00092 -0.00142 2.72518 R90 2.06146 -0.00090 -0.00123 -0.00001 -0.00124 2.06022 R91 2.06774 -0.00074 -0.00097 -0.00014 -0.00111 2.06664 R92 2.06630 -0.00083 -0.00102 -0.00033 -0.00135 2.06495 A1 2.15415 0.00205 0.00059 0.00166 0.00223 2.15639 A2 2.11211 0.00350 0.00150 -0.00450 -0.00303 2.10908 A3 2.01522 -0.00548 -0.00200 0.00349 0.00146 2.01668 A4 1.92924 -0.00001 0.00189 -0.00053 0.00137 1.93061 A5 1.96339 -0.00023 0.00152 -0.00914 -0.00761 1.95578 A6 1.88702 0.00197 0.00076 -0.00572 -0.00497 1.88204 A7 1.88724 0.00057 0.00040 0.00141 0.00182 1.88906 A8 1.92418 0.00076 -0.00124 0.00764 0.00640 1.93058 A9 1.87208 -0.00314 -0.00360 0.00690 0.00327 1.87534 A10 1.93678 -0.00049 0.00186 -0.00410 -0.00225 1.93454 A11 1.87906 0.00009 -0.00096 0.00419 0.00322 1.88228 A12 1.93169 0.00035 0.00036 -0.00178 -0.00141 1.93028 A13 1.87544 0.00077 -0.00019 0.00499 0.00480 1.88025 A14 1.88057 -0.00017 -0.00045 0.00335 0.00290 1.88347 A15 1.96015 -0.00056 -0.00057 -0.00666 -0.00723 1.95291 A16 1.95461 -0.00013 0.00088 -0.00238 -0.00150 1.95311 A17 1.83633 0.00038 0.00031 0.00701 0.00733 1.84366 A18 1.96116 -0.00002 0.00062 -0.00240 -0.00180 1.95936 A19 1.91806 -0.00045 -0.00016 -0.00165 -0.00181 1.91624 A20 1.95226 0.00021 -0.00096 -0.00088 -0.00184 1.95042 A21 1.83340 0.00000 -0.00073 0.00101 0.00028 1.83368 A22 2.14735 -0.00104 0.00003 -0.00080 -0.00077 2.14658 A23 2.06956 0.00066 0.00081 0.00069 0.00150 2.07106 A24 2.06626 0.00038 -0.00085 0.00012 -0.00072 2.06553 A25 2.00072 -0.00081 0.00017 -0.00320 -0.00303 1.99769 A26 2.03227 0.00011 -0.00051 0.00783 0.00732 2.03960 A27 1.86118 0.00049 -0.00070 0.00581 0.00512 1.86630 A28 1.87678 0.00087 0.00009 0.00591 0.00600 1.88278 A29 2.10693 -0.01155 -0.00452 -0.00646 -0.01099 2.09594 A30 2.10251 0.00341 0.00115 -0.00475 -0.00360 2.09891 A31 2.07358 0.00815 0.00299 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-0.00031 0.00146 -0.02537 -0.02392 0.59551 D106 0.63460 -0.00024 0.00459 -0.02011 -0.01553 0.61906 D107 2.70055 0.00037 0.00492 -0.01645 -0.01152 2.68903 D108 -1.45486 0.00041 0.00420 -0.02003 -0.01583 -1.47069 D109 1.69575 0.00042 -0.01007 0.02661 0.01657 1.71231 D110 -0.51160 0.00085 -0.01035 0.02987 0.01949 -0.49212 D111 -2.58876 0.00131 -0.00923 0.03320 0.02397 -2.56479 D112 2.33672 -0.00724 -0.01151 -0.02166 -0.03296 2.30377 D113 -1.90281 -0.00477 -0.00830 -0.01858 -0.02707 -1.92988 D114 0.24724 -0.00540 -0.00810 -0.04177 -0.04989 0.19735 D115 -0.13517 -0.00012 0.00235 0.01987 0.02230 -0.11287 D116 3.05727 -0.00102 -0.00043 -0.02126 -0.02177 3.03550 D117 3.12685 -0.00029 -0.00066 -0.02017 -0.02082 3.10603 D118 1.05014 0.00066 -0.00181 0.00259 0.00076 1.05090 D119 -1.07642 -0.00063 -0.00166 -0.00110 -0.00275 -1.07917 D120 1.03614 -0.00031 -0.00148 -0.01481 -0.01627 1.01987 D121 -1.04058 0.00064 -0.00263 0.00795 0.00531 -1.03526 D122 3.11605 -0.00065 -0.00248 0.00426 0.00181 3.11786 D123 -1.09960 -0.00096 -0.00239 -0.01859 -0.02096 -1.12056 D124 3.10687 -0.00001 -0.00353 0.00417 0.00062 3.10749 D125 0.98031 -0.00130 -0.00339 0.00048 -0.00289 0.97742 D126 1.22962 -0.00075 -0.00453 -0.00447 -0.00903 1.22059 D127 -0.84113 -0.00106 -0.00480 -0.00166 -0.00647 -0.84759 D128 -2.88130 -0.00405 -0.00662 0.00233 -0.00430 -2.88560 D129 2.43225 -0.00048 0.00315 -0.01601 -0.01287 2.41937 D130 -0.79446 0.00085 0.00942 0.00751 0.01695 -0.77750 D131 -1.77140 -0.00130 0.00146 -0.01374 -0.01230 -1.78371 D132 1.28508 0.00003 0.00773 0.00977 0.01752 1.30260 D133 0.31277 0.00091 0.00361 -0.01929 -0.01570 0.29707 D134 -2.91393 0.00225 0.00989 0.00422 0.01412 -2.89981 D135 1.48158 0.00035 0.00227 0.00903 0.01129 1.49287 D136 -0.59012 -0.00033 0.00261 0.00692 0.00953 -0.58059 D137 -2.71374 -0.00036 0.00406 0.00898 0.01304 -2.70070 D138 -0.58724 0.00110 -0.00029 0.01354 0.01325 -0.57399 D139 -2.65894 0.00043 0.00005 0.01144 0.01149 -2.64745 D140 1.50063 0.00040 0.00150 0.01349 0.01500 1.51563 D141 -2.70674 0.00127 0.00249 0.01189 0.01437 -2.69237 D142 1.50474 0.00059 0.00283 0.00978 0.01262 1.51736 D143 -0.61888 0.00056 0.00428 0.01184 0.01613 -0.60275 D144 -0.36132 -0.00060 0.00410 -0.00822 -0.00416 -0.36548 D145 -2.48928 -0.00040 0.00195 -0.00712 -0.00518 -2.49446 D146 1.71896 0.00042 0.00512 -0.01044 -0.00532 1.71364 D147 -2.48833 -0.00285 0.00041 -0.08803 -0.08760 -2.57593 D148 -0.38183 -0.00173 0.00140 -0.08663 -0.08522 -0.46705 D149 1.63970 -0.00298 -0.00113 -0.08820 -0.08936 1.55034 D150 0.67958 -0.00057 -0.00518 -0.00866 -0.01386 0.66572 D151 2.74493 -0.00037 -0.00301 0.00409 0.00112 2.74605 D152 -1.54115 0.00077 -0.00412 0.01565 0.01154 -1.52961 D153 2.75073 -0.00007 -0.00501 -0.00654 -0.01158 2.73915 D154 -1.46710 0.00013 -0.00283 0.00620 0.00340 -1.46370 D155 0.53000 0.00126 -0.00394 0.01776 0.01383 0.54383 D156 -1.45331 -0.00057 -0.00629 -0.00998 -0.01630 -1.46961 D157 0.61205 -0.00037 -0.00412 0.00276 -0.00133 0.61072 D158 2.60915 0.00076 -0.00523 0.01432 0.00910 2.61825 D159 1.03478 -0.00012 0.00931 -0.02930 -0.02000 1.01478 D160 -3.07999 -0.00102 0.00991 -0.02853 -0.01861 -3.09860 D161 -1.04698 -0.00073 0.00949 -0.02955 -0.02005 -1.06703 D162 -1.90851 -0.00209 0.00344 -0.01510 -0.01156 -1.92007 D163 0.11165 -0.00012 0.00527 -0.00063 0.00463 0.11628 D164 2.23554 -0.00084 0.00307 0.00659 0.00960 2.24514 D165 2.35786 -0.00219 0.00147 -0.03513 -0.03356 2.32430 D166 -1.90517 -0.00022 0.00330 -0.02066 -0.01737 -1.92253 D167 0.21873 -0.00094 0.00110 -0.01344 -0.01240 0.20633 D168 0.30999 -0.00247 0.00446 -0.03594 -0.03137 0.27862 D169 2.33015 -0.00050 0.00629 -0.02147 -0.01518 2.31497 D170 -1.82914 -0.00122 0.00409 -0.01425 -0.01021 -1.83936 D171 1.55969 0.00009 -0.01840 0.02509 0.00675 1.56644 D172 -0.67796 0.00101 -0.01775 0.03839 0.02056 -0.65741 D173 -2.75147 0.00093 -0.01722 0.04033 0.02313 -2.72833 D174 2.49953 0.00120 -0.01199 0.02674 0.01472 2.51425 D175 -1.71202 0.00080 -0.01207 0.02463 0.01260 -1.69943 D176 0.39550 0.00048 -0.01633 0.03183 0.01549 0.41099 D177 3.08125 0.00075 0.00479 0.01473 0.01947 3.10072 D178 0.02634 -0.00056 -0.00154 -0.00961 -0.01110 0.01524 D179 -3.14123 0.00001 -0.00028 0.00050 0.00022 -3.14101 D180 -1.05115 -0.00004 -0.00021 -0.00029 -0.00050 -1.05164 D181 1.05567 0.00007 -0.00039 0.00153 0.00114 1.05682 D182 -2.66694 -0.00055 -0.00409 0.00519 0.00111 -2.66583 D183 1.53429 0.00029 -0.00007 -0.00196 -0.00202 1.53227 D184 -0.57044 0.00023 -0.00032 0.00419 0.00386 -0.56658 D185 1.58639 -0.00071 -0.00401 0.00740 0.00339 1.58978 D186 -0.49556 0.00012 0.00001 0.00025 0.00026 -0.49530 D187 -2.60030 0.00007 -0.00024 0.00641 0.00614 -2.59415 D188 -0.59237 -0.00094 -0.00182 -0.00556 -0.00738 -0.59976 D189 -2.67433 -0.00011 0.00220 -0.01271 -0.01051 -2.68484 D190 1.50412 -0.00016 0.00195 -0.00656 -0.00463 1.49949 D191 -0.61869 -0.00054 0.00005 -0.00305 -0.00300 -0.62169 D192 -2.67137 -0.00033 -0.00071 0.00046 -0.00026 -2.67164 D193 1.57666 0.00085 -0.00090 0.01295 0.01204 1.58869 D194 -1.92331 0.00029 -0.00446 0.02786 0.02344 -1.89987 D195 1.23245 0.00030 -0.00517 0.02915 0.02402 1.25647 D196 0.14602 0.00046 -0.00181 0.02227 0.02044 0.16646 D197 -2.98140 0.00046 -0.00253 0.02356 0.02101 -2.96039 D198 2.15116 0.00025 -0.00213 0.01658 0.01443 2.16560 D199 -0.97626 0.00026 -0.00284 0.01787 0.01501 -0.96125 D200 1.59730 0.00018 0.00246 0.00400 0.00647 1.60377 D201 -0.49537 -0.00011 0.00294 0.00044 0.00338 -0.49199 D202 -2.57983 0.00028 0.00224 0.00788 0.01012 -2.56972 D203 -0.48424 0.00019 0.00085 0.00290 0.00376 -0.48048 D204 -2.57690 -0.00010 0.00133 -0.00066 0.00067 -2.57624 D205 1.62181 0.00029 0.00063 0.00678 0.00741 1.62922 D206 -2.58991 0.00024 0.00129 0.00625 0.00754 -2.58237 D207 1.60061 -0.00005 0.00176 0.00269 0.00445 1.60505 D208 -0.48386 0.00034 0.00107 0.01013 0.01119 -0.47267 D209 1.15233 0.00052 -0.00070 0.00099 0.00029 1.15263 D210 -0.95525 0.00052 -0.00257 0.00326 0.00071 -0.95453 D211 -2.98450 -0.00024 -0.00093 -0.00573 -0.00667 -2.99117 D212 0.74700 -0.00150 0.01653 -0.04612 -0.02960 0.71740 D213 2.87621 -0.00133 0.01703 -0.04651 -0.02949 2.84672 D214 -1.36778 -0.00047 0.01698 -0.03691 -0.01992 -1.38770 D215 -0.57091 -0.00043 0.00034 -0.00423 -0.00390 -0.57481 D216 1.46637 -0.00036 0.00292 -0.00371 -0.00078 1.46559 D217 -2.80259 -0.00019 0.00433 -0.00735 -0.00303 -2.80562 D218 1.51790 -0.00010 0.00050 -0.00145 -0.00096 1.51694 D219 -2.72801 -0.00003 0.00308 -0.00093 0.00216 -2.72585 D220 -0.71379 0.00014 0.00449 -0.00457 -0.00008 -0.71387 D221 -2.65427 -0.00014 0.00025 -0.00399 -0.00375 -2.65801 D222 -0.61699 -0.00007 0.00284 -0.00347 -0.00062 -0.61762 D223 1.39723 0.00009 0.00425 -0.00711 -0.00287 1.39436 D224 -3.05981 0.00009 -0.00259 0.00513 0.00255 -3.05726 D225 -0.93415 0.00018 -0.00256 0.00931 0.00675 -0.92740 D226 1.16048 0.00029 -0.00338 0.01011 0.00672 1.16720 D227 -0.99551 -0.00084 -0.00079 -0.00595 -0.00675 -1.00227 D228 1.08157 0.00041 -0.00020 0.00087 0.00067 1.08224 D229 -3.09622 -0.00005 0.00208 -0.01131 -0.00922 -3.10544 D230 -3.02012 -0.00121 -0.00277 -0.01261 -0.01539 -3.03552 D231 -0.94305 0.00004 -0.00218 -0.00579 -0.00797 -0.95101 D232 1.16235 -0.00042 0.00010 -0.01797 -0.01786 1.14449 D233 1.21403 -0.00103 -0.00213 -0.00739 -0.00953 1.20450 D234 -2.99208 0.00022 -0.00153 -0.00057 -0.00211 -2.99418 D235 -0.88668 -0.00024 0.00074 -0.01274 -0.01199 -0.89867 D236 1.26181 -0.00098 0.00415 -0.04082 -0.03667 1.22514 D237 -0.93446 -0.00125 0.00585 -0.04263 -0.03678 -0.97124 D238 -3.00094 -0.00082 0.00570 -0.03790 -0.03220 -3.03314 D239 -3.12071 0.00005 0.00168 0.00120 0.00288 -3.11783 D240 0.00707 0.00004 0.00236 0.00001 0.00237 0.00944 D241 3.10855 0.00006 -0.00057 0.00243 0.00187 3.11042 D242 -1.08613 -0.00002 -0.00043 0.00130 0.00087 -1.08526 D243 1.01880 0.00013 -0.00053 0.00324 0.00272 1.02151 Item Value Threshold Converged? Maximum Force 0.012071 0.000450 NO RMS Force 0.001636 0.000300 NO Maximum Displacement 1.348551 0.001800 NO RMS Displacement 0.250852 0.001200 NO Predicted change in Energy=-3.794763D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:57:13 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.736886 -0.063961 -0.646044 2 6 0 5.532681 0.616670 -0.139850 3 6 0 5.559189 1.611056 -1.299793 4 6 0 6.989548 2.149178 -1.530130 5 6 0 8.034278 1.139300 -1.157018 6 1 0 4.920217 2.463998 -1.027300 7 1 0 7.053035 2.370389 -2.602782 8 1 0 9.076713 1.395307 -1.312427 9 1 0 5.780887 1.118307 0.805409 10 8 0 6.459654 -0.461300 -0.332962 11 8 0 4.244103 0.058866 -0.080505 12 8 0 5.127921 0.988932 -2.500962 13 1 0 4.235969 0.643541 -2.335938 14 8 0 7.207595 3.400429 -0.879953 15 1 0 7.347395 3.224962 0.065219 16 6 0 8.827140 -1.056342 -0.316411 17 8 0 8.660400 -2.362925 -0.601896 18 8 0 9.872048 -0.677583 0.164415 19 6 0 7.541821 -2.882997 -1.343139 20 1 0 7.322699 -2.261721 -2.218099 21 1 0 7.859188 -3.874085 -1.673853 22 1 0 6.655918 -2.966216 -0.712269 23 6 0 2.809412 0.150882 1.865207 24 6 0 1.288344 -0.632361 0.116829 25 6 0 1.791927 -2.014600 0.550309 26 6 0 3.335893 -2.034905 0.742991 27 6 0 3.890461 -0.640072 1.133949 28 1 0 2.514549 -0.412813 2.765449 29 1 0 1.552871 -2.725268 -0.251260 30 1 0 3.503292 -2.722314 1.579713 31 1 0 4.776581 -0.739328 1.765166 32 1 0 1.708747 -0.387511 -0.869655 33 8 0 1.660518 0.372816 1.043908 34 8 0 -0.111634 -0.568957 -0.096755 35 8 0 1.178787 -2.388100 1.781594 36 1 0 0.367125 -2.880677 1.557680 37 8 0 4.011042 -2.551378 -0.383516 38 1 0 4.313784 -1.782224 -0.899045 39 6 0 3.305700 1.532653 2.318455 40 8 0 2.411837 2.519752 2.273629 41 8 0 4.445510 1.699481 2.699415 42 6 0 -2.020956 0.538698 0.840244 43 6 0 -3.585563 -0.773083 -0.417075 44 6 0 -3.287761 -1.825536 0.679068 45 6 0 -1.787200 -1.965325 1.026137 46 6 0 -1.009339 -0.600524 1.028894 47 1 0 -2.739586 0.509127 1.672482 48 1 0 -3.629470 -2.800410 0.299925 49 1 0 -1.768408 -2.390218 2.033900 50 1 0 -0.451879 -0.473027 1.954088 51 1 0 -3.485798 -1.203915 -1.422796 52 8 0 -2.697125 0.335239 -0.400786 53 8 0 -4.901703 -0.342029 -0.199025 54 8 0 -3.942970 -1.492289 1.889649 55 1 0 -4.900902 -1.437490 1.702021 56 8 0 -1.148318 -2.908809 0.171123 57 1 0 -0.829393 -2.397696 -0.594734 58 6 0 -1.391385 1.924444 0.872599 59 8 0 -1.894171 2.744185 -0.053294 60 8 0 -0.563557 2.254303 1.699450 61 6 0 -1.380054 4.093542 -0.046642 62 1 0 -1.901767 4.599987 -0.858526 63 1 0 -1.588807 4.572771 0.913091 64 1 0 -0.301427 4.087209 -0.221437 65 6 0 -7.193714 -0.387987 -1.031975 66 6 0 -7.236327 1.408636 0.590185 67 6 0 -6.166163 2.250385 -0.147226 68 6 0 -5.699679 1.571690 -1.453249 69 6 0 -5.726876 0.046125 -1.301659 70 1 0 -7.678519 -0.541542 -2.001345 71 1 0 -5.299516 2.372776 0.518890 72 1 0 -6.423651 1.842042 -2.231915 73 1 0 -5.359310 -0.432057 -2.220138 74 1 0 -6.768525 0.736179 1.314249 75 8 0 -7.959979 0.612951 -0.378741 76 8 0 -8.135713 2.194714 1.275328 77 1 0 -8.339128 2.952020 0.697727 78 8 0 -6.745535 3.518799 -0.436456 79 1 0 -6.098291 4.011928 -0.965215 80 8 0 -4.454447 2.085084 -1.889285 81 1 0 -3.757341 1.782015 -1.273533 82 6 0 -7.278384 -1.711477 -0.253310 83 8 0 -7.720262 -2.700164 -1.047970 84 8 0 -7.005369 -1.866080 0.922111 85 1 0 1.569764 2.235494 1.852409 86 6 0 -7.872131 -3.990385 -0.421934 87 1 0 -8.263963 -4.644644 -1.201037 88 1 0 -6.906775 -4.354704 -0.059499 89 1 0 -8.568596 -3.922958 0.417373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1299165 0.0221345 0.0204962 Leave Link 202 at Thu Mar 27 05:57:13 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7704.9088471463 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:57:13 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:57:15 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:57:15 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.002756 0.005197 -0.004864 Rot= 0.999991 0.003874 -0.001382 -0.000894 Ang= 0.48 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86204475313 Leave Link 401 at Thu Mar 27 05:57:21 2014, MaxMem= 1048576000 cpu: 43.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.76498837147 DIIS: error= 4.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.76498837147 IErMin= 1 ErrMin= 4.81D-03 ErrMax= 4.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-01 BMatP= 1.06D-01 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.81D-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=6.44D-04 MaxDP=3.28D-02 OVMax= 4.41D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.44D-04 CP: 9.98D-01 E= -2856.95888202779 Delta-E= -0.193893656322 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95888202779 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-03 BMatP= 1.06D-01 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.396D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.392D-01 0.104D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=1.66D-02 DE=-1.94D-01 OVMax= 1.42D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.38D-04 CP: 9.97D-01 1.06D+00 E= -2856.95744431728 Delta-E= 0.001437710514 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95888202779 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-03 BMatP= 2.89D-03 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: -0.479D-01 0.653D+00 0.395D+00 Coeff-En: 0.000D+00 0.603D+00 0.397D+00 Coeff: -0.852D-02 0.612D+00 0.397D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.10D-05 MaxDP=1.44D-02 DE= 1.44D-03 OVMax= 1.39D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.92D-05 CP: 9.97D-01 1.08D+00 4.12D-01 E= -2856.96201942593 Delta-E= -0.004575108655 Rises=F Damp=F DIIS: error= 6.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96201942593 IErMin= 4 ErrMin= 6.55D-04 ErrMax= 6.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 2.89D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03 Coeff-Com: -0.210D-01 0.241D+00 0.232D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D-01 0.240D+00 0.231D+00 0.550D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=3.79D-03 DE=-4.58D-03 OVMax= 5.05D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.64D-05 CP: 9.97D-01 1.09D+00 4.83D-01 6.87D-01 E= -2856.96222655910 Delta-E= -0.000207133171 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96222655910 IErMin= 5 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-05 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.607D-02 0.536D-01 0.907D-01 0.378D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.163D+00 0.837D+00 Coeff: -0.605D-02 0.535D-01 0.906D-01 0.378D+00 0.484D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=1.14D-03 DE=-2.07D-04 OVMax= 1.80D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.84D-06 CP: 9.97D-01 1.09D+00 4.88D-01 7.73D-01 6.31D-01 E= -2856.96227671475 Delta-E= -0.000050155644 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96227671475 IErMin= 6 ErrMin= 2.53D-05 ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 6.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-03 0.570D-03 0.178D-01 0.114D+00 0.214D+00 0.654D+00 Coeff: -0.716D-03 0.570D-03 0.178D-01 0.114D+00 0.214D+00 0.654D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=1.46D-04 DE=-5.02D-05 OVMax= 2.20D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96262119795 Delta-E= -0.000344483202 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96262119795 IErMin= 1 ErrMin= 7.05D-05 ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-06 BMatP= 7.38D-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=2.42D-06 MaxDP=1.46D-04 DE=-3.44D-04 OVMax= 3.08D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -2856.96262711443 Delta-E= -0.000005916481 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96262711443 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-07 BMatP= 7.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D+00 0.842D+00 Coeff: 0.158D+00 0.842D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=2.64D-04 DE=-5.92D-06 OVMax= 2.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 1.00D+00 E= -2856.96262657249 Delta-E= 0.000000541942 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96262711443 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 9.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.572D+00 0.429D+00 Coeff: -0.139D-02 0.572D+00 0.429D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=2.05D-04 DE= 5.42D-07 OVMax= 2.12D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.57D-07 CP: 1.00D+00 1.01D+00 4.61D-01 E= -2856.96262786548 Delta-E= -0.000001292994 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96262786548 IErMin= 4 ErrMin= 6.70D-06 ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 9.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-02 0.351D+00 0.281D+00 0.374D+00 Coeff: -0.545D-02 0.351D+00 0.281D+00 0.374D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=4.30D-05 DE=-1.29D-06 OVMax= 6.03D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.01D+00 4.63D-01 4.63D-01 E= -2856.96262791565 Delta-E= -0.000000050162 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96262791565 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 6.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.164D+00 0.133D+00 0.208D+00 0.498D+00 Coeff: -0.289D-02 0.164D+00 0.133D+00 0.208D+00 0.498D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=6.13D-06 DE=-5.02D-08 OVMax= 1.05D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.87D-08 CP: 1.00D+00 1.01D+00 4.61D-01 4.82D-01 8.43D-01 E= -2856.96262791715 Delta-E= -0.000000001501 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96262791715 IErMin= 6 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-03 0.135D-01 0.113D-01 0.314D-01 0.258D+00 0.686D+00 Coeff: -0.376D-03 0.135D-01 0.113D-01 0.314D-01 0.258D+00 0.686D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=1.52D-06 DE=-1.50D-09 OVMax= 2.92D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.01D+00 4.62D-01 4.90D-01 9.02D-01 CP: 7.70D-01 E= -2856.96262791698 Delta-E= 0.000000000166 Rises=F Damp=F DIIS: error= 7.86D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96262791715 IErMin= 7 ErrMin= 7.86D-08 ErrMax= 7.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-06-0.492D-02-0.369D-02 0.161D-02 0.101D+00 0.371D+00 Coeff-Com: 0.535D+00 Coeff: -0.628D-06-0.492D-02-0.369D-02 0.161D-02 0.101D+00 0.371D+00 Coeff: 0.535D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.56D-09 MaxDP=7.67D-07 DE= 1.66D-10 OVMax= 8.06D-07 SCF Done: E(RB3LYP) = -2856.96262792 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0087 KE= 2.832380381695D+03 PE=-2.210040384729D+04 EE= 8.706151990535D+03 Leave Link 502 at Thu Mar 27 06:00:28 2014, MaxMem= 1048576000 cpu: 1493.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:00:29 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:00:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:01:22 2014, MaxMem= 1048576000 cpu: 424.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.00488840D+00-1.13668191D+00-1.91147733D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485825 -0.000908498 0.002126170 2 6 0.000536824 0.002170534 0.001177467 3 6 -0.000457319 0.000372990 -0.000394504 4 6 -0.000352548 -0.000105171 -0.000836631 5 6 0.000406283 0.000363414 -0.000433110 6 1 -0.000054576 -0.000446386 -0.001101356 7 1 0.000248123 0.000686066 0.001029077 8 1 -0.000394860 -0.000356425 -0.000364414 9 1 0.000064060 -0.000939229 -0.000615583 10 8 -0.001897605 -0.001862185 -0.000706726 11 8 0.001244215 0.000011696 0.000362411 12 8 0.000719121 -0.000388359 -0.000270592 13 1 0.000270188 0.000175853 0.000199375 14 8 -0.001119264 -0.000275421 0.000824912 15 1 0.000679824 -0.000040386 -0.000174911 16 6 0.001269003 0.001315657 -0.002843752 17 8 -0.000581290 -0.000440338 0.002836209 18 8 -0.001470339 -0.001318503 -0.000593785 19 6 0.000398556 0.001503403 -0.000828025 20 1 -0.000330774 -0.000000382 0.000652626 21 1 0.000145244 0.000578200 0.000189479 22 1 -0.000860081 0.000313256 0.000045311 23 6 -0.001907414 0.000401437 0.002031626 24 6 0.001497413 -0.001405439 -0.000076090 25 6 -0.001326111 -0.000392222 -0.001203577 26 6 -0.000532686 -0.000321142 0.001250868 27 6 0.000949508 -0.000299625 -0.000003135 28 1 0.000837105 -0.000134953 -0.000915117 29 1 0.001045770 -0.000607542 0.001997522 30 1 0.000417924 0.000446381 -0.000395121 31 1 -0.000865279 0.000258061 -0.000135764 32 1 -0.001202524 -0.000000787 0.000925817 33 8 -0.002694262 0.000709163 -0.001460544 34 8 0.000081467 0.004203401 -0.000855839 35 8 0.001858259 -0.002973346 0.000731296 36 1 0.003290087 -0.000036233 -0.003573525 37 8 -0.000818431 -0.000237857 -0.001295759 38 1 0.001144708 -0.000200263 0.000754212 39 6 0.001450635 -0.000289498 -0.003409171 40 8 -0.000332664 0.002638513 -0.000793435 41 8 -0.003225157 0.000194761 0.001474753 42 6 -0.000303066 -0.000207937 0.000330925 43 6 -0.000791982 0.001466590 -0.002139168 44 6 -0.001182825 -0.000392697 0.001222877 45 6 -0.002732076 0.000136359 -0.001854548 46 6 0.001322814 0.001728635 0.000074776 47 1 0.000854886 -0.000797276 0.000225280 48 1 0.000550387 0.000440496 0.000744433 49 1 -0.000440851 0.000008219 -0.000364444 50 1 -0.000311565 0.001003460 0.000147881 51 1 -0.000325740 0.000218037 0.000891778 52 8 0.000923747 0.000453617 0.000186410 53 8 -0.001624898 -0.004796303 0.001494774 54 8 -0.001035190 -0.000795732 0.000834057 55 1 0.001171893 0.000648168 -0.000647239 56 8 -0.002306793 -0.001130141 0.002025942 57 1 0.002099289 0.000648668 0.001060518 58 6 0.003491603 0.000040755 -0.000018182 59 8 -0.000744355 0.000596284 -0.000658358 60 8 0.000554964 -0.001179242 -0.000479772 61 6 -0.000361562 0.000165022 -0.000146045 62 1 0.000267812 -0.000190391 0.000350453 63 1 0.000112385 -0.000176325 -0.000263133 64 1 -0.000319807 -0.000004760 -0.000040891 65 6 -0.001079337 0.000255410 0.000366854 66 6 0.000260322 -0.000159972 0.000627795 67 6 0.000041069 -0.000600670 -0.000294570 68 6 0.000796288 0.000692068 -0.000245691 69 6 0.002079548 0.002281931 -0.001448599 70 1 0.000387713 0.000236669 0.000610122 71 1 -0.000176498 -0.000119588 -0.000140102 72 1 0.000207912 -0.000315204 0.000886471 73 1 -0.000373649 -0.000192331 0.000697731 74 1 -0.000122188 0.000396822 -0.000441878 75 8 0.000425066 -0.000430174 0.000269928 76 8 -0.001255738 -0.002045895 -0.000893523 77 1 0.000963367 0.001168262 0.000399079 78 8 0.000827861 0.000237238 0.000052220 79 1 -0.000230450 0.000011478 -0.000444773 80 8 -0.001425239 -0.000147269 -0.001028163 81 1 0.000128837 0.000230808 -0.000552145 82 6 0.001099814 0.000090872 0.003084797 83 8 0.000064964 -0.000542831 -0.000729716 84 8 -0.000044776 0.001303521 -0.002160006 85 1 0.000722434 -0.002903960 0.003166582 86 6 0.000175699 0.000160892 -0.000203726 87 1 0.000143301 0.000091039 0.000385674 88 1 -0.000328762 0.000086116 -0.000031810 89 1 0.000198064 -0.000031335 -0.000239538 ------------------------------------------------------------------- Cartesian Forces: Max 0.004796303 RMS 0.001159740 Leave Link 716 at Thu Mar 27 06:01:22 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014535659 RMS 0.001946559 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 = .19466D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 2.65D-05 DEPred=-3.79D-03 R=-6.99D-03 Trust test=-6.99D-03 RLast= 4.00D-01 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51151. Iteration 1 RMS(Cart)= 0.12371282 RMS(Int)= 0.00161612 Iteration 2 RMS(Cart)= 0.00651435 RMS(Int)= 0.00001103 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00001063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 ITry= 1 IFail=0 DXMaxC= 6.81D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53348 0.00065 0.00161 0.00000 0.00161 2.53509 R2 2.59603 -0.00196 -0.00183 0.00000 -0.00183 2.59420 R3 2.85476 -0.00243 0.00573 0.00000 0.00573 2.86048 R4 2.88762 0.00043 -0.00003 0.00000 -0.00002 2.88759 R5 2.07591 -0.00094 0.00025 0.00000 0.00025 2.07616 R6 2.71134 -0.00269 -0.00346 0.00000 -0.00346 2.70788 R7 2.65579 -0.00284 -0.00336 0.00000 -0.00336 2.65243 R8 2.92056 -0.00030 -0.00153 0.00000 -0.00153 2.91903 R9 2.07874 -0.00059 -0.00001 0.00000 -0.00001 2.07873 R10 2.68304 -0.00015 -0.00021 0.00000 -0.00021 2.68282 R11 2.83492 0.00065 0.00137 0.00000 0.00137 2.83629 R12 2.07315 -0.00085 -0.00058 0.00000 -0.00058 2.07257 R13 2.69636 -0.00005 0.00069 0.00000 0.00069 2.69705 R14 2.04960 -0.00041 0.00023 0.00000 0.00023 2.04983 R15 2.73095 -0.00054 -0.00186 0.00000 -0.00186 2.72909 R16 1.83421 -0.00028 -0.00017 0.00000 -0.00017 1.83403 R17 1.83574 -0.00007 -0.00009 0.00000 -0.00009 1.83565 R18 2.54690 -0.00235 -0.00269 0.00000 -0.00269 2.54421 R19 2.28843 -0.00192 -0.00231 0.00000 -0.00231 2.28612 R20 2.71959 -0.00039 -0.00086 0.00000 -0.00086 2.71873 R21 2.06971 -0.00046 0.00030 0.00000 0.00030 2.07001 R22 2.06348 -0.00054 0.00048 0.00000 0.00048 2.06396 R23 2.06123 0.00070 0.00044 0.00000 0.00044 2.06167 R24 2.88393 0.00040 -0.00161 0.00000 -0.00161 2.88232 R25 2.08310 -0.00090 -0.00017 0.00000 -0.00017 2.08294 R26 2.70155 -0.00160 0.00047 0.00000 0.00047 2.70202 R27 2.90368 -0.00064 0.00487 0.00000 0.00487 2.90856 R28 2.89818 0.00375 0.00096 0.00000 0.00096 2.89914 R29 2.07856 -0.00129 -0.00069 0.00000 -0.00069 2.07787 R30 2.67806 -0.00190 -0.00086 0.00000 -0.00086 2.67720 R31 2.67887 -0.00158 -0.00458 0.00000 -0.00458 2.67428 R32 2.94056 -0.00120 -0.00248 0.00000 -0.00248 2.93807 R33 2.07415 -0.00129 -0.00053 0.00000 -0.00053 2.07362 R34 2.69344 -0.00388 -0.00125 0.00000 -0.00125 2.69219 R35 2.93118 0.00065 0.00107 0.00000 0.00107 2.93225 R36 2.07066 -0.00052 0.00014 0.00000 0.00014 2.07079 R37 2.66685 0.00075 0.00177 0.00000 0.00177 2.66862 R38 2.06447 -0.00080 0.00032 0.00000 0.00032 2.06480 R39 2.72144 0.00015 -0.00061 0.00000 -0.00061 2.72083 R40 1.84339 -0.00190 -0.00162 0.00000 -0.00162 1.84177 R41 1.84093 -0.00020 0.00044 0.00000 0.00044 1.84137 R42 2.51793 -0.00054 -0.00242 0.00000 -0.00242 2.51551 R43 2.29283 -0.00254 -0.00223 0.00000 -0.00223 2.29060 R44 1.85859 -0.00114 -0.00100 0.00000 -0.00100 1.85759 R45 2.90107 -0.00406 -0.00061 0.00000 -0.00060 2.90047 R46 2.07863 -0.00037 0.00018 0.00000 0.00018 2.07881 R47 2.69824 -0.00008 0.00036 0.00000 0.00037 2.69861 R48 2.87692 0.00054 0.00398 0.00000 0.00398 2.88090 R49 2.92625 0.00084 -0.00247 0.00000 -0.00248 2.92377 R50 2.07616 -0.00093 -0.00013 0.00000 -0.00013 2.07603 R51 2.68445 0.00096 -0.00386 0.00000 -0.00387 2.68059 R52 2.64938 -0.00172 -0.00405 0.00000 -0.00405 2.64533 R53 2.92247 -0.00030 -0.00061 0.00000 -0.00061 2.92186 R54 2.07947 -0.00082 -0.00010 0.00000 -0.00010 2.07937 R55 2.67639 0.00006 0.00033 0.00000 0.00033 2.67671 R56 2.96859 0.00169 0.00273 0.00000 0.00274 2.97132 R57 2.06705 -0.00035 -0.00023 0.00000 -0.00023 2.06681 R58 2.69203 -0.00163 0.00014 0.00000 0.00014 2.69217 R59 2.05538 0.00008 0.00092 0.00000 0.00092 2.05630 R60 2.70394 0.00027 -0.00175 0.00000 -0.00175 2.70219 R61 1.84753 -0.00099 -0.00023 0.00000 -0.00023 1.84730 R62 1.84138 0.00019 -0.00088 0.00000 -0.00088 1.84050 R63 2.52266 0.00116 -0.00166 0.00000 -0.00166 2.52100 R64 2.29723 -0.00027 -0.00099 0.00000 -0.00099 2.29625 R65 2.72876 -0.00030 0.00045 0.00000 0.00045 2.72921 R66 2.05956 -0.00048 0.00067 0.00000 0.00067 2.06023 R67 2.06519 -0.00033 0.00067 0.00000 0.00067 2.06586 R68 2.06494 -0.00031 0.00072 0.00000 0.00072 2.06566 R69 2.93535 -0.00124 -0.00375 0.00000 -0.00375 2.93159 R70 2.06862 -0.00075 -0.00054 0.00000 -0.00054 2.06808 R71 2.68298 -0.00125 0.00042 0.00000 0.00042 2.68340 R72 2.90620 -0.00102 0.00151 0.00000 0.00151 2.90770 R73 2.92607 0.00060 0.00109 0.00000 0.00109 2.92716 R74 2.06604 -0.00059 0.00021 0.00000 0.00021 2.06625 R75 2.73561 -0.00085 -0.00209 0.00000 -0.00209 2.73352 R76 2.60223 -0.00056 -0.00157 0.00000 -0.00157 2.60066 R77 2.91773 -0.00047 -0.00175 0.00000 -0.00175 2.91599 R78 2.07850 -0.00024 -0.00063 0.00000 -0.00063 2.07787 R79 2.69125 0.00006 0.00042 0.00000 0.00042 2.69167 R80 2.89755 -0.00007 -0.00140 0.00000 -0.00140 2.89615 R81 2.07315 -0.00084 -0.00019 0.00000 -0.00019 2.07295 R82 2.67535 -0.00062 0.00086 0.00000 0.00086 2.67621 R83 2.07644 -0.00062 -0.00004 0.00000 -0.00004 2.07639 R84 1.84043 0.00047 0.00089 0.00000 0.00089 1.84133 R85 1.83380 0.00010 -0.00024 0.00000 -0.00024 1.83356 R86 1.84861 -0.00033 0.00037 0.00000 0.00037 1.84898 R87 2.53832 0.00057 -0.00166 0.00000 -0.00166 2.53666 R88 2.29899 -0.00226 -0.00153 0.00000 -0.00153 2.29746 R89 2.72518 -0.00034 0.00073 0.00000 0.00073 2.72590 R90 2.06022 -0.00038 0.00063 0.00000 0.00063 2.06086 R91 2.06664 -0.00033 0.00057 0.00000 0.00057 2.06720 R92 2.06495 -0.00031 0.00069 0.00000 0.00069 2.06564 A1 2.15639 0.00081 -0.00114 0.00000 -0.00113 2.15525 A2 2.10908 0.00343 0.00155 0.00000 0.00155 2.11063 A3 2.01668 -0.00421 -0.00075 0.00000 -0.00074 2.01594 A4 1.93061 -0.00003 -0.00070 0.00000 -0.00070 1.92991 A5 1.95578 0.00055 0.00389 0.00000 0.00390 1.95968 A6 1.88204 0.00309 0.00254 0.00000 0.00254 1.88458 A7 1.88906 0.00059 -0.00093 0.00000 -0.00093 1.88814 A8 1.93058 0.00003 -0.00327 0.00000 -0.00327 1.92731 A9 1.87534 -0.00436 -0.00167 0.00000 -0.00166 1.87368 A10 1.93454 -0.00047 0.00115 0.00000 0.00116 1.93570 A11 1.88228 0.00011 -0.00164 0.00000 -0.00165 1.88063 A12 1.93028 0.00053 0.00072 0.00000 0.00072 1.93099 A13 1.88025 0.00050 -0.00246 0.00000 -0.00246 1.87779 A14 1.88347 -0.00057 -0.00149 0.00000 -0.00149 1.88198 A15 1.95291 -0.00009 0.00370 0.00000 0.00370 1.95662 A16 1.95311 -0.00045 0.00077 0.00000 0.00078 1.95389 A17 1.84366 -0.00001 -0.00375 0.00000 -0.00375 1.83990 A18 1.95936 0.00009 0.00092 0.00000 0.00092 1.96028 A19 1.91624 -0.00004 0.00093 0.00000 0.00093 1.91717 A20 1.95042 0.00047 0.00094 0.00000 0.00094 1.95136 A21 1.83368 -0.00006 -0.00014 0.00000 -0.00014 1.83354 A22 2.14658 -0.00077 0.00039 0.00000 0.00040 2.14698 A23 2.07106 0.00030 -0.00077 0.00000 -0.00077 2.07029 A24 2.06553 0.00046 0.00037 0.00000 0.00037 2.06590 A25 1.99769 -0.00015 0.00155 0.00000 0.00155 1.99924 A26 2.03960 -0.00254 -0.00375 0.00000 -0.00375 2.03585 A27 1.86630 -0.00047 -0.00262 0.00000 -0.00262 1.86368 A28 1.88278 0.00001 -0.00307 0.00000 -0.00307 1.87971 A29 2.09594 -0.00552 0.00562 0.00000 0.00564 2.10158 A30 2.09891 0.00362 0.00184 0.00000 0.00186 2.10077 A31 2.08756 0.00196 -0.00715 0.00000 -0.00713 2.08043 A32 2.15987 -0.00650 0.00612 0.00000 0.00612 2.16599 A33 1.94119 -0.00004 -0.00061 0.00000 -0.00060 1.94058 A34 1.83184 -0.00030 -0.00479 0.00000 -0.00479 1.82705 A35 1.94008 0.00040 0.00038 0.00000 0.00038 1.94046 A36 1.90821 0.00028 0.00029 0.00000 0.00029 1.90851 A37 1.92073 -0.00064 0.00221 0.00000 0.00222 1.92295 A38 1.91982 0.00032 0.00224 0.00000 0.00224 1.92206 A39 1.89206 -0.00021 -0.00466 0.00000 -0.00465 1.88741 A40 1.95461 -0.00271 -0.00254 0.00000 -0.00253 1.95208 A41 1.95910 0.00379 0.00439 0.00000 0.00439 1.96349 A42 1.91091 0.00233 0.00203 0.00000 0.00204 1.91294 A43 1.88110 -0.00109 -0.00103 0.00000 -0.00103 1.88007 A44 1.86442 -0.00203 0.00194 0.00000 0.00194 1.86637 A45 1.90564 -0.00513 -0.00909 0.00000 -0.00910 1.89654 A46 1.94779 0.00203 -0.00011 0.00000 -0.00010 1.94769 A47 1.99015 0.01454 0.01570 0.00000 0.01568 2.00583 A48 1.90545 0.00312 0.00223 0.00000 0.00224 1.90769 A49 1.80532 -0.00174 -0.00221 0.00000 -0.00225 1.80307 A50 1.90307 -0.01328 -0.00699 0.00000 -0.00696 1.89611 A51 1.95256 -0.00303 -0.00119 0.00000 -0.00119 1.95137 A52 1.88139 0.00056 0.00205 0.00000 0.00205 1.88345 A53 1.91675 0.00578 0.00513 0.00000 0.00513 1.92188 A54 1.87348 0.00150 -0.00173 0.00000 -0.00172 1.87176 A55 1.89277 -0.00266 -0.00229 0.00000 -0.00229 1.89048 A56 1.94714 -0.00233 -0.00221 0.00000 -0.00220 1.94494 A57 1.95435 0.00001 -0.00287 0.00000 -0.00286 1.95149 A58 1.82795 -0.00041 -0.00556 0.00000 -0.00555 1.82239 A59 1.96126 0.00060 0.00307 0.00000 0.00307 1.96434 A60 1.89341 0.00009 -0.00093 0.00000 -0.00091 1.89250 A61 1.93826 -0.00019 0.00363 0.00000 0.00363 1.94189 A62 1.88270 -0.00013 0.00210 0.00000 0.00209 1.88479 A63 1.90218 -0.00118 -0.00383 0.00000 -0.00383 1.89835 A64 1.88661 -0.00064 0.00302 0.00000 0.00302 1.88963 A65 1.90816 0.00066 -0.00122 0.00000 -0.00121 1.90695 A66 1.91089 0.00189 0.00140 0.00000 0.00140 1.91228 A67 1.92282 0.00023 0.00150 0.00000 0.00150 1.92432 A68 1.93256 -0.00099 -0.00092 0.00000 -0.00092 1.93165 A69 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-0.01075 0.00000 -0.01074 -2.97113 D198 2.16560 0.00064 -0.00738 0.00000 -0.00738 2.15822 D199 -0.96125 0.00016 -0.00768 0.00000 -0.00767 -0.96892 D200 1.60377 -0.00024 -0.00331 0.00000 -0.00331 1.60046 D201 -0.49199 -0.00008 -0.00173 0.00000 -0.00173 -0.49372 D202 -2.56972 -0.00030 -0.00518 0.00000 -0.00518 -2.57489 D203 -0.48048 -0.00018 -0.00192 0.00000 -0.00193 -0.48240 D204 -2.57624 -0.00003 -0.00034 0.00000 -0.00034 -2.57658 D205 1.62922 -0.00024 -0.00379 0.00000 -0.00379 1.62543 D206 -2.58237 0.00002 -0.00386 0.00000 -0.00386 -2.58623 D207 1.60505 0.00018 -0.00227 0.00000 -0.00227 1.60278 D208 -0.47267 -0.00003 -0.00572 0.00000 -0.00572 -0.47839 D209 1.15263 -0.00060 -0.00015 0.00000 -0.00015 1.15248 D210 -0.95453 -0.00045 -0.00036 0.00000 -0.00037 -0.95490 D211 -2.99117 0.00009 0.00341 0.00000 0.00341 -2.98775 D212 0.71740 -0.00082 0.01514 0.00000 0.01514 0.73254 D213 2.84672 -0.00065 0.01508 0.00000 0.01509 2.86181 D214 -1.38770 -0.00116 0.01019 0.00000 0.01019 -1.37751 D215 -0.57481 0.00051 0.00200 0.00000 0.00200 -0.57281 D216 1.46559 0.00019 0.00040 0.00000 0.00040 1.46598 D217 -2.80562 -0.00021 0.00155 0.00000 0.00155 -2.80407 D218 1.51694 0.00036 0.00049 0.00000 0.00049 1.51743 D219 -2.72585 0.00004 -0.00111 0.00000 -0.00111 -2.72696 D220 -0.71387 -0.00035 0.00004 0.00000 0.00004 -0.71383 D221 -2.65801 0.00003 0.00192 0.00000 0.00192 -2.65609 D222 -0.61762 -0.00029 0.00032 0.00000 0.00032 -0.61730 D223 1.39436 -0.00068 0.00147 0.00000 0.00147 1.39583 D224 -3.05726 0.00020 -0.00130 0.00000 -0.00131 -3.05856 D225 -0.92740 0.00053 -0.00345 0.00000 -0.00345 -0.93085 D226 1.16720 0.00008 -0.00344 0.00000 -0.00344 1.16376 D227 -1.00227 0.00227 0.00345 0.00000 0.00345 -0.99881 D228 1.08224 -0.00029 -0.00034 0.00000 -0.00034 1.08189 D229 -3.10544 0.00017 0.00471 0.00000 0.00472 -3.10072 D230 -3.03552 0.00220 0.00787 0.00000 0.00787 -3.02764 D231 -0.95101 -0.00036 0.00408 0.00000 0.00408 -0.94694 D232 1.14449 0.00010 0.00913 0.00000 0.00913 1.15363 D233 1.20450 0.00280 0.00487 0.00000 0.00487 1.20938 D234 -2.99418 0.00024 0.00108 0.00000 0.00108 -2.99310 D235 -0.89867 0.00069 0.00614 0.00000 0.00614 -0.89254 D236 1.22514 -0.00003 0.01876 0.00000 0.01876 1.24390 D237 -0.97124 -0.00001 0.01881 0.00000 0.01882 -0.95242 D238 -3.03314 0.00028 0.01647 0.00000 0.01647 -3.01667 D239 -3.11783 -0.00029 -0.00147 0.00000 -0.00147 -3.11930 D240 0.00944 0.00015 -0.00121 0.00000 -0.00121 0.00823 D241 3.11042 0.00002 -0.00095 0.00000 -0.00095 3.10946 D242 -1.08526 0.00012 -0.00044 0.00000 -0.00044 -1.08570 D243 1.02151 0.00000 -0.00139 0.00000 -0.00139 1.02013 Item Value Threshold Converged? Maximum Force 0.014536 0.000450 NO RMS Force 0.001947 0.000300 NO Maximum Displacement 0.681009 0.001800 NO RMS Displacement 0.128165 0.001200 NO Predicted change in Energy=-1.421570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:01:23 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.708950 -0.021526 -0.644199 2 6 0 5.508846 0.619160 -0.077208 3 6 0 5.524930 1.696126 -1.161099 4 6 0 6.952743 2.247640 -1.369039 5 6 0 8.001511 1.216056 -1.071343 6 1 0 4.893993 2.528578 -0.816163 7 1 0 7.003075 2.535475 -2.426154 8 1 0 9.042981 1.484075 -1.213246 9 1 0 5.760779 1.051802 0.900748 10 8 0 6.435024 -0.439757 -0.349667 11 8 0 4.224275 0.054310 -0.046735 12 8 0 5.079098 1.165679 -2.400201 13 1 0 4.187838 0.812382 -2.249323 14 8 0 7.177563 3.456584 -0.644569 15 1 0 7.321610 3.220432 0.286596 16 6 0 8.803718 -1.034244 -0.385011 17 8 0 8.647726 -2.317683 -0.760620 18 8 0 9.842175 -0.693053 0.133373 19 6 0 7.545014 -2.798968 -1.549425 20 1 0 7.338553 -2.129388 -2.391409 21 1 0 7.878576 -3.766817 -1.930096 22 1 0 6.649063 -2.923981 -0.939587 23 6 0 2.804943 0.014678 1.906046 24 6 0 1.285069 -0.671586 0.118361 25 6 0 1.796815 -2.074481 0.469994 26 6 0 3.340698 -2.097209 0.652168 27 6 0 3.886035 -0.722794 1.122599 28 1 0 2.519284 -0.610046 2.768054 29 1 0 1.558386 -2.740751 -0.368654 30 1 0 3.510501 -2.828860 1.450083 31 1 0 4.778394 -0.852523 1.739636 32 1 0 1.710766 -0.374449 -0.850933 33 8 0 1.652305 0.279192 1.102354 34 8 0 -0.110662 -0.582694 -0.097831 35 8 0 1.196453 -2.525866 1.680544 36 1 0 0.412335 -3.042429 1.419366 37 8 0 4.015761 -2.547647 -0.503523 38 1 0 4.304505 -1.748152 -0.979877 39 6 0 3.292461 1.369314 2.450327 40 8 0 2.381395 2.337892 2.511736 41 8 0 4.433913 1.524518 2.827515 42 6 0 -2.004549 0.547259 0.813157 43 6 0 -3.587293 -0.767587 -0.412507 44 6 0 -3.306968 -1.792623 0.712007 45 6 0 -1.808597 -1.952157 1.058578 46 6 0 -1.007426 -0.599557 1.028472 47 1 0 -2.722870 0.546769 1.646310 48 1 0 -3.668695 -2.770860 0.361321 49 1 0 -1.802728 -2.347164 2.078450 50 1 0 -0.448545 -0.457302 1.951229 51 1 0 -3.493653 -1.228695 -1.405235 52 8 0 -2.682486 0.324820 -0.423870 53 8 0 -4.895193 -0.311396 -0.210367 54 8 0 -3.950815 -1.409642 1.914145 55 1 0 -4.908813 -1.350008 1.728970 56 8 0 -1.189322 -2.937526 0.236912 57 1 0 -0.864575 -2.462046 -0.548603 58 6 0 -1.354622 1.926284 0.812163 59 8 0 -1.851474 2.733348 -0.126713 60 8 0 -0.528509 2.264700 1.636500 61 6 0 -1.326456 4.078687 -0.142024 62 1 0 -1.843585 4.577436 -0.962039 63 1 0 -1.531311 4.574600 0.810450 64 1 0 -0.247492 4.060222 -0.316276 65 6 0 -7.192103 -0.406768 -1.006712 66 6 0 -7.204935 1.488513 0.494150 67 6 0 -6.144652 2.280367 -0.310908 68 6 0 -5.700352 1.517935 -1.576755 69 6 0 -5.731275 0.006317 -1.326050 70 1 0 -7.692343 -0.622870 -1.955777 71 1 0 -5.267777 2.441425 0.332663 72 1 0 -6.437704 1.742190 -2.357360 73 1 0 -5.374643 -0.531519 -2.215356 74 1 0 -6.726587 0.859703 1.250016 75 8 0 -7.947832 0.635316 -0.407274 76 8 0 -8.090961 2.315663 1.145868 77 1 0 -8.316617 3.032370 0.525512 78 8 0 -6.725763 3.528941 -0.674513 79 1 0 -6.083775 3.984844 -1.241474 80 8 0 -4.459887 1.995673 -2.065227 81 1 0 -3.753459 1.713698 -1.449767 82 6 0 -7.257175 -1.673975 -0.136356 83 8 0 -7.720780 -2.715354 -0.845218 84 8 0 -6.951822 -1.744919 1.038298 85 1 0 1.536180 2.070128 2.087244 86 6 0 -7.853399 -3.957355 -0.123684 87 1 0 -8.268082 -4.666790 -0.840662 88 1 0 -6.877032 -4.295634 0.235384 89 1 0 -8.524585 -3.827570 0.729257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1291308 0.0222278 0.0206036 Leave Link 202 at Thu Mar 27 06:01:23 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 7706.4947090240 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:01:23 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= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:01:25 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:01:25 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.001411 0.002942 -0.002084 Rot= 0.999998 0.001883 -0.000679 -0.000428 Ang= 0.23 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.001357 -0.002270 0.002754 Rot= 0.999998 -0.001996 0.000700 0.000467 Ang= -0.25 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.88D-01 Max alpha theta= 5.450 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 06:01:29 2014, MaxMem= 1048576000 cpu: 28.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96373646846 DIIS: error= 2.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96373646846 IErMin= 1 ErrMin= 2.85D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.25D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.832 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=2.13D-03 OVMax= 2.18D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.27D-05 CP: 1.00D+00 E= -2856.96375867722 Delta-E= -0.000022208767 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96375867722 IErMin= 1 ErrMin= 2.85D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 1.25D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: 0.493D+00 0.507D+00 Coeff-En: 0.420D+00 0.580D+00 Coeff: 0.493D+00 0.507D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.77D-03 DE=-2.22D-05 OVMax= 1.86D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 8.13D-01 E= -2856.96383493106 Delta-E= -0.000076253838 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96383493106 IErMin= 3 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 1.19D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.263D-01 0.301D+00 0.673D+00 Coeff-En: 0.000D+00 0.168D+00 0.832D+00 Coeff: 0.262D-01 0.300D+00 0.673D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=7.65D-04 DE=-7.63D-05 OVMax= 8.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96419393458 Delta-E= -0.000359003514 Rises=F Damp=F DIIS: error= 7.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96419393458 IErMin= 1 ErrMin= 7.26D-05 ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=7.65D-04 DE=-3.59D-04 OVMax= 9.98D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -2856.96419009433 Delta-E= 0.000003840245 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96419393458 IErMin= 1 ErrMin= 7.26D-05 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.08D-05 IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 Coeff-Com: 0.576D+00 0.424D+00 Coeff-En: 0.600D+00 0.400D+00 Coeff: 0.589D+00 0.411D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=7.62D-04 DE= 3.84D-06 OVMax= 9.36D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.90D-06 CP: 1.00D+00 9.51D-01 E= -2856.96420172396 Delta-E= -0.000011629634 Rises=F Damp=F DIIS: error= 4.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96420172396 IErMin= 3 ErrMin= 4.69D-05 ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-01 0.253D+00 0.718D+00 Coeff: 0.289D-01 0.253D+00 0.718D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.45D-04 DE=-1.16D-05 OVMax= 2.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.23D-07 CP: 1.00D+00 9.72D-01 7.38D-01 E= -2856.96420312720 Delta-E= -0.000001403234 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96420312720 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.134D+00 0.427D+00 0.444D+00 Coeff: -0.437D-02 0.134D+00 0.427D+00 0.444D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=4.63D-05 DE=-1.40D-06 OVMax= 4.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 9.73D-01 7.56D-01 5.07D-01 E= -2856.96420327791 Delta-E= -0.000000150716 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96420327791 IErMin= 5 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-02 0.714D-01 0.231D+00 0.260D+00 0.441D+00 Coeff: -0.348D-02 0.714D-01 0.231D+00 0.260D+00 0.441D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.87D-08 MaxDP=1.09D-05 DE=-1.51D-07 OVMax= 8.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 1.00D+00 9.73D-01 7.57D-01 5.02D-01 6.57D-01 E= -2856.96420328185 Delta-E= -0.000000003931 Rises=F Damp=F DIIS: error= 4.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96420328185 IErMin= 6 ErrMin= 4.36D-07 ErrMax= 4.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 5.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.269D-01 0.876D-01 0.102D+00 0.245D+00 0.540D+00 Coeff: -0.148D-02 0.269D-01 0.876D-01 0.102D+00 0.245D+00 0.540D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=2.98D-06 DE=-3.93D-09 OVMax= 3.81D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 9.73D-01 7.57D-01 5.02D-01 6.98D-01 CP: 8.03D-01 E= -2856.96420328175 Delta-E= 0.000000000095 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96420328185 IErMin= 7 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.198D-02 0.687D-02 0.982D-02 0.634D-01 0.352D+00 Coeff-Com: 0.566D+00 Coeff: -0.207D-03 0.198D-02 0.687D-02 0.982D-02 0.634D-01 0.352D+00 Coeff: 0.566D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.23D-06 DE= 9.46D-11 OVMax= 1.48D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.55D-09 CP: 1.00D+00 9.73D-01 7.57D-01 5.04D-01 7.07D-01 CP: 8.61D-01 6.69D-01 E= -2856.96420328161 Delta-E= 0.000000000146 Rises=F Damp=F DIIS: error= 4.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96420328185 IErMin= 8 ErrMin= 4.09D-08 ErrMax= 4.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 8.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04-0.124D-02-0.381D-02-0.352D-02 0.114D-01 0.134D+00 Coeff-Com: 0.293D+00 0.570D+00 Coeff: 0.155D-04-0.124D-02-0.381D-02-0.352D-02 0.114D-01 0.134D+00 Coeff: 0.293D+00 0.570D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=2.63D-07 DE= 1.46D-10 OVMax= 2.59D-07 SCF Done: E(RB3LYP) = -2856.96420328 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0087 KE= 2.832416296233D+03 PE=-2.210373410524D+04 EE= 8.707858896701D+03 Leave Link 502 at Thu Mar 27 06:04:27 2014, MaxMem= 1048576000 cpu: 1421.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:04:28 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:04:28 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 Thu Mar 27 06:05:21 2014, MaxMem= 1048576000 cpu: 421.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.08947381D+00-1.24368969D+00-1.94940535D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000906265 -0.000852036 0.001738149 2 6 0.000567287 0.002800288 0.002082059 3 6 -0.000101904 0.000159018 -0.000031994 4 6 0.000071028 -0.000001790 -0.000817462 5 6 0.000475311 -0.000328335 -0.000261604 6 1 -0.000466635 -0.000480659 -0.001448558 7 1 0.000610382 0.000734412 0.000887145 8 1 -0.000464068 -0.000276581 -0.000530617 9 1 0.000402484 -0.000632317 -0.000851570 10 8 -0.001101264 -0.003254595 -0.001738543 11 8 0.000575861 -0.000576152 -0.000405215 12 8 0.000286529 -0.000169475 -0.000009422 13 1 0.000132318 -0.000056492 -0.000010209 14 8 -0.001034097 -0.000884595 0.000817200 15 1 0.000683621 0.000169983 0.000004508 16 6 -0.000431578 0.001720733 -0.002047826 17 8 -0.001324705 -0.001551299 0.002050300 18 8 0.000194147 0.000794572 -0.000126183 19 6 0.000657614 0.001895974 -0.000652039 20 1 -0.000497819 0.000033975 0.000716432 21 1 -0.000524291 0.000627982 0.000093371 22 1 -0.000850867 0.000306776 0.000090283 23 6 -0.001331951 0.000354424 0.001793844 24 6 0.003002134 -0.000181535 -0.000819043 25 6 -0.002332119 -0.000441212 -0.000062660 26 6 -0.000115921 0.000096790 0.001204242 27 6 0.001651377 -0.000235111 -0.000187572 28 1 0.000284324 0.000252641 -0.000574931 29 1 0.000914248 -0.000585814 0.001016901 30 1 0.000916957 0.000436469 -0.000725197 31 1 -0.000999620 0.000203285 0.000019362 32 1 -0.000707152 0.000415036 0.000601440 33 8 -0.001113607 0.000988937 -0.000115747 34 8 -0.001271380 -0.000585979 -0.000296089 35 8 0.002676468 -0.001920517 -0.000075540 36 1 -0.001328261 0.001035100 -0.001739737 37 8 -0.000945815 0.000986422 -0.000778111 38 1 0.001255317 -0.000433266 0.000681326 39 6 0.000138210 -0.002036536 -0.001862543 40 8 -0.001510630 0.002036146 -0.001053320 41 8 -0.000820686 -0.000001960 0.001067312 42 6 0.000112600 0.001487818 0.000576775 43 6 0.000237574 0.000135321 -0.002302221 44 6 -0.000635661 -0.000464199 0.000631216 45 6 -0.001439288 0.000219778 0.000742185 46 6 0.000403564 0.001198064 -0.000476838 47 1 0.000746412 -0.000398651 -0.000181196 48 1 0.000342541 0.000239528 0.000935581 49 1 0.000788712 0.000046160 -0.000605187 50 1 -0.000364260 0.000400208 -0.000061883 51 1 -0.000201942 0.000075732 0.000709181 52 8 0.000759455 0.000860655 -0.000239181 53 8 -0.002303119 -0.003697042 0.001516675 54 8 -0.000407742 -0.001303940 0.000502210 55 1 0.000481554 0.000806575 -0.000480804 56 8 -0.001694509 -0.000348955 0.000289697 57 1 0.001880853 0.000848721 0.000359988 58 6 0.001170097 -0.001506464 0.001159113 59 8 -0.000560145 0.000981749 -0.001221434 60 8 0.001704934 -0.000626873 0.000077260 61 6 0.000025635 0.000191377 -0.000030033 62 1 0.000322025 -0.000338067 0.000515268 63 1 0.000153211 -0.000225268 -0.000499571 64 1 -0.000582118 0.000053453 0.000058897 65 6 -0.001676294 -0.000030469 0.000299496 66 6 0.000735421 0.000105447 0.001279000 67 6 -0.000457832 -0.000810923 -0.000203727 68 6 0.000151691 0.000723923 -0.000368630 69 6 0.002846623 0.002383169 -0.001608181 70 1 0.000100124 -0.000151533 0.000649222 71 1 -0.000124746 0.000027128 -0.000025902 72 1 0.000475482 -0.000257147 0.000506498 73 1 -0.000550389 -0.000205549 0.000545486 74 1 0.000102162 0.000712409 -0.000483102 75 8 0.000631630 -0.000792364 -0.000559148 76 8 -0.002005514 -0.000967856 -0.000433279 77 1 0.001590333 0.000637368 0.000398059 78 8 0.000569763 0.000067804 0.000554541 79 1 -0.000136398 0.000101918 -0.000456081 80 8 -0.000586418 -0.001200326 -0.000611815 81 1 -0.000055361 0.000862429 0.000171507 82 6 0.000385286 0.000944000 0.001017136 83 8 -0.000071594 -0.000807523 -0.000909988 84 8 -0.000010525 0.000477638 -0.000292597 85 1 -0.000118074 -0.001406328 0.000996355 86 6 0.000040141 -0.000035795 0.000043117 87 1 0.000260788 0.000436086 0.000402320 88 1 -0.000533508 0.000119994 -0.000093703 89 1 0.000369310 -0.000131886 -0.000434425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697042 RMS 0.000966532 Leave Link 716 at Thu Mar 27 06:05:21 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 0.010351042 RMS 0.001374256 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 = .13743D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 ITU= 0 -1 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00307 0.00311 0.00433 0.00502 Eigenvalues --- 0.00519 0.00522 0.00569 0.00672 0.00775 Eigenvalues --- 0.00910 0.00930 0.01011 0.01026 0.01050 Eigenvalues --- 0.01073 0.01108 0.01273 0.01299 0.01301 Eigenvalues --- 0.01342 0.01355 0.01360 0.01400 0.01447 Eigenvalues --- 0.01477 0.01485 0.01492 0.01499 0.01509 Eigenvalues --- 0.01516 0.01565 0.01575 0.01605 0.01726 Eigenvalues --- 0.01781 0.01893 0.02139 0.02166 0.02217 Eigenvalues --- 0.02288 0.02413 0.02495 0.02906 0.03055 Eigenvalues --- 0.03123 0.03256 0.03431 0.03526 0.04076 Eigenvalues --- 0.04213 0.04338 0.04350 0.04388 0.04465 Eigenvalues --- 0.04574 0.04642 0.04670 0.04767 0.04841 Eigenvalues --- 0.04937 0.04994 0.05041 0.05109 0.05121 Eigenvalues --- 0.05148 0.05159 0.05401 0.05462 0.05616 Eigenvalues --- 0.05631 0.05746 0.05934 0.06050 0.06226 Eigenvalues --- 0.06358 0.06363 0.06433 0.06452 0.06511 Eigenvalues --- 0.06676 0.06762 0.06833 0.06898 0.07023 Eigenvalues --- 0.07114 0.07157 0.07327 0.07513 0.07764 Eigenvalues --- 0.08094 0.08149 0.08488 0.09077 0.09394 Eigenvalues --- 0.09417 0.09637 0.10033 0.10211 0.10263 Eigenvalues --- 0.10273 0.10694 0.10718 0.10772 0.10931 Eigenvalues --- 0.11286 0.12175 0.12457 0.12995 0.13665 Eigenvalues --- 0.13806 0.15261 0.15539 0.15803 0.15917 Eigenvalues --- 0.15950 0.15976 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 --- 0.16008 0.16013 0.16370 0.16482 0.16598 Eigenvalues --- 0.17004 0.17344 0.17673 0.17828 0.17954 Eigenvalues --- 0.18415 0.19135 0.19420 0.19474 0.19621 Eigenvalues --- 0.19711 0.20022 0.20091 0.20142 0.20543 Eigenvalues --- 0.20994 0.22063 0.23442 0.23799 0.24657 Eigenvalues --- 0.24923 0.24942 0.24982 0.24993 0.24995 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25545 Eigenvalues --- 0.25696 0.25942 0.26116 0.26290 0.26730 Eigenvalues --- 0.26842 0.27254 0.27525 0.27628 0.27683 Eigenvalues --- 0.27764 0.28072 0.28235 0.28303 0.28602 Eigenvalues --- 0.29157 0.30265 0.30382 0.30414 0.30553 Eigenvalues --- 0.30576 0.30611 0.30637 0.30662 0.30735 Eigenvalues --- 0.30823 0.30839 0.30902 0.30915 0.31052 Eigenvalues --- 0.31072 0.31128 0.31155 0.31281 0.31296 Eigenvalues --- 0.31514 0.31549 0.31660 0.31746 0.31776 Eigenvalues --- 0.31898 0.31926 0.31935 0.31936 0.31959 Eigenvalues --- 0.32489 0.33426 0.33670 0.35938 0.37573 Eigenvalues --- 0.37932 0.38805 0.39081 0.40442 0.40520 Eigenvalues --- 0.40896 0.40958 0.41161 0.41238 0.41323 Eigenvalues --- 0.41471 0.41760 0.41906 0.42980 0.43034 Eigenvalues --- 0.43158 0.43174 0.43259 0.43368 0.43707 Eigenvalues --- 0.44181 0.44602 0.45575 0.47149 0.47688 Eigenvalues --- 0.49882 0.51946 0.52482 0.52613 0.53103 Eigenvalues --- 0.53120 0.53426 0.53508 0.53787 0.53931 Eigenvalues --- 0.54103 0.54149 0.54200 0.54247 0.54576 Eigenvalues --- 0.65412 0.86971 0.87966 0.90038 0.90392 Eigenvalues --- 1.01394 RFO step: Lambda=-4.66992030D-03 EMin= 3.03201012D-03 Quartic linear search produced a step of 0.00073. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06743880 RMS(Int)= 0.00051241 Iteration 2 RMS(Cart)= 0.00132593 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001764 ITry= 1 IFail=0 DXMaxC= 3.67D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53509 -0.00040 0.00000 -0.00172 -0.00169 2.53340 R2 2.59420 -0.00164 0.00000 0.00347 0.00352 2.59772 R3 2.86048 -0.00453 0.00000 -0.01018 -0.01019 2.85029 R4 2.88759 0.00041 0.00000 0.00008 0.00006 2.88765 R5 2.07616 -0.00091 0.00000 0.00108 0.00108 2.07724 R6 2.70788 -0.00164 0.00000 0.00477 0.00478 2.71266 R7 2.65243 -0.00137 0.00000 0.00455 0.00455 2.65698 R8 2.91903 0.00052 0.00000 0.00107 0.00102 2.92005 R9 2.07873 -0.00055 0.00000 0.00148 0.00148 2.08022 R10 2.68282 -0.00003 0.00000 0.00001 0.00001 2.68283 R11 2.83629 0.00025 0.00000 -0.00258 -0.00260 2.83370 R12 2.07257 -0.00063 0.00000 0.00289 0.00289 2.07546 R13 2.69705 -0.00025 0.00000 -0.00205 -0.00205 2.69500 R14 2.04983 -0.00044 0.00000 0.00056 0.00056 2.05039 R15 2.72909 0.00013 0.00000 0.00248 0.00248 2.73157 R16 1.83403 -0.00010 0.00000 -0.00004 -0.00004 1.83399 R17 1.83565 0.00006 0.00000 -0.00024 -0.00024 1.83541 R18 2.54421 -0.00159 0.00000 0.00421 0.00421 2.54843 R19 2.28612 0.00034 0.00000 0.00439 0.00440 2.29052 R20 2.71873 -0.00017 0.00000 0.00027 0.00027 2.71900 R21 2.07001 -0.00044 0.00000 0.00062 0.00062 2.07063 R22 2.06396 -0.00075 0.00000 0.00084 0.00084 2.06480 R23 2.06167 0.00072 0.00000 0.00097 0.00097 2.06264 R24 2.88232 0.00113 0.00000 0.00207 0.00207 2.88439 R25 2.08294 -0.00067 0.00000 0.00142 0.00142 2.08436 R26 2.70202 -0.00287 0.00000 -0.00241 -0.00242 2.69960 R27 2.90856 -0.00227 0.00000 -0.00869 -0.00869 2.89986 R28 2.89914 0.00042 0.00000 0.00243 0.00242 2.90156 R29 2.07787 -0.00069 0.00000 0.00240 0.00240 2.08027 R30 2.67720 -0.00208 0.00000 -0.00011 -0.00013 2.67708 R31 2.67428 -0.00183 0.00000 0.00613 0.00613 2.68041 R32 2.93807 0.00039 0.00000 0.00276 0.00277 2.94084 R33 2.07362 -0.00062 0.00000 0.00191 0.00191 2.07553 R34 2.69219 -0.00182 0.00000 -0.00198 -0.00198 2.69021 R35 2.93225 0.00044 0.00000 -0.00080 -0.00079 2.93147 R36 2.07079 -0.00068 0.00000 0.00188 0.00188 2.07268 R37 2.66862 0.00005 0.00000 -0.00312 -0.00312 2.66550 R38 2.06480 -0.00083 0.00000 0.00116 0.00116 2.06595 R39 2.72083 -0.00085 0.00000 0.00119 0.00119 2.72202 R40 1.84177 0.00099 0.00000 0.00209 0.00209 1.84386 R41 1.84137 -0.00032 0.00000 -0.00101 -0.00101 1.84036 R42 2.51551 0.00157 0.00000 0.00432 0.00432 2.51983 R43 2.29060 -0.00044 0.00000 0.00412 0.00412 2.29472 R44 1.85759 0.00005 0.00000 0.00054 0.00054 1.85813 R45 2.90047 -0.00356 0.00000 -0.00215 -0.00215 2.89832 R46 2.07881 -0.00063 0.00000 0.00161 0.00161 2.08042 R47 2.69861 -0.00042 0.00000 0.00044 0.00044 2.69905 R48 2.88090 -0.00037 0.00000 -0.00664 -0.00664 2.87425 R49 2.92377 0.00127 0.00000 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-0.00060 0.02031 D179 -3.14113 0.00001 0.00000 0.00128 0.00128 -3.13984 D180 -1.05139 0.00002 0.00000 0.00066 0.00066 -1.05073 D181 1.05623 0.00007 0.00000 0.00234 0.00234 1.05857 D182 -2.66640 0.00048 0.00000 0.00453 0.00454 -2.66186 D183 1.53330 0.00001 0.00000 0.00001 0.00001 1.53331 D184 -0.56855 0.00009 0.00000 0.00310 0.00310 -0.56545 D185 1.58805 0.00028 0.00000 0.00223 0.00223 1.59029 D186 -0.49544 -0.00018 0.00000 -0.00230 -0.00229 -0.49773 D187 -2.59729 -0.00010 0.00000 0.00080 0.00080 -2.59649 D188 -0.59598 0.00045 0.00000 0.00120 0.00121 -0.59477 D189 -2.67947 -0.00001 0.00000 -0.00332 -0.00332 -2.68279 D190 1.50187 0.00006 0.00000 -0.00022 -0.00023 1.50164 D191 -0.62015 0.00007 0.00000 -0.00343 -0.00342 -0.62357 D192 -2.67150 -0.00024 0.00000 -0.00558 -0.00558 -2.67708 D193 1.58254 -0.00055 0.00000 -0.00164 -0.00163 1.58091 D194 -1.91187 0.00026 0.00001 0.02340 0.02341 -1.88845 D195 1.24418 0.00001 0.00001 0.01352 0.01352 1.25770 D196 0.15601 0.00026 0.00001 0.02340 0.02341 0.17942 D197 -2.97113 0.00000 0.00001 0.01352 0.01352 -2.95761 D198 2.15822 0.00046 0.00001 0.02313 0.02315 2.18136 D199 -0.96892 0.00021 0.00001 0.01325 0.01325 -0.95567 D200 1.60046 -0.00006 0.00000 0.00617 0.00618 1.60663 D201 -0.49372 -0.00007 0.00000 0.00292 0.00292 -0.49080 D202 -2.57489 0.00002 0.00000 0.00721 0.00722 -2.56768 D203 -0.48240 0.00000 0.00000 0.00439 0.00439 -0.47801 D204 -2.57658 -0.00001 0.00000 0.00113 0.00113 -2.57544 D205 1.62543 0.00008 0.00000 0.00543 0.00543 1.63086 D206 -2.58623 0.00009 0.00000 0.01027 0.01027 -2.57596 D207 1.60278 0.00008 0.00000 0.00702 0.00701 1.60980 D208 -0.47839 0.00017 0.00000 0.01131 0.01131 -0.46708 D209 1.15248 -0.00007 0.00000 0.00330 0.00329 1.15577 D210 -0.95490 0.00002 0.00000 0.00348 0.00348 -0.95142 D211 -2.98775 -0.00009 0.00000 -0.00141 -0.00140 -2.98916 D212 0.73254 -0.00110 -0.00001 -0.03946 -0.03947 0.69307 D213 2.86181 -0.00100 -0.00001 -0.03695 -0.03696 2.82485 D214 -1.37751 -0.00090 -0.00001 -0.03162 -0.03163 -1.40914 D215 -0.57281 0.00011 0.00000 -0.00936 -0.00936 -0.58217 D216 1.46598 -0.00004 0.00000 -0.01069 -0.01069 1.45529 D217 -2.80407 -0.00008 0.00000 -0.01489 -0.01489 -2.81896 D218 1.51743 0.00015 0.00000 -0.00626 -0.00627 1.51117 D219 -2.72696 0.00000 0.00000 -0.00759 -0.00759 -2.73455 D220 -0.71383 -0.00005 0.00000 -0.01179 -0.01179 -0.72562 D221 -2.65609 -0.00004 0.00000 -0.00793 -0.00793 -2.66402 D222 -0.61730 -0.00019 0.00000 -0.00926 -0.00926 -0.62656 D223 1.39583 -0.00024 0.00000 -0.01346 -0.01345 1.38238 D224 -3.05856 0.00011 0.00000 0.00850 0.00850 -3.05006 D225 -0.93085 0.00038 0.00000 0.00831 0.00831 -0.92254 D226 1.16376 0.00018 0.00000 0.00976 0.00976 1.17352 D227 -0.99881 0.00078 0.00000 0.01319 0.01321 -0.98561 D228 1.08189 -0.00003 0.00000 0.00831 0.00830 1.09019 D229 -3.10072 0.00008 0.00000 0.00140 0.00138 -3.09935 D230 -3.02764 0.00058 -0.00001 0.00961 0.00962 -3.01802 D231 -0.94694 -0.00024 0.00000 0.00473 0.00472 -0.94222 D232 1.15363 -0.00012 -0.00001 -0.00219 -0.00220 1.15142 D233 1.20938 0.00090 0.00000 0.01708 0.01709 1.22647 D234 -2.99310 0.00009 0.00000 0.01220 0.01219 -2.98092 D235 -0.89254 0.00020 0.00000 0.00528 0.00526 -0.88727 D236 1.24390 -0.00060 -0.00001 -0.02982 -0.02983 1.21407 D237 -0.95242 -0.00058 -0.00001 -0.03323 -0.03324 -0.98566 D238 -3.01667 -0.00027 -0.00001 -0.02741 -0.02742 -3.04410 D239 -3.11930 -0.00012 0.00000 -0.00336 -0.00334 -3.12265 D240 0.00823 0.00012 0.00000 0.00631 0.00630 0.01453 D241 3.10946 0.00003 0.00000 0.00209 0.00209 3.11155 D242 -1.08570 0.00004 0.00000 0.00137 0.00137 -1.08433 D243 1.02013 0.00005 0.00000 0.00279 0.00279 1.02292 Item Value Threshold Converged? Maximum Force 0.010351 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.367142 0.001800 NO RMS Displacement 0.067618 0.001200 NO Predicted change in Energy=-2.280896D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:05:21 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 7.720597 0.006169 -0.616819 2 6 0 5.517870 0.642366 -0.051827 3 6 0 5.543853 1.723616 -1.131294 4 6 0 6.972395 2.287694 -1.300995 5 6 0 8.017351 1.248486 -1.024056 6 1 0 4.890629 2.547346 -0.804898 7 1 0 7.042724 2.617125 -2.346345 8 1 0 9.059471 1.517221 -1.162022 9 1 0 5.767858 1.066585 0.930951 10 8 0 6.443571 -0.417544 -0.335137 11 8 0 4.230807 0.076499 -0.039954 12 8 0 5.134091 1.191093 -2.381912 13 1 0 4.244577 0.823913 -2.256118 14 8 0 7.180346 3.466679 -0.526006 15 1 0 7.324166 3.197753 0.396130 16 6 0 8.808532 -1.012961 -0.387097 17 8 0 8.613180 -2.299444 -0.741272 18 8 0 9.866803 -0.680666 0.101577 19 6 0 7.464915 -2.750639 -1.481643 20 1 0 7.229361 -2.066613 -2.304594 21 1 0 7.754618 -3.722274 -1.888916 22 1 0 6.596512 -2.863176 -0.830037 23 6 0 2.776975 -0.020018 1.892354 24 6 0 1.289041 -0.683443 0.071463 25 6 0 1.814332 -2.089632 0.394386 26 6 0 3.356976 -2.094028 0.599478 27 6 0 3.881153 -0.726236 1.110172 28 1 0 2.481357 -0.664188 2.737487 29 1 0 1.598447 -2.736524 -0.466567 30 1 0 3.538576 -2.848593 1.374498 31 1 0 4.763137 -0.860722 1.742015 32 1 0 1.709092 -0.359289 -0.893065 33 8 0 1.637676 0.253615 1.075089 34 8 0 -0.111765 -0.605262 -0.137175 35 8 0 1.202504 -2.588348 1.579113 36 1 0 0.398737 -3.063003 1.295017 37 8 0 4.045862 -2.497708 -0.563297 38 1 0 4.349801 -1.683059 -1.001939 39 6 0 3.239059 1.325740 2.467011 40 8 0 2.314544 2.284525 2.530661 41 8 0 4.372000 1.485228 2.873916 42 6 0 -2.004393 0.541247 0.764063 43 6 0 -3.594194 -0.817098 -0.412947 44 6 0 -3.292224 -1.817381 0.729841 45 6 0 -1.788764 -1.952222 1.064600 46 6 0 -1.000866 -0.595161 0.996067 47 1 0 -2.712789 0.559341 1.606587 48 1 0 -3.649205 -2.807594 0.406506 49 1 0 -1.759990 -2.331216 2.091652 50 1 0 -0.436072 -0.427569 1.911730 51 1 0 -3.511613 -1.296906 -1.398603 52 8 0 -2.696086 0.284028 -0.458793 53 8 0 -4.902689 -0.362176 -0.192951 54 8 0 -3.928043 -1.416624 1.930137 55 1 0 -4.885658 -1.346734 1.747798 56 8 0 -1.165297 -2.940039 0.250998 57 1 0 -0.823401 -2.463521 -0.527397 58 6 0 -1.355667 1.916093 0.715444 59 8 0 -1.860136 2.693363 -0.247461 60 8 0 -0.517055 2.281804 1.517287 61 6 0 -1.331455 4.034645 -0.319618 62 1 0 -1.860040 4.501633 -1.151360 63 1 0 -1.522204 4.566994 0.616167 64 1 0 -0.255048 4.006257 -0.508570 65 6 0 -7.210095 -0.388885 -0.958938 66 6 0 -7.151714 1.500652 0.552220 67 6 0 -6.085776 2.267184 -0.267888 68 6 0 -5.686408 1.499956 -1.546509 69 6 0 -5.741892 -0.012875 -1.298821 70 1 0 -7.731047 -0.591147 -1.901600 71 1 0 -5.192287 2.404053 0.360518 72 1 0 -6.436225 1.737614 -2.312626 73 1 0 -5.415943 -0.558020 -2.196313 74 1 0 -6.677188 0.858432 1.300473 75 8 0 -7.927602 0.670740 -0.345520 76 8 0 -8.010785 2.349428 1.215178 77 1 0 -8.196474 3.086238 0.606366 78 8 0 -6.640632 3.532791 -0.610884 79 1 0 -6.002629 3.973779 -1.194033 80 8 0 -4.453063 1.958266 -2.066999 81 1 0 -3.734503 1.690315 -1.460225 82 6 0 -7.298505 -1.656043 -0.094154 83 8 0 -7.774736 -2.687431 -0.813127 84 8 0 -6.992359 -1.742744 1.080759 85 1 0 1.470471 2.005101 2.110780 86 6 0 -7.927618 -3.932540 -0.102982 87 1 0 -8.347648 -4.628171 -0.830823 88 1 0 -6.957716 -4.287361 0.258343 89 1 0 -8.602409 -3.801900 0.747210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303814 0.0222770 0.0206391 Leave Link 202 at Thu Mar 27 06:05:21 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 7716.6075735701 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:05:21 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 726 726 726 726 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:05:24 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:05:24 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.001771 -0.002806 0.000899 Rot= 0.999999 -0.001299 -0.000162 -0.000097 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86304617497 Leave Link 401 at Thu Mar 27 06:05:30 2014, MaxMem= 1048576000 cpu: 44.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.95139742359 DIIS: error= 1.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95139742359 IErMin= 1 ErrMin= 1.68D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-03 BMatP= 7.90D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.350 Goal= None Shift= 0.000 GapD= 1.350 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.83D-04 MaxDP=8.85D-03 OVMax= 1.57D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.83D-04 CP: 1.00D+00 E= -2856.96554666221 Delta-E= -0.014149238619 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96554666221 IErMin= 2 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 7.90D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.404D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.403D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.13D-05 MaxDP=3.02D-03 DE=-1.41D-02 OVMax= 4.13D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.01D-05 CP: 1.00D+00 1.06D+00 E= -2856.96548555813 Delta-E= 0.000061104076 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96554666221 IErMin= 2 ErrMin= 2.31D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: -0.448D-01 0.638D+00 0.407D+00 Coeff-En: 0.000D+00 0.570D+00 0.430D+00 Coeff: -0.149D-01 0.593D+00 0.422D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=2.41D-03 DE= 6.11D-05 OVMax= 3.52D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.07D+00 4.36D-01 E= -2856.96576025513 Delta-E= -0.000274696995 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96576025513 IErMin= 4 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.203D-01 0.238D+00 0.256D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.293D-01 0.971D+00 Coeff: -0.203D-01 0.238D+00 0.256D+00 0.526D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.48D-06 MaxDP=8.55D-04 DE=-2.75D-04 OVMax= 1.11D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96606851801 Delta-E= -0.000308262885 Rises=F Damp=F DIIS: error= 8.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96606851801 IErMin= 1 ErrMin= 8.03D-05 ErrMax= 8.03D-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= 0.208 Goal= None Shift= 0.000 RMSDP=6.48D-06 MaxDP=8.55D-04 DE=-3.08D-04 OVMax= 7.99D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.96606634910 Delta-E= 0.000002168917 Rises=F Damp=F DIIS: error= 8.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96606851801 IErMin= 1 ErrMin= 8.03D-05 ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D+00 0.445D+00 Coeff: 0.555D+00 0.445D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=5.71D-04 DE= 2.17D-06 OVMax= 7.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.05D-06 CP: 1.00D+00 9.54D-01 E= -2856.96607585713 Delta-E= -0.000009508032 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96607585713 IErMin= 3 ErrMin= 3.49D-05 ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-01 0.293D+00 0.671D+00 Coeff: 0.355D-01 0.293D+00 0.671D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=2.18D-04 DE=-9.51D-06 OVMax= 3.07D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 9.74D-01 7.29D-01 E= -2856.96607765872 Delta-E= -0.000001801587 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96607765872 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-02 0.165D+00 0.429D+00 0.411D+00 Coeff: -0.517D-02 0.165D+00 0.429D+00 0.411D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.28D-07 MaxDP=5.98D-05 DE=-1.80D-06 OVMax= 6.35D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 9.75D-01 7.31D-01 4.39D-01 E= -2856.96607790050 Delta-E= -0.000000241782 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96607790050 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 3.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-02 0.866D-01 0.226D+00 0.229D+00 0.462D+00 Coeff: -0.344D-02 0.866D-01 0.226D+00 0.229D+00 0.462D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.68D-08 MaxDP=8.63D-06 DE=-2.42D-07 OVMax= 1.36D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.03D-08 CP: 1.00D+00 9.76D-01 7.31D-01 4.35D-01 7.12D-01 E= -2856.96607790352 Delta-E= -0.000000003018 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96607790352 IErMin= 6 ErrMin= 5.15D-07 ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 3.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.265D-01 0.695D-01 0.743D-01 0.272D+00 0.559D+00 Coeff: -0.122D-02 0.265D-01 0.695D-01 0.743D-01 0.272D+00 0.559D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=3.58D-06 DE=-3.02D-09 OVMax= 4.74D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 9.76D-01 7.31D-01 4.39D-01 7.54D-01 CP: 8.01D-01 E= -2856.96607790345 Delta-E= 0.000000000067 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96607790352 IErMin= 7 ErrMin= 2.64D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-11 BMatP= 4.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.559D-03 0.163D-02 0.427D-02 0.906D-01 0.362D+00 Coeff-Com: 0.541D+00 Coeff: -0.141D-03 0.559D-03 0.163D-02 0.427D-02 0.906D-01 0.362D+00 Coeff: 0.541D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.35D-06 DE= 6.73D-11 OVMax= 1.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.99D-09 CP: 1.00D+00 9.76D-01 7.31D-01 4.40D-01 7.72D-01 CP: 8.39D-01 6.60D-01 E= -2856.96607790371 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 4.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96607790371 IErMin= 8 ErrMin= 4.18D-08 ErrMax= 4.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-12 BMatP= 9.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-04-0.201D-02-0.518D-02-0.440D-02 0.209D-01 0.127D+00 Coeff-Com: 0.260D+00 0.603D+00 Coeff: 0.341D-04-0.201D-02-0.518D-02-0.440D-02 0.209D-01 0.127D+00 Coeff: 0.260D+00 0.603D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.27D-09 MaxDP=2.73D-07 DE=-2.60D-10 OVMax= 7.17D-07 SCF Done: E(RB3LYP) = -2856.96607790 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0087 KE= 2.832367062206D+03 PE=-2.212372926769D+04 EE= 8.717788554011D+03 Leave Link 502 at Thu Mar 27 06:08:38 2014, MaxMem= 1048576000 cpu: 1501.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:08:39 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:08:39 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 Thu Mar 27 06:09:32 2014, MaxMem= 1048576000 cpu: 423.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.09794361D+00-1.14581841D+00-1.97617770D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493978 -0.001051133 0.000807120 2 6 -0.000354220 0.001041519 0.000720609 3 6 -0.000697567 0.000990836 -0.000466345 4 6 -0.000852900 0.000293426 -0.001289852 5 6 0.000696995 0.000704380 -0.000596246 6 1 0.000631429 -0.000772430 -0.000824377 7 1 0.000004844 0.000136806 0.001780144 8 1 -0.000606159 -0.000667934 -0.000263982 9 1 -0.000387876 -0.001085991 -0.000856784 10 8 -0.001069844 0.000482349 -0.000104603 11 8 0.001401279 0.000671190 0.001664935 12 8 0.000829631 -0.000626150 -0.000347878 13 1 0.000150869 0.000220333 0.000281363 14 8 -0.000941775 0.000339553 0.000857584 15 1 0.000607145 -0.000169567 -0.000088602 16 6 0.002111163 -0.000501781 0.001269072 17 8 -0.000172847 0.001027615 0.002149435 18 8 -0.002449321 -0.001139379 -0.002533920 19 6 -0.000107470 0.000212925 -0.001209691 20 1 -0.000151861 -0.000525475 0.000809290 21 1 0.000167527 0.000960960 0.000252524 22 1 -0.000115196 0.000075045 -0.000661052 23 6 -0.000505420 0.000448891 0.000889326 24 6 0.002069598 0.001297726 0.000272444 25 6 -0.002696398 -0.001185618 0.001582712 26 6 -0.000186917 -0.000883615 0.000593007 27 6 0.000925487 -0.000578000 0.000160877 28 1 0.000822561 0.000095471 -0.001256462 29 1 0.001401688 -0.000121226 0.000713166 30 1 -0.000542180 0.001157565 -0.000663660 31 1 -0.001164231 0.000455103 -0.000525016 32 1 -0.000934967 0.000117749 0.001464361 33 8 -0.000456058 -0.000757541 -0.001448450 34 8 -0.001638507 -0.000446154 -0.000774437 35 8 0.005611065 0.000156943 0.001103116 36 1 -0.001736460 0.000875317 -0.001817140 37 8 -0.000147147 -0.000759793 -0.001960211 38 1 0.001043496 -0.000081867 0.000609924 39 6 0.002206138 0.001272199 0.001879220 40 8 -0.000055845 0.000175458 -0.000252679 41 8 -0.003716167 -0.000253943 -0.001137754 42 6 -0.000844323 -0.000558572 0.000229600 43 6 -0.000799277 0.002378700 -0.001362330 44 6 -0.001010849 -0.000933956 0.000694210 45 6 -0.001599542 -0.000103108 0.001905278 46 6 0.001485752 0.000384085 0.000383901 47 1 0.001062681 -0.000348525 -0.000485815 48 1 0.000793190 0.000855016 0.000485683 49 1 0.000039887 0.000662365 -0.001421098 50 1 -0.000437187 0.000240851 -0.000652781 51 1 -0.000566570 0.000725637 0.001258734 52 8 0.000628417 -0.000410113 -0.000074717 53 8 -0.000815480 -0.004395845 -0.000170152 54 8 -0.000047260 -0.000710191 0.000931555 55 1 0.000529246 0.000475425 -0.000547962 56 8 -0.003255195 -0.002256503 -0.001655207 57 1 0.001130723 0.000999907 -0.000019333 58 6 0.003234860 0.001915658 0.000985471 59 8 -0.000188553 -0.000554181 0.000452242 60 8 -0.000707487 -0.001413710 -0.001295395 61 6 -0.000052467 0.000558371 -0.000217424 62 1 0.000565166 -0.000117843 0.000732439 63 1 0.000199592 -0.000278061 -0.000608411 64 1 -0.000686586 0.000008262 0.000145493 65 6 -0.001796466 0.000262606 -0.000005618 66 6 -0.000299092 -0.000274052 0.001226637 67 6 0.000541427 -0.000462954 0.000113438 68 6 0.000548619 0.000433532 -0.000583954 69 6 0.001507872 0.001569774 -0.001422025 70 1 0.000688197 0.000458692 0.001291673 71 1 -0.000561528 -0.000343776 -0.000569009 72 1 0.000415095 -0.000429576 0.001549570 73 1 -0.000077650 0.000284693 0.001125025 74 1 -0.000573829 0.000716852 -0.000966916 75 8 0.000373301 -0.000444042 0.000230921 76 8 -0.000387225 -0.002117062 -0.000590707 77 1 0.000733393 0.001242717 0.000045938 78 8 0.000696257 0.000440617 -0.000074343 79 1 -0.000213054 0.000013013 -0.000475764 80 8 -0.000319578 0.000019050 -0.001081392 81 1 -0.000115046 -0.000057768 0.000244319 82 6 0.001889306 -0.001691900 0.003241971 83 8 0.000062337 0.000637632 -0.000290768 84 8 -0.000997430 0.001350401 -0.003157594 85 1 0.000566744 -0.000276011 -0.000343032 86 6 0.000080294 -0.000257392 -0.000217426 87 1 0.000322211 0.000233680 0.000839564 88 1 -0.000675614 0.000130547 -0.000110471 89 1 0.000433121 -0.000164703 -0.000495107 ------------------------------------------------------------------- Cartesian Forces: Max 0.005611065 RMS 0.001104454 Leave Link 716 at Thu Mar 27 06:09:32 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007705257 RMS 0.001206777 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 = .12068D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 11 DE= -1.87D-03 DEPred=-2.28D-03 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.0607D-01 9.5570D-01 Trust test= 8.22D-01 RLast= 3.19D-01 DXMaxT set to 1.06D-01 ITU= 1 0 -1 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00302 0.00310 0.00370 0.00506 Eigenvalues --- 0.00517 0.00525 0.00567 0.00654 0.00779 Eigenvalues --- 0.00823 0.00915 0.01016 0.01022 0.01052 Eigenvalues --- 0.01082 0.01141 0.01273 0.01301 0.01316 Eigenvalues --- 0.01355 0.01360 0.01392 0.01403 0.01477 Eigenvalues --- 0.01485 0.01491 0.01499 0.01509 0.01513 Eigenvalues --- 0.01562 0.01570 0.01581 0.01655 0.01754 Eigenvalues --- 0.01782 0.01928 0.02158 0.02214 0.02259 Eigenvalues --- 0.02348 0.02418 0.02728 0.02951 0.03090 Eigenvalues --- 0.03114 0.03277 0.03416 0.03589 0.04128 Eigenvalues --- 0.04309 0.04345 0.04366 0.04438 0.04516 Eigenvalues --- 0.04574 0.04685 0.04700 0.04805 0.04856 Eigenvalues --- 0.04952 0.05029 0.05042 0.05097 0.05112 Eigenvalues --- 0.05132 0.05172 0.05410 0.05487 0.05632 Eigenvalues --- 0.05660 0.05936 0.05994 0.06072 0.06310 Eigenvalues --- 0.06357 0.06409 0.06427 0.06494 0.06663 Eigenvalues --- 0.06687 0.06817 0.06842 0.06900 0.07033 Eigenvalues --- 0.07125 0.07262 0.07332 0.07580 0.07785 Eigenvalues --- 0.08145 0.08253 0.08518 0.09214 0.09365 Eigenvalues --- 0.09444 0.09645 0.10068 0.10255 0.10260 Eigenvalues --- 0.10382 0.10711 0.10736 0.10750 0.10901 Eigenvalues --- 0.11537 0.12228 0.12420 0.13350 0.13628 Eigenvalues --- 0.13812 0.15314 0.15448 0.15800 0.15929 Eigenvalues --- 0.15951 0.15973 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 0.16002 Eigenvalues --- 0.16009 0.16139 0.16314 0.16409 0.16618 Eigenvalues --- 0.17069 0.17335 0.17623 0.17763 0.17981 Eigenvalues --- 0.18537 0.19177 0.19413 0.19456 0.19560 Eigenvalues --- 0.19653 0.20031 0.20099 0.20334 0.20856 Eigenvalues --- 0.21431 0.22633 0.23464 0.23707 0.24396 Eigenvalues --- 0.24911 0.24983 0.24990 0.24993 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25216 0.25373 Eigenvalues --- 0.25724 0.25955 0.26105 0.26587 0.26774 Eigenvalues --- 0.27148 0.27383 0.27566 0.27601 0.27689 Eigenvalues --- 0.27775 0.28069 0.28228 0.28425 0.28610 Eigenvalues --- 0.30125 0.30264 0.30379 0.30415 0.30552 Eigenvalues --- 0.30579 0.30615 0.30652 0.30659 0.30803 Eigenvalues --- 0.30827 0.30838 0.30882 0.30901 0.31067 Eigenvalues --- 0.31069 0.31123 0.31142 0.31279 0.31326 Eigenvalues --- 0.31506 0.31545 0.31650 0.31737 0.31775 Eigenvalues --- 0.31893 0.31926 0.31935 0.31941 0.31958 Eigenvalues --- 0.32603 0.33437 0.33567 0.36137 0.37624 Eigenvalues --- 0.38006 0.38854 0.39606 0.40456 0.40666 Eigenvalues --- 0.40856 0.40949 0.41142 0.41181 0.41384 Eigenvalues --- 0.41508 0.41740 0.42055 0.42970 0.43030 Eigenvalues --- 0.43062 0.43159 0.43250 0.43367 0.43686 Eigenvalues --- 0.44194 0.44603 0.45450 0.47245 0.48821 Eigenvalues --- 0.51371 0.51978 0.52538 0.52814 0.53119 Eigenvalues --- 0.53143 0.53426 0.53563 0.53798 0.54064 Eigenvalues --- 0.54105 0.54148 0.54237 0.54385 0.55339 Eigenvalues --- 0.64648 0.82846 0.88718 0.90263 0.90398 Eigenvalues --- 0.94390 RFO step: Lambda=-4.86026680D-03 EMin= 2.61132802D-03 Quartic linear search produced a step of 0.24849. Iteration 1 RMS(Cart)= 0.21219785 RMS(Int)= 0.00483328 Iteration 2 RMS(Cart)= 0.01563258 RMS(Int)= 0.00009438 Iteration 3 RMS(Cart)= 0.00005910 RMS(Int)= 0.00009214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009214 ITry= 1 IFail=0 DXMaxC= 1.06D+00 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 2.53340 0.00082 -0.00042 0.00099 0.00077 2.53417 R2 2.59772 -0.00171 0.00087 -0.00286 -0.00173 2.59599 R3 2.85029 -0.00056 -0.00253 -0.00601 -0.00854 2.84175 R4 2.88765 0.00011 0.00001 -0.00198 -0.00215 2.88550 R5 2.07724 -0.00127 0.00027 -0.00711 -0.00684 2.07041 R6 2.71266 -0.00217 0.00119 -0.00396 -0.00271 2.70995 R7 2.65698 -0.00297 0.00113 -0.00673 -0.00560 2.65138 R8 2.92005 -0.00075 0.00025 -0.00307 -0.00306 2.91699 R9 2.08022 -0.00120 0.00037 -0.00651 -0.00614 2.07407 R10 2.68283 -0.00007 0.00000 0.00011 0.00011 2.68294 R11 2.83370 0.00089 -0.00064 0.00230 0.00162 2.83531 R12 2.07546 -0.00165 0.00072 -0.00823 -0.00751 2.06795 R13 2.69500 0.00051 -0.00051 0.00075 0.00024 2.69524 R14 2.05039 -0.00071 0.00014 -0.00405 -0.00391 2.04648 R15 2.73157 -0.00121 0.00062 0.00105 0.00167 2.73324 R16 1.83399 -0.00018 -0.00001 0.00002 0.00001 1.83400 R17 1.83541 0.00005 -0.00006 0.00063 0.00057 1.83598 R18 2.54843 -0.00196 0.00105 -0.00625 -0.00521 2.54322 R19 2.29052 -0.00347 0.00109 -0.00380 -0.00271 2.28781 R20 2.71900 0.00035 0.00007 -0.00027 -0.00020 2.71880 R21 2.07063 -0.00091 0.00016 -0.00484 -0.00469 2.06594 R22 2.06480 -0.00090 0.00021 -0.00609 -0.00588 2.05892 R23 2.06264 -0.00031 0.00024 -0.00414 -0.00389 2.05875 R24 2.88439 -0.00028 0.00051 -0.00134 -0.00084 2.88356 R25 2.08436 -0.00124 0.00035 -0.00701 -0.00666 2.07770 R26 2.69960 -0.00219 -0.00060 -0.00085 -0.00143 2.69817 R27 2.89986 0.00056 -0.00216 0.00346 0.00130 2.90117 R28 2.90156 0.00086 0.00060 0.00110 0.00169 2.90326 R29 2.08027 -0.00161 0.00060 -0.00758 -0.00698 2.07329 R30 2.67708 -0.00216 -0.00003 -0.00385 -0.00386 2.67322 R31 2.68041 0.00078 0.00152 0.00841 0.00993 2.69035 R32 2.94084 -0.00060 0.00069 -0.00212 -0.00144 2.93940 R33 2.07553 -0.00076 0.00048 -0.00391 -0.00344 2.07209 R34 2.69021 -0.00262 -0.00049 -0.00519 -0.00568 2.68453 R35 2.93147 0.00120 -0.00020 0.00264 0.00243 2.93390 R36 2.07268 -0.00135 0.00047 -0.00742 -0.00695 2.06572 R37 2.66550 0.00179 -0.00077 0.00061 -0.00016 2.66533 R38 2.06595 -0.00130 0.00029 -0.00759 -0.00730 2.05865 R39 2.72202 -0.00097 0.00030 0.00279 0.00308 2.72510 R40 1.84386 0.00153 0.00052 0.00605 0.00657 1.85043 R41 1.84036 -0.00002 -0.00025 -0.00017 -0.00042 1.83995 R42 2.51983 -0.00045 0.00107 -0.00390 -0.00282 2.51700 R43 2.29472 -0.00388 0.00102 -0.00434 -0.00332 2.29141 R44 1.85813 -0.00026 0.00013 0.00085 0.00098 1.85911 R45 2.89832 -0.00296 -0.00053 -0.00257 -0.00309 2.89523 R46 2.08042 -0.00106 0.00040 -0.00681 -0.00641 2.07400 R47 2.69905 -0.00032 0.00011 -0.00154 -0.00142 2.69763 R48 2.87425 0.00111 -0.00165 -0.00284 -0.00449 2.86976 R49 2.92616 0.00057 0.00059 0.00360 0.00420 2.93035 R50 2.07746 -0.00149 0.00035 -0.00720 -0.00685 2.07061 R51 2.68659 -0.00005 0.00149 0.00340 0.00491 2.69150 R52 2.65068 -0.00233 0.00133 -0.00656 -0.00523 2.64545 R53 2.92183 -0.00054 -0.00001 -0.00256 -0.00258 2.91925 R54 2.08085 -0.00117 0.00037 -0.00640 -0.00603 2.07481 R55 2.67620 0.00005 -0.00013 0.00027 0.00014 2.67635 R56 2.96819 0.00234 -0.00078 0.00378 0.00300 2.97119 R57 2.06949 -0.00156 0.00066 -0.00779 -0.00712 2.06237 R58 2.69008 0.00090 -0.00052 0.00149 0.00097 2.69106 R59 2.05756 -0.00074 0.00031 -0.00563 -0.00532 2.05224 R60 2.70516 -0.00082 0.00074 -0.00069 0.00005 2.70521 R61 1.84687 -0.00038 -0.00011 -0.00027 -0.00037 1.84650 R62 1.84174 0.00090 0.00031 0.00409 0.00440 1.84614 R63 2.52533 -0.00051 0.00108 -0.00267 -0.00159 2.52374 R64 2.29893 -0.00177 0.00067 -0.00417 -0.00350 2.29542 R65 2.72786 0.00017 -0.00034 0.00212 0.00178 2.72963 R66 2.06082 -0.00088 0.00015 -0.00623 -0.00608 2.05474 R67 2.06618 -0.00069 0.00008 -0.00509 -0.00501 2.06117 R68 2.06591 -0.00070 0.00006 -0.00511 -0.00505 2.06086 R69 2.93518 -0.00033 0.00089 0.00159 0.00248 2.93766 R70 2.07088 -0.00152 0.00070 -0.00769 -0.00699 2.06389 R71 2.68175 -0.00071 -0.00041 -0.00274 -0.00315 2.67860 R72 2.90389 -0.00037 -0.00095 -0.00102 -0.00197 2.90192 R73 2.92534 0.00080 -0.00045 0.00171 0.00127 2.92661 R74 2.06794 -0.00133 0.00042 -0.00748 -0.00706 2.06088 R75 2.73632 -0.00047 0.00070 0.00293 0.00363 2.73995 R76 2.60339 -0.00102 0.00068 -0.00318 -0.00250 2.60089 R77 2.91717 -0.00086 0.00029 -0.00379 -0.00350 2.91367 R78 2.08037 -0.00082 0.00062 -0.00399 -0.00337 2.07700 R79 2.69064 0.00035 -0.00026 0.00133 0.00108 2.69171 R80 2.89880 -0.00073 0.00066 -0.00334 -0.00270 2.89610 R81 2.07495 -0.00146 0.00050 -0.00771 -0.00722 2.06773 R82 2.67388 -0.00008 -0.00058 -0.00077 -0.00135 2.67253 R83 2.07777 -0.00108 0.00034 -0.00539 -0.00505 2.07272 R84 1.83996 0.00078 -0.00034 0.00133 0.00099 1.84095 R85 1.83370 0.00016 0.00003 0.00093 0.00097 1.83467 R86 1.84797 0.00008 -0.00025 0.00060 0.00035 1.84833 R87 2.54060 -0.00039 0.00098 -0.00161 -0.00063 2.53996 R88 2.30024 -0.00339 0.00069 -0.00428 -0.00359 2.29665 R89 2.72407 0.00004 -0.00045 0.00091 0.00046 2.72453 R90 2.06152 -0.00084 0.00016 -0.00590 -0.00574 2.05578 R91 2.06764 -0.00068 0.00011 -0.00488 -0.00477 2.06287 R92 2.06598 -0.00067 0.00008 -0.00505 -0.00496 2.06102 A1 2.15737 -0.00008 0.00053 0.00206 0.00244 2.15981 A2 2.10916 0.00190 -0.00037 0.00240 0.00209 2.11125 A3 2.01595 -0.00182 0.00000 -0.00442 -0.00436 2.01158 A4 1.93333 0.00001 0.00085 0.00634 0.00718 1.94051 A5 1.95204 0.00036 -0.00190 -0.00992 -0.01235 1.93968 A6 1.88211 0.00239 -0.00062 0.01318 0.01270 1.89480 A7 1.89099 0.00036 0.00071 0.00305 0.00394 1.89493 A8 1.93473 -0.00055 0.00184 0.00037 0.00203 1.93675 A9 1.87006 -0.00267 -0.00090 -0.01378 -0.01443 1.85563 A10 1.93008 -0.00031 -0.00140 -0.01501 -0.01722 1.91286 A11 1.88592 0.00001 0.00132 0.00716 0.00879 1.89471 A12 1.93047 0.00029 -0.00013 0.00199 0.00197 1.93244 A13 1.88388 0.00016 0.00152 0.00395 0.00575 1.88964 A14 1.88285 -0.00029 0.00022 0.00040 0.00083 1.88368 A15 1.95046 0.00014 -0.00153 0.00114 -0.00057 1.94989 A16 1.95085 -0.00037 -0.00076 -0.00865 -0.01015 1.94070 A17 1.84754 -0.00010 0.00190 0.00372 0.00581 1.85335 A18 1.95725 0.00005 -0.00075 -0.00112 -0.00161 1.95564 A19 1.91669 -0.00001 -0.00012 0.00156 0.00171 1.91840 A20 1.95083 0.00042 -0.00013 0.00240 0.00241 1.95324 A21 1.83374 0.00000 0.00005 0.00304 0.00296 1.83670 A22 2.14606 -0.00039 -0.00023 -0.00318 -0.00384 2.14222 A23 2.07230 -0.00019 0.00050 -0.00279 -0.00209 2.07022 A24 2.06482 0.00058 -0.00027 0.00598 0.00592 2.07075 A25 1.99536 0.00050 -0.00096 -0.00527 -0.00647 1.98889 A26 2.03941 -0.00255 0.00088 -0.00616 -0.00527 2.03414 A27 1.86740 -0.00061 0.00092 -0.00200 -0.00107 1.86633 A28 1.88455 -0.00023 0.00120 0.00169 0.00289 1.88744 A29 2.09449 -0.00146 -0.00176 -0.01693 -0.01886 2.07563 A30 2.10125 0.00124 0.00012 0.00195 0.00190 2.10315 A31 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-2.65470 D140 1.51166 -0.00014 0.00092 -0.00803 -0.00710 1.50456 D141 -2.68756 -0.00035 0.00302 -0.00737 -0.00433 -2.69189 D142 1.51874 -0.00010 0.00195 -0.00177 0.00019 1.51893 D143 -0.60039 -0.00032 0.00264 -0.00722 -0.00460 -0.60500 D144 -0.36497 -0.00008 -0.00040 -0.01050 -0.01087 -0.37584 D145 -2.49624 -0.00018 -0.00110 -0.01303 -0.01410 -2.51034 D146 1.70680 -0.00006 -0.00238 -0.01560 -0.01796 1.68884 D147 -2.58135 0.00055 -0.01248 -0.02262 -0.03512 -2.61647 D148 -0.47097 0.00030 -0.01181 -0.02119 -0.03300 -0.50397 D149 1.55006 0.00048 -0.01143 -0.01668 -0.02809 1.52197 D150 0.66933 0.00073 -0.00087 0.02624 0.02537 0.69470 D151 2.74942 0.00016 0.00098 0.02848 0.02945 2.77887 D152 -1.52937 -0.00024 0.00153 0.03814 0.03966 -1.48971 D153 2.74656 0.00057 0.00037 0.02373 0.02410 2.77066 D154 -1.45653 0.00000 0.00222 0.02597 0.02819 -1.42835 D155 0.54786 -0.00040 0.00276 0.03563 0.03840 0.58626 D156 -1.46342 0.00044 -0.00054 0.02306 0.02253 -1.44090 D157 0.61667 -0.00013 0.00131 0.02530 0.02661 0.64328 D158 2.62107 -0.00053 0.00186 0.03496 0.03682 2.65789 D159 0.99901 -0.00039 -0.00646 -0.04627 -0.05271 0.94630 D160 -3.11698 -0.00023 -0.00693 -0.05044 -0.05740 3.10880 D161 -1.08430 -0.00055 -0.00684 -0.05333 -0.06016 -1.14446 D162 -1.91949 0.00047 -0.00132 -0.02831 -0.02964 -1.94913 D163 0.11333 -0.00071 -0.00014 -0.02216 -0.02232 0.09102 D164 2.23841 -0.00145 -0.00046 -0.02823 -0.02870 2.20971 D165 2.32457 0.00099 -0.00419 -0.03066 -0.03484 2.28973 D166 -1.92579 -0.00019 -0.00302 -0.02451 -0.02752 -1.95331 D167 0.19928 -0.00093 -0.00333 -0.03057 -0.03391 0.16538 D168 0.28358 -0.00046 -0.00275 -0.03854 -0.04128 0.24230 D169 2.31641 -0.00164 -0.00157 -0.03240 -0.03396 2.28244 D170 -1.84170 -0.00239 -0.00188 -0.03846 -0.04035 -1.88205 D171 1.60127 0.00068 0.00952 0.08250 0.09200 1.69327 D172 -0.62589 0.00123 0.01044 0.09122 0.10167 -0.52422 D173 -2.69407 0.00009 0.01145 0.08771 0.09917 -2.59491 D174 2.54049 0.00130 0.00839 0.12494 0.13345 2.67393 D175 -1.67838 0.00164 0.00683 0.12022 0.12695 -1.55143 D176 0.44211 0.00179 0.00970 0.13323 0.14292 0.58503 D177 3.09863 0.00010 0.00195 -0.01717 -0.01533 3.08330 D178 0.02031 -0.00003 -0.00015 0.02162 0.02158 0.04189 D179 -3.13984 0.00001 0.00032 0.00194 0.00226 -3.13759 D180 -1.05073 0.00013 0.00016 0.00299 0.00315 -1.04757 D181 1.05857 -0.00006 0.00058 0.00195 0.00253 1.06110 D182 -2.66186 0.00071 0.00113 0.02072 0.02186 -2.64000 D183 1.53331 -0.00010 0.00000 0.01274 0.01272 1.54603 D184 -0.56545 -0.00003 0.00077 0.00967 0.01045 -0.55500 D185 1.59029 0.00082 0.00056 0.01301 0.01361 1.60389 D186 -0.49773 0.00001 -0.00057 0.00503 0.00447 -0.49327 D187 -2.59649 0.00008 0.00020 0.00197 0.00219 -2.59429 D188 -0.59477 0.00087 0.00030 0.02095 0.02126 -0.57351 D189 -2.68279 0.00005 -0.00083 0.01297 0.01212 -2.67066 D190 1.50164 0.00012 -0.00006 0.00991 0.00985 1.51149 D191 -0.62357 0.00024 -0.00085 -0.01036 -0.01120 -0.63478 D192 -2.67708 0.00004 -0.00139 -0.01531 -0.01668 -2.69376 D193 1.58091 -0.00105 -0.00040 -0.02395 -0.02437 1.55655 D194 -1.88845 0.00017 0.00582 0.03092 0.03672 -1.85173 D195 1.25770 0.00021 0.00336 0.02553 0.02890 1.28660 D196 0.17942 -0.00001 0.00582 0.02961 0.03541 0.21484 D197 -2.95761 0.00003 0.00336 0.02423 0.02759 -2.93002 D198 2.18136 0.00040 0.00575 0.03963 0.04539 2.22675 D199 -0.95567 0.00044 0.00329 0.03425 0.03757 -0.91810 D200 1.60663 -0.00018 0.00153 0.00405 0.00557 1.61221 D201 -0.49080 0.00003 0.00073 0.00279 0.00352 -0.48728 D202 -2.56768 -0.00031 0.00179 0.00147 0.00326 -2.56442 D203 -0.47801 0.00004 0.00109 0.01092 0.01201 -0.46600 D204 -2.57544 0.00024 0.00028 0.00967 0.00996 -2.56549 D205 1.63086 -0.00010 0.00135 0.00835 0.00970 1.64056 D206 -2.57596 -0.00009 0.00255 0.00831 0.01086 -2.56510 D207 1.60980 0.00011 0.00174 0.00706 0.00880 1.61860 D208 -0.46708 -0.00023 0.00281 0.00574 0.00854 -0.45854 D209 1.15577 -0.00055 0.00082 0.00222 0.00302 1.15879 D210 -0.95142 -0.00044 0.00086 0.00588 0.00673 -0.94469 D211 -2.98916 -0.00009 -0.00035 0.00159 0.00123 -2.98792 D212 0.69307 -0.00056 -0.00981 -0.08046 -0.09027 0.60280 D213 2.82485 -0.00053 -0.00918 -0.07824 -0.08743 2.73742 D214 -1.40914 -0.00105 -0.00786 -0.07947 -0.08732 -1.49646 D215 -0.58217 0.00025 -0.00233 -0.01587 -0.01818 -0.60036 D216 1.45529 0.00003 -0.00266 -0.02670 -0.02935 1.42594 D217 -2.81896 0.00012 -0.00370 -0.02869 -0.03238 -2.85134 D218 1.51117 0.00012 -0.00156 -0.01227 -0.01383 1.49734 D219 -2.73455 -0.00009 -0.00189 -0.02311 -0.02500 -2.75956 D220 -0.72562 -0.00001 -0.00293 -0.02510 -0.02803 -0.75365 D221 -2.66402 -0.00021 -0.00197 -0.01634 -0.01831 -2.68233 D222 -0.62656 -0.00042 -0.00230 -0.02718 -0.02948 -0.65604 D223 1.38238 -0.00034 -0.00334 -0.02917 -0.03251 1.34987 D224 -3.05006 0.00031 0.00211 0.02575 0.02787 -3.02219 D225 -0.92254 0.00049 0.00207 0.02410 0.02615 -0.89639 D226 1.17352 0.00002 0.00243 0.02084 0.02327 1.19679 D227 -0.98561 0.00084 0.00328 0.02352 0.02685 -0.95875 D228 1.09019 -0.00030 0.00206 0.00902 0.01107 1.10126 D229 -3.09935 0.00029 0.00034 0.01254 0.01284 -3.08650 D230 -3.01802 0.00101 0.00239 0.03209 0.03453 -2.98349 D231 -0.94222 -0.00013 0.00117 0.01760 0.01874 -0.92348 D232 1.15142 0.00046 -0.00055 0.02111 0.02052 1.17194 D233 1.22647 0.00107 0.00425 0.03526 0.03957 1.26603 D234 -2.98092 -0.00007 0.00303 0.02076 0.02378 -2.95714 D235 -0.88727 0.00052 0.00131 0.02428 0.02556 -0.86171 D236 1.21407 -0.00011 -0.00741 -0.02898 -0.03638 1.17769 D237 -0.98566 -0.00005 -0.00826 -0.03711 -0.04538 -1.03104 D238 -3.04410 0.00001 -0.00681 -0.03138 -0.03820 -3.08230 D239 -3.12265 -0.00009 -0.00083 -0.00830 -0.00916 -3.13180 D240 0.01453 -0.00014 0.00157 -0.00313 -0.00154 0.01299 D241 3.11155 0.00001 0.00052 0.00374 0.00426 3.11581 D242 -1.08433 0.00015 0.00034 0.00484 0.00519 -1.07915 D243 1.02292 -0.00006 0.00069 0.00328 0.00397 1.02689 Item Value Threshold Converged? Maximum Force 0.007705 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 1.055326 0.001800 NO RMS Displacement 0.217206 0.001200 NO Predicted change in Energy=-3.416549D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:09:32 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.674605 0.178152 -0.523656 2 6 0 5.440245 0.719258 -0.015526 3 6 0 5.466623 1.814851 -1.078788 4 6 0 6.867203 2.462432 -1.120333 5 6 0 7.941987 1.447257 -0.864577 6 1 0 4.738254 2.587836 -0.802037 7 1 0 6.980519 2.880123 -2.125424 8 1 0 8.976944 1.752588 -0.956350 9 1 0 5.647591 1.128195 0.979534 10 8 0 6.406705 -0.301171 -0.300425 11 8 0 4.184790 0.093788 -0.049679 12 8 0 5.196720 1.274504 -2.363651 13 1 0 4.328590 0.843675 -2.312437 14 8 0 6.967726 3.577979 -0.237346 15 1 0 7.108628 3.239812 0.662499 16 6 0 8.782744 -0.816498 -0.313685 17 8 0 8.608397 -2.083374 -0.733024 18 8 0 9.833260 -0.471116 0.179076 19 6 0 7.492895 -2.470583 -1.555010 20 1 0 7.278263 -1.715275 -2.315694 21 1 0 7.802582 -3.395785 -2.039963 22 1 0 6.602823 -2.647497 -0.952218 23 6 0 2.706943 -0.113045 1.850301 24 6 0 1.275815 -0.828488 0.003359 25 6 0 1.865525 -2.212278 0.315926 26 6 0 3.405240 -2.133730 0.522247 27 6 0 3.854099 -0.753929 1.074599 28 1 0 2.427666 -0.781833 2.677078 29 1 0 1.694742 -2.862853 -0.550047 30 1 0 3.629997 -2.896931 1.271882 31 1 0 4.725514 -0.858923 1.719878 32 1 0 1.679814 -0.473872 -0.953065 33 8 0 1.575857 0.118685 1.010310 34 8 0 -0.130782 -0.811917 -0.215835 35 8 0 1.288597 -2.761491 1.492191 36 1 0 0.450708 -3.179778 1.206148 37 8 0 4.112503 -2.459838 -0.653660 38 1 0 4.422292 -1.618367 -1.033088 39 6 0 3.106242 1.243009 2.449145 40 8 0 2.156376 2.176246 2.478962 41 8 0 4.218466 1.427470 2.895504 42 6 0 -2.012593 0.358681 0.697256 43 6 0 -3.637722 -0.971224 -0.459446 44 6 0 -3.336466 -1.972627 0.685557 45 6 0 -1.829241 -2.136341 0.982003 46 6 0 -1.021688 -0.788813 0.917873 47 1 0 -2.712353 0.376696 1.542566 48 1 0 -3.718527 -2.955261 0.379058 49 1 0 -1.778902 -2.536362 1.996159 50 1 0 -0.455279 -0.627493 1.830316 51 1 0 -3.584559 -1.453353 -1.441955 52 8 0 -2.713497 0.110691 -0.521374 53 8 0 -4.929487 -0.490925 -0.213664 54 8 0 -3.933394 -1.553820 1.899671 55 1 0 -4.884677 -1.415272 1.724629 56 8 0 -1.240750 -3.106816 0.121909 57 1 0 -0.837804 -2.592951 -0.604713 58 6 0 -1.348642 1.723934 0.659319 59 8 0 -1.835660 2.512586 -0.302145 60 8 0 -0.540060 2.079855 1.492973 61 6 0 -1.302310 3.854154 -0.348996 62 1 0 -1.814894 4.333749 -1.179364 63 1 0 -1.503828 4.373729 0.588616 64 1 0 -0.226008 3.825319 -0.522397 65 6 0 -7.245815 -0.268383 -0.860763 66 6 0 -6.876162 1.682203 0.522400 67 6 0 -5.774090 2.262267 -0.398150 68 6 0 -5.558243 1.387817 -1.649566 69 6 0 -5.766413 -0.090661 -1.303910 70 1 0 -7.841433 -0.473496 -1.752943 71 1 0 -4.832866 2.315300 0.166924 72 1 0 -6.335370 1.662705 -2.369134 73 1 0 -5.559234 -0.721164 -2.177176 74 1 0 -6.442896 1.027340 1.279222 75 8 0 -7.795510 0.904577 -0.285288 76 8 0 -7.584033 2.668233 1.171210 77 1 0 -7.638019 3.416708 0.549992 78 8 0 -6.182678 3.570893 -0.784736 79 1 0 -5.546306 3.887706 -1.445975 80 8 0 -4.332811 1.677887 -2.293188 81 1 0 -3.595925 1.399704 -1.713295 82 6 0 -7.409851 -1.455342 0.099642 83 8 0 -7.996348 -2.489666 -0.527076 84 8 0 -7.061781 -1.477088 1.263865 85 1 0 1.328398 1.863221 2.049630 86 6 0 -8.216926 -3.664821 0.278546 87 1 0 -8.715927 -4.374757 -0.377544 88 1 0 -7.266764 -4.068395 0.633459 89 1 0 -8.844310 -3.421332 1.136803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325466 0.0226500 0.0209794 Leave Link 202 at Thu Mar 27 06:09:32 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7754.5028208877 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:09:32 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 696 696 702 713 713 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:09:35 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:09:35 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.001907 -0.002745 -0.001071 Rot= 0.999999 -0.001371 0.000895 -0.000235 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= -2856.86412512560 Leave Link 401 at Thu Mar 27 06:09:41 2014, MaxMem= 1048576000 cpu: 44.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.85493587300 DIIS: error= 5.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.85493587300 IErMin= 1 ErrMin= 5.49D-03 ErrMax= 5.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-02 BMatP= 6.09D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.49D-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=4.79D-04 MaxDP=2.82D-02 OVMax= 3.98D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.79D-04 CP: 9.99D-01 E= -2856.96577218249 Delta-E= -0.110836309490 Rises=F Damp=F DIIS: error= 7.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96577218249 IErMin= 2 ErrMin= 7.83D-04 ErrMax= 7.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 6.09D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.83D-03 Coeff-Com: -0.430D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.427D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=9.12D-03 DE=-1.11D-01 OVMax= 1.13D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.03D-04 CP: 9.99D-01 1.07D+00 E= -2856.96508056982 Delta-E= 0.000691612666 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96577218249 IErMin= 2 ErrMin= 7.83D-04 ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 1.51D-03 IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01 Coeff-Com: -0.482D-01 0.654D+00 0.394D+00 Coeff-En: 0.000D+00 0.596D+00 0.404D+00 Coeff: -0.112D-01 0.609D+00 0.402D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.83D-05 MaxDP=6.35D-03 DE= 6.92D-04 OVMax= 1.04D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.83D-05 CP: 9.99D-01 1.09D+00 4.03D-01 E= -2856.96744967980 Delta-E= -0.002369109981 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96744967980 IErMin= 4 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: -0.202D-01 0.230D+00 0.228D+00 0.562D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.201D-01 0.230D+00 0.227D+00 0.564D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.98D-03 DE=-2.37D-03 OVMax= 3.46D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.15D-05 CP: 9.99D-01 1.09D+00 4.78D-01 7.32D-01 E= -2856.96754146956 Delta-E= -0.000091789754 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96754146956 IErMin= 5 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.610D-02 0.541D-01 0.951D-01 0.398D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.181D+00 0.819D+00 Coeff: -0.609D-02 0.540D-01 0.950D-01 0.397D+00 0.460D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.26D-06 MaxDP=8.56D-04 DE=-9.18D-05 OVMax= 1.10D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96790309048 Delta-E= -0.000361620927 Rises=F Damp=F DIIS: error= 6.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96790309048 IErMin= 1 ErrMin= 6.52D-05 ErrMax= 6.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 7.97D-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=6.26D-06 MaxDP=8.56D-04 DE=-3.62D-04 OVMax= 3.42D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.96790819035 Delta-E= -0.000005099861 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96790819035 IErMin= 2 ErrMin= 4.03D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 7.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D+00 0.685D+00 Coeff: 0.315D+00 0.685D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=4.45D-04 DE=-5.10D-06 OVMax= 5.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 9.92D-01 E= -2856.96790757823 Delta-E= 0.000000612115 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96790819035 IErMin= 2 ErrMin= 4.03D-05 ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 2.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01 0.529D+00 0.460D+00 Coeff: 0.108D-01 0.529D+00 0.460D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.50D-04 DE= 6.12D-07 OVMax= 3.25D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.02D-07 CP: 1.00D+00 1.00D+00 4.91D-01 E= -2856.96791035211 Delta-E= -0.000002773884 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96791035211 IErMin= 4 ErrMin= 6.61D-06 ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 2.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-02 0.303D+00 0.285D+00 0.416D+00 Coeff: -0.412D-02 0.303D+00 0.285D+00 0.416D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=3.73D-05 DE=-2.77D-06 OVMax= 5.21D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.01D+00 4.94D-01 4.79D-01 E= -2856.96791044450 Delta-E= -0.000000092381 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96791044450 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02 0.133D+00 0.128D+00 0.228D+00 0.514D+00 Coeff: -0.283D-02 0.133D+00 0.128D+00 0.228D+00 0.514D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=7.34D-06 DE=-9.24D-08 OVMax= 8.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.20D-08 CP: 1.00D+00 1.01D+00 4.94D-01 4.96D-01 7.20D-01 E= -2856.96791044756 Delta-E= -0.000000003069 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96791044756 IErMin= 6 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 3.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-03 0.352D-01 0.344D-01 0.698D-01 0.240D+00 0.622D+00 Coeff: -0.954D-03 0.352D-01 0.344D-01 0.698D-01 0.240D+00 0.622D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=2.25D-06 DE=-3.07D-09 OVMax= 3.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.01D+00 4.94D-01 5.00D-01 7.58D-01 CP: 8.72D-01 E= -2856.96791044794 Delta-E= -0.000000000380 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96791044794 IErMin= 7 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.317D-04 0.401D-03 0.566D-02 0.571D-01 0.336D+00 Coeff-Com: 0.601D+00 Coeff: -0.115D-03 0.317D-04 0.401D-03 0.566D-02 0.571D-01 0.336D+00 Coeff: 0.601D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.97D-09 MaxDP=1.38D-06 DE=-3.80D-10 OVMax= 1.89D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.69D-09 CP: 1.00D+00 1.01D+00 4.94D-01 5.02D-01 7.71D-01 CP: 9.26D-01 7.52D-01 E= -2856.96791044760 Delta-E= 0.000000000340 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96791044794 IErMin= 8 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 4.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-04-0.583D-02-0.542D-02-0.750D-02 0.844D-03 0.136D+00 Coeff-Com: 0.425D+00 0.457D+00 Coeff: 0.763D-04-0.583D-02-0.542D-02-0.750D-02 0.844D-03 0.136D+00 Coeff: 0.425D+00 0.457D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=6.62D-07 DE= 3.40D-10 OVMax= 8.85D-07 SCF Done: E(RB3LYP) = -2856.96791045 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0086 KE= 2.832571186586D+03 PE=-2.219936241519D+04 EE= 8.755320497263D+03 Leave Link 502 at Thu Mar 27 06:13:00 2014, MaxMem= 1048576000 cpu: 1591.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:13:01 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:13:01 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 Thu Mar 27 06:13:55 2014, MaxMem= 1048576000 cpu: 431.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.04767256D+00-1.18098643D+00-2.01064472D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530594 0.000453356 0.002089249 2 6 -0.001025529 -0.001788851 -0.002178491 3 6 0.000412334 0.000475248 0.000020784 4 6 -0.000426250 -0.000944590 0.000411001 5 6 -0.000894357 0.000621742 -0.000288656 6 1 -0.000246289 0.000617717 0.000226062 7 1 0.000159849 0.000824629 -0.000548444 8 1 0.000714437 -0.000178020 -0.000389403 9 1 0.000120470 0.000277536 0.000886109 10 8 0.000555218 0.002934227 0.001462772 11 8 -0.001492870 0.001035656 0.001882632 12 8 0.000412474 -0.000670774 0.000192617 13 1 -0.000029101 0.000263367 -0.000126095 14 8 -0.001120418 0.000221758 0.000841124 15 1 0.000436478 -0.000069051 -0.000562546 16 6 0.002055672 0.002348713 -0.004029510 17 8 0.000457805 -0.000827179 0.002616378 18 8 -0.000632207 -0.002757938 0.000491298 19 6 -0.000280419 -0.001421421 -0.000999215 20 1 0.000129738 0.000285693 -0.000478752 21 1 0.001147260 -0.000880098 -0.000516202 22 1 -0.000339738 -0.000759161 0.000392056 23 6 0.000331120 0.000324608 -0.001066543 24 6 0.001179959 0.001374950 0.000448571 25 6 0.000240047 0.000916311 -0.000266024 26 6 -0.000089085 0.001069726 0.000253673 27 6 -0.001122776 0.000216572 -0.000967872 28 1 0.000162948 -0.000816691 0.000326402 29 1 0.000148831 -0.000304326 -0.000627619 30 1 -0.000146907 -0.000653512 0.001309666 31 1 0.001066301 -0.000101227 0.000522638 32 1 0.000441995 -0.000351410 -0.000574660 33 8 -0.001110002 -0.000537300 -0.000631268 34 8 -0.001419587 0.000082055 0.001314230 35 8 -0.002980823 -0.000849356 -0.001633266 36 1 0.000544069 0.000075381 0.000992770 37 8 -0.000528458 -0.001119415 -0.002164577 38 1 0.000373521 0.000044117 0.000205279 39 6 -0.000664254 0.000837542 0.000849744 40 8 0.000703874 -0.001063099 0.000133578 41 8 -0.000392698 0.000348989 -0.000011368 42 6 0.001601708 -0.001194622 -0.002289525 43 6 -0.000430797 0.002297091 0.001754096 44 6 0.001176394 0.001114760 0.000485610 45 6 0.000168989 -0.000403250 -0.001863091 46 6 0.000029892 -0.000015819 -0.000195089 47 1 -0.000213497 0.000193137 0.000821320 48 1 -0.000016563 -0.000737753 -0.000564858 49 1 0.000044600 -0.000246749 0.001240322 50 1 0.000444654 -0.000065906 0.001164953 51 1 0.000134387 -0.000298501 -0.000426842 52 8 0.000423297 -0.001323033 -0.000943779 53 8 -0.000230167 -0.003768749 -0.000715287 54 8 -0.000338026 -0.000127530 -0.000358278 55 1 -0.000250114 0.000840955 0.000583833 56 8 0.001675202 -0.000561523 0.000399229 57 1 -0.000048787 -0.000188478 0.000051635 58 6 -0.003693964 0.001712636 0.001614749 59 8 0.001601172 -0.000252115 -0.000523760 60 8 0.001997197 0.000519075 -0.000781567 61 6 -0.000119612 -0.000722122 0.000353003 62 1 -0.000519353 0.000642624 -0.000987182 63 1 -0.000273759 0.000355665 0.000915705 64 1 0.001086545 -0.000099678 -0.000216477 65 6 0.000250090 0.000978224 0.002022017 66 6 -0.000355855 -0.000035714 -0.001015957 67 6 0.001305648 -0.000403308 -0.000629261 68 6 0.001047654 -0.000301111 0.000711867 69 6 -0.000173484 0.001450783 0.000648743 70 1 -0.000778551 0.000548851 -0.000563320 71 1 -0.000087824 -0.000067238 0.000212087 72 1 -0.001252818 0.000304560 -0.000171886 73 1 0.000445079 -0.000591712 -0.000380385 74 1 0.000306599 -0.000728932 0.000642764 75 8 -0.000460408 0.000580289 0.000143479 76 8 0.000022119 -0.000789006 -0.001031822 77 1 -0.000789156 0.001086036 0.000087336 78 8 0.000488111 0.000904451 -0.000055840 79 1 -0.000436121 -0.000532171 -0.000023358 80 8 0.000801268 0.000251700 -0.001499248 81 1 -0.000986418 0.000652808 0.001651881 82 6 0.001649793 -0.000169751 0.000119495 83 8 0.000133941 -0.000362410 0.000951099 84 8 -0.001773682 -0.000726900 -0.000781047 85 1 0.000067391 0.001010979 -0.000236240 86 6 0.000330936 0.000632883 -0.000603976 87 1 -0.000578191 -0.000934436 -0.000607801 88 1 0.000963123 -0.000287725 0.000253723 89 1 -0.000710680 0.000302261 0.000828807 ------------------------------------------------------------------- Cartesian Forces: Max 0.004029510 RMS 0.000989115 Leave Link 716 at Thu Mar 27 06:13:55 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 0.009543536 RMS 0.001108649 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 = .11086D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.83D-03 DEPred=-3.42D-03 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 1.7838D-01 1.9153D+00 Trust test= 5.36D-01 RLast= 6.38D-01 DXMaxT set to 1.78D-01 ITU= 1 1 0 -1 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00307 0.00311 0.00403 0.00506 Eigenvalues --- 0.00520 0.00533 0.00564 0.00668 0.00805 Eigenvalues --- 0.00824 0.00923 0.01018 0.01030 0.01057 Eigenvalues --- 0.01087 0.01195 0.01273 0.01301 0.01321 Eigenvalues --- 0.01363 0.01373 0.01401 0.01429 0.01478 Eigenvalues --- 0.01485 0.01492 0.01499 0.01510 0.01513 Eigenvalues --- 0.01560 0.01573 0.01584 0.01678 0.01779 Eigenvalues --- 0.01866 0.02009 0.02159 0.02215 0.02265 Eigenvalues --- 0.02332 0.02569 0.02761 0.02962 0.03120 Eigenvalues --- 0.03201 0.03287 0.03427 0.03597 0.04195 Eigenvalues --- 0.04321 0.04379 0.04395 0.04464 0.04565 Eigenvalues --- 0.04597 0.04694 0.04712 0.04832 0.04872 Eigenvalues --- 0.04979 0.05041 0.05055 0.05121 0.05130 Eigenvalues --- 0.05158 0.05225 0.05453 0.05547 0.05656 Eigenvalues --- 0.05696 0.05942 0.06061 0.06075 0.06295 Eigenvalues --- 0.06356 0.06428 0.06500 0.06579 0.06637 Eigenvalues --- 0.06735 0.06790 0.06828 0.06882 0.07112 Eigenvalues --- 0.07126 0.07290 0.07314 0.07565 0.07742 Eigenvalues --- 0.08105 0.08203 0.08515 0.09201 0.09384 Eigenvalues --- 0.09441 0.09631 0.10085 0.10248 0.10258 Eigenvalues --- 0.10408 0.10694 0.10716 0.10724 0.10939 Eigenvalues --- 0.11495 0.12174 0.12183 0.13455 0.13748 Eigenvalues --- 0.14098 0.15080 0.15702 0.15817 0.15932 Eigenvalues --- 0.15951 0.15976 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16049 0.16196 0.16302 0.16431 0.16602 Eigenvalues --- 0.16996 0.17247 0.17458 0.17656 0.17925 Eigenvalues --- 0.18448 0.19193 0.19360 0.19395 0.19538 Eigenvalues --- 0.19650 0.19978 0.20065 0.20239 0.20796 Eigenvalues --- 0.21538 0.23103 0.23487 0.23660 0.24877 Eigenvalues --- 0.24958 0.24967 0.24991 0.24995 0.24997 Eigenvalues --- 0.25000 0.25000 0.25086 0.25238 0.25445 Eigenvalues --- 0.25680 0.25970 0.26079 0.26524 0.26746 Eigenvalues --- 0.27065 0.27394 0.27513 0.27603 0.27665 Eigenvalues --- 0.27740 0.28038 0.28235 0.28378 0.28605 Eigenvalues --- 0.29459 0.30266 0.30377 0.30420 0.30561 Eigenvalues --- 0.30581 0.30612 0.30646 0.30658 0.30746 Eigenvalues --- 0.30824 0.30854 0.30901 0.30982 0.31067 Eigenvalues --- 0.31075 0.31123 0.31162 0.31279 0.31366 Eigenvalues --- 0.31543 0.31633 0.31707 0.31770 0.31860 Eigenvalues --- 0.31925 0.31929 0.31935 0.31956 0.32308 Eigenvalues --- 0.32762 0.33431 0.34303 0.37068 0.37757 Eigenvalues --- 0.38311 0.38826 0.39623 0.40444 0.40716 Eigenvalues --- 0.40908 0.40968 0.41160 0.41295 0.41482 Eigenvalues --- 0.41605 0.41763 0.42461 0.43023 0.43040 Eigenvalues --- 0.43062 0.43163 0.43243 0.43372 0.43624 Eigenvalues --- 0.44319 0.44605 0.45541 0.47264 0.49764 Eigenvalues --- 0.51764 0.52263 0.52591 0.53005 0.53119 Eigenvalues --- 0.53426 0.53508 0.53713 0.53997 0.54015 Eigenvalues --- 0.54104 0.54149 0.54242 0.54376 0.55031 Eigenvalues --- 0.66014 0.78707 0.88283 0.90087 0.90393 Eigenvalues --- 0.93181 RFO step: Lambda=-3.03983774D-03 EMin= 2.75133852D-03 Quartic linear search produced a step of -0.21060. Iteration 1 RMS(Cart)= 0.12486685 RMS(Int)= 0.00181624 Iteration 2 RMS(Cart)= 0.00448123 RMS(Int)= 0.00009995 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00009992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009992 ITry= 1 IFail=0 DXMaxC= 6.43D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-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 0.00118 -0.00016 0.00242 0.00224 2.53641 R2 2.59599 0.00059 0.00036 -0.00029 0.00007 2.59606 R3 2.84175 0.00417 0.00180 0.00640 0.00820 2.84995 R4 2.88550 -0.00028 0.00045 -0.00228 -0.00181 2.88369 R5 2.07041 0.00093 0.00144 -0.00043 0.00101 2.07141 R6 2.70995 0.00073 0.00057 -0.00068 -0.00010 2.70985 R7 2.65138 0.00053 0.00118 -0.00350 -0.00232 2.64906 R8 2.91699 -0.00073 0.00064 -0.00455 -0.00391 2.91308 R9 2.07407 0.00066 0.00129 -0.00121 0.00009 2.07416 R10 2.68294 0.00002 -0.00002 -0.00007 -0.00009 2.68285 R11 2.83531 0.00087 -0.00034 0.00235 0.00199 2.83731 R12 2.06795 0.00084 0.00158 -0.00136 0.00022 2.06817 R13 2.69524 0.00025 -0.00005 0.00023 0.00018 2.69542 R14 2.04648 0.00067 0.00082 -0.00020 0.00062 2.04711 R15 2.73324 -0.00114 -0.00035 -0.00173 -0.00208 2.73116 R16 1.83400 -0.00010 0.00000 -0.00021 -0.00021 1.83379 R17 1.83598 -0.00043 -0.00012 -0.00045 -0.00057 1.83541 R18 2.54322 0.00292 0.00110 0.00066 0.00176 2.54498 R19 2.28781 -0.00113 0.00057 -0.00256 -0.00199 2.28581 R20 2.71880 0.00115 0.00004 0.00207 0.00211 2.72091 R21 2.06594 0.00050 0.00099 -0.00097 0.00002 2.06596 R22 2.05892 0.00130 0.00124 0.00067 0.00190 2.06082 R23 2.05875 0.00062 0.00082 -0.00003 0.00079 2.05954 R24 2.88356 0.00010 0.00018 -0.00183 -0.00167 2.88189 R25 2.07770 0.00070 0.00140 -0.00139 0.00001 2.07771 R26 2.69817 0.00056 0.00030 -0.00083 -0.00054 2.69762 R27 2.90117 0.00122 -0.00027 0.00526 0.00498 2.90615 R28 2.90326 -0.00183 -0.00036 -0.00170 -0.00204 2.90122 R29 2.07329 0.00055 0.00147 -0.00175 -0.00028 2.07301 R30 2.67322 -0.00085 0.00081 -0.00402 -0.00321 2.67001 R31 2.69035 -0.00243 -0.00209 0.00343 0.00134 2.69169 R32 2.93940 -0.00079 0.00030 -0.00417 -0.00386 2.93554 R33 2.07209 0.00065 0.00072 0.00087 0.00159 2.07368 R34 2.68453 0.00076 0.00120 -0.00402 -0.00283 2.68170 R35 2.93390 0.00113 -0.00051 0.00449 0.00397 2.93787 R36 2.06572 0.00132 0.00146 0.00022 0.00168 2.06741 R37 2.66533 0.00180 0.00003 0.00359 0.00363 2.66896 R38 2.05865 0.00117 0.00154 -0.00036 0.00118 2.05983 R39 2.72510 -0.00193 -0.00065 -0.00176 -0.00241 2.72269 R40 1.85043 -0.00079 -0.00138 0.00329 0.00191 1.85234 R41 1.83995 0.00008 0.00009 -0.00010 -0.00001 1.83993 R42 2.51700 -0.00059 0.00059 -0.00251 -0.00191 2.51509 R43 2.29141 -0.00031 0.00070 -0.00228 -0.00158 2.28983 R44 1.85911 -0.00027 -0.00021 -0.00042 -0.00062 1.85849 R45 2.89523 -0.00054 0.00065 -0.00220 -0.00156 2.89367 R46 2.07400 0.00077 0.00135 -0.00090 0.00045 2.07446 R47 2.69763 0.00041 0.00030 0.00083 0.00117 2.69880 R48 2.86976 0.00196 0.00095 0.00355 0.00450 2.87426 R49 2.93035 -0.00027 -0.00088 -0.00164 -0.00252 2.92784 R50 2.07061 0.00052 0.00144 -0.00187 -0.00043 2.07018 R51 2.69150 0.00077 -0.00103 0.00206 0.00106 2.69256 R52 2.64545 0.00013 0.00110 -0.00439 -0.00329 2.64216 R53 2.91925 -0.00046 0.00054 -0.00459 -0.00406 2.91519 R54 2.07481 0.00082 0.00127 -0.00057 0.00070 2.07551 R55 2.67635 0.00065 -0.00003 0.00119 0.00116 2.67750 R56 2.97119 -0.00091 -0.00063 0.00405 0.00338 2.97457 R57 2.06237 0.00125 0.00150 -0.00030 0.00120 2.06357 R58 2.69106 0.00091 -0.00020 0.00236 0.00216 2.69321 R59 2.05224 0.00120 0.00112 0.00062 0.00174 2.05399 R60 2.70521 0.00018 -0.00001 0.00038 0.00037 2.70558 R61 1.84650 0.00026 0.00008 0.00001 0.00008 1.84659 R62 1.84614 -0.00016 -0.00093 0.00226 0.00133 1.84747 R63 2.52374 -0.00036 0.00034 -0.00187 -0.00153 2.52221 R64 2.29542 0.00094 0.00074 -0.00079 -0.00005 2.29537 R65 2.72963 0.00022 -0.00037 0.00150 0.00113 2.73076 R66 2.05474 0.00128 0.00128 0.00052 0.00180 2.05654 R67 2.06117 0.00101 0.00105 0.00030 0.00135 2.06253 R68 2.06086 0.00111 0.00106 0.00050 0.00156 2.06243 R69 2.93766 0.00095 -0.00052 0.00284 0.00232 2.93998 R70 2.06389 0.00078 0.00147 -0.00124 0.00023 2.06411 R71 2.67860 -0.00006 0.00066 -0.00248 -0.00181 2.67678 R72 2.90192 0.00130 0.00041 0.00253 0.00294 2.90486 R73 2.92661 0.00057 -0.00027 0.00211 0.00185 2.92845 R74 2.06088 0.00101 0.00149 -0.00054 0.00095 2.06183 R75 2.73995 -0.00066 -0.00077 -0.00066 -0.00143 2.73851 R76 2.60089 0.00016 0.00053 -0.00160 -0.00107 2.59982 R77 2.91367 -0.00082 0.00074 -0.00410 -0.00336 2.91031 R78 2.07700 0.00003 0.00071 -0.00133 -0.00062 2.07638 R79 2.69171 0.00035 -0.00023 0.00119 0.00097 2.69268 R80 2.89610 0.00067 0.00057 0.00075 0.00131 2.89741 R81 2.06773 0.00108 0.00152 -0.00059 0.00093 2.06866 R82 2.67253 -0.00004 0.00029 -0.00101 -0.00073 2.67180 R83 2.07272 0.00073 0.00106 -0.00039 0.00068 2.07340 R84 1.84095 0.00082 -0.00021 0.00196 0.00176 1.84270 R85 1.83467 -0.00044 -0.00020 -0.00026 -0.00047 1.83420 R86 1.84833 0.00005 -0.00007 0.00029 0.00022 1.84855 R87 2.53996 0.00006 0.00013 -0.00059 -0.00046 2.53950 R88 2.29665 -0.00124 0.00076 -0.00307 -0.00231 2.29434 R89 2.72453 0.00017 -0.00010 0.00078 0.00068 2.72521 R90 2.05578 0.00124 0.00121 0.00057 0.00178 2.05756 R91 2.06287 0.00103 0.00101 0.00044 0.00144 2.06431 R92 2.06102 0.00113 0.00105 0.00063 0.00167 2.06269 A1 2.15981 -0.00204 -0.00051 -0.00432 -0.00489 2.15492 A2 2.11125 -0.00074 -0.00044 -0.00061 -0.00103 2.11022 A3 2.01158 0.00276 0.00092 0.00485 0.00579 2.01738 A4 1.94051 0.00005 -0.00151 0.00141 -0.00010 1.94041 A5 1.93968 -0.00027 0.00260 -0.00461 -0.00200 1.93768 A6 1.89480 -0.00028 -0.00267 0.00821 0.00556 1.90037 A7 1.89493 -0.00034 -0.00083 0.00048 -0.00037 1.89456 A8 1.93675 -0.00026 -0.00043 -0.00214 -0.00255 1.93421 A9 1.85563 0.00114 0.00304 -0.00368 -0.00064 1.85498 A10 1.91286 0.00012 0.00363 -0.01077 -0.00716 1.90570 A11 1.89471 -0.00004 -0.00185 0.00512 0.00325 1.89797 A12 1.93244 -0.00004 -0.00042 0.00060 0.00020 1.93264 A13 1.88964 -0.00008 -0.00121 0.00034 -0.00087 1.88877 A14 1.88368 -0.00020 -0.00017 0.00030 0.00013 1.88381 A15 1.94989 0.00025 0.00012 0.00397 0.00409 1.95398 A16 1.94070 0.00040 0.00214 -0.00441 -0.00231 1.93839 A17 1.85335 -0.00003 -0.00122 0.00222 0.00101 1.85436 A18 1.95564 -0.00068 0.00034 -0.00432 -0.00397 1.95168 A19 1.91840 -0.00013 -0.00036 0.00264 0.00228 1.92067 A20 1.95324 0.00035 -0.00051 0.00325 0.00277 1.95601 A21 1.83670 0.00005 -0.00062 0.00107 0.00044 1.83714 A22 2.14222 0.00054 0.00081 -0.00100 -0.00026 2.14196 A23 2.07022 -0.00055 0.00044 -0.00352 -0.00305 2.06717 A24 2.07075 0.00002 -0.00125 0.00451 0.00329 2.07404 A25 1.98889 0.00169 0.00136 0.00678 0.00810 1.99699 A26 2.03414 -0.00035 0.00111 -0.00605 -0.00494 2.02920 A27 1.86633 0.00009 0.00023 -0.00078 -0.00056 1.86577 A28 1.88744 -0.00045 -0.00061 -0.00132 -0.00193 1.88551 A29 2.07563 0.00866 0.00397 0.01935 0.02230 2.09793 A30 2.10315 -0.00162 -0.00040 -0.00195 -0.00337 2.09977 A31 2.10341 -0.00696 -0.00338 -0.01413 -0.01852 2.08489 A32 2.13153 0.00954 0.00453 0.02016 0.02469 2.15622 A33 1.94315 0.00013 -0.00035 0.00155 0.00119 1.94434 A34 1.83637 -0.00139 -0.00074 -0.00731 -0.00806 1.82831 A35 1.94018 0.00042 -0.00022 0.00439 0.00416 1.94434 A36 1.91005 0.00004 -0.00013 -0.00083 -0.00098 1.90907 A37 1.91430 0.00056 0.00110 0.00166 0.00275 1.91705 A38 1.91835 0.00017 0.00026 0.00016 0.00043 1.91878 A39 1.89416 -0.00049 -0.00032 -0.00375 -0.00408 1.89007 A40 1.94405 0.00003 0.00175 -0.00506 -0.00332 1.94073 A41 1.95384 0.00053 0.00138 0.00076 0.00215 1.95598 A42 1.91760 -0.00019 -0.00077 0.00042 -0.00036 1.91724 A43 1.88602 -0.00008 -0.00091 0.00135 0.00045 1.88648 A44 1.86728 0.00021 -0.00127 0.00657 0.00532 1.87260 A45 1.90407 -0.00017 -0.00083 0.00325 0.00241 1.90648 A46 1.95719 0.00161 -0.00097 0.00405 0.00302 1.96021 A47 2.00539 -0.00529 -0.00041 -0.01059 -0.01102 1.99437 A48 1.90288 0.00033 0.00135 0.00440 0.00574 1.90862 A49 1.79859 0.00288 0.00128 0.00822 0.00954 1.80813 A50 1.88742 0.00090 -0.00013 -0.00835 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-0.00158 0.00091 -0.02824 -0.02730 -2.71919 D142 1.51893 -0.00117 -0.00004 -0.02324 -0.02327 1.49566 D143 -0.60500 -0.00131 0.00097 -0.03124 -0.03026 -0.63526 D144 -0.37584 -0.00059 0.00229 -0.00715 -0.00486 -0.38070 D145 -2.51034 -0.00028 0.00297 -0.00064 0.00233 -2.50801 D146 1.68884 -0.00047 0.00378 -0.00110 0.00272 1.69156 D147 -2.61647 -0.00043 0.00740 -0.03963 -0.03225 -2.64871 D148 -0.50397 -0.00122 0.00695 -0.04700 -0.04003 -0.54399 D149 1.52197 -0.00111 0.00592 -0.04520 -0.03929 1.48268 D150 0.69470 0.00003 -0.00534 0.03160 0.02621 0.72090 D151 2.77887 -0.00007 -0.00620 0.02448 0.01824 2.79711 D152 -1.48971 0.00011 -0.00835 0.02928 0.02090 -1.46880 D153 2.77066 -0.00023 -0.00508 0.02723 0.02213 2.79279 D154 -1.42835 -0.00032 -0.00594 0.02012 0.01416 -1.41418 D155 0.58626 -0.00015 -0.00809 0.02492 0.01683 0.60309 D156 -1.44090 0.00020 -0.00474 0.03280 0.02803 -1.41286 D157 0.64328 0.00010 -0.00560 0.02568 0.02007 0.66335 D158 2.65789 0.00027 -0.00775 0.03048 0.02273 2.68062 D159 0.94630 -0.00050 0.01110 -0.04268 -0.03155 0.91475 D160 3.10880 -0.00026 0.01209 -0.04812 -0.03606 3.07275 D161 -1.14446 -0.00033 0.01267 -0.04728 -0.03462 -1.17908 D162 -1.94913 0.00041 0.00624 -0.03469 -0.02847 -1.97760 D163 0.09102 -0.00027 0.00470 -0.03565 -0.03098 0.06004 D164 2.20971 0.00057 0.00604 -0.03466 -0.02864 2.18107 D165 2.28973 0.00045 0.00734 -0.02823 -0.02090 2.26883 D166 -1.95331 -0.00024 0.00580 -0.02919 -0.02340 -1.97672 D167 0.16538 0.00061 0.00714 -0.02819 -0.02107 0.14431 D168 0.24230 0.00114 0.00869 -0.03513 -0.02645 0.21584 D169 2.28244 0.00045 0.00715 -0.03609 -0.02896 2.25348 D170 -1.88205 0.00129 0.00850 -0.03510 -0.02662 -1.90868 D171 1.69327 -0.00031 -0.01937 0.05021 0.03079 1.72406 D172 -0.52422 -0.00004 -0.02141 0.05219 0.03084 -0.49338 D173 -2.59491 0.00031 -0.02088 0.05071 0.02981 -2.56510 D174 2.67393 -0.00074 -0.02810 0.03634 0.00824 2.68217 D175 -1.55143 -0.00069 -0.02674 0.04327 0.01657 -1.53487 D176 0.58503 -0.00080 -0.03010 0.04876 0.01863 0.60366 D177 3.08330 0.00094 0.00323 0.03190 0.03511 3.11841 D178 0.04189 -0.00099 -0.00454 -0.03066 -0.03519 0.00670 D179 -3.13759 -0.00002 -0.00048 0.00051 0.00004 -3.13755 D180 -1.04757 0.00003 -0.00066 0.00149 0.00083 -1.04674 D181 1.06110 -0.00005 -0.00053 0.00027 -0.00026 1.06084 D182 -2.64000 0.00034 -0.00460 0.03218 0.02756 -2.61244 D183 1.54603 -0.00028 -0.00268 0.01353 0.01086 1.55688 D184 -0.55500 -0.00029 -0.00220 0.01493 0.01273 -0.54228 D185 1.60389 0.00103 -0.00287 0.03908 0.03621 1.64010 D186 -0.49327 0.00042 -0.00094 0.02042 0.01951 -0.47376 D187 -2.59429 0.00041 -0.00046 0.02183 0.02138 -2.57291 D188 -0.57351 0.00011 -0.00448 0.02776 0.02328 -0.55023 D189 -2.67066 -0.00050 -0.00255 0.00910 0.00657 -2.66409 D190 1.51149 -0.00051 -0.00207 0.01051 0.00844 1.51994 D191 -0.63478 0.00017 0.00236 -0.01293 -0.01058 -0.64536 D192 -2.69376 0.00055 0.00351 -0.00589 -0.00238 -2.69613 D193 1.55655 0.00057 0.00513 -0.00852 -0.00334 1.55320 D194 -1.85173 0.00054 -0.00773 0.05191 0.04416 -1.80757 D195 1.28660 0.00086 -0.00609 0.07162 0.06553 1.35213 D196 0.21484 0.00030 -0.00746 0.04354 0.03607 0.25091 D197 -2.93002 0.00062 -0.00581 0.06325 0.05744 -2.87258 D198 2.22675 -0.00004 -0.00956 0.04231 0.03275 2.25951 D199 -0.91810 0.00027 -0.00791 0.06202 0.05412 -0.86398 D200 1.61221 0.00019 -0.00117 0.01437 0.01319 1.62540 D201 -0.48728 -0.00004 -0.00074 0.01200 0.01126 -0.47602 D202 -2.56442 -0.00015 -0.00069 0.01201 0.01132 -2.55310 D203 -0.46600 0.00002 -0.00253 0.01879 0.01628 -0.44972 D204 -2.56549 -0.00022 -0.00210 0.01643 0.01435 -2.55114 D205 1.64056 -0.00033 -0.00204 0.01643 0.01440 1.65497 D206 -2.56510 0.00062 -0.00229 0.01981 0.01752 -2.54758 D207 1.61860 0.00038 -0.00185 0.01744 0.01559 1.63419 D208 -0.45854 0.00027 -0.00180 0.01745 0.01565 -0.44289 D209 1.15879 -0.00005 -0.00064 -0.00833 -0.00898 1.14981 D210 -0.94469 -0.00012 -0.00142 -0.00619 -0.00760 -0.95229 D211 -2.98792 0.00019 -0.00026 -0.00642 -0.00670 -2.99462 D212 0.60280 0.00013 0.01901 -0.04535 -0.02635 0.57644 D213 2.73742 0.00035 0.01841 -0.04307 -0.02465 2.71276 D214 -1.49646 -0.00006 0.01839 -0.04858 -0.03018 -1.52664 D215 -0.60036 -0.00025 0.00383 -0.01433 -0.01049 -0.61085 D216 1.42594 -0.00045 0.00618 -0.02401 -0.01783 1.40810 D217 -2.85134 -0.00049 0.00682 -0.02518 -0.01835 -2.86969 D218 1.49734 -0.00002 0.00291 -0.01127 -0.00836 1.48898 D219 -2.75956 -0.00022 0.00527 -0.02095 -0.01570 -2.77525 D220 -0.75365 -0.00026 0.00590 -0.02212 -0.01621 -0.76986 D221 -2.68233 -0.00005 0.00386 -0.01546 -0.01159 -2.69392 D222 -0.65604 -0.00025 0.00621 -0.02514 -0.01894 -0.67497 D223 1.34987 -0.00029 0.00685 -0.02631 -0.01945 1.33042 D224 -3.02219 0.00059 -0.00587 0.02619 0.02034 -3.00185 D225 -0.89639 0.00001 -0.00551 0.02686 0.02134 -0.87505 D226 1.19679 0.00023 -0.00490 0.02397 0.01907 1.21587 D227 -0.95875 -0.00104 -0.00565 -0.01126 -0.01695 -0.97570 D228 1.10126 -0.00015 -0.00233 -0.00751 -0.00983 1.09142 D229 -3.08650 -0.00023 -0.00271 -0.01082 -0.01354 -3.10004 D230 -2.98349 -0.00073 -0.00727 -0.00304 -0.01032 -2.99381 D231 -0.92348 0.00016 -0.00395 0.00072 -0.00321 -0.92669 D232 1.17194 0.00009 -0.00432 -0.00260 -0.00692 1.16503 D233 1.26603 -0.00145 -0.00833 -0.00653 -0.01487 1.25116 D234 -2.95714 -0.00056 -0.00501 -0.00278 -0.00776 -2.96490 D235 -0.86171 -0.00064 -0.00538 -0.00609 -0.01147 -0.87318 D236 1.17769 -0.00037 0.00766 -0.04217 -0.03452 1.14317 D237 -1.03104 -0.00083 0.00956 -0.05011 -0.04052 -1.07156 D238 -3.08230 -0.00104 0.00804 -0.04782 -0.03979 -3.12209 D239 -3.13180 -0.00005 0.00193 -0.00031 0.00161 -3.13019 D240 0.01299 -0.00037 0.00032 -0.01962 -0.01928 -0.00630 D241 3.11581 0.00004 -0.00090 0.00371 0.00281 3.11862 D242 -1.07915 0.00008 -0.00109 0.00470 0.00361 -1.07554 D243 1.02689 -0.00001 -0.00084 0.00304 0.00220 1.02909 Item Value Threshold Converged? Maximum Force 0.009544 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.643247 0.001800 NO RMS Displacement 0.125559 0.001200 NO Predicted change in Energy=-2.016640D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:13:55 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 7.683991 0.133061 -0.456019 2 6 0 5.461055 0.729893 0.068158 3 6 0 5.546130 1.884139 -0.926381 4 6 0 6.964897 2.485535 -0.884456 5 6 0 8.000544 1.413011 -0.707122 6 1 0 4.834187 2.663061 -0.624492 7 1 0 7.110775 2.993079 -1.843043 8 1 0 9.047736 1.681171 -0.777696 9 1 0 5.666633 1.071119 1.089352 10 8 0 6.396254 -0.305220 -0.263922 11 8 0 4.187264 0.150798 -0.016783 12 8 0 5.303894 1.427217 -2.248537 13 1 0 4.421127 1.024236 -2.250459 14 8 0 7.078199 3.508519 0.103045 15 1 0 7.212199 3.081005 0.964800 16 6 0 8.757201 -0.917197 -0.315903 17 8 0 8.545281 -2.167200 -0.770108 18 8 0 9.799471 -0.654668 0.238969 19 6 0 7.482353 -2.514588 -1.677112 20 1 0 7.332502 -1.738268 -2.432157 21 1 0 7.819741 -3.431086 -2.162376 22 1 0 6.549189 -2.697779 -1.144717 23 6 0 2.656306 -0.134459 1.818197 24 6 0 1.272428 -0.774517 -0.090279 25 6 0 1.851418 -2.169838 0.183341 26 6 0 3.384299 -2.105111 0.426649 27 6 0 3.822040 -0.750808 1.052103 28 1 0 2.348127 -0.839552 2.603510 29 1 0 1.701828 -2.788706 -0.710412 30 1 0 3.582590 -2.898619 1.153230 31 1 0 4.674504 -0.888627 1.717266 32 1 0 1.684675 -0.390425 -1.031507 33 8 0 1.555115 0.137258 0.951383 34 8 0 -0.134901 -0.757279 -0.309330 35 8 0 1.249329 -2.760605 1.324532 36 1 0 0.392620 -3.121541 1.013727 37 8 0 4.114788 -2.391997 -0.747585 38 1 0 4.466422 -1.543142 -1.069756 39 6 0 3.044982 1.191692 2.492955 40 8 0 2.126409 2.154794 2.487354 41 8 0 4.132696 1.334252 3.007577 42 6 0 -2.006338 0.403912 0.610973 43 6 0 -3.667116 -0.971672 -0.443071 44 6 0 -3.315404 -1.936642 0.716928 45 6 0 -1.797578 -2.089277 0.946449 46 6 0 -1.006040 -0.733026 0.838013 47 1 0 -2.673916 0.450941 1.481141 48 1 0 -3.707539 -2.928676 0.455403 49 1 0 -1.701811 -2.475649 1.963304 50 1 0 -0.423350 -0.548571 1.736819 51 1 0 -3.640343 -1.481954 -1.412089 52 8 0 -2.750688 0.111669 -0.572298 53 8 0 -4.959660 -0.513717 -0.170156 54 8 0 -3.854266 -1.478239 1.944538 55 1 0 -4.807480 -1.312515 1.807497 56 8 0 -1.242774 -3.066791 0.070197 57 1 0 -0.851315 -2.553686 -0.664150 58 6 0 -1.338982 1.766357 0.502358 59 8 0 -1.816471 2.509191 -0.498446 60 8 0 -0.481227 2.137027 1.278410 61 6 0 -1.240613 3.827721 -0.632817 62 1 0 -1.749385 4.275730 -1.484156 63 1 0 -1.411086 4.407639 0.275962 64 1 0 -0.167770 3.751659 -0.818164 65 6 0 -7.289208 -0.313514 -0.775991 66 6 0 -6.955160 1.681731 0.547414 67 6 0 -5.857393 2.250045 -0.387146 68 6 0 -5.636588 1.353966 -1.620068 69 6 0 -5.818703 -0.121859 -1.246420 70 1 0 -7.889001 -0.552614 -1.656990 71 1 0 -4.916076 2.322638 0.174957 72 1 0 -6.429246 1.599661 -2.333977 73 1 0 -5.620233 -0.763781 -2.113819 74 1 0 -6.513947 1.055880 1.324641 75 8 0 -7.861151 0.863185 -0.233116 76 8 0 -7.683794 2.674387 1.160973 77 1 0 -7.731550 3.416217 0.529895 78 8 0 -6.273881 3.547611 -0.803330 79 1 0 -5.649944 3.844703 -1.484897 80 8 0 -4.424150 1.660442 -2.279650 81 1 0 -3.684653 1.437392 -1.679414 82 6 0 -7.415422 -1.482491 0.214213 83 8 0 -7.942260 -2.560621 -0.390768 84 8 0 -7.107069 -1.451416 1.388104 85 1 0 1.323534 1.892422 1.983605 86 6 0 -8.122566 -3.720225 0.447395 87 1 0 -8.574266 -4.475693 -0.193504 88 1 0 -7.160314 -4.065122 0.832658 89 1 0 -8.778048 -3.480101 1.286512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335033 0.0225479 0.0208833 Leave Link 202 at Thu Mar 27 06:13:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7750.2071082541 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:13:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:13:58 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:13:58 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.012567 -0.003736 0.007213 Rot= 0.999998 -0.001828 0.000581 0.000402 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= -2856.86456719312 Leave Link 401 at Thu Mar 27 06:14:04 2014, MaxMem= 1048576000 cpu: 43.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.91451369588 DIIS: error= 2.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91451369588 IErMin= 1 ErrMin= 2.71D-03 ErrMax= 2.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-02 BMatP= 2.95D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.343 Goal= None Shift= 0.000 GapD= 1.343 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.40D-04 MaxDP=1.71D-02 OVMax= 2.72D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.40D-04 CP: 9.99D-01 E= -2856.96801281777 Delta-E= -0.053499121890 Rises=F Damp=F DIIS: error= 3.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96801281777 IErMin= 2 ErrMin= 3.95D-04 ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-04 BMatP= 2.95D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03 Coeff-Com: -0.516D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.514D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.89D-05 MaxDP=6.20D-03 DE=-5.35D-02 OVMax= 7.22D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.51D-05 CP: 9.99D-01 1.07D+00 E= -2856.96794074187 Delta-E= 0.000072075896 Rises=F Damp=F DIIS: error= 6.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96801281777 IErMin= 2 ErrMin= 3.95D-04 ErrMax= 6.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 6.33D-04 IDIUse=3 WtCom= 2.84D-01 WtEn= 7.16D-01 Coeff-Com: -0.472D-01 0.643D+00 0.405D+00 Coeff-En: 0.000D+00 0.528D+00 0.472D+00 Coeff: -0.134D-01 0.561D+00 0.453D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=5.75D-03 DE= 7.21D-05 OVMax= 7.38D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.18D-05 CP: 9.99D-01 1.08D+00 3.68D-01 E= -2856.96871319528 Delta-E= -0.000772453410 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96871319528 IErMin= 4 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 6.33D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: -0.182D-01 0.206D+00 0.293D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.136D+00 0.864D+00 Coeff: -0.182D-01 0.206D+00 0.292D+00 0.521D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.44D-03 DE=-7.72D-04 OVMax= 3.11D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.29D-06 CP: 9.99D-01 1.08D+00 5.01D-01 6.19D-01 E= -2856.96882771027 Delta-E= -0.000114514987 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96882771027 IErMin= 5 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.589D-02 0.533D-01 0.143D+00 0.353D+00 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.243D-01 0.976D+00 Coeff: -0.588D-02 0.533D-01 0.143D+00 0.352D+00 0.457D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=5.34D-04 DE=-1.15D-04 OVMax= 8.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96890806012 Delta-E= -0.000080349848 Rises=F Damp=F DIIS: error= 7.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96890806012 IErMin= 1 ErrMin= 7.68D-05 ErrMax= 7.68D-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= 0.207 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=5.34D-04 DE=-8.03D-05 OVMax= 4.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.96891381535 Delta-E= -0.000005755230 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96891381535 IErMin= 2 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 7.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D+00 0.758D+00 Coeff: 0.242D+00 0.758D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=4.13D-04 DE=-5.76D-06 OVMax= 6.06D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 1.00D+00 9.99D-01 E= -2856.96891247585 Delta-E= 0.000001339495 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96891381535 IErMin= 2 ErrMin= 3.91D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-06 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02 0.579D+00 0.420D+00 Coeff: 0.129D-02 0.579D+00 0.420D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.93D-04 DE= 1.34D-06 OVMax= 4.16D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.38D-07 CP: 1.00D+00 1.01D+00 4.26D-01 E= -2856.96891526846 Delta-E= -0.000002792605 Rises=F Damp=F DIIS: error= 6.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96891526846 IErMin= 4 ErrMin= 6.68D-06 ErrMax= 6.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02 0.347D+00 0.265D+00 0.393D+00 Coeff: -0.500D-02 0.347D+00 0.265D+00 0.393D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=4.02D-05 DE=-2.79D-06 OVMax= 4.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.01D+00 4.33D-01 4.93D-01 E= -2856.96891532785 Delta-E= -0.000000059392 Rises=F Damp=F DIIS: error= 7.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96891532785 IErMin= 5 ErrMin= 7.45D-07 ErrMax= 7.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 7.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02 0.140D+00 0.109D+00 0.200D+00 0.554D+00 Coeff: -0.261D-02 0.140D+00 0.109D+00 0.200D+00 0.554D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=5.79D-06 DE=-5.94D-08 OVMax= 7.30D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.24D-08 CP: 1.00D+00 1.01D+00 4.35D-01 5.00D-01 7.72D-01 E= -2856.96891532905 Delta-E= -0.000000001201 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96891532905 IErMin= 6 ErrMin= 2.50D-07 ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-03 0.342D-01 0.274D-01 0.601D-01 0.279D+00 0.600D+00 Coeff: -0.807D-03 0.342D-01 0.274D-01 0.601D-01 0.279D+00 0.600D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=1.63D-06 DE=-1.20D-09 OVMax= 4.49D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.01D+00 4.35D-01 5.06D-01 8.20D-01 CP: 8.12D-01 E= -2856.96891532933 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96891532933 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 1.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-04-0.164D-02-0.853D-03 0.394D-02 0.751D-01 0.343D+00 Coeff-Com: 0.580D+00 Coeff: -0.662D-04-0.164D-02-0.853D-03 0.394D-02 0.751D-01 0.343D+00 Coeff: 0.580D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.33D-09 MaxDP=1.01D-06 DE=-2.84D-10 OVMax= 2.00D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.75D-09 CP: 1.00D+00 1.01D+00 4.35D-01 5.08D-01 8.30D-01 CP: 8.59D-01 6.77D-01 E= -2856.96891532919 Delta-E= 0.000000000142 Rises=F Damp=F DIIS: error= 5.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96891532933 IErMin= 8 ErrMin= 5.29D-08 ErrMax= 5.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-12 BMatP= 3.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-04-0.480D-02-0.355D-02-0.445D-02 0.127D-01 0.140D+00 Coeff-Com: 0.360D+00 0.501D+00 Coeff: 0.511D-04-0.480D-02-0.355D-02-0.445D-02 0.127D-01 0.140D+00 Coeff: 0.360D+00 0.501D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.20D-09 MaxDP=3.67D-07 DE= 1.42D-10 OVMax= 8.91D-07 SCF Done: E(RB3LYP) = -2856.96891533 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832550286761D+03 PE=-2.219066822756D+04 EE= 8.750941917217D+03 Leave Link 502 at Thu Mar 27 06:17:22 2014, MaxMem= 1048576000 cpu: 1580.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:17:23 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:17:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:18:17 2014, MaxMem= 1048576000 cpu: 433.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.91613589D+00-1.04964289D+00-2.19591939D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043329 0.000571317 -0.001685110 2 6 -0.001326676 -0.001598601 -0.001828919 3 6 0.000578670 0.000275280 0.000212913 4 6 0.000197288 -0.000832423 -0.000130134 5 6 -0.000239227 -0.000024476 -0.000044167 6 1 -0.000421469 0.000290701 0.000140194 7 1 0.000482528 0.000522211 -0.000502069 8 1 0.000484538 0.000070350 -0.000505345 9 1 0.000302080 0.000448088 0.000851421 10 8 0.002495163 -0.001219867 -0.000075584 11 8 -0.000482598 0.000407234 0.000453496 12 8 -0.000005956 -0.000186592 0.000501676 13 1 -0.000082153 0.000088903 -0.000147726 14 8 -0.000843545 0.000141217 0.000772000 15 1 0.000428872 0.000131418 -0.000265759 16 6 -0.002349227 -0.001883872 0.004496061 17 8 -0.000858985 0.000089406 -0.000374615 18 8 0.001902884 0.001143998 -0.001663214 19 6 0.000698180 0.000901683 -0.000189001 20 1 0.000030671 0.000983836 -0.000352413 21 1 0.000017970 -0.000346221 -0.000593816 22 1 -0.000366304 -0.000140782 0.001385437 23 6 -0.000364203 -0.000618595 0.000985741 24 6 0.000871361 0.000637795 0.001374300 25 6 0.001415881 0.000488065 -0.000359317 26 6 -0.000034073 0.000390993 0.001365343 27 6 -0.000296542 0.000183839 -0.001588673 28 1 -0.000058748 -0.000467212 0.000427258 29 1 -0.000276047 0.000050157 -0.000652889 30 1 0.000482952 -0.000465705 0.000766676 31 1 0.000523241 -0.000194280 0.000541036 32 1 0.000027984 0.000141715 -0.000505121 33 8 0.001915234 0.000278326 -0.000729927 34 8 -0.001859607 -0.002094174 0.000681111 35 8 -0.001217519 0.000693680 -0.001052863 36 1 0.000522765 -0.002053258 0.001549099 37 8 -0.000788425 0.000835597 -0.000786176 38 1 0.000311767 -0.000012796 -0.000049390 39 6 0.000408299 0.000904102 -0.002795431 40 8 -0.000673690 -0.000627239 0.000159639 41 8 0.000595322 -0.000797059 0.001193679 42 6 -0.001460872 -0.000059499 0.000789748 43 6 0.000908260 -0.000005569 0.000593584 44 6 0.000990689 0.001134925 -0.000601943 45 6 -0.001083265 0.001298927 0.000317557 46 6 -0.000239874 0.000541159 -0.000429773 47 1 -0.000329357 0.000116524 0.000524144 48 1 -0.000562090 -0.000452940 0.000037191 49 1 0.000646918 -0.000526183 0.000673901 50 1 -0.000661541 -0.000184852 0.000387163 51 1 0.000317341 -0.000573008 -0.000578812 52 8 -0.000889313 0.000646829 0.000350691 53 8 0.000215207 -0.000112926 0.001013495 54 8 -0.000631428 -0.000165086 -0.000117008 55 1 0.000511739 -0.000335653 -0.000275137 56 8 0.001246026 0.001356613 -0.000750503 57 1 -0.000677834 -0.000316207 -0.000733628 58 6 0.003208482 -0.002335407 -0.002675218 59 8 -0.000969398 0.000652441 0.000495688 60 8 -0.001569089 0.001945071 0.001075752 61 6 -0.000164113 -0.000364368 0.000204936 62 1 -0.000374497 0.000180538 -0.000458568 63 1 -0.000077743 0.000331998 0.000355223 64 1 0.000475980 -0.000171659 -0.000062862 65 6 0.000077128 0.000363020 0.000048013 66 6 -0.000804173 -0.000175645 -0.001134890 67 6 0.000140357 0.000283973 -0.000911024 68 6 -0.000116175 -0.000277756 0.001007532 69 6 -0.000548307 0.000278331 -0.000291873 70 1 -0.000820850 -0.000150161 -0.000409205 71 1 0.000289222 -0.000102004 0.000744184 72 1 -0.000854545 -0.000024345 -0.000253758 73 1 0.000140470 -0.000080924 -0.000577288 74 1 0.000289632 -0.000377891 0.000840577 75 8 0.000880274 0.000250750 0.000042653 76 8 0.000411297 0.000476703 -0.000199919 77 1 -0.000480134 -0.000337570 0.000042552 78 8 0.000295245 0.000503222 0.000659482 79 1 -0.000109746 -0.000469552 -0.000269164 80 8 0.000201109 0.000205568 -0.000061634 81 1 0.000263767 -0.000390936 -0.000549408 82 6 -0.001397259 0.001130760 0.001119448 83 8 0.000667265 -0.001103834 -0.000582923 84 8 0.000401525 0.000154530 -0.000186445 85 1 -0.000066104 -0.000082007 -0.000039297 86 6 0.000245677 0.000620661 -0.000274954 87 1 -0.000222763 -0.000335188 -0.000454092 88 1 0.000439662 -0.000178985 0.000192346 89 1 -0.000344786 0.000110853 0.000384043 ------------------------------------------------------------------- Cartesian Forces: Max 0.004496061 RMS 0.000851007 Leave Link 716 at Thu Mar 27 06:18:17 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007218919 RMS 0.000793952 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 = .79395D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.00D-03 DEPred=-2.02D-03 R= 4.98D-01 Trust test= 4.98D-01 RLast= 4.04D-01 DXMaxT set to 1.78D-01 ITU= 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00308 0.00312 0.00432 0.00505 Eigenvalues --- 0.00520 0.00527 0.00560 0.00670 0.00818 Eigenvalues --- 0.00849 0.00926 0.01016 0.01025 0.01067 Eigenvalues --- 0.01095 0.01202 0.01273 0.01300 0.01309 Eigenvalues --- 0.01356 0.01368 0.01392 0.01448 0.01471 Eigenvalues --- 0.01485 0.01489 0.01497 0.01508 0.01528 Eigenvalues --- 0.01556 0.01573 0.01583 0.01677 0.01784 Eigenvalues --- 0.01877 0.02158 0.02200 0.02225 0.02260 Eigenvalues --- 0.02311 0.02691 0.02831 0.02961 0.03114 Eigenvalues --- 0.03242 0.03335 0.03535 0.03627 0.04193 Eigenvalues --- 0.04305 0.04400 0.04414 0.04472 0.04540 Eigenvalues --- 0.04576 0.04716 0.04726 0.04825 0.04875 Eigenvalues --- 0.04983 0.05062 0.05066 0.05132 0.05138 Eigenvalues --- 0.05175 0.05285 0.05484 0.05538 0.05653 Eigenvalues --- 0.05717 0.05911 0.06031 0.06178 0.06288 Eigenvalues --- 0.06321 0.06414 0.06497 0.06607 0.06667 Eigenvalues --- 0.06724 0.06782 0.06812 0.06877 0.07132 Eigenvalues --- 0.07169 0.07280 0.07370 0.07552 0.07714 Eigenvalues --- 0.08069 0.08192 0.08462 0.09185 0.09378 Eigenvalues --- 0.09445 0.09651 0.10058 0.10258 0.10269 Eigenvalues --- 0.10387 0.10683 0.10718 0.10756 0.11023 Eigenvalues --- 0.11525 0.12096 0.12194 0.13425 0.13602 Eigenvalues --- 0.13786 0.15083 0.15628 0.15788 0.15920 Eigenvalues --- 0.15971 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16075 0.16149 0.16408 0.16551 0.16594 Eigenvalues --- 0.17193 0.17272 0.17593 0.17824 0.18129 Eigenvalues --- 0.18667 0.19229 0.19315 0.19439 0.19574 Eigenvalues --- 0.19727 0.20022 0.20263 0.20488 0.20805 Eigenvalues --- 0.21551 0.22992 0.23518 0.23698 0.24706 Eigenvalues --- 0.24945 0.24971 0.24992 0.24995 0.24998 Eigenvalues --- 0.24999 0.25000 0.25057 0.25341 0.25396 Eigenvalues --- 0.25817 0.26024 0.26119 0.26694 0.26903 Eigenvalues --- 0.27075 0.27355 0.27530 0.27620 0.27681 Eigenvalues --- 0.27728 0.28056 0.28218 0.28490 0.28606 Eigenvalues --- 0.29858 0.30268 0.30375 0.30436 0.30563 Eigenvalues --- 0.30579 0.30611 0.30651 0.30658 0.30767 Eigenvalues --- 0.30826 0.30866 0.30901 0.30981 0.31063 Eigenvalues --- 0.31067 0.31120 0.31156 0.31279 0.31363 Eigenvalues --- 0.31541 0.31645 0.31713 0.31770 0.31853 Eigenvalues --- 0.31925 0.31931 0.31934 0.31952 0.32033 Eigenvalues --- 0.32758 0.33434 0.33849 0.37369 0.37959 Eigenvalues --- 0.38596 0.38820 0.39591 0.40443 0.40711 Eigenvalues --- 0.40909 0.40970 0.41155 0.41242 0.41467 Eigenvalues --- 0.41726 0.41749 0.42570 0.43020 0.43032 Eigenvalues --- 0.43157 0.43225 0.43327 0.43517 0.43799 Eigenvalues --- 0.44264 0.44699 0.45537 0.47273 0.49883 Eigenvalues --- 0.51633 0.52284 0.52669 0.53005 0.53120 Eigenvalues --- 0.53424 0.53513 0.53731 0.53941 0.54104 Eigenvalues --- 0.54146 0.54158 0.54237 0.54658 0.55290 Eigenvalues --- 0.65818 0.80410 0.88281 0.90033 0.90408 Eigenvalues --- 0.93735 RFO step: Lambda=-1.71390447D-03 EMin= 2.66491395D-03 Quartic linear search produced a step of -0.29433. Iteration 1 RMS(Cart)= 0.09006322 RMS(Int)= 0.00093027 Iteration 2 RMS(Cart)= 0.00302682 RMS(Int)= 0.00005386 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00005385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005385 ITry= 1 IFail=0 DXMaxC= 4.17D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53641 0.00008 -0.00066 0.00121 0.00055 2.53696 R2 2.59606 -0.00037 -0.00002 0.00042 0.00040 2.59645 R3 2.84995 -0.00093 -0.00241 0.00473 0.00232 2.85227 R4 2.88369 0.00021 0.00053 0.00023 0.00076 2.88446 R5 2.07141 0.00099 -0.00030 0.00424 0.00395 2.07536 R6 2.70985 0.00092 0.00003 0.00302 0.00304 2.71290 R7 2.64906 0.00084 0.00068 0.00137 0.00205 2.65112 R8 2.91308 0.00033 0.00115 -0.00158 -0.00042 2.91266 R9 2.07416 0.00052 -0.00003 0.00247 0.00245 2.07661 R10 2.68285 -0.00028 0.00003 -0.00051 -0.00048 2.68236 R11 2.83731 -0.00001 -0.00059 0.00053 -0.00005 2.83726 R12 2.06817 0.00075 -0.00006 0.00350 0.00344 2.07160 R13 2.69542 0.00051 -0.00005 0.00075 0.00070 2.69612 R14 2.04711 0.00052 -0.00018 0.00231 0.00213 2.04923 R15 2.73116 -0.00024 0.00061 -0.00225 -0.00164 2.72952 R16 1.83379 0.00004 0.00006 -0.00013 -0.00006 1.83372 R17 1.83541 -0.00024 0.00017 -0.00089 -0.00072 1.83469 R18 2.54498 -0.00127 -0.00052 0.00172 0.00120 2.54618 R19 2.28581 0.00113 0.00059 0.00038 0.00097 2.28678 R20 2.72091 -0.00078 -0.00062 0.00075 0.00013 2.72104 R21 2.06596 0.00094 -0.00001 0.00288 0.00288 2.06884 R22 2.06082 0.00056 -0.00056 0.00386 0.00330 2.06412 R23 2.05954 0.00101 -0.00023 0.00365 0.00342 2.06296 R24 2.88189 -0.00037 0.00049 -0.00085 -0.00035 2.88155 R25 2.07771 0.00062 0.00000 0.00279 0.00279 2.08049 R26 2.69762 0.00049 0.00016 -0.00093 -0.00077 2.69686 R27 2.90615 -0.00110 -0.00147 -0.00071 -0.00218 2.90397 R28 2.90122 0.00147 0.00060 0.00066 0.00126 2.90248 R29 2.07301 0.00049 0.00008 0.00240 0.00248 2.07549 R30 2.67001 -0.00007 0.00095 -0.00306 -0.00212 2.66788 R31 2.69169 0.00399 -0.00039 0.00457 0.00418 2.69587 R32 2.93554 0.00055 0.00114 -0.00010 0.00103 2.93657 R33 2.07368 0.00054 -0.00047 0.00318 0.00271 2.07639 R34 2.68170 0.00126 0.00083 0.00113 0.00196 2.68366 R35 2.93787 -0.00129 -0.00117 0.00089 -0.00029 2.93758 R36 2.06741 0.00093 -0.00050 0.00481 0.00431 2.07172 R37 2.66896 0.00028 -0.00107 0.00316 0.00210 2.67106 R38 2.05983 0.00076 -0.00035 0.00402 0.00368 2.06350 R39 2.72269 0.00058 0.00071 -0.00234 -0.00164 2.72106 R40 1.85234 -0.00019 -0.00056 0.00018 -0.00038 1.85196 R41 1.83993 0.00012 0.00000 0.00008 0.00008 1.84002 R42 2.51509 0.00000 0.00056 0.00022 0.00079 2.51588 R43 2.28983 0.00095 0.00046 0.00064 0.00110 2.29093 R44 1.85849 0.00010 0.00018 -0.00036 -0.00018 1.85831 R45 2.89367 0.00197 0.00046 0.00270 0.00313 2.89680 R46 2.07446 0.00062 -0.00013 0.00304 0.00291 2.07737 R47 2.69880 0.00021 -0.00034 0.00187 0.00153 2.70033 R48 2.87426 0.00052 -0.00132 0.00512 0.00380 2.87806 R49 2.92784 -0.00072 0.00074 -0.00422 -0.00346 2.92437 R50 2.07018 0.00079 0.00013 0.00274 0.00286 2.07304 R51 2.69256 -0.00047 -0.00031 0.00018 -0.00012 2.69244 R52 2.64216 0.00074 0.00097 0.00077 0.00173 2.64389 R53 2.91519 -0.00033 0.00120 -0.00358 -0.00238 2.91281 R54 2.07551 0.00060 -0.00021 0.00312 0.00291 2.07843 R55 2.67750 -0.00046 -0.00034 0.00010 -0.00024 2.67726 R56 2.97457 -0.00154 -0.00099 -0.00253 -0.00354 2.97102 R57 2.06357 0.00087 -0.00035 0.00443 0.00408 2.06765 R58 2.69321 0.00042 -0.00064 0.00213 0.00149 2.69471 R59 2.05399 -0.00007 -0.00051 0.00236 0.00185 2.05584 R60 2.70558 0.00147 -0.00011 0.00286 0.00276 2.70833 R61 1.84659 -0.00052 -0.00002 -0.00052 -0.00055 1.84604 R62 1.84747 0.00011 -0.00039 0.00045 0.00006 1.84753 R63 2.52221 0.00035 0.00045 0.00037 0.00082 2.52303 R64 2.29537 0.00017 0.00002 0.00139 0.00140 2.29677 R65 2.73076 -0.00008 -0.00033 0.00009 -0.00025 2.73052 R66 2.05654 0.00061 -0.00053 0.00389 0.00336 2.05990 R67 2.06253 0.00048 -0.00040 0.00303 0.00263 2.06516 R68 2.06243 0.00049 -0.00046 0.00321 0.00275 2.06518 R69 2.93998 0.00021 -0.00068 0.00243 0.00175 2.94173 R70 2.06411 0.00081 -0.00007 0.00354 0.00347 2.06758 R71 2.67678 -0.00026 0.00053 -0.00074 -0.00021 2.67658 R72 2.90486 -0.00014 -0.00087 0.00184 0.00097 2.90583 R73 2.92845 0.00005 -0.00054 0.00150 0.00093 2.92938 R74 2.06183 0.00093 -0.00028 0.00418 0.00390 2.06573 R75 2.73851 -0.00038 0.00042 -0.00122 -0.00079 2.73773 R76 2.59982 0.00006 0.00032 0.00025 0.00057 2.60038 R77 2.91031 -0.00014 0.00099 -0.00305 -0.00208 2.90823 R78 2.07638 0.00062 0.00018 0.00171 0.00189 2.07827 R79 2.69268 -0.00014 -0.00028 0.00020 -0.00009 2.69259 R80 2.89741 -0.00046 -0.00039 -0.00006 -0.00043 2.89699 R81 2.06866 0.00078 -0.00027 0.00397 0.00370 2.07235 R82 2.67180 0.00064 0.00021 0.00041 0.00063 2.67242 R83 2.07340 0.00053 -0.00020 0.00270 0.00250 2.07590 R84 1.84270 -0.00026 -0.00052 0.00066 0.00014 1.84285 R85 1.83420 -0.00003 0.00014 -0.00057 -0.00043 1.83377 R86 1.84855 -0.00005 -0.00006 -0.00012 -0.00018 1.84836 R87 2.53950 0.00074 0.00014 0.00134 0.00148 2.54098 R88 2.29434 -0.00007 0.00068 -0.00080 -0.00012 2.29422 R89 2.72521 -0.00027 -0.00020 -0.00032 -0.00052 2.72470 R90 2.05756 0.00059 -0.00052 0.00377 0.00325 2.06081 R91 2.06431 0.00051 -0.00042 0.00314 0.00272 2.06703 R92 2.06269 0.00053 -0.00049 0.00337 0.00288 2.06557 A1 2.15492 0.00083 0.00144 -0.00085 0.00054 2.15546 A2 2.11022 0.00124 0.00030 0.00183 0.00213 2.11235 A3 2.01738 -0.00206 -0.00171 -0.00066 -0.00236 2.01501 A4 1.94041 0.00007 0.00003 -0.00329 -0.00326 1.93715 A5 1.93768 -0.00033 0.00059 0.00225 0.00280 1.94048 A6 1.90037 -0.00087 -0.00164 -0.00111 -0.00277 1.89760 A7 1.89456 -0.00046 0.00011 -0.00486 -0.00474 1.88982 A8 1.93421 0.00013 0.00075 -0.00208 -0.00134 1.93287 A9 1.85498 0.00153 0.00019 0.00967 0.00986 1.86484 A10 1.90570 0.00056 0.00211 0.00182 0.00393 1.90963 A11 1.89797 -0.00006 -0.00096 0.00037 -0.00058 1.89739 A12 1.93264 -0.00037 -0.00006 -0.00215 -0.00221 1.93043 A13 1.88877 -0.00007 0.00025 -0.00102 -0.00077 1.88800 A14 1.88381 -0.00014 -0.00004 -0.00073 -0.00077 1.88304 A15 1.95398 0.00010 -0.00120 0.00176 0.00055 1.95453 A16 1.93839 0.00012 0.00068 0.00074 0.00142 1.93980 A17 1.85436 0.00016 -0.00030 0.00148 0.00117 1.85553 A18 1.95168 -0.00037 0.00117 -0.00467 -0.00349 1.94818 A19 1.92067 -0.00006 -0.00067 0.00099 0.00033 1.92100 A20 1.95601 0.00014 -0.00081 0.00193 0.00111 1.95712 A21 1.83714 0.00001 -0.00013 -0.00047 -0.00059 1.83654 A22 2.14196 -0.00050 0.00008 -0.00079 -0.00073 2.14123 A23 2.06717 0.00029 0.00090 -0.00095 -0.00005 2.06711 A24 2.07404 0.00022 -0.00097 0.00169 0.00072 2.07476 A25 1.99699 -0.00006 -0.00239 0.00993 0.00750 2.00450 A26 2.02920 0.00084 0.00145 -0.00005 0.00140 2.03060 A27 1.86577 0.00022 0.00016 0.00119 0.00136 1.86713 A28 1.88551 0.00004 0.00057 -0.00128 -0.00071 1.88480 A29 2.09793 -0.00429 -0.00656 0.00923 0.00218 2.10012 A30 2.09977 0.00195 0.00099 0.00233 0.00284 2.10261 A31 2.08489 0.00242 0.00545 -0.00999 -0.00502 2.07987 A32 2.15622 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D142 1.49566 0.00030 0.00685 -0.00963 -0.00279 1.49287 D143 -0.63526 0.00068 0.00891 -0.01026 -0.00136 -0.63662 D144 -0.38070 0.00025 0.00143 -0.00933 -0.00788 -0.38858 D145 -2.50801 0.00059 -0.00069 0.00025 -0.00041 -2.50842 D146 1.69156 0.00050 -0.00080 -0.00045 -0.00124 1.69032 D147 -2.64871 0.00054 0.00949 -0.00350 0.00599 -2.64272 D148 -0.54399 0.00052 0.01178 -0.01041 0.00137 -0.54263 D149 1.48268 0.00053 0.01156 -0.01043 0.00114 1.48382 D150 0.72090 -0.00022 -0.00771 0.02624 0.01850 0.73941 D151 2.79711 0.00016 -0.00537 0.02805 0.02266 2.81977 D152 -1.46880 0.00078 -0.00615 0.03472 0.02855 -1.44026 D153 2.79279 -0.00032 -0.00651 0.02037 0.01385 2.80664 D154 -1.41418 0.00005 -0.00417 0.02218 0.01800 -1.39618 D155 0.60309 0.00067 -0.00495 0.02884 0.02389 0.62698 D156 -1.41286 -0.00044 -0.00825 0.02363 0.01537 -1.39749 D157 0.66335 -0.00006 -0.00591 0.02544 0.01953 0.68288 D158 2.68062 0.00056 -0.00669 0.03210 0.02542 2.70603 D159 0.91475 0.00002 0.00929 -0.01381 -0.00452 0.91023 D160 3.07275 -0.00005 0.01061 -0.01476 -0.00414 3.06860 D161 -1.17908 0.00027 0.01019 -0.01195 -0.00176 -1.18084 D162 -1.97760 -0.00039 0.00838 -0.03908 -0.03070 -2.00830 D163 0.06004 0.00026 0.00912 -0.03997 -0.03089 0.02914 D164 2.18107 0.00036 0.00843 -0.03453 -0.02614 2.15493 D165 2.26883 -0.00102 0.00615 -0.04524 -0.03905 2.22978 D166 -1.97672 -0.00037 0.00689 -0.04612 -0.03925 -2.01596 D167 0.14431 -0.00027 0.00620 -0.04068 -0.03449 0.10982 D168 0.21584 -0.00080 0.00779 -0.04694 -0.03913 0.17671 D169 2.25348 -0.00016 0.00852 -0.04782 -0.03933 2.21416 D170 -1.90868 -0.00005 0.00784 -0.04238 -0.03457 -1.94325 D171 1.72406 -0.00055 -0.00906 -0.02147 -0.03055 1.69351 D172 -0.49338 -0.00094 -0.00908 -0.01586 -0.02492 -0.51830 D173 -2.56510 -0.00024 -0.00877 -0.01399 -0.02276 -2.58786 D174 2.68217 0.00112 -0.00242 0.03415 0.03172 2.71389 D175 -1.53487 0.00106 -0.00488 0.03869 0.03380 -1.50106 D176 0.60366 0.00078 -0.00548 0.03442 0.02895 0.63261 D177 3.11841 -0.00096 -0.01033 -0.01262 -0.02281 3.09560 D178 0.00670 0.00098 0.01036 0.01289 0.02310 0.02980 D179 -3.13755 -0.00002 -0.00001 -0.00077 -0.00078 -3.13833 D180 -1.04674 -0.00003 -0.00024 -0.00046 -0.00071 -1.04745 D181 1.06084 0.00003 0.00008 -0.00064 -0.00056 1.06028 D182 -2.61244 0.00002 -0.00811 0.02571 0.01759 -2.59486 D183 1.55688 0.00002 -0.00320 0.01536 0.01217 1.56905 D184 -0.54228 0.00030 -0.00375 0.02107 0.01732 -0.52496 D185 1.64010 0.00001 -0.01066 0.03327 0.02262 1.66272 D186 -0.47376 0.00000 -0.00574 0.02292 0.01719 -0.45656 D187 -2.57291 0.00029 -0.00629 0.02863 0.02234 -2.55057 D188 -0.55023 0.00008 -0.00685 0.02365 0.01680 -0.53344 D189 -2.66409 0.00008 -0.00193 0.01331 0.01138 -2.65272 D190 1.51994 0.00036 -0.00249 0.01901 0.01653 1.53646 D191 -0.64536 0.00007 0.00312 -0.01677 -0.01365 -0.65902 D192 -2.69613 -0.00009 0.00070 -0.01025 -0.00955 -2.70568 D193 1.55320 -0.00030 0.00098 -0.01043 -0.00945 1.54375 D194 -1.80757 0.00072 -0.01300 0.09358 0.08058 -1.72699 D195 1.35213 -0.00023 -0.01929 0.05436 0.03504 1.38717 D196 0.25091 0.00084 -0.01062 0.08927 0.07867 0.32958 D197 -2.87258 -0.00010 -0.01691 0.05005 0.03312 -2.83945 D198 2.25951 0.00098 -0.00964 0.08616 0.07655 2.33606 D199 -0.86398 0.00004 -0.01593 0.04694 0.03101 -0.83297 D200 1.62540 0.00024 -0.00388 0.03439 0.03047 1.65587 D201 -0.47602 0.00010 -0.00331 0.03157 0.02825 -0.44777 D202 -2.55310 0.00019 -0.00333 0.03201 0.02866 -2.52444 D203 -0.44972 0.00012 -0.00479 0.03425 0.02944 -0.42028 D204 -2.55114 -0.00002 -0.00422 0.03144 0.02722 -2.52392 D205 1.65497 0.00007 -0.00424 0.03188 0.02763 1.68259 D206 -2.54758 0.00020 -0.00516 0.03549 0.03031 -2.51727 D207 1.63419 0.00006 -0.00459 0.03267 0.02809 1.66228 D208 -0.44289 0.00015 -0.00461 0.03311 0.02850 -0.41439 D209 1.14981 -0.00003 0.00264 -0.01264 -0.01007 1.13974 D210 -0.95229 -0.00008 0.00224 -0.01269 -0.01049 -0.96278 D211 -2.99462 -0.00005 0.00197 -0.01056 -0.00864 -3.00327 D212 0.57644 0.00036 0.00776 0.00646 0.01418 0.59063 D213 2.71276 0.00029 0.00726 0.00597 0.01321 2.72598 D214 -1.52664 0.00027 0.00888 0.00205 0.01097 -1.51567 D215 -0.61085 -0.00022 0.00309 -0.03103 -0.02794 -0.63878 D216 1.40810 -0.00011 0.00525 -0.03673 -0.03148 1.37662 D217 -2.86969 -0.00001 0.00540 -0.03572 -0.03033 -2.90001 D218 1.48898 -0.00030 0.00246 -0.03013 -0.02769 1.46129 D219 -2.77525 -0.00019 0.00462 -0.03583 -0.03124 -2.80649 D220 -0.76986 -0.00009 0.00477 -0.03483 -0.03008 -0.79994 D221 -2.69392 -0.00023 0.00341 -0.03015 -0.02674 -2.72066 D222 -0.67497 -0.00012 0.00557 -0.03585 -0.03028 -0.70526 D223 1.33042 -0.00002 0.00572 -0.03485 -0.02913 1.30130 D224 -3.00185 0.00036 -0.00599 0.02361 0.01768 -2.98417 D225 -0.87505 0.00004 -0.00628 0.02089 0.01456 -0.86049 D226 1.21587 0.00039 -0.00561 0.02344 0.01782 1.23369 D227 -0.97570 0.00006 0.00499 -0.00766 -0.00269 -0.97839 D228 1.09142 0.00017 0.00289 0.00135 0.00420 1.09562 D229 -3.10004 0.00015 0.00399 -0.00184 0.00213 -3.09791 D230 -2.99381 0.00009 0.00304 -0.00152 0.00153 -2.99228 D231 -0.92669 0.00020 0.00095 0.00750 0.00842 -0.91827 D232 1.16503 0.00018 0.00204 0.00431 0.00636 1.17138 D233 1.25116 0.00036 0.00438 -0.00460 -0.00023 1.25094 D234 -2.96490 0.00047 0.00228 0.00441 0.00666 -2.95824 D235 -0.87318 0.00045 0.00338 0.00123 0.00460 -0.86858 D236 1.14317 0.00044 0.01016 -0.00931 0.00083 1.14399 D237 -1.07156 0.00016 0.01193 -0.01388 -0.00193 -1.07348 D238 -3.12209 0.00041 0.01171 -0.01299 -0.00128 -3.12337 D239 -3.13019 -0.00051 -0.00047 -0.02641 -0.02683 3.12616 D240 -0.00630 0.00041 0.00568 0.01199 0.01761 0.01132 D241 3.11862 0.00004 -0.00083 0.00338 0.00255 3.12117 D242 -1.07554 -0.00001 -0.00106 0.00346 0.00239 -1.07314 D243 1.02909 0.00009 -0.00065 0.00339 0.00274 1.03184 Item Value Threshold Converged? Maximum Force 0.007219 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.416606 0.001800 NO RMS Displacement 0.090875 0.001200 NO Predicted change in Energy=-1.224428D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:18:17 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.733066 0.123587 -0.379141 2 6 0 5.496261 0.722903 0.114942 3 6 0 5.615943 1.906210 -0.841782 4 6 0 7.039055 2.491992 -0.756601 5 6 0 8.063675 1.405340 -0.603026 6 1 0 4.905641 2.684669 -0.530273 7 1 0 7.204925 3.035581 -1.694018 8 1 0 9.114944 1.664690 -0.662275 9 1 0 5.676748 1.035740 1.152090 10 8 0 6.439086 -0.308236 -0.214890 11 8 0 4.217191 0.162525 -0.019641 12 8 0 5.395024 1.490297 -2.180826 13 1 0 4.505915 1.103027 -2.214222 14 8 0 7.141652 3.476674 0.270735 15 1 0 7.273315 3.016284 1.115312 16 6 0 8.793667 -0.942975 -0.253717 17 8 0 8.570541 -2.183628 -0.729570 18 8 0 9.867947 -0.685044 0.240013 19 6 0 7.480216 -2.517743 -1.608720 20 1 0 7.285104 -1.712696 -2.324528 21 1 0 7.817814 -3.407032 -2.145642 22 1 0 6.573915 -2.743552 -1.043588 23 6 0 2.649467 -0.189530 1.771785 24 6 0 1.266947 -0.747723 -0.163171 25 6 0 1.845214 -2.153471 0.057163 26 6 0 3.378620 -2.101865 0.303758 27 6 0 3.821458 -0.783271 0.997789 28 1 0 2.325159 -0.923205 2.525865 29 1 0 1.697286 -2.734756 -0.863458 30 1 0 3.576551 -2.932953 0.990784 31 1 0 4.662365 -0.962335 1.670979 32 1 0 1.674521 -0.335652 -1.096096 33 8 0 1.560533 0.127016 0.905366 34 8 0 -0.144284 -0.722019 -0.370360 35 8 0 1.243873 -2.793049 1.173455 36 1 0 0.398419 -3.175314 0.857998 37 8 0 4.102239 -2.328285 -0.889133 38 1 0 4.464128 -1.467148 -1.164016 39 6 0 3.033605 1.108127 2.499812 40 8 0 2.124402 2.080664 2.498754 41 8 0 4.093693 1.208545 3.079315 42 6 0 -2.022106 0.425526 0.558695 43 6 0 -3.697285 -0.971697 -0.452112 44 6 0 -3.306207 -1.935637 0.693607 45 6 0 -1.782104 -2.071973 0.879123 46 6 0 -1.011113 -0.705439 0.779294 47 1 0 -2.671092 0.481983 1.444177 48 1 0 -3.695029 -2.931441 0.435000 49 1 0 -1.646842 -2.483225 1.883983 50 1 0 -0.427831 -0.522724 1.679254 51 1 0 -3.686233 -1.482970 -1.422628 52 8 0 -2.793329 0.118997 -0.604560 53 8 0 -4.990108 -0.530653 -0.149565 54 8 0 -3.820106 -1.490944 1.936719 55 1 0 -4.777456 -1.332747 1.823791 56 8 0 -1.240171 -3.014452 -0.043618 57 1 0 -0.900651 -2.477364 -0.786655 58 6 0 -1.363534 1.791019 0.412922 59 8 0 -1.882381 2.520892 -0.577357 60 8 0 -0.510839 2.196698 1.178123 61 6 0 -1.339365 3.851323 -0.728686 62 1 0 -1.879635 4.285891 -1.569802 63 1 0 -1.500510 4.430799 0.183742 64 1 0 -0.268598 3.797053 -0.940400 65 6 0 -7.339702 -0.316566 -0.697275 66 6 0 -6.975457 1.725476 0.546871 67 6 0 -5.871858 2.240891 -0.411991 68 6 0 -5.695173 1.310944 -1.625417 69 6 0 -5.878581 -0.152934 -1.208798 70 1 0 -7.960644 -0.585540 -1.557029 71 1 0 -4.922040 2.299288 0.139314 72 1 0 -6.511074 1.545184 -2.319724 73 1 0 -5.707907 -0.816368 -2.067556 74 1 0 -6.538513 1.127749 1.351080 75 8 0 -7.894782 0.884920 -0.192833 76 8 0 -7.693044 2.751152 1.118368 77 1 0 -7.747404 3.463822 0.454933 78 8 0 -6.254798 3.540273 -0.853788 79 1 0 -5.638220 3.793571 -1.559002 80 8 0 -4.501491 1.589841 -2.330583 81 1 0 -3.747280 1.375850 -1.745709 82 6 0 -7.450908 -1.446833 0.339381 83 8 0 -7.905059 -2.574700 -0.234803 84 8 0 -7.147883 -1.365025 1.512155 85 1 0 1.345678 1.857621 1.941201 86 6 0 -8.032034 -3.713750 0.640050 87 1 0 -8.427103 -4.517077 0.017277 88 1 0 -7.056955 -3.987706 1.053117 89 1 0 -8.717025 -3.484508 1.460412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1343447 0.0223879 0.0207443 Leave Link 202 at Thu Mar 27 06:18:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7739.9553772207 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:18:17 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 726 726 726 726 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:18:20 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:18:20 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.000515 0.001151 -0.000718 Rot= 0.999999 -0.001460 0.000285 0.000529 Ang= -0.18 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= -2856.86450000666 Leave Link 401 at Thu Mar 27 06:18:26 2014, MaxMem= 1048576000 cpu: 43.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94062373238 DIIS: error= 2.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94062373238 IErMin= 1 ErrMin= 2.53D-03 ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-02 BMatP= 1.60D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.350 Goal= None Shift= 0.000 GapD= 1.350 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.63D-04 MaxDP=1.63D-02 OVMax= 2.00D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.63D-04 CP: 1.00D+00 E= -2856.96938519412 Delta-E= -0.028761461741 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96938519412 IErMin= 2 ErrMin= 3.23D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 1.60D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: -0.526D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.525D-01 0.105D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.96D-05 MaxDP=4.24D-03 DE=-2.88D-02 OVMax= 5.42D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.68D-05 CP: 1.00D+00 1.06D+00 E= -2856.96932939712 Delta-E= 0.000055796996 Rises=F Damp=F DIIS: error= 6.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96938519412 IErMin= 2 ErrMin= 3.23D-04 ErrMax= 6.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-04 BMatP= 3.37D-04 IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01 Coeff-Com: -0.475D-01 0.649D+00 0.398D+00 Coeff-En: 0.000D+00 0.540D+00 0.460D+00 Coeff: -0.133D-01 0.571D+00 0.443D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=4.13D-03 DE= 5.58D-05 OVMax= 5.56D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 1.08D+00 3.77D-01 E= -2856.96975537878 Delta-E= -0.000425981660 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975537878 IErMin= 4 ErrMin= 3.18D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-05 BMatP= 3.37D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: -0.185D-01 0.211D+00 0.289D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.136D+00 0.864D+00 Coeff: -0.185D-01 0.210D+00 0.288D+00 0.520D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.50D-03 DE=-4.26D-04 OVMax= 2.35D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.01D-06 CP: 1.00D+00 1.08D+00 5.03D-01 6.29D-01 E= -2856.96981812600 Delta-E= -0.000062747218 Rises=F Damp=F DIIS: error= 9.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96981812600 IErMin= 5 ErrMin= 9.32D-05 ErrMax= 9.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-06 BMatP= 8.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.557D-01 0.138D+00 0.341D+00 0.472D+00 Coeff: -0.601D-02 0.557D-01 0.138D+00 0.341D+00 0.472D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=2.99D-04 DE=-6.27D-05 OVMax= 5.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96967015991 Delta-E= 0.000147966095 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96967015991 IErMin= 1 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-06 BMatP= 7.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=2.99D-04 DE= 1.48D-04 OVMax= 2.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.96967655867 Delta-E= -0.000006398761 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96967655867 IErMin= 2 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 7.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D+00 0.852D+00 Coeff: 0.148D+00 0.852D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=2.20D-04 DE=-6.40D-06 OVMax= 4.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 1.01D+00 E= -2856.96967548632 Delta-E= 0.000001072345 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96967655867 IErMin= 2 ErrMin= 2.59D-05 ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 9.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.614D+00 0.388D+00 Coeff: -0.216D-02 0.614D+00 0.388D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.62D-04 DE= 1.07D-06 OVMax= 2.95D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.46D-07 CP: 1.00D+00 1.01D+00 3.94D-01 E= -2856.96967725603 Delta-E= -0.000001769711 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96967725603 IErMin= 4 ErrMin= 5.75D-06 ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 9.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02 0.360D+00 0.242D+00 0.403D+00 Coeff: -0.514D-02 0.360D+00 0.242D+00 0.403D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=2.55D-05 DE=-1.77D-06 OVMax= 3.68D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.01D+00 4.06D-01 5.52D-01 E= -2856.96967729264 Delta-E= -0.000000036602 Rises=F Damp=F DIIS: error= 6.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96967729264 IErMin= 5 ErrMin= 6.87D-07 ErrMax= 6.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 4.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02 0.140D+00 0.959D-01 0.215D+00 0.552D+00 Coeff: -0.250D-02 0.140D+00 0.959D-01 0.215D+00 0.552D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=3.35D-06 DE=-3.66D-08 OVMax= 5.59D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.46D-08 CP: 1.00D+00 1.01D+00 4.06D-01 5.58D-01 7.48D-01 E= -2856.96967729421 Delta-E= -0.000000001572 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96967729421 IErMin= 6 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-11 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-03 0.238D-01 0.167D-01 0.501D-01 0.222D+00 0.688D+00 Coeff: -0.553D-03 0.238D-01 0.167D-01 0.501D-01 0.222D+00 0.688D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.68D-06 DE=-1.57D-09 OVMax= 3.56D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.01D+00 4.06D-01 5.64D-01 7.91D-01 CP: 8.88D-01 E= -2856.96967729436 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96967729436 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 8.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-04-0.292D-02-0.182D-02 0.342D-02 0.662D-01 0.425D+00 Coeff-Com: 0.510D+00 Coeff: -0.242D-04-0.292D-02-0.182D-02 0.342D-02 0.662D-01 0.425D+00 Coeff: 0.510D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.04D-09 MaxDP=1.04D-06 DE=-1.55D-10 OVMax= 2.29D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.84D-09 CP: 1.00D+00 1.01D+00 4.06D-01 5.67D-01 7.97D-01 CP: 9.14D-01 5.53D-01 E= -2856.96967729419 Delta-E= 0.000000000175 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96967729436 IErMin= 8 ErrMin= 4.36D-08 ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 3.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-04-0.448D-02-0.301D-02-0.343D-02 0.170D-01 0.187D+00 Coeff-Com: 0.317D+00 0.489D+00 Coeff: 0.440D-04-0.448D-02-0.301D-02-0.343D-02 0.170D-01 0.187D+00 Coeff: 0.317D+00 0.489D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=2.97D-07 DE= 1.75D-10 OVMax= 6.45D-07 SCF Done: E(RB3LYP) = -2856.96967729 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0087 KE= 2.832439465500D+03 PE=-2.217001640166D+04 EE= 8.740651881648D+03 Leave Link 502 at Thu Mar 27 06:21:42 2014, MaxMem= 1048576000 cpu: 1561.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:21:42 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:21:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:22:36 2014, MaxMem= 1048576000 cpu: 429.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.89171154D+00-1.11517477D+00-2.20989160D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001294192 -0.000659089 0.000499154 2 6 0.000229456 -0.000257887 0.000326528 3 6 0.000060189 0.000253090 0.000039833 4 6 -0.000043077 -0.000211014 -0.001387038 5 6 0.000868564 0.000002714 0.000580906 6 1 0.000078545 -0.000365744 -0.000105764 7 1 0.000166523 -0.000233194 0.000452730 8 1 -0.000329493 -0.000211132 -0.000175821 9 1 -0.000194338 -0.000026544 -0.000105133 10 8 -0.000060844 -0.000774737 0.000237697 11 8 0.001042833 0.000279129 -0.000565717 12 8 -0.000006221 -0.000269650 0.000001732 13 1 -0.000124896 0.000255842 -0.000057901 14 8 -0.000460653 -0.000055529 0.000551591 15 1 0.000459445 0.000055720 0.000110238 16 6 0.002455320 0.000468875 -0.004124064 17 8 -0.001984338 -0.000107550 0.001535441 18 8 -0.000504874 0.000921490 0.001733582 19 6 0.000344995 0.000486092 0.000061303 20 1 -0.000177752 -0.000244689 0.000438569 21 1 -0.000329652 0.000485153 0.000052378 22 1 0.000066808 0.000495478 -0.000459642 23 6 -0.000484883 -0.000369108 0.001161121 24 6 -0.000068619 -0.000246278 0.001271867 25 6 -0.000308397 -0.001420698 -0.000394471 26 6 -0.000104477 -0.000729885 0.000756107 27 6 0.000751324 0.000235826 -0.000785677 28 1 0.000448953 0.000472740 -0.000095226 29 1 -0.000273461 0.000534664 0.000371238 30 1 0.000271174 0.000458659 -0.000572651 31 1 -0.000704423 -0.000051289 0.000038993 32 1 -0.000450905 0.000267235 0.000281263 33 8 0.001585311 0.000365405 -0.001606271 34 8 -0.000289443 0.000516522 -0.000087668 35 8 0.000673809 0.000998339 0.000521946 36 1 0.000480507 0.000601308 -0.000573456 37 8 -0.000510459 0.000363512 0.000084234 38 1 0.000398365 -0.000032709 0.000534996 39 6 -0.000416060 -0.000744208 0.001949897 40 8 -0.000318700 0.001099251 -0.000749691 41 8 -0.000025610 -0.000307994 -0.001147281 42 6 -0.000347359 -0.000659652 0.000732028 43 6 0.000789486 -0.001100159 -0.001068195 44 6 0.000088843 0.000075709 -0.000166011 45 6 -0.000503197 0.000222091 0.001004312 46 6 0.000507960 0.000305236 -0.000781361 47 1 0.000323055 0.000368407 -0.000379289 48 1 -0.000125538 0.000246070 0.000353035 49 1 0.000339295 -0.000531684 -0.001048640 50 1 -0.000929387 0.000288816 -0.000322367 51 1 -0.000028314 -0.000012688 0.000138048 52 8 -0.000796145 0.000108244 0.000469687 53 8 -0.000349663 0.000182552 0.001562534 54 8 -0.000180130 -0.000138400 0.000058268 55 1 0.000760107 0.000228909 -0.000253282 56 8 -0.001966376 -0.000461377 -0.000677558 57 1 0.000504007 -0.000551143 0.000652065 58 6 -0.000095824 0.001201466 0.001784018 59 8 -0.000377286 -0.000221499 -0.001015525 60 8 0.000676903 -0.001281012 -0.000422912 61 6 0.000061440 0.000061447 -0.000038661 62 1 0.000295339 -0.000261175 0.000438867 63 1 0.000098999 -0.000199259 -0.000418179 64 1 -0.000467103 0.000161520 0.000088317 65 6 -0.002491872 0.000419248 0.000174056 66 6 -0.000544837 -0.000602483 0.000234939 67 6 0.000191786 0.000620685 -0.000307247 68 6 -0.001199173 0.000359658 0.000282901 69 6 0.000347844 -0.000419487 -0.001347208 70 1 -0.000002427 -0.000146769 0.000403162 71 1 -0.000248910 -0.000139606 0.000164793 72 1 0.000355290 -0.000263524 0.000245822 73 1 -0.000249539 0.000253115 0.000203647 74 1 -0.000400475 0.000359055 0.000012009 75 8 0.001410829 0.000012235 -0.000330565 76 8 0.000306599 0.000230798 0.000340647 77 1 0.000164856 -0.000753760 0.000038512 78 8 0.000426160 0.000267748 0.000469829 79 1 0.000000303 -0.000362480 -0.000715951 80 8 -0.000184912 -0.000077967 0.000052341 81 1 0.000602083 0.000188509 -0.000243893 82 6 0.003783177 -0.001119111 0.000588723 83 8 -0.000653438 -0.000145270 -0.001036536 84 8 -0.001134599 0.001478915 -0.000557001 85 1 0.000210037 -0.000842705 0.000138274 86 6 0.000029163 0.000062218 0.000007760 87 1 0.000195510 0.000458519 0.000273057 88 1 -0.000437291 0.000063601 -0.000063433 89 1 0.000328374 -0.000231675 -0.000317710 ------------------------------------------------------------------- Cartesian Forces: Max 0.004124064 RMS 0.000723809 Leave Link 716 at Thu Mar 27 06:22:36 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004524028 RMS 0.000630139 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 = .63014D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -7.62D-04 DEPred=-1.22D-03 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 3.0000D-01 1.0879D+00 Trust test= 6.22D-01 RLast= 3.63D-01 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00254 0.00307 0.00312 0.00427 0.00501 Eigenvalues --- 0.00507 0.00526 0.00572 0.00669 0.00810 Eigenvalues --- 0.00853 0.00935 0.01011 0.01021 0.01063 Eigenvalues --- 0.01100 0.01218 0.01273 0.01300 0.01320 Eigenvalues --- 0.01349 0.01370 0.01414 0.01435 0.01474 Eigenvalues --- 0.01485 0.01487 0.01501 0.01508 0.01552 Eigenvalues --- 0.01568 0.01583 0.01662 0.01677 0.01775 Eigenvalues --- 0.01890 0.02158 0.02211 0.02241 0.02295 Eigenvalues --- 0.02453 0.02736 0.02936 0.03024 0.03126 Eigenvalues --- 0.03269 0.03352 0.03586 0.03872 0.04232 Eigenvalues --- 0.04308 0.04398 0.04412 0.04473 0.04532 Eigenvalues --- 0.04631 0.04718 0.04768 0.04821 0.04880 Eigenvalues --- 0.04970 0.05054 0.05060 0.05136 0.05160 Eigenvalues --- 0.05180 0.05237 0.05479 0.05533 0.05649 Eigenvalues --- 0.05708 0.05912 0.06042 0.06126 0.06282 Eigenvalues --- 0.06301 0.06424 0.06504 0.06609 0.06678 Eigenvalues --- 0.06714 0.06807 0.06856 0.06913 0.07124 Eigenvalues --- 0.07202 0.07269 0.07330 0.07579 0.07726 Eigenvalues --- 0.08062 0.08229 0.08474 0.09179 0.09355 Eigenvalues --- 0.09450 0.09663 0.10081 0.10259 0.10275 Eigenvalues --- 0.10396 0.10686 0.10723 0.10768 0.11043 Eigenvalues --- 0.11568 0.12109 0.12205 0.13477 0.13766 Eigenvalues --- 0.13938 0.15050 0.15690 0.15801 0.15884 Eigenvalues --- 0.15973 0.15985 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16019 0.16024 Eigenvalues --- 0.16059 0.16169 0.16400 0.16473 0.16609 Eigenvalues --- 0.17232 0.17316 0.17401 0.17872 0.18404 Eigenvalues --- 0.18733 0.19240 0.19363 0.19428 0.19562 Eigenvalues --- 0.19730 0.19883 0.20241 0.20813 0.21054 Eigenvalues --- 0.21614 0.23063 0.23574 0.23970 0.24831 Eigenvalues --- 0.24915 0.24981 0.24991 0.24994 0.24997 Eigenvalues --- 0.25000 0.25024 0.25179 0.25298 0.25393 Eigenvalues --- 0.25683 0.26055 0.26125 0.26628 0.26834 Eigenvalues --- 0.27075 0.27498 0.27562 0.27621 0.27695 Eigenvalues --- 0.27725 0.28034 0.28212 0.28541 0.28816 Eigenvalues --- 0.29756 0.30265 0.30379 0.30417 0.30561 Eigenvalues --- 0.30583 0.30619 0.30658 0.30741 0.30819 Eigenvalues --- 0.30851 0.30859 0.30909 0.30972 0.31065 Eigenvalues --- 0.31078 0.31120 0.31161 0.31276 0.31365 Eigenvalues --- 0.31541 0.31633 0.31704 0.31770 0.31855 Eigenvalues --- 0.31925 0.31932 0.31940 0.31958 0.32351 Eigenvalues --- 0.32682 0.33433 0.34199 0.37118 0.37799 Eigenvalues --- 0.38234 0.38811 0.39610 0.40442 0.40720 Eigenvalues --- 0.40885 0.40971 0.41154 0.41237 0.41463 Eigenvalues --- 0.41619 0.41761 0.42380 0.43021 0.43040 Eigenvalues --- 0.43127 0.43169 0.43275 0.43378 0.43613 Eigenvalues --- 0.44248 0.44598 0.45540 0.47265 0.49759 Eigenvalues --- 0.51689 0.52236 0.52599 0.52971 0.53123 Eigenvalues --- 0.53425 0.53509 0.53608 0.53920 0.54018 Eigenvalues --- 0.54104 0.54155 0.54240 0.54400 0.55083 Eigenvalues --- 0.65720 0.80091 0.88299 0.90032 0.90388 Eigenvalues --- 0.93638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.03366710D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 7.62D-04 SmlDif= 1.00D-05 RMS Error= 0.1679823011D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.76789 0.23211 Iteration 1 RMS(Cart)= 0.08173574 RMS(Int)= 0.00081650 Iteration 2 RMS(Cart)= 0.00217007 RMS(Int)= 0.00003045 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00003044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003044 ITry= 1 IFail=0 DXMaxC= 3.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53696 -0.00063 -0.00013 -0.00036 -0.00048 2.53648 R2 2.59645 -0.00042 -0.00009 -0.00009 -0.00017 2.59628 R3 2.85227 -0.00193 -0.00054 -0.00421 -0.00475 2.84753 R4 2.88446 0.00010 -0.00018 0.00062 0.00045 2.88491 R5 2.07536 -0.00014 -0.00092 0.00156 0.00065 2.07601 R6 2.71290 -0.00080 -0.00071 0.00103 0.00032 2.71322 R7 2.65112 -0.00068 -0.00048 -0.00006 -0.00053 2.65058 R8 2.91266 0.00012 0.00010 -0.00080 -0.00071 2.91195 R9 2.07661 -0.00034 -0.00057 0.00007 -0.00049 2.07611 R10 2.68236 0.00008 0.00011 -0.00024 -0.00013 2.68224 R11 2.83726 -0.00044 0.00001 -0.00119 -0.00119 2.83608 R12 2.07160 -0.00047 -0.00080 0.00033 -0.00047 2.07113 R13 2.69612 0.00048 -0.00016 0.00131 0.00115 2.69727 R14 2.04923 -0.00036 -0.00049 0.00016 -0.00033 2.04890 R15 2.72952 0.00058 0.00038 0.00062 0.00100 2.73052 R16 1.83372 0.00002 0.00001 -0.00002 0.00000 1.83372 R17 1.83469 0.00013 0.00017 -0.00026 -0.00009 1.83460 R18 2.54618 -0.00127 -0.00028 -0.00187 -0.00215 2.54403 R19 2.28678 0.00046 -0.00023 0.00090 0.00067 2.28745 R20 2.72104 -0.00027 -0.00003 -0.00103 -0.00105 2.71998 R21 2.06884 -0.00043 -0.00067 0.00050 -0.00017 2.06867 R22 2.06412 -0.00052 -0.00077 0.00023 -0.00054 2.06359 R23 2.06296 -0.00040 -0.00079 0.00066 -0.00013 2.06283 R24 2.88155 0.00011 0.00008 0.00025 0.00035 2.88189 R25 2.08049 -0.00051 -0.00065 -0.00026 -0.00091 2.07959 R26 2.69686 -0.00014 0.00018 -0.00001 0.00016 2.69702 R27 2.90397 -0.00071 0.00051 -0.00319 -0.00268 2.90129 R28 2.90248 -0.00025 -0.00029 -0.00079 -0.00107 2.90140 R29 2.07549 -0.00031 -0.00058 0.00011 -0.00046 2.07503 R30 2.66788 -0.00043 0.00049 -0.00296 -0.00247 2.66541 R31 2.69587 0.00150 -0.00097 0.00656 0.00559 2.70145 R32 2.93657 0.00045 -0.00024 0.00180 0.00156 2.93812 R33 2.07639 -0.00056 -0.00063 0.00015 -0.00048 2.07592 R34 2.68366 -0.00125 -0.00046 -0.00059 -0.00105 2.68262 R35 2.93758 -0.00015 0.00007 -0.00014 -0.00008 2.93750 R36 2.07172 -0.00066 -0.00100 0.00060 -0.00040 2.07131 R37 2.67106 -0.00063 -0.00049 -0.00030 -0.00078 2.67027 R38 2.06350 -0.00051 -0.00085 0.00036 -0.00050 2.06301 R39 2.72106 0.00010 0.00038 -0.00018 0.00020 2.72125 R40 1.85196 -0.00047 0.00009 -0.00006 0.00003 1.85199 R41 1.84002 -0.00003 -0.00002 -0.00006 -0.00008 1.83994 R42 2.51588 0.00027 -0.00018 0.00016 -0.00002 2.51586 R43 2.29093 -0.00060 -0.00026 0.00003 -0.00022 2.29071 R44 1.85831 -0.00005 0.00004 0.00014 0.00018 1.85848 R45 2.89680 -0.00105 -0.00073 0.00153 0.00083 2.89764 R46 2.07737 -0.00048 -0.00068 -0.00005 -0.00073 2.07664 R47 2.70033 -0.00015 -0.00036 0.00095 0.00062 2.70095 R48 2.87806 -0.00045 -0.00088 0.00008 -0.00080 2.87726 R49 2.92437 -0.00019 0.00080 -0.00280 -0.00201 2.92237 R50 2.07304 -0.00012 -0.00066 0.00088 0.00022 2.07326 R51 2.69244 -0.00095 0.00003 -0.00046 -0.00041 2.69202 R52 2.64389 0.00001 -0.00040 0.00067 0.00027 2.64416 R53 2.91281 -0.00021 0.00055 -0.00357 -0.00306 2.90975 R54 2.07843 -0.00026 -0.00068 0.00058 -0.00009 2.07834 R55 2.67726 -0.00035 0.00006 -0.00076 -0.00071 2.67656 R56 2.97102 0.00194 0.00082 0.00013 0.00094 2.97196 R57 2.06765 -0.00072 -0.00095 0.00038 -0.00056 2.06708 R58 2.69471 0.00013 -0.00035 0.00121 0.00086 2.69557 R59 2.05584 -0.00072 -0.00043 -0.00111 -0.00154 2.05430 R60 2.70833 0.00078 -0.00064 0.00355 0.00291 2.71125 R61 1.84604 -0.00068 0.00013 -0.00144 -0.00132 1.84472 R62 1.84753 -0.00063 -0.00001 -0.00004 -0.00005 1.84748 R63 2.52303 0.00061 -0.00019 0.00128 0.00109 2.52412 R64 2.29677 -0.00022 -0.00033 0.00018 -0.00014 2.29663 R65 2.73052 -0.00024 0.00006 -0.00023 -0.00017 2.73035 R66 2.05990 -0.00059 -0.00078 0.00008 -0.00070 2.05920 R67 2.06516 -0.00047 -0.00061 -0.00001 -0.00062 2.06454 R68 2.06518 -0.00048 -0.00064 0.00006 -0.00058 2.06460 R69 2.94173 -0.00088 -0.00041 -0.00035 -0.00076 2.94097 R70 2.06758 -0.00028 -0.00080 0.00092 0.00011 2.06769 R71 2.67658 -0.00056 0.00005 -0.00146 -0.00141 2.67517 R72 2.90583 -0.00128 -0.00023 -0.00287 -0.00309 2.90274 R73 2.92938 0.00045 -0.00022 0.00209 0.00186 2.93124 R74 2.06573 -0.00035 -0.00091 0.00101 0.00010 2.06583 R75 2.73773 -0.00012 0.00018 0.00021 0.00041 2.73814 R76 2.60038 -0.00048 -0.00013 -0.00075 -0.00088 2.59950 R77 2.90823 -0.00028 0.00048 -0.00320 -0.00273 2.90549 R78 2.07827 -0.00014 -0.00044 0.00066 0.00022 2.07849 R79 2.69259 -0.00013 0.00002 -0.00013 -0.00011 2.69248 R80 2.89699 -0.00010 0.00010 -0.00171 -0.00160 2.89539 R81 2.07235 -0.00048 -0.00086 0.00050 -0.00036 2.07200 R82 2.67242 0.00047 -0.00015 0.00103 0.00089 2.67331 R83 2.07590 -0.00035 -0.00058 0.00030 -0.00028 2.07562 R84 1.84285 -0.00059 -0.00003 -0.00067 -0.00070 1.84214 R85 1.83377 0.00043 0.00010 0.00047 0.00057 1.83434 R86 1.84836 0.00028 0.00004 0.00032 0.00036 1.84873 R87 2.54098 0.00049 -0.00034 0.00180 0.00146 2.54244 R88 2.29422 -0.00072 0.00003 -0.00117 -0.00114 2.29308 R89 2.72470 -0.00033 0.00012 -0.00094 -0.00082 2.72388 R90 2.06081 -0.00057 -0.00075 0.00011 -0.00064 2.06017 R91 2.06703 -0.00043 -0.00063 0.00022 -0.00041 2.06662 R92 2.06557 -0.00049 -0.00067 0.00014 -0.00053 2.06504 A1 2.15546 0.00120 -0.00013 0.00500 0.00487 2.16034 A2 2.11235 0.00019 -0.00049 0.00043 -0.00006 2.11229 A3 2.01501 -0.00139 0.00055 -0.00526 -0.00470 2.01031 A4 1.93715 -0.00014 0.00076 -0.00209 -0.00133 1.93582 A5 1.94048 -0.00001 -0.00065 -0.00008 -0.00073 1.93975 A6 1.89760 0.00014 0.00064 -0.00153 -0.00089 1.89671 A7 1.88982 0.00025 0.00110 -0.00105 0.00004 1.88986 A8 1.93287 0.00003 0.00031 -0.00097 -0.00066 1.93221 A9 1.86484 -0.00028 -0.00229 0.00602 0.00374 1.86858 A10 1.90963 0.00001 -0.00091 0.00048 -0.00045 1.90917 A11 1.89739 -0.00009 0.00013 0.00006 0.00019 1.89758 A12 1.93043 0.00007 0.00051 -0.00035 0.00018 1.93061 A13 1.88800 0.00004 0.00018 0.00079 0.00098 1.88899 A14 1.88304 0.00004 0.00018 0.00038 0.00056 1.88360 A15 1.95453 -0.00007 -0.00013 -0.00130 -0.00143 1.95310 A16 1.93980 0.00000 -0.00033 -0.00196 -0.00233 1.93747 A17 1.85553 0.00005 -0.00027 0.00417 0.00392 1.85945 A18 1.94818 0.00004 0.00081 -0.00379 -0.00298 1.94520 A19 1.92100 0.00001 -0.00008 0.00120 0.00113 1.92213 A20 1.95712 -0.00018 -0.00026 -0.00054 -0.00079 1.95633 A21 1.83654 0.00010 0.00014 0.00147 0.00161 1.83815 A22 2.14123 -0.00070 0.00017 -0.00316 -0.00301 2.13822 A23 2.06711 0.00026 0.00001 0.00029 0.00031 2.06743 A24 2.07476 0.00044 -0.00017 0.00288 0.00272 2.07748 A25 2.00450 -0.00060 -0.00174 0.00161 -0.00015 2.00435 A26 2.03060 0.00006 -0.00033 0.00160 0.00127 2.03187 A27 1.86713 -0.00001 -0.00031 0.00101 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-0.61755 D137 -2.72646 -0.00017 -0.00007 -0.02148 -0.02156 -2.74802 D138 -0.58714 -0.00062 -0.00059 -0.01926 -0.01982 -0.60696 D139 -2.65269 -0.00077 -0.00123 -0.02128 -0.02249 -2.67518 D140 1.50100 -0.00076 -0.00156 -0.02192 -0.02347 1.47753 D141 -2.72477 0.00036 0.00129 -0.01383 -0.01253 -2.73729 D142 1.49287 0.00021 0.00065 -0.01586 -0.01520 1.47768 D143 -0.63662 0.00021 0.00031 -0.01649 -0.01618 -0.65280 D144 -0.38858 0.00012 0.00183 0.00421 0.00602 -0.38256 D145 -2.50842 -0.00021 0.00010 0.00379 0.00390 -2.50453 D146 1.69032 -0.00005 0.00029 0.00085 0.00114 1.69146 D147 -2.64272 -0.00041 -0.00139 -0.02238 -0.02379 -2.66651 D148 -0.54263 -0.00007 -0.00032 -0.01863 -0.01894 -0.56157 D149 1.48382 -0.00005 -0.00027 -0.01661 -0.01686 1.46696 D150 0.73941 0.00042 -0.00430 0.03401 0.02972 0.76913 D151 2.81977 0.00027 -0.00526 0.04006 0.03480 2.85457 D152 -1.44026 -0.00073 -0.00663 0.03998 0.03336 -1.40689 D153 2.80664 0.00054 -0.00321 0.03444 0.03122 2.83787 D154 -1.39618 0.00039 -0.00418 0.04049 0.03630 -1.35988 D155 0.62698 -0.00061 -0.00555 0.04042 0.03487 0.66185 D156 -1.39749 0.00052 -0.00357 0.03628 0.03271 -1.36477 D157 0.68288 0.00037 -0.00453 0.04232 0.03779 0.72067 D158 2.70603 -0.00063 -0.00590 0.04225 0.03636 2.74239 D159 0.91023 -0.00040 0.00105 -0.02226 -0.02116 0.88907 D160 3.06860 -0.00011 0.00096 -0.02842 -0.02751 3.04109 D161 -1.18084 -0.00024 0.00041 -0.02375 -0.02334 -1.20418 D162 -2.00830 0.00044 0.00713 -0.03359 -0.02645 -2.03475 D163 0.02914 0.00001 0.00717 -0.03112 -0.02392 0.00522 D164 2.15493 -0.00060 0.00607 -0.03590 -0.02982 2.12510 D165 2.22978 0.00040 0.00906 -0.04212 -0.03305 2.19673 D166 -2.01596 -0.00003 0.00911 -0.03965 -0.03052 -2.04648 D167 0.10982 -0.00064 0.00801 -0.04443 -0.03642 0.07340 D168 0.17671 -0.00008 0.00908 -0.04048 -0.03140 0.14531 D169 2.21416 -0.00052 0.00913 -0.03800 -0.02887 2.18529 D170 -1.94325 -0.00113 0.00802 -0.04279 -0.03477 -1.97801 D171 1.69351 0.00038 0.00709 0.01320 0.02024 1.71375 D172 -0.51830 0.00087 0.00578 0.02073 0.02656 -0.49174 D173 -2.58786 0.00001 0.00528 0.01910 0.02438 -2.56347 D174 2.71389 -0.00005 -0.00736 0.04672 0.03938 2.75327 D175 -1.50106 -0.00017 -0.00785 0.04134 0.03347 -1.46759 D176 0.63261 0.00022 -0.00672 0.04655 0.03984 0.67244 D177 3.09560 0.00038 0.00529 0.00925 0.01453 3.11013 D178 0.02980 -0.00041 -0.00536 -0.00947 -0.01482 0.01499 D179 -3.13833 -0.00001 0.00018 -0.00119 -0.00101 -3.13934 D180 -1.04745 -0.00005 0.00016 -0.00143 -0.00126 -1.04872 D181 1.06028 0.00002 0.00013 -0.00066 -0.00053 1.05975 D182 -2.59486 0.00028 -0.00408 0.02473 0.02065 -2.57421 D183 1.56905 0.00011 -0.00282 0.02276 0.01993 1.58898 D184 -0.52496 0.00017 -0.00402 0.02449 0.02046 -0.50449 D185 1.66272 -0.00006 -0.00525 0.01923 0.01400 1.67672 D186 -0.45656 -0.00022 -0.00399 0.01727 0.01329 -0.44327 D187 -2.55057 -0.00016 -0.00519 0.01899 0.01382 -2.53675 D188 -0.53344 0.00000 -0.00390 0.02295 0.01904 -0.51439 D189 -2.65272 -0.00017 -0.00264 0.02098 0.01833 -2.63439 D190 1.53646 -0.00010 -0.00384 0.02271 0.01886 1.55532 D191 -0.65902 0.00026 0.00317 -0.01853 -0.01535 -0.67437 D192 -2.70568 -0.00034 0.00222 -0.02273 -0.02050 -2.72618 D193 1.54375 -0.00129 0.00219 -0.03028 -0.02810 1.51565 D194 -1.72699 -0.00016 -0.01870 0.08773 0.06903 -1.65796 D195 1.38717 0.00062 -0.00813 0.11007 0.10189 1.48906 D196 0.32958 -0.00041 -0.01826 0.08554 0.06730 0.39688 D197 -2.83945 0.00037 -0.00769 0.10788 0.10017 -2.73928 D198 2.33606 0.00034 -0.01777 0.09434 0.07661 2.41267 D199 -0.83297 0.00112 -0.00720 0.11667 0.10948 -0.72349 D200 1.65587 0.00008 -0.00707 0.03590 0.02880 1.68467 D201 -0.44777 0.00017 -0.00656 0.03531 0.02875 -0.41902 D202 -2.52444 -0.00009 -0.00665 0.03325 0.02658 -2.49786 D203 -0.42028 0.00004 -0.00683 0.03478 0.02793 -0.39235 D204 -2.52392 0.00013 -0.00632 0.03419 0.02787 -2.49605 D205 1.68259 -0.00013 -0.00641 0.03213 0.02570 1.70830 D206 -2.51727 -0.00015 -0.00704 0.03494 0.02789 -2.48938 D207 1.66228 -0.00006 -0.00652 0.03435 0.02783 1.69011 D208 -0.41439 -0.00032 -0.00661 0.03229 0.02566 -0.38873 D209 1.13974 -0.00022 0.00234 -0.00782 -0.00554 1.13420 D210 -0.96278 -0.00032 0.00244 -0.00935 -0.00695 -0.96973 D211 -3.00327 -0.00010 0.00201 -0.00742 -0.00545 -3.00872 D212 0.59063 0.00009 -0.00329 -0.00032 -0.00363 0.58700 D213 2.72598 0.00010 -0.00307 -0.00017 -0.00325 2.72273 D214 -1.51567 0.00007 -0.00255 -0.00135 -0.00387 -1.51953 D215 -0.63878 0.00030 0.00648 -0.03654 -0.03005 -0.66884 D216 1.37662 0.00025 0.00731 -0.04164 -0.03434 1.34228 D217 -2.90001 0.00015 0.00704 -0.04162 -0.03458 -2.93459 D218 1.46129 0.00002 0.00643 -0.03762 -0.03121 1.43009 D219 -2.80649 -0.00002 0.00725 -0.04272 -0.03550 -2.84199 D220 -0.79994 -0.00012 0.00698 -0.04270 -0.03573 -0.83567 D221 -2.72066 -0.00020 0.00621 -0.03785 -0.03165 -2.75231 D222 -0.70526 -0.00024 0.00703 -0.04296 -0.03594 -0.74119 D223 1.30130 -0.00035 0.00676 -0.04293 -0.03617 1.26512 D224 -2.98417 0.00043 -0.00410 0.03925 0.03519 -2.94898 D225 -0.86049 0.00042 -0.00338 0.03512 0.03170 -0.82879 D226 1.23369 0.00027 -0.00414 0.03685 0.03271 1.26640 D227 -0.97839 0.00072 0.00062 0.01695 0.01757 -0.96082 D228 1.09562 0.00000 -0.00097 0.01147 0.01046 1.10608 D229 -3.09791 0.00006 -0.00050 0.01087 0.01035 -3.08756 D230 -2.99228 0.00050 -0.00036 0.02004 0.01969 -2.97259 D231 -0.91827 -0.00023 -0.00195 0.01455 0.01258 -0.90569 D232 1.17138 -0.00016 -0.00148 0.01395 0.01247 1.18386 D233 1.25094 0.00067 0.00005 0.02137 0.02142 1.27236 D234 -2.95824 -0.00006 -0.00155 0.01588 0.01431 -2.94393 D235 -0.86858 0.00000 -0.00107 0.01528 0.01421 -0.85438 D236 1.14399 -0.00004 -0.00019 -0.01046 -0.01067 1.13332 D237 -1.07348 -0.00016 0.00045 -0.01408 -0.01360 -1.08708 D238 -3.12337 0.00006 0.00030 -0.01068 -0.01039 -3.13376 D239 3.12616 0.00031 0.00623 0.00477 0.01106 3.13722 D240 0.01132 -0.00040 -0.00409 -0.01686 -0.02101 -0.00970 D241 3.12117 0.00002 -0.00059 0.00468 0.00409 3.12526 D242 -1.07314 0.00001 -0.00056 0.00448 0.00392 -1.06922 D243 1.03184 0.00006 -0.00064 0.00515 0.00452 1.03635 Item Value Threshold Converged? Maximum Force 0.004524 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.354676 0.001800 NO RMS Displacement 0.081160 0.001200 NO Predicted change in Energy=-7.085712D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:22:36 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 7.749843 0.183560 -0.316668 2 6 0 5.488381 0.722593 0.132355 3 6 0 5.611440 1.925370 -0.799725 4 6 0 7.015881 2.542781 -0.655390 5 6 0 8.060431 1.475232 -0.508379 6 1 0 4.871632 2.680482 -0.500593 7 1 0 7.196314 3.124075 -1.566845 8 1 0 9.107344 1.754568 -0.547171 9 1 0 5.631722 1.021765 1.179646 10 8 0 6.463659 -0.281645 -0.186680 11 8 0 4.224772 0.141390 -0.048920 12 8 0 5.445717 1.528442 -2.152360 13 1 0 4.563718 1.130538 -2.225551 14 8 0 7.062594 3.489964 0.411355 15 1 0 7.207995 3.004199 1.239245 16 6 0 8.825888 -0.864487 -0.197030 17 8 0 8.601365 -2.102053 -0.677020 18 8 0 9.879979 -0.608710 0.340282 19 6 0 7.530649 -2.401416 -1.591180 20 1 0 7.360007 -1.573339 -2.286539 21 1 0 7.869556 -3.278531 -2.146413 22 1 0 6.609329 -2.630475 -1.052389 23 6 0 2.640609 -0.249091 1.721634 24 6 0 1.244302 -0.788087 -0.210260 25 6 0 1.835158 -2.191431 -0.013192 26 6 0 3.371983 -2.129300 0.214126 27 6 0 3.815361 -0.828589 0.940699 28 1 0 2.317608 -0.991013 2.467461 29 1 0 1.679601 -2.761554 -0.939219 30 1 0 3.592991 -2.979966 0.869063 31 1 0 4.647733 -1.027022 1.618623 32 1 0 1.632987 -0.365901 -1.146429 33 8 0 1.555027 0.081326 0.856049 34 8 0 -0.172146 -0.773092 -0.402746 35 8 0 1.253991 -2.847991 1.103223 36 1 0 0.408238 -3.237647 0.797721 37 8 0 4.074949 -2.303694 -0.999188 38 1 0 4.445546 -1.434313 -1.233353 39 6 0 3.023118 1.040721 2.461370 40 8 0 2.118266 2.017258 2.453010 41 8 0 4.090599 1.140404 3.027018 42 6 0 -2.046392 0.379505 0.536199 43 6 0 -3.738087 -1.015521 -0.451784 44 6 0 -3.335803 -1.970120 0.696440 45 6 0 -1.810560 -2.120884 0.844120 46 6 0 -1.036909 -0.754976 0.748571 47 1 0 -2.681970 0.447255 1.430098 48 1 0 -3.745824 -2.963336 0.461957 49 1 0 -1.649539 -2.554929 1.835175 50 1 0 -0.456094 -0.575773 1.649849 51 1 0 -3.738703 -1.532361 -1.419539 52 8 0 -2.833243 0.072322 -0.616773 53 8 0 -5.024466 -0.564657 -0.135894 54 8 0 -3.811540 -1.500737 1.945226 55 1 0 -4.763751 -1.309949 1.846069 56 8 0 -1.298935 -3.048596 -0.111024 57 1 0 -0.954721 -2.500518 -0.843769 58 6 0 -1.380792 1.738963 0.371576 59 8 0 -1.897490 2.456284 -0.629714 60 8 0 -0.505234 2.138910 1.113502 61 6 0 -1.336188 3.774913 -0.813314 62 1 0 -1.876765 4.198812 -1.659183 63 1 0 -1.481572 4.376261 0.087140 64 1 0 -0.268382 3.700831 -1.032285 65 6 0 -7.368287 -0.266804 -0.647759 66 6 0 -6.917761 1.786251 0.551696 67 6 0 -5.794920 2.232646 -0.420938 68 6 0 -5.689219 1.285883 -1.627768 69 6 0 -5.912798 -0.165084 -1.189296 70 1 0 -8.014819 -0.543756 -1.485922 71 1 0 -4.837813 2.238434 0.120974 72 1 0 -6.519338 1.539920 -2.297528 73 1 0 -5.782469 -0.844789 -2.042189 74 1 0 -6.505058 1.192077 1.371269 75 8 0 -7.871940 0.965427 -0.166131 76 8 0 -7.591959 2.853784 1.097676 77 1 0 -7.614001 3.550662 0.416391 78 8 0 -6.102467 3.548844 -0.871589 79 1 0 -5.496831 3.743509 -1.604768 80 8 0 -4.511270 1.516561 -2.376415 81 1 0 -3.742328 1.293756 -1.814128 82 6 0 -7.479194 -1.363096 0.422445 83 8 0 -7.892517 -2.519162 -0.127804 84 8 0 -7.238069 -1.223129 1.603426 85 1 0 1.335841 1.784137 1.904672 86 6 0 -8.029633 -3.629205 0.781414 87 1 0 -8.383647 -4.461328 0.172510 88 1 0 -7.066312 -3.867846 1.240803 89 1 0 -8.750314 -3.387831 1.566592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1358263 0.0224175 0.0207798 Leave Link 202 at Thu Mar 27 06:22:37 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 7749.4721394998 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:22:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:22:39 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:22:39 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.001314 0.001036 0.000196 Rot= 1.000000 -0.000691 0.000295 0.000245 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= -2856.86460169455 Leave Link 401 at Thu Mar 27 06:22:45 2014, MaxMem= 1048576000 cpu: 43.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94761402042 DIIS: error= 2.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94761402042 IErMin= 1 ErrMin= 2.53D-03 ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.373 Goal= None Shift= 0.000 GapD= 1.373 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.28D-04 MaxDP=1.49D-02 OVMax= 1.96D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.28D-04 CP: 1.00D+00 E= -2856.97014378366 Delta-E= -0.022529763244 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97014378366 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: -0.593D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.591D-01 0.106D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=2.69D-03 DE=-2.25D-02 OVMax= 3.23D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.72D-05 CP: 1.00D+00 1.07D+00 E= -2856.97016556757 Delta-E= -0.000021783902 Rises=F Damp=F DIIS: error= 5.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97016556757 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 2.25D-04 IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01 Coeff-Com: -0.469D-01 0.639D+00 0.408D+00 Coeff-En: 0.000D+00 0.472D+00 0.528D+00 Coeff: -0.143D-01 0.523D+00 0.491D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=3.55D-03 DE=-2.18D-05 OVMax= 3.73D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.48D-05 CP: 1.00D+00 1.08D+00 3.25D-01 E= -2856.97037164612 Delta-E= -0.000206078552 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97037164612 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.25D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: -0.164D-01 0.187D+00 0.342D+00 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.258D+00 0.742D+00 Coeff: -0.164D-01 0.186D+00 0.342D+00 0.488D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.52D-03 DE=-2.06D-04 OVMax= 1.82D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.91D-06 CP: 1.00D+00 1.08D+00 5.16D-01 5.71D-01 E= -2856.97044582809 Delta-E= -0.000074181975 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97044582809 IErMin= 5 ErrMin= 5.56D-05 ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-06 BMatP= 1.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-02 0.565D-01 0.182D+00 0.320D+00 0.448D+00 Coeff: -0.582D-02 0.565D-01 0.182D+00 0.320D+00 0.448D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=2.55D-04 DE=-7.42D-05 OVMax= 3.87D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97017934586 Delta-E= 0.000266482231 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97017934586 IErMin= 1 ErrMin= 7.31D-05 ErrMax= 7.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-06 BMatP= 7.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=2.55D-04 DE= 2.66D-04 OVMax= 2.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.97018584854 Delta-E= -0.000006502676 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97018584854 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-07 BMatP= 7.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-01 0.900D+00 Coeff: 0.998D-01 0.900D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=2.67D-04 DE=-6.50D-06 OVMax= 2.79D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.01D+00 E= -2856.97018490658 Delta-E= 0.000000941955 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97018584854 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 6.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-02 0.638D+00 0.368D+00 Coeff: -0.566D-02 0.638D+00 0.368D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.95D-04 DE= 9.42D-07 OVMax= 2.07D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.45D-07 CP: 1.00D+00 1.01D+00 3.78D-01 E= -2856.97018630770 Delta-E= -0.000001401118 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97018630770 IErMin= 4 ErrMin= 4.07D-06 ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 6.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-02 0.379D+00 0.229D+00 0.397D+00 Coeff: -0.555D-02 0.379D+00 0.229D+00 0.397D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=2.21D-05 DE=-1.40D-06 OVMax= 2.64D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.01D+00 3.83D-01 5.80D-01 E= -2856.97018632863 Delta-E= -0.000000020924 Rises=F Damp=F DIIS: error= 6.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97018632863 IErMin= 5 ErrMin= 6.35D-07 ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.122D+00 0.759D-01 0.202D+00 0.603D+00 Coeff: -0.214D-02 0.122D+00 0.759D-01 0.202D+00 0.603D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=3.10D-06 DE=-2.09D-08 OVMax= 4.81D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.71D-08 CP: 1.00D+00 1.01D+00 3.85D-01 6.10D-01 7.88D-01 E= -2856.97018632919 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97018632919 IErMin= 6 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-03 0.212D-01 0.139D-01 0.572D-01 0.292D+00 0.616D+00 Coeff: -0.487D-03 0.212D-01 0.139D-01 0.572D-01 0.292D+00 0.616D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.90D-06 DE=-5.64D-10 OVMax= 3.95D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.01D+00 3.85D-01 6.16D-01 8.32D-01 CP: 7.61D-01 E= -2856.97018632954 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97018632954 IErMin= 7 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-04-0.289D-02-0.139D-02 0.846D-02 0.979D-01 0.374D+00 Coeff-Com: 0.524D+00 Coeff: -0.214D-04-0.289D-02-0.139D-02 0.846D-02 0.979D-01 0.374D+00 Coeff: 0.524D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=1.07D-06 DE=-3.53D-10 OVMax= 2.01D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.09D-09 CP: 1.00D+00 1.01D+00 3.85D-01 6.19D-01 8.36D-01 CP: 7.99D-01 5.78D-01 E= -2856.97018632962 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97018632962 IErMin= 8 ErrMin= 4.06D-08 ErrMax= 4.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 2.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-04-0.382D-02-0.221D-02-0.394D-03 0.321D-01 0.173D+00 Coeff-Com: 0.329D+00 0.473D+00 Coeff: 0.326D-04-0.382D-02-0.221D-02-0.394D-03 0.321D-01 0.173D+00 Coeff: 0.329D+00 0.473D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.19D-09 MaxDP=2.81D-07 DE=-7.46D-11 OVMax= 6.03D-07 SCF Done: E(RB3LYP) = -2856.97018633 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0087 KE= 2.832462348280D+03 PE=-2.218898803597D+04 EE= 8.750083361860D+03 Leave Link 502 at Thu Mar 27 06:26:01 2014, MaxMem= 1048576000 cpu: 1566.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:26:02 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:26:02 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 Thu Mar 27 06:26:56 2014, MaxMem= 1048576000 cpu: 432.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.81868014D+00-1.21312702D+00-2.20941962D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000717524 0.000618873 -0.000847901 2 6 0.001316540 0.000922200 0.001185550 3 6 -0.000076639 0.000242213 -0.000049085 4 6 0.000095776 -0.000177405 -0.000529597 5 6 0.000067883 0.000144727 0.000242027 6 1 0.000141151 -0.000279200 0.000141769 7 1 -0.000000602 -0.000273486 0.000272497 8 1 -0.000185034 -0.000177787 -0.000004316 9 1 -0.000269852 -0.000284542 -0.000767726 10 8 -0.000354350 0.000508083 0.000691796 11 8 0.000324285 -0.001038497 -0.000709910 12 8 -0.000023975 -0.000329864 -0.000431530 13 1 -0.000076403 0.000319125 -0.000032520 14 8 -0.000452400 0.000290215 0.000337371 15 1 0.000280975 -0.000041617 -0.000030356 16 6 -0.000172650 -0.000508349 0.002231910 17 8 -0.000038239 -0.000174988 0.000163343 18 8 -0.000201485 0.000182497 -0.001251206 19 6 0.000182422 -0.000418043 -0.000833887 20 1 -0.000270976 -0.000629656 0.000228100 21 1 -0.000096499 0.000244970 0.000082559 22 1 0.000301506 -0.000005116 -0.000878608 23 6 -0.000884652 -0.000697997 0.001328080 24 6 -0.000408223 -0.000335415 0.000212207 25 6 0.000067681 -0.000798628 -0.000600902 26 6 -0.000149776 -0.000519907 -0.000501069 27 6 0.000512618 0.001235169 0.000678779 28 1 0.000095382 -0.000002742 -0.000358114 29 1 -0.000153938 0.000285380 0.000508100 30 1 -0.000043150 0.000372081 -0.000288415 31 1 -0.000286759 -0.000135797 -0.000266805 32 1 -0.000193022 0.000124453 0.000186062 33 8 -0.000136653 -0.000186413 -0.001001489 34 8 0.000411537 0.001576242 0.000824575 35 8 -0.001467420 -0.000042537 0.000466110 36 1 0.000857019 0.001352955 -0.000632204 37 8 0.000004478 -0.000429527 -0.000489578 38 1 0.000263054 0.000175403 0.000522945 39 6 0.000352360 0.000591592 -0.001125181 40 8 -0.000085878 0.000375380 0.000830348 41 8 -0.000683200 0.000091465 0.000879433 42 6 -0.000132036 0.000455410 0.000445602 43 6 0.000901977 -0.000393475 -0.000319911 44 6 0.000258766 -0.000156778 -0.000703895 45 6 0.000693922 -0.000857391 -0.000094331 46 6 0.000831695 -0.000011034 -0.000907846 47 1 0.000190036 -0.000211819 -0.000538616 48 1 0.000022698 0.000242465 0.000215966 49 1 0.000031887 -0.000093251 -0.000525446 50 1 0.000094027 0.000353819 0.000053913 51 1 -0.000188404 0.000020049 0.000377502 52 8 -0.000147154 -0.000440399 0.000289222 53 8 -0.000864568 -0.000621859 0.001151206 54 8 -0.000802499 -0.000225182 0.000491879 55 1 0.000524153 0.000173231 0.000027255 56 8 -0.000856821 -0.000454210 0.000193096 57 1 0.000414948 -0.000483200 0.000926165 58 6 0.002332775 -0.000304445 -0.000707417 59 8 -0.000375908 0.000367265 0.000187045 60 8 -0.000878267 -0.000278074 0.000121120 61 6 0.000021740 0.000007995 -0.000028691 62 1 0.000189856 -0.000054072 0.000264459 63 1 0.000026540 -0.000093926 -0.000256429 64 1 -0.000249240 0.000057936 0.000072055 65 6 -0.000517294 0.000901597 0.000703097 66 6 -0.000190675 -0.000837841 0.000585890 67 6 0.000641960 0.000620544 -0.000415486 68 6 -0.000329796 0.000076014 0.000236479 69 6 -0.000249411 0.000124465 -0.001577573 70 1 -0.000182091 0.000174697 0.000596004 71 1 -0.000459334 -0.000001771 -0.000149453 72 1 0.000465838 -0.000106745 0.000062216 73 1 0.000163550 0.000150182 0.000420967 74 1 -0.000432503 0.000206677 -0.000376913 75 8 0.000840533 -0.000668116 -0.000718844 76 8 0.000174952 0.000324200 0.000181862 77 1 -0.000097029 -0.000154244 0.000050781 78 8 0.000310488 0.000164045 0.000572259 79 1 -0.000124868 -0.000459345 -0.000722727 80 8 0.000137614 0.000289887 -0.000429637 81 1 -0.000232183 0.000358023 0.000442850 82 6 -0.001504408 0.000278540 0.001669464 83 8 0.000852769 -0.000388636 -0.000580791 84 8 0.000537210 -0.000099256 -0.001452315 85 1 0.000173970 -0.000162220 -0.000137729 86 6 0.000097123 -0.000017600 -0.000102609 87 1 0.000121773 0.000159012 0.000244431 88 1 -0.000270923 -0.000039647 -0.000034875 89 1 0.000187242 -0.000057028 -0.000184412 ------------------------------------------------------------------- Cartesian Forces: Max 0.002332775 RMS 0.000556553 Leave Link 716 at Thu Mar 27 06:26:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004061042 RMS 0.000571910 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 = .57191D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -5.09D-04 DEPred=-7.09D-04 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 5.0454D-01 1.2065D+00 Trust test= 7.18D-01 RLast= 4.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00188 0.00307 0.00314 0.00399 0.00493 Eigenvalues --- 0.00508 0.00529 0.00576 0.00669 0.00806 Eigenvalues --- 0.00851 0.00955 0.00995 0.01037 0.01083 Eigenvalues --- 0.01112 0.01212 0.01272 0.01286 0.01302 Eigenvalues --- 0.01356 0.01384 0.01411 0.01450 0.01484 Eigenvalues --- 0.01485 0.01499 0.01508 0.01536 0.01556 Eigenvalues --- 0.01571 0.01583 0.01674 0.01771 0.01858 Eigenvalues --- 0.01999 0.02157 0.02215 0.02263 0.02288 Eigenvalues --- 0.02591 0.02729 0.02926 0.03083 0.03166 Eigenvalues --- 0.03320 0.03396 0.03615 0.04166 0.04278 Eigenvalues --- 0.04325 0.04402 0.04433 0.04535 0.04573 Eigenvalues --- 0.04677 0.04733 0.04806 0.04868 0.04901 Eigenvalues --- 0.04975 0.05048 0.05072 0.05142 0.05162 Eigenvalues --- 0.05198 0.05269 0.05532 0.05569 0.05652 Eigenvalues --- 0.05725 0.05910 0.06053 0.06211 0.06264 Eigenvalues --- 0.06303 0.06389 0.06522 0.06625 0.06677 Eigenvalues --- 0.06724 0.06811 0.06849 0.06890 0.07111 Eigenvalues --- 0.07181 0.07256 0.07509 0.07573 0.07716 Eigenvalues --- 0.08024 0.08252 0.08488 0.09171 0.09339 Eigenvalues --- 0.09428 0.09648 0.10119 0.10250 0.10269 Eigenvalues --- 0.10374 0.10688 0.10725 0.10749 0.11002 Eigenvalues --- 0.11565 0.12059 0.12114 0.13409 0.13711 Eigenvalues --- 0.13906 0.15082 0.15684 0.15729 0.15808 Eigenvalues --- 0.15959 0.15976 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16028 0.16034 Eigenvalues --- 0.16081 0.16157 0.16364 0.16475 0.16586 Eigenvalues --- 0.17157 0.17278 0.17391 0.17822 0.18179 Eigenvalues --- 0.18688 0.19195 0.19360 0.19418 0.19544 Eigenvalues --- 0.19726 0.19969 0.20235 0.20706 0.20842 Eigenvalues --- 0.21637 0.23138 0.23547 0.23809 0.24834 Eigenvalues --- 0.24914 0.24950 0.24989 0.24994 0.24998 Eigenvalues --- 0.25000 0.25026 0.25146 0.25361 0.25478 Eigenvalues --- 0.25784 0.26093 0.26203 0.26653 0.27054 Eigenvalues --- 0.27119 0.27428 0.27546 0.27621 0.27695 Eigenvalues --- 0.27728 0.28032 0.28200 0.28559 0.28574 Eigenvalues --- 0.29935 0.30270 0.30371 0.30426 0.30564 Eigenvalues --- 0.30583 0.30617 0.30658 0.30713 0.30784 Eigenvalues --- 0.30827 0.30882 0.30906 0.30990 0.31064 Eigenvalues --- 0.31067 0.31125 0.31155 0.31281 0.31359 Eigenvalues --- 0.31543 0.31637 0.31714 0.31771 0.31866 Eigenvalues --- 0.31926 0.31933 0.31944 0.31955 0.32180 Eigenvalues --- 0.32825 0.33434 0.34051 0.37448 0.37915 Eigenvalues --- 0.38785 0.38889 0.39620 0.40438 0.40642 Eigenvalues --- 0.40807 0.40958 0.41142 0.41232 0.41453 Eigenvalues --- 0.41721 0.41752 0.42422 0.43022 0.43072 Eigenvalues --- 0.43146 0.43205 0.43316 0.43513 0.43803 Eigenvalues --- 0.44393 0.44625 0.45904 0.47261 0.49692 Eigenvalues --- 0.51794 0.52357 0.52638 0.53079 0.53119 Eigenvalues --- 0.53424 0.53489 0.53749 0.53984 0.54103 Eigenvalues --- 0.54135 0.54236 0.54318 0.54727 0.58987 Eigenvalues --- 0.65823 0.80158 0.88273 0.90117 0.90366 Eigenvalues --- 0.93561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.63738924D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 7.62D-04 SmlDif= 1.00D-05 RMS Error= 0.1782881506D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.67494 0.04274 0.28232 Iteration 1 RMS(Cart)= 0.09140084 RMS(Int)= 0.00188094 Iteration 2 RMS(Cart)= 0.00433468 RMS(Int)= 0.00004257 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00004244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004244 ITry= 1 IFail=0 DXMaxC= 7.54D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53648 0.00005 0.00000 -0.00060 -0.00059 2.53589 R2 2.59628 -0.00107 -0.00006 -0.00170 -0.00175 2.59453 R3 2.84753 0.00067 0.00089 -0.00427 -0.00339 2.84414 R4 2.88491 -0.00013 -0.00036 0.00046 0.00009 2.88500 R5 2.07601 -0.00084 -0.00132 -0.00021 -0.00153 2.07447 R6 2.71322 -0.00083 -0.00096 0.00017 -0.00079 2.71242 R7 2.65058 -0.00041 -0.00041 -0.00099 -0.00140 2.64919 R8 2.91195 -0.00027 0.00035 -0.00160 -0.00125 2.91070 R9 2.07611 -0.00025 -0.00053 -0.00077 -0.00130 2.07481 R10 2.68224 0.00046 0.00018 0.00044 0.00062 2.68286 R11 2.83608 0.00001 0.00040 -0.00167 -0.00127 2.83481 R12 2.07113 -0.00037 -0.00082 -0.00073 -0.00154 2.06959 R13 2.69727 0.00039 -0.00057 0.00212 0.00155 2.69882 R14 2.04890 -0.00022 -0.00049 -0.00047 -0.00096 2.04794 R15 2.73052 -0.00004 0.00014 0.00100 0.00114 2.73166 R16 1.83372 -0.00006 0.00002 -0.00007 -0.00005 1.83367 R17 1.83460 0.00003 0.00023 -0.00025 -0.00002 1.83458 R18 2.54403 0.00131 0.00036 -0.00080 -0.00044 2.54359 R19 2.28745 -0.00069 -0.00049 0.00050 0.00001 2.28746 R20 2.71998 0.00096 0.00031 0.00047 0.00077 2.72076 R21 2.06867 -0.00058 -0.00076 -0.00090 -0.00166 2.06701 R22 2.06359 -0.00027 -0.00076 -0.00057 -0.00132 2.06226 R23 2.06283 -0.00069 -0.00092 -0.00092 -0.00185 2.06098 R24 2.88189 0.00119 -0.00001 0.00216 0.00213 2.88403 R25 2.07959 -0.00027 -0.00049 -0.00129 -0.00178 2.07781 R26 2.69702 -0.00003 0.00016 -0.00025 -0.00010 2.69691 R27 2.90129 0.00092 0.00149 -0.00178 -0.00029 2.90100 R28 2.90140 -0.00157 -0.00001 -0.00304 -0.00304 2.89836 R29 2.07503 -0.00018 -0.00055 -0.00058 -0.00113 2.07390 R30 2.66541 -0.00083 0.00140 -0.00477 -0.00338 2.66203 R31 2.70145 -0.00245 -0.00300 0.00684 0.00384 2.70529 R32 2.93812 -0.00057 -0.00080 0.00065 -0.00012 2.93800 R33 2.07592 -0.00056 -0.00061 -0.00102 -0.00164 2.07428 R34 2.68262 -0.00049 -0.00021 -0.00266 -0.00287 2.67975 R35 2.93750 0.00073 0.00011 0.00105 0.00117 2.93867 R36 2.07131 -0.00047 -0.00109 -0.00059 -0.00167 2.06964 R37 2.67027 0.00013 -0.00034 -0.00023 -0.00056 2.66971 R38 2.06301 -0.00036 -0.00088 -0.00071 -0.00159 2.06142 R39 2.72125 -0.00140 0.00040 -0.00179 -0.00139 2.71986 R40 1.85199 -0.00108 0.00010 -0.00064 -0.00054 1.85145 R41 1.83994 0.00013 0.00000 0.00004 0.00004 1.83997 R42 2.51586 0.00010 -0.00022 0.00013 -0.00009 2.51577 R43 2.29071 -0.00018 -0.00024 -0.00025 -0.00048 2.29023 R44 1.85848 -0.00002 -0.00001 0.00012 0.00011 1.85860 R45 2.89764 -0.00116 -0.00116 -0.00059 -0.00173 2.89590 R46 2.07664 -0.00056 -0.00059 -0.00162 -0.00220 2.07444 R47 2.70095 -0.00002 -0.00063 0.00120 0.00058 2.70153 R48 2.87726 0.00023 -0.00081 0.00014 -0.00067 2.87659 R49 2.92237 0.00005 0.00163 -0.00367 -0.00206 2.92031 R50 2.07326 -0.00034 -0.00088 -0.00002 -0.00090 2.07236 R51 2.69202 0.00030 0.00017 0.00031 0.00047 2.69249 R52 2.64416 0.00098 -0.00058 0.00192 0.00134 2.64550 R53 2.90975 0.00012 0.00167 -0.00488 -0.00322 2.90653 R54 2.07834 -0.00027 -0.00079 -0.00015 -0.00094 2.07739 R55 2.67656 0.00054 0.00030 -0.00010 0.00020 2.67675 R56 2.97196 0.00140 0.00069 0.00546 0.00617 2.97813 R57 2.06708 -0.00043 -0.00097 -0.00080 -0.00176 2.06532 R58 2.69557 -0.00030 -0.00070 0.00101 0.00031 2.69587 R59 2.05430 0.00015 -0.00002 -0.00135 -0.00138 2.05292 R60 2.71125 0.00100 -0.00172 0.00639 0.00466 2.71591 R61 1.84472 -0.00048 0.00058 -0.00243 -0.00184 1.84288 R62 1.84748 -0.00082 0.00000 -0.00062 -0.00062 1.84686 R63 2.52412 0.00014 -0.00059 0.00163 0.00104 2.52516 R64 2.29663 -0.00065 -0.00035 -0.00047 -0.00082 2.29581 R65 2.73035 -0.00009 0.00012 -0.00027 -0.00015 2.73020 R66 2.05920 -0.00032 -0.00072 -0.00089 -0.00161 2.05759 R67 2.06454 -0.00027 -0.00054 -0.00085 -0.00140 2.06315 R68 2.06460 -0.00026 -0.00059 -0.00076 -0.00135 2.06325 R69 2.94097 0.00009 -0.00025 0.00017 -0.00008 2.94089 R70 2.06769 -0.00039 -0.00102 -0.00002 -0.00104 2.06666 R71 2.67517 -0.00098 0.00052 -0.00394 -0.00343 2.67174 R72 2.90274 -0.00016 0.00073 -0.00397 -0.00324 2.89950 R73 2.93124 0.00061 -0.00087 0.00395 0.00310 2.93434 R74 2.06583 -0.00056 -0.00113 -0.00028 -0.00141 2.06442 R75 2.73814 -0.00002 0.00009 0.00010 0.00017 2.73831 R76 2.59950 0.00018 0.00013 -0.00082 -0.00069 2.59881 R77 2.90549 -0.00047 0.00148 -0.00472 -0.00322 2.90227 R78 2.07849 -0.00048 -0.00060 -0.00032 -0.00093 2.07756 R79 2.69248 -0.00027 0.00006 -0.00052 -0.00046 2.69202 R80 2.89539 0.00041 0.00064 -0.00076 -0.00014 2.89525 R81 2.07200 -0.00042 -0.00093 -0.00061 -0.00154 2.07046 R82 2.67331 0.00002 -0.00047 0.00106 0.00059 2.67390 R83 2.07562 -0.00040 -0.00061 -0.00071 -0.00132 2.07430 R84 1.84214 -0.00014 0.00019 -0.00092 -0.00073 1.84141 R85 1.83434 0.00038 -0.00006 0.00111 0.00105 1.83538 R86 1.84873 -0.00001 -0.00007 0.00039 0.00033 1.84905 R87 2.54244 0.00027 -0.00089 0.00257 0.00168 2.54411 R88 2.29308 -0.00132 0.00040 -0.00263 -0.00223 2.29085 R89 2.72388 -0.00008 0.00041 -0.00122 -0.00081 2.72307 R90 2.06017 -0.00030 -0.00071 -0.00078 -0.00149 2.05868 R91 2.06662 -0.00024 -0.00063 -0.00050 -0.00113 2.06549 R92 2.06504 -0.00027 -0.00064 -0.00066 -0.00130 2.06373 A1 2.16034 -0.00003 -0.00174 0.00580 0.00406 2.16440 A2 2.11229 -0.00005 -0.00058 0.00024 -0.00033 2.11196 A3 2.01031 0.00008 0.00220 -0.00600 -0.00379 2.00651 A4 1.93582 -0.00018 0.00135 -0.00060 0.00075 1.93657 A5 1.93975 0.00028 -0.00055 -0.00032 -0.00089 1.93886 A6 1.89671 0.00070 0.00107 -0.00062 0.00045 1.89716 A7 1.88986 0.00042 0.00133 0.00332 0.00465 1.89451 A8 1.93221 0.00019 0.00059 0.00121 0.00181 1.93402 A9 1.86858 -0.00144 -0.00400 -0.00305 -0.00704 1.86154 A10 1.90917 -0.00041 -0.00096 -0.00181 -0.00278 1.90639 A11 1.89758 -0.00007 0.00010 -0.00056 -0.00045 1.89713 A12 1.93061 0.00035 0.00057 0.00150 0.00207 1.93269 A13 1.88899 0.00022 -0.00010 0.00065 0.00055 1.88954 A14 1.88360 -0.00001 0.00004 0.00184 0.00188 1.88547 A15 1.95310 -0.00009 0.00031 -0.00167 -0.00136 1.95174 A16 1.93747 -0.00019 0.00036 -0.00321 -0.00287 1.93460 A17 1.85945 -0.00002 -0.00160 0.00570 0.00410 1.86355 A18 1.94520 0.00002 0.00196 -0.00568 -0.00372 1.94148 A19 1.92213 0.00000 -0.00046 0.00141 0.00096 1.92309 A20 1.95633 0.00018 -0.00006 0.00004 -0.00002 1.95631 A21 1.83815 0.00002 -0.00035 0.00246 0.00210 1.84025 A22 2.13822 0.00002 0.00118 -0.00444 -0.00326 2.13496 A23 2.06743 -0.00013 -0.00009 -0.00025 -0.00034 2.06709 A24 2.07748 0.00011 -0.00109 0.00474 0.00365 2.08113 A25 2.00435 0.00004 -0.00207 0.00345 0.00136 2.00571 A26 2.03187 -0.00003 -0.00081 0.00157 0.00076 2.03263 A27 1.86782 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-0.02687 -0.01986 -0.63741 D137 -2.74802 0.00008 0.00692 -0.02624 -0.01932 -2.76735 D138 -0.60696 -0.00013 0.00573 -0.02318 -0.01747 -0.62443 D139 -2.67518 -0.00010 0.00581 -0.02694 -0.02113 -2.69631 D140 1.47753 0.00003 0.00573 -0.02631 -0.02059 1.45694 D141 -2.73729 -0.00045 0.00565 -0.02056 -0.01493 -2.75223 D142 1.47768 -0.00042 0.00573 -0.02432 -0.01860 1.45908 D143 -0.65280 -0.00029 0.00564 -0.02370 -0.01806 -0.67086 D144 -0.38256 -0.00018 0.00027 0.00658 0.00683 -0.37573 D145 -2.50453 -0.00019 -0.00115 0.00661 0.00545 -2.49908 D146 1.69146 -0.00016 -0.00002 0.00322 0.00318 1.69464 D147 -2.66651 -0.00023 0.00604 -0.04384 -0.03780 -2.70431 D148 -0.56157 -0.00047 0.00577 -0.04186 -0.03609 -0.59766 D149 1.46696 -0.00034 0.00516 -0.03844 -0.03327 1.43369 D150 0.76913 0.00010 -0.01488 0.03888 0.02400 0.79312 D151 2.85457 0.00003 -0.01771 0.04331 0.02561 2.88018 D152 -1.40689 -0.00072 -0.01890 0.03608 0.01718 -1.38971 D153 2.83787 0.00023 -0.01406 0.04058 0.02652 2.86438 D154 -1.35988 0.00016 -0.01688 0.04501 0.02813 -1.33174 D155 0.66185 -0.00060 -0.01808 0.03779 0.01970 0.68155 D156 -1.36477 0.00011 -0.01497 0.04103 0.02604 -1.33873 D157 0.72067 0.00004 -0.01780 0.04546 0.02766 0.74833 D158 2.74239 -0.00072 -0.01899 0.03823 0.01923 2.76162 D159 0.88907 -0.00023 0.00815 -0.04099 -0.03283 0.85624 D160 3.04109 -0.00004 0.01011 -0.04778 -0.03767 3.00342 D161 -1.20418 -0.00020 0.00808 -0.04253 -0.03445 -1.23863 D162 -2.03475 0.00038 0.01727 -0.04006 -0.02280 -2.05755 D163 0.00522 -0.00009 0.01650 -0.03616 -0.01965 -0.01442 D164 2.12510 0.00001 0.01707 -0.04591 -0.02881 2.09629 D165 2.19673 0.00046 0.02177 -0.04639 -0.02464 2.17209 D166 -2.04648 -0.00001 0.02100 -0.04250 -0.02149 -2.06796 D167 0.07340 0.00009 0.02158 -0.05224 -0.03065 0.04275 D168 0.14531 0.00052 0.02125 -0.04422 -0.02299 0.12232 D169 2.18529 0.00005 0.02049 -0.04032 -0.01984 2.16545 D170 -1.97801 0.00015 0.02106 -0.05007 -0.02901 -2.00702 D171 1.71375 0.00042 0.00205 0.04890 0.05094 1.76470 D172 -0.49174 0.00071 -0.00160 0.05420 0.05258 -0.43917 D173 -2.56347 0.00025 -0.00150 0.05021 0.04873 -2.51474 D174 2.75327 -0.00068 -0.02176 0.03370 0.01196 2.76523 D175 -1.46759 -0.00075 -0.02042 0.02722 0.00678 -1.46082 D176 0.67244 -0.00044 -0.02112 0.03943 0.01830 0.69075 D177 3.11013 -0.00032 0.00172 -0.01396 -0.01228 3.09785 D178 0.01499 0.00027 -0.00171 0.01266 0.01100 0.02598 D179 -3.13934 -0.00001 0.00055 -0.00268 -0.00213 -3.14148 D180 -1.04872 -0.00004 0.00061 -0.00309 -0.00248 -1.05120 D181 1.05975 -0.00004 0.00033 -0.00210 -0.00177 1.05798 D182 -2.57421 0.00039 -0.01168 0.03301 0.02135 -2.55286 D183 1.58898 -0.00010 -0.00991 0.02647 0.01655 1.60553 D184 -0.50449 -0.00012 -0.01154 0.02614 0.01461 -0.48988 D185 1.67672 0.00042 -0.01094 0.02476 0.01384 1.69056 D186 -0.44327 -0.00006 -0.00918 0.01822 0.00903 -0.43424 D187 -2.53675 -0.00009 -0.01080 0.01789 0.00710 -2.52965 D188 -0.51439 -0.00003 -0.01093 0.02707 0.01613 -0.49826 D189 -2.63439 -0.00051 -0.00917 0.02053 0.01132 -2.62306 D190 1.55532 -0.00053 -0.01080 0.02019 0.00939 1.56471 D191 -0.67437 0.00025 0.00885 -0.01825 -0.00940 -0.68377 D192 -2.72618 -0.00020 0.00936 -0.02619 -0.01684 -2.74301 D193 1.51565 -0.00057 0.01180 -0.03616 -0.02439 1.49126 D194 -1.65796 0.00080 -0.04519 0.18219 0.13695 -1.52101 D195 1.48906 -0.00030 -0.04301 0.12434 0.08139 1.57045 D196 0.39688 0.00067 -0.04409 0.17762 0.13349 0.53036 D197 -2.73928 -0.00043 -0.04191 0.11978 0.07792 -2.66136 D198 2.41267 0.00086 -0.04651 0.18976 0.14318 2.55585 D199 -0.72349 -0.00025 -0.04434 0.13191 0.08762 -0.63587 D200 1.68467 -0.00004 -0.01796 0.03199 0.01406 1.69873 D201 -0.41902 0.00005 -0.01732 0.03201 0.01470 -0.40432 D202 -2.49786 -0.00023 -0.01673 0.02820 0.01149 -2.48637 D203 -0.39235 0.00002 -0.01739 0.03167 0.01430 -0.37805 D204 -2.49605 0.00010 -0.01674 0.03169 0.01494 -2.48111 D205 1.70830 -0.00018 -0.01615 0.02788 0.01173 1.72003 D206 -2.48938 -0.00008 -0.01762 0.03183 0.01422 -2.47516 D207 1.69011 0.00000 -0.01698 0.03185 0.01487 1.70498 D208 -0.38873 -0.00028 -0.01639 0.02804 0.01166 -0.37708 D209 1.13420 -0.00014 0.00464 -0.00722 -0.00251 1.13169 D210 -0.96973 -0.00019 0.00522 -0.00929 -0.00404 -0.97377 D211 -3.00872 -0.00009 0.00421 -0.00725 -0.00300 -3.01172 D212 0.58700 0.00006 -0.00282 -0.00813 -0.01092 0.57608 D213 2.72273 0.00012 -0.00267 -0.00638 -0.00904 2.71368 D214 -1.51953 0.00004 -0.00184 -0.00809 -0.00998 -1.52951 D215 -0.66884 0.00037 0.01766 -0.03229 -0.01463 -0.68347 D216 1.34228 0.00022 0.02005 -0.03945 -0.01938 1.32289 D217 -2.93459 -0.00006 0.01980 -0.04286 -0.02305 -2.95764 D218 1.43009 0.00025 0.01796 -0.03363 -0.01565 1.41443 D219 -2.84199 0.00010 0.02036 -0.04079 -0.02041 -2.86239 D220 -0.83567 -0.00018 0.02011 -0.04420 -0.02408 -0.85975 D221 -2.75231 0.00006 0.01784 -0.03597 -0.01814 -2.77045 D222 -0.74119 -0.00009 0.02023 -0.04313 -0.02290 -0.76409 D223 1.26512 -0.00037 0.01998 -0.04655 -0.02657 1.23856 D224 -2.94898 0.00050 -0.01643 0.07001 0.05353 -2.89545 D225 -0.82879 0.00049 -0.01441 0.06624 0.05187 -0.77692 D226 1.26640 0.00028 -0.01566 0.06563 0.04997 1.31637 D227 -0.96082 0.00027 -0.00495 0.01897 0.01406 -0.94676 D228 1.10608 -0.00022 -0.00458 0.00806 0.00351 1.10959 D229 -3.08756 0.00000 -0.00397 0.00780 0.00384 -3.08372 D230 -2.97259 0.00013 -0.00683 0.02177 0.01494 -2.95765 D231 -0.90569 -0.00036 -0.00647 0.01085 0.00440 -0.90129 D232 1.18386 -0.00015 -0.00585 0.01060 0.00473 1.18858 D233 1.27236 -0.00001 -0.00690 0.02521 0.01834 1.29070 D234 -2.94393 -0.00051 -0.00653 0.01430 0.00780 -2.93613 D235 -0.85438 -0.00029 -0.00592 0.01404 0.00813 -0.84625 D236 1.13332 -0.00017 0.00324 -0.02715 -0.02389 1.10943 D237 -1.08708 -0.00034 0.00496 -0.03492 -0.02999 -1.11707 D238 -3.13376 -0.00033 0.00374 -0.02896 -0.02521 3.12422 D239 3.13722 -0.00062 0.00398 -0.03854 -0.03470 3.10252 D240 -0.00970 0.00047 0.00186 0.01814 0.02014 0.01044 D241 3.12526 0.00000 -0.00205 0.00672 0.00467 3.12993 D242 -1.06922 0.00003 -0.00195 0.00674 0.00479 -1.06444 D243 1.03635 0.00000 -0.00224 0.00728 0.00504 1.04139 Item Value Threshold Converged? Maximum Force 0.004061 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.753953 0.001800 NO RMS Displacement 0.092055 0.001200 NO Predicted change in Energy=-7.847439D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:26:57 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.737478 0.117513 -0.305171 2 6 0 5.501118 0.708844 0.199718 3 6 0 5.651769 1.932163 -0.701133 4 6 0 7.072507 2.505969 -0.543988 5 6 0 8.086828 1.404045 -0.458752 6 1 0 4.933899 2.697593 -0.378243 7 1 0 7.262048 3.126656 -1.426167 8 1 0 9.140852 1.649074 -0.517506 9 1 0 5.657320 0.975329 1.253129 10 8 0 6.442621 -0.314216 -0.156872 11 8 0 4.223758 0.164002 0.007911 12 8 0 5.468974 1.578439 -2.063863 13 1 0 4.570120 1.222552 -2.147278 14 8 0 7.150873 3.395418 0.570625 15 1 0 7.323814 2.867647 1.366890 16 6 0 8.779188 -0.967313 -0.248733 17 8 0 8.505438 -2.164586 -0.799493 18 8 0 9.848305 -0.769254 0.283247 19 6 0 7.459972 -2.345718 -1.772689 20 1 0 7.348040 -1.459841 -2.404453 21 1 0 7.782640 -3.189371 -2.385126 22 1 0 6.509632 -2.574606 -1.289029 23 6 0 2.589760 -0.228005 1.737627 24 6 0 1.230425 -0.767698 -0.220130 25 6 0 1.819505 -2.167751 -0.007488 26 6 0 3.352932 -2.102472 0.240500 27 6 0 3.784313 -0.806880 0.984558 28 1 0 2.242776 -0.972010 2.469081 29 1 0 1.673368 -2.743818 -0.930340 30 1 0 3.572278 -2.959107 0.886677 31 1 0 4.595652 -1.015029 1.683393 32 1 0 1.618104 -0.350367 -1.158191 33 8 0 1.535515 0.111319 0.837533 34 8 0 -0.187458 -0.766015 -0.417664 35 8 0 1.221239 -2.809141 1.106782 36 1 0 0.368383 -3.175225 0.792903 37 8 0 4.068550 -2.255464 -0.967948 38 1 0 4.471317 -1.390031 -1.159893 39 6 0 2.951464 1.058042 2.493881 40 8 0 2.053998 2.040339 2.449413 41 8 0 3.985278 1.139075 3.121139 42 6 0 -2.068484 0.387804 0.498226 43 6 0 -3.767392 -1.036636 -0.440600 44 6 0 -3.351700 -1.956515 0.729515 45 6 0 -1.826083 -2.109640 0.850771 46 6 0 -1.056635 -0.739665 0.729240 47 1 0 -2.692444 0.483261 1.396339 48 1 0 -3.774450 -2.952982 0.537634 49 1 0 -1.645408 -2.537405 1.840139 50 1 0 -0.483345 -0.538892 1.629911 51 1 0 -3.772959 -1.578188 -1.394185 52 8 0 -2.867951 0.050624 -0.637944 53 8 0 -5.053731 -0.583302 -0.124935 54 8 0 -3.798584 -1.442928 1.971662 55 1 0 -4.742717 -1.218831 1.874570 56 8 0 -1.339030 -3.053557 -0.101579 57 1 0 -0.964186 -2.518718 -0.828620 58 6 0 -1.395406 1.736633 0.286571 59 8 0 -1.924149 2.429721 -0.726170 60 8 0 -0.521440 2.156798 1.018424 61 6 0 -1.367994 3.744940 -0.945756 62 1 0 -1.916315 4.146487 -1.796435 63 1 0 -1.507618 4.367545 -0.059850 64 1 0 -0.302538 3.668957 -1.171834 65 6 0 -7.387227 -0.261892 -0.627663 66 6 0 -6.923542 1.800345 0.551140 67 6 0 -5.795305 2.227338 -0.426566 68 6 0 -5.710689 1.275310 -1.628737 69 6 0 -5.936017 -0.172984 -1.182643 70 1 0 -8.043825 -0.554691 -1.451779 71 1 0 -4.837057 2.218754 0.112288 72 1 0 -6.550115 1.526413 -2.286564 73 1 0 -5.817133 -0.858528 -2.031627 74 1 0 -6.518302 1.213851 1.378930 75 8 0 -7.881527 0.976956 -0.158816 76 8 0 -7.590836 2.879124 1.082376 77 1 0 -7.596870 3.568976 0.394198 78 8 0 -6.077847 3.545503 -0.886963 79 1 0 -5.500490 3.700844 -1.652366 80 8 0 -4.546015 1.505206 -2.398686 81 1 0 -3.765745 1.307787 -1.842248 82 6 0 -7.468814 -1.344947 0.456113 83 8 0 -7.716159 -2.545221 -0.101245 84 8 0 -7.283333 -1.166738 1.640776 85 1 0 1.295809 1.805815 1.868487 86 6 0 -7.766121 -3.657938 0.812980 87 1 0 -7.984672 -4.529591 0.197140 88 1 0 -6.807673 -3.776666 1.324791 89 1 0 -8.550468 -3.501758 1.556651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1357152 0.0225133 0.0209017 Leave Link 202 at Thu Mar 27 06:26:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.0104834884 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:26:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-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= 726 726 726 726 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:26:59 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:26:59 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.013653 -0.005437 0.005327 Rot= 0.999999 0.000086 0.000423 0.000950 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= -2856.86408776799 Leave Link 401 at Thu Mar 27 06:27:05 2014, MaxMem= 1048576000 cpu: 43.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.93341775215 DIIS: error= 3.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93341775215 IErMin= 1 ErrMin= 3.62D-03 ErrMax= 3.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-02 BMatP= 1.98D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.372 Goal= None Shift= 0.000 GapD= 1.372 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.82D-04 MaxDP=2.74D-02 OVMax= 2.50D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.82D-04 CP: 1.00D+00 E= -2856.97034097269 Delta-E= -0.036923220548 Rises=F Damp=F DIIS: error= 5.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97034097269 IErMin= 2 ErrMin= 5.12D-04 ErrMax= 5.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-04 BMatP= 1.98D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.12D-03 Coeff-Com: -0.584D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.581D-01 0.106D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=4.50D-03 DE=-3.69D-02 OVMax= 5.35D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.75D-05 CP: 1.00D+00 1.08D+00 E= -2856.97045537640 Delta-E= -0.000114403707 Rises=F Damp=F DIIS: error= 6.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97045537640 IErMin= 2 ErrMin= 5.12D-04 ErrMax= 6.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 3.77D-04 IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01 Coeff-Com: -0.471D-01 0.626D+00 0.421D+00 Coeff-En: 0.000D+00 0.405D+00 0.595D+00 Coeff: -0.132D-01 0.467D+00 0.546D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=5.19D-03 DE=-1.14D-04 OVMax= 6.60D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 3.08D-01 E= -2856.97071066091 Delta-E= -0.000255284507 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97071066091 IErMin= 4 ErrMin= 4.77D-04 ErrMax= 4.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 3.77D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: -0.170D-01 0.188D+00 0.386D+00 0.443D+00 Coeff-En: 0.000D+00 0.000D+00 0.335D+00 0.665D+00 Coeff: -0.170D-01 0.187D+00 0.386D+00 0.444D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=2.62D-03 DE=-2.55D-04 OVMax= 3.33D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.22D-06 CP: 1.00D+00 1.09D+00 5.48D-01 5.39D-01 E= -2856.97089395900 Delta-E= -0.000183298092 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97089395900 IErMin= 5 ErrMin= 6.89D-05 ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-06 BMatP= 2.51D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-02 0.544D-01 0.200D+00 0.278D+00 0.473D+00 Coeff: -0.583D-02 0.544D-01 0.200D+00 0.278D+00 0.473D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=2.99D-04 DE=-1.83D-04 OVMax= 4.75D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97055803284 Delta-E= 0.000335926159 Rises=F Damp=F DIIS: error= 8.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97055803284 IErMin= 1 ErrMin= 8.87D-05 ErrMax= 8.87D-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= 0.207 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=2.99D-04 DE= 3.36D-04 OVMax= 3.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.97056410417 Delta-E= -0.000006071325 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97056410417 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 7.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D+00 0.803D+00 Coeff: 0.197D+00 0.803D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=3.20D-04 DE=-6.07D-06 OVMax= 4.35D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.00D+00 E= -2856.97056289517 Delta-E= 0.000001208991 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97056410417 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.596D+00 0.406D+00 Coeff: -0.227D-02 0.596D+00 0.406D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.45D-04 DE= 1.21D-06 OVMax= 3.07D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.42D-07 CP: 1.00D+00 1.01D+00 4.07D-01 E= -2856.97056512532 Delta-E= -0.000002230148 Rises=F Damp=F DIIS: error= 7.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97056512532 IErMin= 4 ErrMin= 7.47D-06 ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-02 0.365D+00 0.260D+00 0.381D+00 Coeff: -0.569D-02 0.365D+00 0.260D+00 0.381D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=3.97D-05 DE=-2.23D-06 OVMax= 3.69D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.01D+00 4.20D-01 5.13D-01 E= -2856.97056517020 Delta-E= -0.000000044882 Rises=F Damp=F DIIS: error= 9.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97056517020 IErMin= 5 ErrMin= 9.66D-07 ErrMax= 9.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.115D+00 0.835D-01 0.172D+00 0.632D+00 Coeff: -0.228D-02 0.115D+00 0.835D-01 0.172D+00 0.632D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=5.28D-06 DE=-4.49D-08 OVMax= 5.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.51D-08 CP: 1.00D+00 1.01D+00 4.19D-01 5.41D-01 8.34D-01 E= -2856.97056517071 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97056517071 IErMin= 6 ErrMin= 3.27D-07 ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-03 0.270D-01 0.201D-01 0.557D-01 0.343D+00 0.555D+00 Coeff: -0.689D-03 0.270D-01 0.201D-01 0.557D-01 0.343D+00 0.555D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=2.13D-06 DE=-5.02D-10 OVMax= 3.02D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.01D+00 4.20D-01 5.45D-01 8.83D-01 CP: 7.81D-01 E= -2856.97056517088 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97056517088 IErMin= 7 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-05-0.551D-02-0.370D-02 0.181D-02 0.987D-01 0.366D+00 Coeff-Com: 0.542D+00 Coeff: 0.352D-05-0.551D-02-0.370D-02 0.181D-02 0.987D-01 0.366D+00 Coeff: 0.542D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.03D-09 MaxDP=1.24D-06 DE=-1.69D-10 OVMax= 1.62D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.99D-09 CP: 1.00D+00 1.01D+00 4.20D-01 5.49D-01 8.97D-01 CP: 8.23D-01 6.51D-01 E= -2856.97056517079 Delta-E= 0.000000000087 Rises=F Damp=F DIIS: error= 5.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97056517088 IErMin= 8 ErrMin= 5.71D-08 ErrMax= 5.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 5.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-04-0.597D-02-0.422D-02-0.457D-02 0.231D-01 0.158D+00 Coeff-Com: 0.314D+00 0.520D+00 Coeff: 0.726D-04-0.597D-02-0.422D-02-0.457D-02 0.231D-01 0.158D+00 Coeff: 0.314D+00 0.520D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=3.66D-07 DE= 8.73D-11 OVMax= 4.40D-07 SCF Done: E(RB3LYP) = -2856.97056517 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0086 KE= 2.832519087378D+03 PE=-2.221192503660D+04 EE= 8.761424900567D+03 Leave Link 502 at Thu Mar 27 06:30:23 2014, MaxMem= 1048576000 cpu: 1579.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:30:24 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:30:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:31:18 2014, MaxMem= 1048576000 cpu: 433.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.60052488D+00-1.14160930D+00-2.30898958D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176172 0.000692843 0.000357018 2 6 0.000117090 0.000053757 -0.000528147 3 6 -0.000112582 0.000712551 -0.000013631 4 6 0.000179751 -0.000178918 0.000148902 5 6 -0.000490765 0.000156216 -0.000227718 6 1 -0.000025085 -0.000070565 0.000392528 7 1 -0.000094878 -0.000076078 -0.000190519 8 1 0.000108948 0.000003365 0.000137892 9 1 -0.000109091 -0.000137376 -0.000036013 10 8 0.000199355 0.000525214 0.000782176 11 8 -0.000832429 -0.000319799 0.001218378 12 8 0.000238179 -0.000439973 0.000015834 13 1 -0.000071740 0.000170649 0.000034147 14 8 -0.000385493 0.000438219 0.000231869 15 1 0.000197072 0.000003632 -0.000249123 16 6 0.000740967 0.000818862 -0.000272349 17 8 0.000875559 -0.000859695 0.000519070 18 8 -0.000781582 -0.001288622 -0.000336803 19 6 -0.000432063 0.000033673 -0.000464040 20 1 0.000066303 0.000202452 -0.000220959 21 1 0.000199934 -0.000111659 -0.000024672 22 1 0.000161524 -0.000743919 0.000408219 23 6 0.000482477 0.000566015 -0.000535393 24 6 -0.000905560 -0.000345428 -0.000181214 25 6 0.001858778 0.000810155 -0.000239452 26 6 0.000010767 -0.000950198 -0.001211325 27 6 -0.000733765 0.000805255 0.000667959 28 1 0.000079272 -0.000095982 -0.000140712 29 1 0.000027902 -0.000264885 0.000074743 30 1 -0.000225127 -0.000152306 0.000421778 31 1 0.000407456 0.000206874 0.000010422 32 1 -0.000116786 0.000046931 -0.000008257 33 8 -0.000606071 -0.000143728 -0.000813829 34 8 -0.000076789 -0.000090281 0.000552947 35 8 -0.001749758 -0.000599350 0.000234310 36 1 0.000650206 -0.000759624 0.000324445 37 8 -0.000642167 -0.000601933 -0.001022762 38 1 0.000029097 0.000089457 -0.000420437 39 6 -0.000138460 -0.000836788 0.001710107 40 8 -0.000026643 0.000245193 0.000093876 41 8 0.000229661 0.000475847 -0.000688179 42 6 0.000506720 -0.000573241 -0.001174188 43 6 0.001177666 0.000591387 0.000542639 44 6 0.000166075 -0.000049498 -0.001022048 45 6 0.000582498 -0.000278319 0.000146275 46 6 0.000270660 -0.000671399 -0.000364365 47 1 -0.000023096 -0.000008102 -0.000222462 48 1 0.000087383 -0.000027226 -0.000094367 49 1 -0.000110457 0.000617112 0.000619734 50 1 0.000737724 -0.000043219 0.000465372 51 1 -0.000217962 -0.000022970 0.000230307 52 8 -0.000216691 0.000036762 -0.000131197 53 8 0.000280770 0.000582278 -0.000303760 54 8 -0.000594734 0.000035649 0.000725863 55 1 -0.000248504 -0.000376329 0.000102662 56 8 0.001488548 0.001140411 -0.000325589 57 1 -0.000450000 0.000175374 -0.000143245 58 6 -0.000733951 0.000449303 0.001199510 59 8 0.000661313 0.000238642 -0.000029591 60 8 -0.000145132 0.000086252 -0.000851663 61 6 -0.000054520 -0.000148150 -0.000115436 62 1 -0.000093315 0.000188631 -0.000199509 63 1 -0.000095135 0.000069490 0.000218754 64 1 0.000211103 -0.000033747 -0.000024632 65 6 -0.002124313 0.001353942 0.001452331 66 6 -0.000098769 -0.000808068 -0.000064908 67 6 0.000209403 0.000230439 -0.000349925 68 6 0.000692271 -0.000619391 0.000616874 69 6 -0.000599701 -0.000793062 -0.000657979 70 1 -0.000503649 0.000464552 -0.000014550 71 1 -0.000159695 0.000067770 0.000048722 72 1 -0.000001908 0.000014859 -0.000162763 73 1 0.000548987 0.000099352 0.000293140 74 1 -0.000045151 -0.000075574 -0.000249904 75 8 0.000237409 -0.000293884 -0.000842942 76 8 0.000361350 0.000449279 -0.000046893 77 1 -0.000492000 0.000401509 -0.000159260 78 8 0.000147708 0.000204557 0.000847089 79 1 -0.000274293 -0.000240512 -0.000431990 80 8 0.000599914 0.000552762 -0.000157389 81 1 -0.000678891 -0.000571053 0.000184392 82 6 0.003617956 -0.000061126 0.000477990 83 8 -0.000806229 0.000022795 0.000370839 84 8 -0.001951839 -0.000779918 -0.000650648 85 1 0.000015708 0.000588135 -0.000221280 86 6 0.000056978 0.000120294 -0.000273590 87 1 -0.000087869 -0.000335246 -0.000002874 88 1 0.000206682 0.000058122 0.000065480 89 1 -0.000184313 -0.000019676 0.000169888 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617956 RMS 0.000580100 Leave Link 716 at Thu Mar 27 06:31:18 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 0.003276393 RMS 0.000552305 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 = .55230D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -3.79D-04 DEPred=-7.85D-04 R= 4.83D-01 Trust test= 4.83D-01 RLast= 4.47D-01 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00173 0.00309 0.00314 0.00390 0.00494 Eigenvalues --- 0.00518 0.00530 0.00577 0.00669 0.00803 Eigenvalues --- 0.00856 0.00969 0.00987 0.01053 0.01097 Eigenvalues --- 0.01142 0.01220 0.01265 0.01276 0.01301 Eigenvalues --- 0.01367 0.01382 0.01417 0.01441 0.01485 Eigenvalues --- 0.01487 0.01499 0.01507 0.01551 0.01567 Eigenvalues --- 0.01580 0.01631 0.01675 0.01771 0.01871 Eigenvalues --- 0.02125 0.02157 0.02215 0.02285 0.02408 Eigenvalues --- 0.02600 0.02861 0.02963 0.03110 0.03161 Eigenvalues --- 0.03345 0.03458 0.03660 0.04252 0.04282 Eigenvalues --- 0.04416 0.04451 0.04520 0.04545 0.04632 Eigenvalues --- 0.04736 0.04798 0.04832 0.04865 0.04963 Eigenvalues --- 0.04984 0.05054 0.05074 0.05158 0.05186 Eigenvalues --- 0.05225 0.05259 0.05571 0.05646 0.05666 Eigenvalues --- 0.05735 0.05911 0.06067 0.06199 0.06256 Eigenvalues --- 0.06303 0.06503 0.06536 0.06650 0.06686 Eigenvalues --- 0.06753 0.06843 0.06852 0.06965 0.07103 Eigenvalues --- 0.07185 0.07246 0.07554 0.07593 0.07787 Eigenvalues --- 0.07942 0.08259 0.08444 0.09160 0.09339 Eigenvalues --- 0.09460 0.09655 0.10113 0.10240 0.10262 Eigenvalues --- 0.10369 0.10685 0.10725 0.10727 0.11003 Eigenvalues --- 0.11532 0.12050 0.12124 0.13376 0.13768 Eigenvalues --- 0.13913 0.15025 0.15671 0.15775 0.15800 Eigenvalues --- 0.15959 0.15982 0.15993 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16016 0.16031 0.16059 Eigenvalues --- 0.16082 0.16161 0.16353 0.16493 0.16555 Eigenvalues --- 0.17145 0.17298 0.17484 0.17798 0.18442 Eigenvalues --- 0.18830 0.19174 0.19345 0.19410 0.19540 Eigenvalues --- 0.19730 0.19954 0.20126 0.20793 0.21650 Eigenvalues --- 0.21825 0.23125 0.23610 0.24105 0.24836 Eigenvalues --- 0.24908 0.24950 0.24991 0.24998 0.24999 Eigenvalues --- 0.25015 0.25089 0.25144 0.25362 0.25621 Eigenvalues --- 0.25828 0.26083 0.26212 0.26630 0.27014 Eigenvalues --- 0.27157 0.27421 0.27540 0.27606 0.27670 Eigenvalues --- 0.27773 0.28079 0.28181 0.28552 0.29368 Eigenvalues --- 0.30196 0.30267 0.30376 0.30437 0.30568 Eigenvalues --- 0.30583 0.30620 0.30658 0.30755 0.30824 Eigenvalues --- 0.30855 0.30893 0.30966 0.31030 0.31067 Eigenvalues --- 0.31098 0.31136 0.31155 0.31318 0.31361 Eigenvalues --- 0.31542 0.31637 0.31708 0.31770 0.31860 Eigenvalues --- 0.31925 0.31933 0.31952 0.31977 0.32410 Eigenvalues --- 0.32749 0.33433 0.34446 0.37338 0.37881 Eigenvalues --- 0.38579 0.38831 0.39626 0.40409 0.40744 Eigenvalues --- 0.40777 0.40981 0.41094 0.41221 0.41465 Eigenvalues --- 0.41685 0.41819 0.42464 0.43022 0.43090 Eigenvalues --- 0.43155 0.43211 0.43395 0.43459 0.43668 Eigenvalues --- 0.44348 0.44608 0.45706 0.47257 0.49845 Eigenvalues --- 0.51788 0.52335 0.52634 0.53053 0.53125 Eigenvalues --- 0.53423 0.53509 0.53741 0.53981 0.54103 Eigenvalues --- 0.54136 0.54238 0.54320 0.54665 0.56574 Eigenvalues --- 0.65900 0.79474 0.88266 0.90024 0.90375 Eigenvalues --- 0.93589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.02636941D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 7.62D-04 SmlDif= 1.00D-05 RMS Error= 0.1363519235D-02 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.61834 0.16356 0.16652 0.05158 Iteration 1 RMS(Cart)= 0.07807113 RMS(Int)= 0.00046933 Iteration 2 RMS(Cart)= 0.00192702 RMS(Int)= 0.00002575 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002575 ITry= 1 IFail=0 DXMaxC= 2.83D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53589 0.00056 0.00030 0.00004 0.00034 2.53623 R2 2.59453 0.00017 0.00069 -0.00196 -0.00129 2.59325 R3 2.84414 0.00195 0.00221 0.00093 0.00314 2.84728 R4 2.88500 -0.00012 -0.00017 0.00042 0.00024 2.88524 R5 2.07447 -0.00008 0.00024 -0.00093 -0.00069 2.07378 R6 2.71242 0.00021 0.00008 -0.00082 -0.00074 2.71168 R7 2.64919 0.00042 0.00054 -0.00091 -0.00036 2.64882 R8 2.91070 -0.00030 0.00065 -0.00123 -0.00056 2.91014 R9 2.07481 0.00009 0.00048 -0.00059 -0.00012 2.07470 R10 2.68286 0.00000 -0.00018 0.00046 0.00027 2.68313 R11 2.83481 0.00030 0.00074 -0.00039 0.00036 2.83517 R12 2.06959 0.00010 0.00051 -0.00074 -0.00022 2.06936 R13 2.69882 0.00025 -0.00088 0.00183 0.00095 2.69978 R14 2.04794 0.00010 0.00033 -0.00034 -0.00002 2.04793 R15 2.73166 -0.00148 -0.00057 -0.00187 -0.00243 2.72923 R16 1.83367 0.00000 0.00002 -0.00008 -0.00005 1.83361 R17 1.83458 -0.00017 0.00006 -0.00030 -0.00024 1.83434 R18 2.54359 0.00103 0.00058 0.00061 0.00119 2.54478 R19 2.28746 -0.00105 -0.00020 -0.00076 -0.00095 2.28651 R20 2.72076 0.00028 -0.00007 0.00113 0.00106 2.72182 R21 2.06701 0.00029 0.00052 -0.00048 0.00004 2.06705 R22 2.06226 0.00016 0.00045 -0.00038 0.00007 2.06233 R23 2.06098 0.00019 0.00056 -0.00045 0.00011 2.06109 R24 2.88403 -0.00050 -0.00087 0.00103 0.00015 2.88417 R25 2.07781 -0.00006 0.00073 -0.00122 -0.00049 2.07732 R26 2.69691 0.00048 0.00004 0.00062 0.00069 2.69761 R27 2.90100 0.00086 0.00081 0.00163 0.00243 2.90344 R28 2.89836 0.00076 0.00133 -0.00047 0.00086 2.89923 R29 2.07390 -0.00002 0.00040 -0.00070 -0.00030 2.07360 R30 2.66203 -0.00013 0.00194 -0.00328 -0.00130 2.66073 R31 2.70529 -0.00180 -0.00290 0.00165 -0.00125 2.70404 R32 2.93800 -0.00101 -0.00034 -0.00275 -0.00312 2.93488 R33 2.07428 0.00007 0.00059 -0.00095 -0.00036 2.07392 R34 2.67975 0.00152 0.00122 -0.00055 0.00068 2.68042 R35 2.93867 0.00205 -0.00041 0.00540 0.00496 2.94363 R36 2.06964 0.00032 0.00050 -0.00030 0.00020 2.06985 R37 2.66971 0.00098 0.00028 0.00153 0.00181 2.67152 R38 2.06142 0.00027 0.00052 -0.00031 0.00021 2.06163 R39 2.71986 -0.00131 0.00057 -0.00333 -0.00276 2.71710 R40 1.85145 -0.00039 0.00022 -0.00112 -0.00090 1.85055 R41 1.83997 0.00018 0.00000 0.00028 0.00028 1.84025 R42 2.51577 0.00063 0.00000 0.00064 0.00064 2.51641 R43 2.29023 -0.00013 0.00018 -0.00054 -0.00036 2.28987 R44 1.85860 -0.00002 -0.00007 -0.00013 -0.00020 1.85840 R45 2.89590 0.00060 0.00032 -0.00044 -0.00015 2.89575 R46 2.07444 -0.00017 0.00085 -0.00177 -0.00092 2.07352 R47 2.70153 -0.00012 -0.00044 0.00036 -0.00009 2.70144 R48 2.87659 0.00061 0.00023 0.00151 0.00175 2.87834 R49 2.92031 -0.00002 0.00140 -0.00233 -0.00092 2.91939 R50 2.07236 -0.00019 0.00015 -0.00075 -0.00060 2.07176 R51 2.69249 0.00029 -0.00008 0.00001 -0.00010 2.69239 R52 2.64550 0.00099 -0.00066 0.00247 0.00181 2.64731 R53 2.90653 0.00030 0.00202 -0.00189 0.00017 2.90670 R54 2.07739 0.00001 0.00023 -0.00039 -0.00016 2.07723 R55 2.67675 0.00087 0.00009 0.00133 0.00142 2.67818 R56 2.97813 -0.00202 -0.00238 0.00191 -0.00044 2.97769 R57 2.06532 0.00030 0.00059 -0.00054 0.00005 2.06537 R58 2.69587 -0.00020 -0.00038 0.00023 -0.00015 2.69572 R59 2.05292 0.00077 0.00076 0.00055 0.00132 2.05424 R60 2.71591 0.00028 -0.00256 0.00454 0.00199 2.71790 R61 1.84288 0.00014 0.00102 -0.00152 -0.00050 1.84238 R62 1.84686 0.00003 0.00024 -0.00071 -0.00046 1.84640 R63 2.52516 0.00003 -0.00068 0.00091 0.00023 2.52539 R64 2.29581 -0.00059 0.00027 -0.00102 -0.00075 2.29507 R65 2.73020 0.00007 0.00011 -0.00013 -0.00002 2.73018 R66 2.05759 0.00027 0.00059 -0.00036 0.00024 2.05783 R67 2.06315 0.00023 0.00053 -0.00034 0.00019 2.06333 R68 2.06325 0.00021 0.00050 -0.00034 0.00016 2.06341 R69 2.94089 0.00168 0.00011 0.00310 0.00321 2.94409 R70 2.06666 0.00019 0.00019 -0.00011 0.00009 2.06674 R71 2.67174 -0.00056 0.00163 -0.00388 -0.00225 2.66949 R72 2.89950 0.00079 0.00186 -0.00109 0.00077 2.90027 R73 2.93434 -0.00010 -0.00164 0.00283 0.00121 2.93555 R74 2.06442 -0.00016 0.00032 -0.00102 -0.00070 2.06372 R75 2.73831 0.00004 -0.00011 -0.00071 -0.00084 2.73747 R76 2.59881 0.00065 0.00043 0.00023 0.00066 2.59946 R77 2.90227 -0.00022 0.00193 -0.00271 -0.00076 2.90151 R78 2.07756 -0.00012 0.00021 -0.00081 -0.00060 2.07696 R79 2.69202 -0.00015 0.00020 -0.00064 -0.00043 2.69159 R80 2.89525 -0.00046 0.00042 -0.00107 -0.00067 2.89458 R81 2.07046 0.00010 0.00048 -0.00067 -0.00019 2.07027 R82 2.67390 -0.00009 -0.00045 0.00057 0.00012 2.67402 R83 2.07430 -0.00023 0.00044 -0.00128 -0.00084 2.07346 R84 1.84141 0.00040 0.00042 -0.00012 0.00030 1.84171 R85 1.83538 0.00014 -0.00050 0.00097 0.00047 1.83585 R86 1.84905 -0.00032 -0.00019 -0.00010 -0.00030 1.84876 R87 2.54411 0.00016 -0.00103 0.00169 0.00065 2.54476 R88 2.29085 -0.00105 0.00111 -0.00268 -0.00157 2.28928 R89 2.72307 0.00013 0.00051 -0.00056 -0.00004 2.72303 R90 2.05868 0.00029 0.00054 -0.00024 0.00030 2.05897 R91 2.06549 0.00021 0.00038 -0.00016 0.00022 2.06571 R92 2.06373 0.00024 0.00046 -0.00022 0.00025 2.06398 A1 2.16440 -0.00069 -0.00264 0.00210 -0.00051 2.16389 A2 2.11196 -0.00017 0.00003 0.00108 0.00109 2.11305 A3 2.00651 0.00085 0.00260 -0.00316 -0.00058 2.00594 A4 1.93657 0.00027 0.00017 0.00129 0.00145 1.93803 A5 1.93886 0.00021 0.00036 0.00334 0.00371 1.94257 A6 1.89716 -0.00042 0.00016 -0.00054 -0.00037 1.89679 A7 1.89451 -0.00045 -0.00154 0.00073 -0.00081 1.89370 A8 1.93402 -0.00008 -0.00048 0.00001 -0.00047 1.93355 A9 1.86154 0.00047 0.00136 -0.00504 -0.00370 1.85785 A10 1.90639 0.00014 0.00096 0.00097 0.00196 1.90835 A11 1.89713 0.00002 0.00016 -0.00207 -0.00191 1.89522 A12 1.93269 -0.00033 -0.00072 -0.00017 -0.00090 1.93178 A13 1.88954 -0.00003 -0.00039 -0.00005 -0.00046 1.88908 A14 1.88547 0.00000 -0.00080 0.00069 -0.00011 1.88537 A15 1.95174 0.00021 0.00080 0.00068 0.00149 1.95323 A16 1.93460 -0.00005 0.00153 -0.00020 0.00141 1.93601 A17 1.86355 -0.00008 -0.00248 0.00114 -0.00136 1.86219 A18 1.94148 -0.00009 0.00225 -0.00345 -0.00121 1.94027 A19 1.92309 0.00010 -0.00063 0.00023 -0.00041 1.92268 A20 1.95631 0.00015 0.00012 0.00130 0.00141 1.95771 A21 1.84025 -0.00003 -0.00112 0.00105 -0.00006 1.84019 A22 2.13496 0.00041 0.00194 -0.00145 0.00054 2.13550 A23 2.06709 -0.00024 0.00006 -0.00101 -0.00097 2.06611 A24 2.08113 -0.00018 -0.00202 0.00248 0.00043 2.08156 A25 2.00571 0.00030 -0.00087 0.00389 0.00307 2.00877 A26 2.03263 -0.00061 -0.00064 -0.00166 -0.00230 2.03033 A27 1.86833 -0.00013 -0.00042 -0.00022 -0.00064 1.86769 A28 1.88739 -0.00024 -0.00072 -0.00032 -0.00104 1.88635 A29 2.07719 0.00322 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0.00765 0.01849 -0.60594 D139 -2.69631 0.00068 0.01269 0.00941 0.02209 -2.67421 D140 1.45694 0.00086 0.01263 0.01328 0.02591 1.48285 D141 -2.75223 -0.00004 0.00872 0.00300 0.01171 -2.74052 D142 1.45908 -0.00004 0.01056 0.00476 0.01531 1.47439 D143 -0.67086 0.00014 0.01049 0.00863 0.01912 -0.65173 D144 -0.37573 -0.00009 -0.00351 -0.01036 -0.01387 -0.38961 D145 -2.49908 0.00033 -0.00291 -0.00694 -0.00986 -2.50894 D146 1.69464 0.00054 -0.00140 -0.00595 -0.00736 1.68729 D147 -2.70431 0.00049 0.01931 -0.01027 0.00904 -2.69527 D148 -0.59766 0.00016 0.01783 -0.01470 0.00313 -0.59453 D149 1.43369 -0.00014 0.01632 -0.01441 0.00190 1.43559 D150 0.79312 -0.00044 -0.01659 0.01279 -0.00382 0.78931 D151 2.88018 -0.00024 -0.01853 0.01572 -0.00282 2.87737 D152 -1.38971 0.00085 -0.01531 0.01481 -0.00050 -1.39021 D153 2.86438 -0.00050 -0.01764 0.01019 -0.00745 2.85693 D154 -1.33174 -0.00030 -0.01958 0.01312 -0.00645 -1.33819 D155 0.68155 0.00078 -0.01636 0.01222 -0.00413 0.67741 D156 -1.33873 -0.00073 -0.01787 0.00687 -0.01101 -1.34974 D157 0.74833 -0.00054 -0.01981 0.00980 -0.01000 0.73832 D158 2.76162 0.00055 -0.01658 0.00890 -0.00769 2.75393 D159 0.85624 0.00039 0.01738 -0.01796 -0.00062 0.85562 D160 3.00342 0.00011 0.02059 -0.01555 0.00509 3.00850 D161 -1.23863 0.00027 0.01833 -0.01589 0.00243 -1.23620 D162 -2.05755 -0.00048 0.01605 -0.03155 -0.01551 -2.07306 D163 -0.01442 -0.00014 0.01431 -0.02830 -0.01401 -0.02844 D164 2.09629 0.00034 0.01885 -0.03086 -0.01203 2.08427 D165 2.17209 -0.00048 0.01862 -0.03620 -0.01759 2.15450 D166 -2.06796 -0.00013 0.01688 -0.03295 -0.01610 -2.08406 D167 0.04275 0.00035 0.02142 -0.03552 -0.01411 0.02864 D168 0.12232 -0.00019 0.01764 -0.03668 -0.01904 0.10328 D169 2.16545 0.00016 0.01590 -0.03343 -0.01754 2.14791 D170 -2.00702 0.00064 0.02044 -0.03600 -0.01555 -2.02257 D171 1.76470 -0.00032 -0.02228 0.02422 0.00199 1.76668 D172 -0.43917 -0.00059 -0.02457 0.02645 0.00184 -0.43733 D173 -2.51474 0.00008 -0.02274 0.02553 0.00277 -2.51197 D174 2.76523 0.00050 -0.01479 0.02404 0.00921 2.77444 D175 -1.46082 0.00055 -0.01163 0.02211 0.01051 -1.45031 D176 0.69075 -0.00029 -0.01717 0.02338 0.00621 0.69696 D177 3.09785 0.00016 0.00269 -0.00746 -0.00476 3.09309 D178 0.02598 -0.00028 -0.00216 0.00296 0.00080 0.02679 D179 -3.14148 0.00001 0.00107 -0.00269 -0.00162 3.14009 D180 -1.05120 0.00000 0.00126 -0.00303 -0.00177 -1.05296 D181 1.05798 -0.00007 0.00082 -0.00296 -0.00214 1.05584 D182 -2.55286 -0.00059 -0.01356 0.00840 -0.00516 -2.55802 D183 1.60553 -0.00002 -0.01129 0.00654 -0.00475 1.60078 D184 -0.48988 -0.00011 -0.01093 0.00445 -0.00648 -0.49636 D185 1.69056 -0.00014 -0.00950 0.00866 -0.00087 1.68969 D186 -0.43424 0.00043 -0.00723 0.00679 -0.00046 -0.43469 D187 -2.52965 0.00034 -0.00688 0.00471 -0.00219 -2.53184 D188 -0.49826 -0.00084 -0.01118 0.00234 -0.00883 -0.50710 D189 -2.62306 -0.00027 -0.00891 0.00047 -0.00842 -2.63148 D190 1.56471 -0.00036 -0.00855 -0.00161 -0.01015 1.55456 D191 -0.68377 -0.00019 0.00764 -0.00493 0.00271 -0.68106 D192 -2.74301 -0.00001 0.01139 -0.00697 0.00440 -2.73861 D193 1.49126 0.00006 0.01592 -0.01197 0.00399 1.49526 D194 -1.52101 -0.00031 -0.07148 0.10387 0.03242 -1.48859 D195 1.57045 0.00088 -0.05509 0.13497 0.07989 1.65034 D196 0.53036 -0.00036 -0.06968 0.09939 0.02972 0.56009 D197 -2.66136 0.00083 -0.05330 0.13049 0.07719 -2.58417 D198 2.55585 -0.00047 -0.07530 0.10396 0.02864 2.58449 D199 -0.63587 0.00071 -0.05892 0.13506 0.07611 -0.55976 D200 1.69873 0.00002 -0.01322 0.00885 -0.00434 1.69439 D201 -0.40432 -0.00001 -0.01334 0.00948 -0.00385 -0.40817 D202 -2.48637 0.00008 -0.01166 0.00734 -0.00430 -2.49067 D203 -0.37805 0.00005 -0.01307 0.00895 -0.00410 -0.38215 D204 -2.48111 0.00002 -0.01319 0.00958 -0.00361 -2.48472 D205 1.72003 0.00011 -0.01151 0.00744 -0.00406 1.71597 D206 -2.47516 0.00004 -0.01307 0.00885 -0.00421 -2.47937 D207 1.70498 0.00001 -0.01319 0.00947 -0.00373 1.70125 D208 -0.37708 0.00010 -0.01152 0.00733 -0.00417 -0.38125 D209 1.13169 0.00016 0.00269 -0.00312 -0.00037 1.13131 D210 -0.97377 0.00013 0.00360 -0.00436 -0.00073 -0.97450 D211 -3.01172 -0.00014 0.00278 -0.00396 -0.00113 -3.01285 D212 0.57608 0.00031 0.00423 0.00292 0.00717 0.58325 D213 2.71368 0.00015 0.00348 0.00366 0.00714 2.72083 D214 -1.52951 0.00014 0.00409 0.00263 0.00669 -1.52282 D215 -0.68347 -0.00028 0.01358 -0.00785 0.00572 -0.67774 D216 1.32289 -0.00012 0.01651 -0.01000 0.00652 1.32941 D217 -2.95764 -0.00003 0.01790 -0.01232 0.00558 -2.95206 D218 1.41443 -0.00015 0.01421 -0.00885 0.00537 1.41981 D219 -2.86239 0.00000 0.01714 -0.01099 0.00617 -2.85623 D220 -0.85975 0.00010 0.01853 -0.01331 0.00523 -0.85452 D221 -2.77045 0.00001 0.01521 -0.01043 0.00478 -2.76567 D222 -0.76409 0.00016 0.01814 -0.01258 0.00557 -0.75852 D223 1.23856 0.00025 0.01953 -0.01490 0.00463 1.24319 D224 -2.89545 0.00042 -0.02902 0.05857 0.02951 -2.86594 D225 -0.77692 0.00017 -0.02746 0.05769 0.03027 -0.74665 D226 1.31637 0.00037 -0.02713 0.05642 0.02929 1.34566 D227 -0.94676 -0.00096 -0.00906 0.00302 -0.00603 -0.95280 D228 1.10959 -0.00010 -0.00384 -0.00023 -0.00403 1.10556 D229 -3.08372 0.00009 -0.00383 0.00385 0.00004 -3.08368 D230 -2.95765 -0.00081 -0.01008 0.00316 -0.00694 -2.96458 D231 -0.90129 0.00005 -0.00486 -0.00010 -0.00494 -0.90623 D232 1.18858 0.00024 -0.00485 0.00398 -0.00086 1.18772 D233 1.29070 -0.00086 -0.01166 0.00494 -0.00673 1.28397 D234 -2.93613 0.00000 -0.00644 0.00169 -0.00473 -2.94086 D235 -0.84625 0.00019 -0.00644 0.00577 -0.00066 -0.84691 D236 1.10943 0.00042 0.01140 -0.00436 0.00706 1.11649 D237 -1.11707 0.00025 0.01451 -0.00834 0.00615 -1.11092 D238 3.12422 0.00021 0.01195 -0.00565 0.00631 3.13053 D239 3.10252 0.00049 0.01222 0.00523 0.01747 3.11999 D240 0.01044 -0.00076 -0.00401 -0.02538 -0.02942 -0.01897 D241 3.12993 0.00001 -0.00281 0.00432 0.00151 3.13144 D242 -1.06444 0.00006 -0.00281 0.00470 0.00190 -1.06254 D243 1.04139 -0.00005 -0.00305 0.00425 0.00120 1.04259 Item Value Threshold Converged? Maximum Force 0.003276 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.283344 0.001800 NO RMS Displacement 0.078031 0.001200 NO Predicted change in Energy=-4.633401D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:31:19 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.758840 0.090870 -0.212117 2 6 0 5.518555 0.715045 0.239640 3 6 0 5.714275 1.949491 -0.637267 4 6 0 7.141369 2.493773 -0.440549 5 6 0 8.133818 1.372772 -0.343989 6 1 0 5.004297 2.722939 -0.316250 7 1 0 7.362290 3.119469 -1.311671 8 1 0 9.193200 1.598899 -0.375902 9 1 0 5.642729 0.962395 1.301563 10 8 0 6.454013 -0.318894 -0.099468 11 8 0 4.241685 0.190079 -0.002783 12 8 0 5.554828 1.620437 -2.009228 13 1 0 4.648171 1.292699 -2.119027 14 8 0 7.208258 3.371414 0.684769 15 1 0 7.366326 2.833616 1.477253 16 6 0 8.780062 -1.014751 -0.142134 17 8 0 8.500444 -2.208030 -0.700102 18 8 0 9.842391 -0.838702 0.409667 19 6 0 7.477532 -2.379979 -1.699410 20 1 0 7.374846 -1.487013 -2.322743 21 1 0 7.819062 -3.213993 -2.314876 22 1 0 6.518267 -2.621969 -1.240236 23 6 0 2.563923 -0.237558 1.672675 24 6 0 1.228607 -0.735739 -0.311964 25 6 0 1.816896 -2.138952 -0.115263 26 6 0 3.348281 -2.077031 0.135845 27 6 0 3.770696 -0.805929 0.931016 28 1 0 2.197510 -0.998847 2.375935 29 1 0 1.672622 -2.704339 -1.044763 30 1 0 3.567650 -2.954839 0.753133 31 1 0 4.564285 -1.041007 1.641768 32 1 0 1.616799 -0.305643 -1.243843 33 8 0 1.531014 0.128340 0.757792 34 8 0 -0.189045 -0.729028 -0.506228 35 8 0 1.216452 -2.793995 0.990314 36 1 0 0.370221 -3.164702 0.665602 37 8 0 4.062577 -2.186776 -1.079186 38 1 0 4.470287 -1.316873 -1.238448 39 6 0 2.916572 1.025415 2.473401 40 8 0 2.036479 2.023556 2.424570 41 8 0 3.938833 1.083268 3.121444 42 6 0 -2.068909 0.410129 0.424102 43 6 0 -3.786373 -1.032936 -0.454587 44 6 0 -3.329084 -1.954406 0.697983 45 6 0 -1.798994 -2.087263 0.782332 46 6 0 -1.046645 -0.709309 0.647672 47 1 0 -2.671023 0.515452 1.335332 48 1 0 -3.739990 -2.955546 0.505186 49 1 0 -1.588464 -2.516545 1.765146 50 1 0 -0.463886 -0.500484 1.541248 51 1 0 -3.822146 -1.576156 -1.406200 52 8 0 -2.898124 0.056843 -0.685480 53 8 0 -5.065672 -0.586648 -0.098597 54 8 0 -3.759171 -1.464534 1.956391 55 1 0 -4.709149 -1.258414 1.881746 56 8 0 -1.325784 -3.018897 -0.188790 57 1 0 -0.974613 -2.474464 -0.920185 58 6 0 -1.405095 1.758809 0.178336 59 8 0 -1.960370 2.438245 -0.829607 60 8 0 -0.518612 2.193657 0.885484 61 6 0 -1.417310 3.754358 -1.075030 62 1 0 -1.985222 4.143879 -1.918578 63 1 0 -1.543006 4.385523 -0.192982 64 1 0 -0.356081 3.682395 -1.321773 65 6 0 -7.418295 -0.270108 -0.529178 66 6 0 -6.917458 1.805218 0.608573 67 6 0 -5.822182 2.222277 -0.411017 68 6 0 -5.771227 1.253836 -1.601402 69 6 0 -5.983834 -0.188486 -1.131556 70 1 0 -8.101897 -0.567104 -1.329554 71 1 0 -4.847628 2.224534 0.097133 72 1 0 -6.628093 1.496576 -2.239415 73 1 0 -5.888354 -0.883778 -1.974975 74 1 0 -6.484774 1.228783 1.429017 75 8 0 -7.897362 0.972729 -0.058664 76 8 0 -7.567692 2.890600 1.148344 77 1 0 -7.603806 3.571142 0.451644 78 8 0 -6.123647 3.532320 -0.881772 79 1 0 -5.590313 3.665543 -1.682770 80 8 0 -4.627883 1.474286 -2.405442 81 1 0 -3.835877 1.277289 -1.865971 82 6 0 -7.462378 -1.350567 0.559926 83 8 0 -7.689749 -2.558264 0.009302 84 8 0 -7.312840 -1.158598 1.746669 85 1 0 1.294878 1.817676 1.812395 86 6 0 -7.726008 -3.665391 0.930894 87 1 0 -7.927697 -4.545702 0.321371 88 1 0 -6.768026 -3.764679 1.447937 89 1 0 -8.515993 -3.516826 1.670339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1364613 0.0224274 0.0208239 Leave Link 202 at Thu Mar 27 06:31:19 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 7756.8865342387 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:31:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-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= 721 721 721 721 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:31:21 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:31:21 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.001686 -0.000002 0.004055 Rot= 0.999999 -0.000949 0.000257 0.000260 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= -2856.86474035229 Leave Link 401 at Thu Mar 27 06:31:27 2014, MaxMem= 1048576000 cpu: 43.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95775575142 DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95775575142 IErMin= 1 ErrMin= 1.53D-03 ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-03 BMatP= 7.35D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-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=1.72D-04 MaxDP=8.45D-03 OVMax= 9.73D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.72D-04 CP: 1.00D+00 E= -2856.97099192376 Delta-E= -0.013236172334 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97099192376 IErMin= 2 ErrMin= 2.41D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 7.35D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: -0.512D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D-01 0.105D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=3.14D-03 DE=-1.32D-02 OVMax= 4.23D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.40D-05 CP: 1.00D+00 1.07D+00 E= -2856.97091266977 Delta-E= 0.000079253985 Rises=F Damp=F DIIS: error= 5.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97099192376 IErMin= 2 ErrMin= 2.41D-04 ErrMax= 5.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-04 BMatP= 1.59D-04 IDIUse=3 WtCom= 3.00D-01 WtEn= 7.00D-01 Coeff-Com: -0.490D-01 0.671D+00 0.378D+00 Coeff-En: 0.000D+00 0.599D+00 0.401D+00 Coeff: -0.147D-01 0.621D+00 0.394D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=3.19D-03 DE= 7.93D-05 OVMax= 4.31D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.92D-06 CP: 1.00D+00 1.08D+00 3.94D-01 E= -2856.97117822470 Delta-E= -0.000265554929 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97117822470 IErMin= 4 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 1.59D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.204D-01 0.237D+00 0.239D+00 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.281D-01 0.972D+00 Coeff: -0.204D-01 0.237D+00 0.238D+00 0.546D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=1.00D-03 DE=-2.66D-04 OVMax= 1.43D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 1.09D+00 4.70D-01 6.83D-01 E= -2856.97119431208 Delta-E= -0.000016087377 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97119431208 IErMin= 5 ErrMin= 4.59D-05 ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 2.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.459D-01 0.942D-01 0.360D+00 0.505D+00 Coeff: -0.528D-02 0.459D-01 0.942D-01 0.360D+00 0.505D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.55D-04 DE=-1.61D-05 OVMax= 3.93D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97091396550 Delta-E= 0.000280346581 Rises=F Damp=F DIIS: error= 7.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97091396550 IErMin= 1 ErrMin= 7.36D-05 ErrMax= 7.36D-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= 0.206 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.55D-04 DE= 2.80D-04 OVMax= 2.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.97092056981 Delta-E= -0.000006604310 Rises=F Damp=F DIIS: error= 9.58D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97092056981 IErMin= 2 ErrMin= 9.58D-06 ErrMax= 9.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 7.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-01 0.945D+00 Coeff: 0.548D-01 0.945D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.25D-04 DE=-6.60D-06 OVMax= 2.87D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.01D+00 E= -2856.97092005162 Delta-E= 0.000000518183 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97092056981 IErMin= 2 ErrMin= 9.58D-06 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-02 0.639D+00 0.368D+00 Coeff: -0.703D-02 0.639D+00 0.368D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=9.53D-05 DE= 5.18D-07 OVMax= 2.08D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 1.00D+00 1.01D+00 3.81D-01 E= -2856.97092082528 Delta-E= -0.000000773653 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97092082528 IErMin= 4 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.364D+00 0.224D+00 0.417D+00 Coeff: -0.552D-02 0.364D+00 0.224D+00 0.417D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.76D-05 DE=-7.74D-07 OVMax= 2.38D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.01D+00 3.89D-01 6.32D-01 E= -2856.97092083938 Delta-E= -0.000000014103 Rises=F Damp=F DIIS: error= 7.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97092083938 IErMin= 5 ErrMin= 7.46D-07 ErrMax= 7.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.117D+00 0.758D-01 0.228D+00 0.581D+00 Coeff: -0.206D-02 0.117D+00 0.758D-01 0.228D+00 0.581D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=3.83D-06 DE=-1.41D-08 OVMax= 5.02D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 1.00D+00 1.01D+00 3.91D-01 6.54D-01 7.93D-01 E= -2856.97092083989 Delta-E= -0.000000000507 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97092083989 IErMin= 6 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-03 0.192D-01 0.140D-01 0.728D-01 0.314D+00 0.581D+00 Coeff: -0.460D-03 0.192D-01 0.140D-01 0.728D-01 0.314D+00 0.581D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.47D-06 DE=-5.07D-10 OVMax= 3.45D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.01D+00 3.91D-01 6.65D-01 8.22D-01 CP: 7.27D-01 E= -2856.97092083999 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97092083999 IErMin= 7 ErrMin= 8.76D-08 ErrMax= 8.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-04-0.269D-02-0.877D-03 0.152D-01 0.114D+00 0.338D+00 Coeff-Com: 0.536D+00 Coeff: -0.260D-04-0.269D-02-0.877D-03 0.152D-01 0.114D+00 0.338D+00 Coeff: 0.536D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.11D-09 MaxDP=8.45D-07 DE=-1.06D-10 OVMax= 1.77D-06 SCF Done: E(RB3LYP) = -2856.97092084 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0086 KE= 2.832512070413D+03 PE=-2.220366794229D+04 EE= 8.757298416794D+03 Leave Link 502 at Thu Mar 27 06:34:28 2014, MaxMem= 1048576000 cpu: 1442.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:34:28 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:34:28 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 Thu Mar 27 06:35:22 2014, MaxMem= 1048576000 cpu: 429.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.57869583D+00-1.12800508D+00-2.40842154D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156192 -0.000028435 0.000089944 2 6 0.000259205 -0.000452322 -0.000669583 3 6 -0.000171482 0.000135778 0.000077303 4 6 0.000198653 0.000003660 0.000220923 5 6 -0.000262170 0.000035958 -0.000078944 6 1 -0.000079371 0.000006681 0.000139755 7 1 -0.000036093 -0.000025336 -0.000289508 8 1 0.000106375 0.000088583 0.000095660 9 1 0.000057722 0.000075397 0.000081750 10 8 0.000757972 0.000119587 0.000222903 11 8 -0.001244847 0.000196948 0.000469500 12 8 0.000160438 -0.000417996 0.000038271 13 1 -0.000060568 0.000173426 0.000010173 14 8 -0.000162424 0.000120559 0.000155797 15 1 0.000119231 -0.000019779 -0.000120265 16 6 0.000557974 0.000458110 -0.000716833 17 8 0.000002661 -0.000299008 0.000294386 18 8 -0.000140815 -0.000411406 0.000308760 19 6 0.000031026 0.000155208 -0.000009702 20 1 0.000027626 0.000195411 -0.000008718 21 1 0.000104533 -0.000126551 -0.000166550 22 1 -0.000155055 -0.000086959 0.000241121 23 6 -0.000170813 -0.000273416 0.000426963 24 6 -0.000641338 -0.000416357 0.000296510 25 6 0.001552676 0.000863128 -0.000322062 26 6 -0.000346882 -0.000753406 -0.000588435 27 6 0.000175009 0.000962368 0.000361974 28 1 0.000026524 -0.000073333 0.000051949 29 1 -0.000074843 -0.000236854 -0.000045759 30 1 0.000113534 -0.000194391 0.000082918 31 1 0.000105256 0.000019682 0.000077434 32 1 -0.000026600 0.000007643 0.000006648 33 8 0.001085815 0.001011205 -0.000219083 34 8 -0.000338011 -0.000469127 -0.000150558 35 8 -0.000610513 -0.000415574 0.000062212 36 1 -0.000143076 -0.000822725 0.000420181 37 8 -0.000796627 -0.000062303 -0.000058375 38 1 0.000321966 0.000113337 0.000032972 39 6 0.001154543 -0.000176765 -0.001215206 40 8 -0.000810945 -0.000006575 0.000064188 41 8 -0.000331199 -0.000121444 0.000332287 42 6 -0.000052602 -0.001086059 -0.000554829 43 6 0.000517188 -0.000012306 0.000204372 44 6 -0.000189630 -0.000263111 -0.000068602 45 6 0.000065557 0.000290146 0.000362056 46 6 -0.000156816 -0.000619643 -0.000131143 47 1 -0.000370931 0.000121579 0.000266216 48 1 0.000144475 -0.000120707 -0.000215112 49 1 -0.000044099 0.000375058 0.000364060 50 1 -0.000057566 0.000002372 0.000083887 51 1 -0.000050157 0.000114569 -0.000042800 52 8 0.000107984 -0.000132073 -0.000266029 53 8 -0.000112239 0.000751889 0.000409206 54 8 0.000412261 0.000466030 0.000112279 55 1 0.000067490 0.000133925 0.000118372 56 8 0.000632253 0.000522864 -0.000507564 57 1 -0.000131164 0.000155599 -0.000280906 58 6 -0.001438113 0.001228274 0.001454892 59 8 0.000491791 -0.000316943 -0.000262925 60 8 0.000636182 -0.000281381 -0.000287380 61 6 -0.000006228 -0.000183498 -0.000057632 62 1 -0.000103617 0.000054926 -0.000122227 63 1 -0.000065560 0.000054239 0.000169123 64 1 0.000161615 -0.000003075 -0.000027184 65 6 0.000712106 0.000998446 0.000116013 66 6 -0.000287088 -0.000144166 -0.000479704 67 6 -0.000232760 -0.000135645 -0.000012082 68 6 0.000452330 -0.000667317 0.000391421 69 6 -0.000770472 -0.000052762 -0.000847159 70 1 -0.000219818 -0.000130567 -0.000056780 71 1 -0.000006746 0.000106346 0.000175558 72 1 -0.000236333 -0.000048425 -0.000154282 73 1 0.000115104 -0.000013800 0.000041552 74 1 0.000143858 -0.000117377 0.000168284 75 8 0.000434391 -0.000690242 -0.000435861 76 8 0.000342071 0.000189594 0.000164450 77 1 -0.000229909 0.000007409 -0.000247163 78 8 0.000249813 0.000224200 0.000558131 79 1 -0.000212833 0.000074753 -0.000153878 80 8 0.000137206 0.000242245 -0.000193253 81 1 -0.000072792 -0.000118183 -0.000126147 82 6 -0.002957323 0.001091103 0.001200679 83 8 0.000963439 -0.000396883 -0.000232461 84 8 0.001144486 -0.000684417 -0.000503517 85 1 -0.000095735 0.000119081 -0.000090071 86 6 -0.000000951 0.000201616 -0.000082484 87 1 -0.000015023 -0.000162767 -0.000091963 88 1 0.000160350 -0.000027111 0.000059965 89 1 -0.000134315 0.000029587 0.000107722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957323 RMS 0.000448690 Leave Link 716 at Thu Mar 27 06:35:22 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001720231 RMS 0.000294521 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 = .29452D-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= -3.56D-04 DEPred=-4.63D-04 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 8.4853D-01 7.4239D-01 Trust test= 7.68D-01 RLast= 2.47D-01 DXMaxT set to 7.42D-01 ITU= 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00169 0.00300 0.00315 0.00387 0.00477 Eigenvalues --- 0.00526 0.00536 0.00579 0.00668 0.00798 Eigenvalues --- 0.00857 0.00963 0.01002 0.01044 0.01106 Eigenvalues --- 0.01209 0.01241 0.01274 0.01297 0.01305 Eigenvalues --- 0.01363 0.01387 0.01425 0.01451 0.01484 Eigenvalues --- 0.01491 0.01499 0.01518 0.01555 0.01564 Eigenvalues --- 0.01579 0.01669 0.01753 0.01774 0.01875 Eigenvalues --- 0.02153 0.02164 0.02215 0.02284 0.02471 Eigenvalues --- 0.02618 0.02871 0.02985 0.03124 0.03157 Eigenvalues --- 0.03346 0.03486 0.03735 0.04236 0.04266 Eigenvalues --- 0.04404 0.04437 0.04516 0.04540 0.04635 Eigenvalues --- 0.04731 0.04756 0.04822 0.04852 0.04905 Eigenvalues --- 0.04973 0.05050 0.05073 0.05150 0.05168 Eigenvalues --- 0.05236 0.05419 0.05558 0.05612 0.05657 Eigenvalues --- 0.05771 0.05919 0.06070 0.06201 0.06274 Eigenvalues --- 0.06318 0.06510 0.06558 0.06634 0.06728 Eigenvalues --- 0.06743 0.06827 0.06867 0.06987 0.07113 Eigenvalues --- 0.07179 0.07261 0.07539 0.07573 0.07711 Eigenvalues --- 0.07912 0.08259 0.08498 0.09154 0.09360 Eigenvalues --- 0.09441 0.09648 0.10112 0.10241 0.10265 Eigenvalues --- 0.10378 0.10676 0.10721 0.10742 0.11094 Eigenvalues --- 0.11548 0.12080 0.12092 0.13421 0.13710 Eigenvalues --- 0.13951 0.15074 0.15684 0.15778 0.15812 Eigenvalues --- 0.15940 0.15965 0.15984 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16018 0.16059 Eigenvalues --- 0.16071 0.16175 0.16401 0.16556 0.16639 Eigenvalues --- 0.17147 0.17293 0.17621 0.17837 0.18274 Eigenvalues --- 0.18725 0.19139 0.19370 0.19411 0.19559 Eigenvalues --- 0.19737 0.19961 0.20338 0.20901 0.21475 Eigenvalues --- 0.21723 0.23201 0.23589 0.23871 0.24848 Eigenvalues --- 0.24900 0.24936 0.24977 0.24992 0.24999 Eigenvalues --- 0.25011 0.25041 0.25221 0.25363 0.25560 Eigenvalues --- 0.25789 0.26068 0.26223 0.26624 0.27114 Eigenvalues --- 0.27241 0.27402 0.27533 0.27606 0.27682 Eigenvalues --- 0.27764 0.27977 0.28211 0.28420 0.28606 Eigenvalues --- 0.29975 0.30270 0.30375 0.30431 0.30565 Eigenvalues --- 0.30583 0.30617 0.30661 0.30732 0.30803 Eigenvalues --- 0.30827 0.30891 0.30915 0.30998 0.31066 Eigenvalues --- 0.31069 0.31118 0.31155 0.31280 0.31366 Eigenvalues --- 0.31545 0.31643 0.31715 0.31771 0.31869 Eigenvalues --- 0.31926 0.31933 0.31952 0.31960 0.32214 Eigenvalues --- 0.32858 0.33433 0.34024 0.37364 0.37942 Eigenvalues --- 0.38716 0.38862 0.39614 0.40295 0.40699 Eigenvalues --- 0.40756 0.40973 0.41059 0.41222 0.41404 Eigenvalues --- 0.41759 0.41793 0.42531 0.42974 0.43036 Eigenvalues --- 0.43164 0.43207 0.43326 0.43515 0.43926 Eigenvalues --- 0.44444 0.44898 0.45728 0.47257 0.49723 Eigenvalues --- 0.51746 0.52390 0.52634 0.53056 0.53115 Eigenvalues --- 0.53419 0.53489 0.53752 0.53984 0.54102 Eigenvalues --- 0.54136 0.54234 0.54275 0.54756 0.57405 Eigenvalues --- 0.65617 0.79376 0.88249 0.89957 0.90390 Eigenvalues --- 0.93657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.30217573D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.62D-04 SmlDif= 1.00D-05 RMS Error= 0.1152511453D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.62639 0.08463 0.21281 0.12431 -0.04815 Iteration 1 RMS(Cart)= 0.04076424 RMS(Int)= 0.00035139 Iteration 2 RMS(Cart)= 0.00087726 RMS(Int)= 0.00004488 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00004488 ITry= 1 IFail=0 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 7.42D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53623 0.00008 0.00011 0.00028 0.00039 2.53661 R2 2.59325 0.00019 0.00102 -0.00179 -0.00077 2.59247 R3 2.84728 0.00036 0.00028 0.00213 0.00241 2.84969 R4 2.88524 -0.00017 -0.00011 -0.00025 -0.00036 2.88488 R5 2.07378 0.00010 0.00084 -0.00116 -0.00032 2.07346 R6 2.71168 0.00051 0.00063 -0.00079 -0.00016 2.71152 R7 2.64882 0.00095 0.00068 0.00017 0.00085 2.64967 R8 2.91014 0.00008 0.00060 -0.00067 -0.00007 2.91007 R9 2.07470 0.00010 0.00057 -0.00058 -0.00001 2.07469 R10 2.68313 0.00000 -0.00029 0.00045 0.00016 2.68329 R11 2.83517 -0.00007 0.00032 0.00006 0.00038 2.83555 R12 2.06936 0.00021 0.00073 -0.00067 0.00006 2.06943 R13 2.69978 0.00009 -0.00086 0.00163 0.00077 2.70055 R14 2.04793 0.00012 0.00041 -0.00027 0.00014 2.04806 R15 2.72923 -0.00031 0.00043 -0.00229 -0.00186 2.72737 R16 1.83361 0.00000 0.00003 -0.00006 -0.00002 1.83359 R17 1.83434 -0.00007 0.00007 -0.00024 -0.00017 1.83417 R18 2.54478 -0.00002 -0.00009 0.00039 0.00030 2.54508 R19 2.28651 -0.00004 0.00035 -0.00111 -0.00076 2.28575 R20 2.72182 -0.00006 -0.00053 0.00104 0.00050 2.72232 R21 2.06705 0.00017 0.00062 -0.00038 0.00024 2.06729 R22 2.06233 0.00022 0.00056 -0.00022 0.00033 2.06266 R23 2.06109 0.00026 0.00067 -0.00003 0.00063 2.06173 R24 2.88417 -0.00043 -0.00071 -0.00022 -0.00095 2.88322 R25 2.07732 0.00008 0.00090 -0.00113 -0.00023 2.07709 R26 2.69761 -0.00045 -0.00028 0.00022 -0.00005 2.69756 R27 2.90344 -0.00065 -0.00073 0.00114 0.00041 2.90385 R28 2.89923 0.00088 0.00070 0.00119 0.00187 2.90109 R29 2.07360 -0.00001 0.00059 -0.00098 -0.00039 2.07321 R30 2.66073 0.00017 0.00155 -0.00193 -0.00038 2.66036 R31 2.70404 0.00041 -0.00087 0.00052 -0.00035 2.70369 R32 2.93488 -0.00016 0.00113 -0.00291 -0.00178 2.93310 R33 2.07392 0.00017 0.00077 -0.00084 -0.00007 2.07385 R34 2.68042 0.00126 0.00075 0.00164 0.00239 2.68281 R35 2.94363 0.00111 -0.00220 0.00727 0.00508 2.94871 R36 2.06985 0.00022 0.00065 -0.00029 0.00035 2.07020 R37 2.67152 -0.00022 -0.00035 0.00121 0.00086 2.67237 R38 2.06163 0.00012 0.00059 -0.00039 0.00020 2.06184 R39 2.71710 0.00012 0.00134 -0.00261 -0.00127 2.71583 R40 1.85055 0.00030 0.00047 -0.00078 -0.00031 1.85024 R41 1.84025 0.00023 -0.00010 0.00057 0.00047 1.84072 R42 2.51641 0.00068 -0.00017 0.00097 0.00079 2.51720 R43 2.28987 -0.00011 0.00035 -0.00081 -0.00047 2.28940 R44 1.85840 0.00010 0.00002 0.00000 0.00002 1.85842 R45 2.89575 0.00027 0.00064 -0.00017 0.00048 2.89623 R46 2.07352 0.00044 0.00118 -0.00091 0.00026 2.07378 R47 2.70144 -0.00002 -0.00011 -0.00030 -0.00042 2.70102 R48 2.87834 0.00020 -0.00022 0.00181 0.00160 2.87993 R49 2.91939 0.00015 0.00092 -0.00050 0.00042 2.91981 R50 2.07176 -0.00002 0.00061 -0.00109 -0.00049 2.07127 R51 2.69239 -0.00050 -0.00007 -0.00077 -0.00085 2.69154 R52 2.64731 0.00067 -0.00100 0.00274 0.00174 2.64905 R53 2.90670 -0.00009 0.00098 -0.00093 0.00006 2.90676 R54 2.07723 0.00010 0.00048 -0.00052 -0.00004 2.07720 R55 2.67818 0.00026 -0.00055 0.00168 0.00114 2.67931 R56 2.97769 -0.00172 -0.00186 -0.00235 -0.00420 2.97350 R57 2.06537 0.00017 0.00073 -0.00061 0.00012 2.06549 R58 2.69572 0.00026 -0.00003 0.00049 0.00046 2.69618 R59 2.05424 0.00004 0.00011 0.00043 0.00054 2.05478 R60 2.71790 0.00071 -0.00218 0.00415 0.00197 2.71986 R61 1.84238 -0.00005 0.00079 -0.00107 -0.00027 1.84210 R62 1.84640 0.00025 0.00036 -0.00040 -0.00004 1.84635 R63 2.52539 -0.00018 -0.00043 0.00008 -0.00036 2.52504 R64 2.29507 0.00020 0.00059 -0.00105 -0.00045 2.29461 R65 2.73018 -0.00007 0.00005 -0.00009 -0.00004 2.73014 R66 2.05783 0.00017 0.00059 -0.00026 0.00033 2.05816 R67 2.06333 0.00018 0.00051 -0.00015 0.00035 2.06369 R68 2.06341 0.00016 0.00051 -0.00019 0.00032 2.06373 R69 2.94409 0.00009 -0.00103 0.00254 0.00151 2.94560 R70 2.06674 0.00022 0.00043 -0.00019 0.00024 2.06698 R71 2.66949 -0.00093 0.00193 -0.00433 -0.00240 2.66709 R72 2.90027 0.00032 0.00093 0.00031 0.00124 2.90151 R73 2.93555 -0.00037 -0.00144 0.00153 0.00009 2.93564 R74 2.06372 0.00025 0.00085 -0.00090 -0.00005 2.06367 R75 2.73747 -0.00015 0.00020 -0.00087 -0.00068 2.73679 R76 2.59946 0.00007 0.00005 0.00024 0.00029 2.59975 R77 2.90151 0.00030 0.00132 -0.00104 0.00028 2.90178 R78 2.07696 0.00008 0.00057 -0.00094 -0.00037 2.07659 R79 2.69159 0.00013 0.00030 -0.00026 0.00003 2.69162 R80 2.89458 -0.00028 0.00039 -0.00150 -0.00111 2.89347 R81 2.07027 0.00026 0.00072 -0.00047 0.00025 2.07051 R82 2.67402 0.00025 -0.00025 0.00082 0.00056 2.67459 R83 2.07346 -0.00001 0.00084 -0.00143 -0.00059 2.07286 R84 1.84171 0.00019 0.00016 0.00027 0.00043 1.84214 R85 1.83585 0.00002 -0.00054 0.00080 0.00026 1.83611 R86 1.84876 -0.00010 -0.00002 -0.00019 -0.00021 1.84855 R87 2.54476 0.00027 -0.00077 0.00122 0.00045 2.54521 R88 2.28928 -0.00046 0.00131 -0.00259 -0.00128 2.28800 R89 2.72303 -0.00003 0.00029 -0.00027 0.00002 2.72305 R90 2.05897 0.00019 0.00052 -0.00012 0.00040 2.05938 R91 2.06571 0.00017 0.00041 -0.00005 0.00036 2.06607 R92 2.06398 0.00017 0.00046 -0.00009 0.00037 2.06436 A1 2.16389 -0.00013 -0.00133 0.00093 -0.00038 2.16351 A2 2.11305 0.00013 -0.00021 0.00197 0.00175 2.11481 A3 2.00594 0.00000 0.00156 -0.00286 -0.00132 2.00462 A4 1.93803 0.00009 -0.00082 0.00035 -0.00046 1.93757 A5 1.94257 -0.00018 -0.00094 0.00277 0.00184 1.94441 A6 1.89679 -0.00066 -0.00006 -0.00094 -0.00100 1.89579 A7 1.89370 -0.00020 -0.00127 -0.00065 -0.00191 1.89179 A8 1.93355 -0.00008 -0.00036 -0.00104 -0.00140 1.93215 A9 1.85785 0.00107 0.00361 -0.00053 0.00307 1.86092 A10 1.90835 0.00018 0.00029 0.00134 0.00165 1.91000 A11 1.89522 0.00000 0.00080 -0.00200 -0.00120 1.89401 A12 1.93178 -0.00025 -0.00038 -0.00126 -0.00164 1.93014 A13 1.88908 -0.00015 -0.00010 -0.00023 -0.00034 1.88874 A14 1.88537 0.00010 -0.00058 0.00027 -0.00031 1.88506 A15 1.95323 0.00013 -0.00003 0.00194 0.00191 1.95514 A16 1.93601 0.00011 0.00055 0.00036 0.00093 1.93694 A17 1.86219 -0.00006 -0.00092 -0.00116 -0.00208 1.86010 A18 1.94027 -0.00010 0.00159 -0.00179 -0.00021 1.94006 A19 1.92268 -0.00001 -0.00019 -0.00019 -0.00039 1.92229 A20 1.95771 -0.00002 -0.00041 0.00135 0.00095 1.95866 A21 1.84019 0.00008 -0.00073 0.00134 0.00061 1.84080 A22 2.13550 0.00003 0.00094 -0.00064 0.00031 2.13581 A23 2.06611 0.00005 0.00044 -0.00078 -0.00035 2.06576 A24 2.08156 -0.00007 -0.00139 0.00144 0.00005 2.08160 A25 2.00877 0.00015 -0.00117 0.00275 0.00162 2.01039 A26 2.03033 0.00048 0.00061 -0.00093 -0.00032 2.03001 A27 1.86769 -0.00008 0.00010 -0.00091 -0.00081 1.86688 A28 1.88635 -0.00015 -0.00010 -0.00123 -0.00133 1.88502 A29 2.08317 -0.00028 0.00131 -0.00021 0.00100 2.08418 A30 2.10539 0.00046 0.00012 0.00138 0.00140 2.10679 A31 2.09462 -0.00018 -0.00150 -0.00121 -0.00280 2.09182 A32 2.14210 -0.00060 0.00118 -0.00056 0.00062 2.14272 A33 1.94398 -0.00013 -0.00089 0.00114 0.00025 1.94423 A34 1.83408 0.00007 -0.00051 -0.00008 -0.00058 1.83350 A35 1.93801 -0.00020 -0.00030 -0.00050 -0.00079 1.93722 A36 1.90909 0.00005 0.00035 -0.00033 0.00002 1.90911 A37 1.91609 0.00012 0.00087 0.00016 0.00103 1.91712 A38 1.92102 0.00010 0.00044 -0.00043 0.00001 1.92103 A39 1.89287 0.00008 0.00016 -0.00022 -0.00007 1.89280 A40 1.93493 -0.00002 0.00259 -0.00352 -0.00088 1.93404 A41 1.95831 0.00027 -0.00101 0.00214 0.00112 1.95943 A42 1.92446 0.00020 -0.00111 0.00188 0.00078 1.92524 A43 1.88849 0.00008 0.00027 0.00015 0.00043 1.88891 A44 1.86438 -0.00060 -0.00100 -0.00030 -0.00133 1.86305 A45 1.90892 -0.00016 -0.00245 0.00091 -0.00156 1.90736 A46 1.96225 -0.00003 0.00001 0.00081 0.00088 1.96313 A47 1.98405 0.00106 0.00206 0.00182 0.00386 1.98791 A48 1.90573 -0.00013 0.00059 -0.00309 -0.00251 1.90322 A49 1.80632 -0.00038 -0.00011 -0.00076 -0.00086 1.80546 A50 1.88921 -0.00042 -0.00012 -0.00004 -0.00019 1.88901 A51 1.94159 -0.00024 0.00030 0.00007 0.00042 1.94202 A52 1.88829 0.00008 -0.00024 0.00038 0.00013 1.88842 A53 1.93906 0.00056 0.00203 0.00102 0.00303 1.94208 A54 1.86200 0.00005 -0.00108 -0.00082 -0.00192 1.86007 A55 1.88578 -0.00019 -0.00061 0.00145 0.00083 1.88661 A56 1.94613 -0.00029 -0.00054 -0.00220 -0.00273 1.94341 A57 1.96326 0.00003 0.00047 -0.00093 -0.00036 1.96289 A58 1.83035 0.00001 -0.00038 -0.00105 -0.00146 1.82889 A59 1.93494 -0.00029 0.00189 -0.00468 -0.00281 1.93213 A60 1.88806 0.00007 0.00020 -0.00047 -0.00029 1.88777 A61 1.94450 0.00015 -0.00089 0.00416 0.00324 1.94774 A62 1.89754 0.00003 -0.00139 0.00291 0.00153 1.89907 A63 1.89149 -0.00037 -0.00031 -0.00226 -0.00260 1.88889 A64 1.89772 0.00014 0.00017 0.00006 0.00024 1.89796 A65 1.90987 0.00000 -0.00035 -0.00083 -0.00117 1.90870 A66 1.91508 -0.00006 -0.00023 0.00187 0.00170 1.91678 A67 1.91646 0.00011 0.00022 0.00044 0.00065 1.91710 A68 1.93264 0.00017 0.00048 0.00064 0.00109 1.93373 A69 2.07720 0.00021 -0.00068 0.00158 0.00106 2.07826 A70 2.07377 0.00067 0.00198 -0.00349 -0.00151 2.07227 A71 1.85686 0.00132 0.00380 0.00004 0.00384 1.86070 A72 1.85746 0.00012 0.00100 -0.00038 0.00062 1.85808 A73 2.03236 -0.00070 -0.00066 0.00026 -0.00043 2.03193 A74 2.10784 0.00042 0.00078 -0.00032 0.00044 2.10827 A75 2.14289 0.00028 -0.00025 -0.00012 -0.00039 2.14249 A76 1.94368 0.00024 0.00239 -0.00080 0.00159 1.94527 A77 1.89129 0.00015 -0.00052 0.00065 0.00013 1.89142 A78 1.89618 0.00020 -0.00160 0.00218 0.00060 1.89678 A79 1.96022 -0.00013 0.00290 -0.00165 0.00123 1.96145 A80 1.92838 0.00002 0.00031 -0.00316 -0.00285 1.92553 A81 1.86310 -0.00025 -0.00063 -0.00159 -0.00221 1.86089 A82 1.92451 0.00000 -0.00044 0.00336 0.00291 1.92742 A83 1.94088 -0.00006 0.00077 -0.00227 -0.00150 1.93938 A84 1.97425 -0.00028 -0.00014 -0.00068 -0.00080 1.97345 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-0.00007 0.00222 -0.00092 0.00130 -0.67976 D192 -2.73861 -0.00016 0.00432 -0.00232 0.00199 -2.73662 D193 1.49526 -0.00009 0.00724 -0.00486 0.00240 1.49766 D194 -1.48859 0.00069 -0.05307 0.11202 0.05898 -1.42961 D195 1.65034 -0.00055 -0.05944 0.06023 0.00081 1.65115 D196 0.56009 0.00063 -0.05102 0.10839 0.05738 0.61747 D197 -2.58417 -0.00061 -0.05739 0.05661 -0.00079 -2.58496 D198 2.58449 0.00060 -0.05423 0.11094 0.05670 2.64119 D199 -0.55976 -0.00064 -0.06060 0.05916 -0.00147 -0.56123 D200 1.69439 0.00000 -0.00317 0.00409 0.00093 1.69532 D201 -0.40817 0.00000 -0.00364 0.00494 0.00130 -0.40687 D202 -2.49067 0.00029 -0.00236 0.00513 0.00277 -2.48790 D203 -0.38215 -0.00003 -0.00331 0.00379 0.00048 -0.38167 D204 -2.48472 -0.00002 -0.00378 0.00464 0.00086 -2.48386 D205 1.71597 0.00027 -0.00250 0.00483 0.00233 1.71830 D206 -2.47937 -0.00007 -0.00320 0.00342 0.00022 -2.47915 D207 1.70125 -0.00007 -0.00367 0.00426 0.00059 1.70184 D208 -0.38125 0.00022 -0.00239 0.00445 0.00206 -0.37919 D209 1.13131 0.00014 0.00080 -0.00168 -0.00087 1.13044 D210 -0.97450 0.00011 0.00146 -0.00255 -0.00108 -0.97558 D211 -3.01285 -0.00008 0.00129 -0.00326 -0.00196 -3.01481 D212 0.58325 0.00026 0.00144 0.01009 0.01152 0.59477 D213 2.72083 0.00009 0.00083 0.00961 0.01044 2.73127 D214 -1.52282 0.00014 0.00121 0.00982 0.01103 -1.51179 D215 -0.67774 0.00005 0.00303 -0.00348 -0.00045 -0.67819 D216 1.32941 -0.00009 0.00427 -0.00582 -0.00155 1.32786 D217 -2.95206 -0.00012 0.00575 -0.00756 -0.00181 -2.95387 D218 1.41981 0.00006 0.00356 -0.00481 -0.00125 1.41855 D219 -2.85623 -0.00008 0.00479 -0.00715 -0.00235 -2.85858 D220 -0.85452 -0.00010 0.00628 -0.00889 -0.00261 -0.85713 D221 -2.76567 0.00022 0.00458 -0.00525 -0.00067 -2.76634 D222 -0.75852 0.00008 0.00581 -0.00758 -0.00177 -0.76029 D223 1.24319 0.00006 0.00730 -0.00932 -0.00202 1.24117 D224 -2.86594 0.00008 -0.02832 0.04790 0.01957 -2.84636 D225 -0.74665 0.00002 -0.02801 0.04791 0.01990 -0.72675 D226 1.34566 0.00027 -0.02702 0.04802 0.02100 1.36666 D227 -0.95280 0.00002 -0.00328 0.00448 0.00120 -0.95160 D228 1.10556 -0.00006 -0.00010 0.00063 0.00053 1.10609 D229 -3.08368 -0.00001 -0.00181 0.00604 0.00424 -3.07944 D230 -2.96458 0.00008 -0.00315 0.00528 0.00212 -2.96246 D231 -0.90623 0.00000 0.00002 0.00144 0.00146 -0.90477 D232 1.18772 0.00005 -0.00169 0.00685 0.00517 1.19289 D233 1.28397 0.00014 -0.00443 0.00663 0.00219 1.28616 D234 -2.94086 0.00006 -0.00126 0.00278 0.00152 -2.93934 D235 -0.84691 0.00011 -0.00296 0.00819 0.00523 -0.84168 D236 1.11649 0.00004 0.00512 0.00262 0.00774 1.12423 D237 -1.11092 0.00010 0.00731 -0.00015 0.00716 -1.10376 D238 3.13053 0.00013 0.00566 0.00177 0.00743 3.13796 D239 3.11999 -0.00063 0.00137 -0.03374 -0.03233 3.08767 D240 -0.01897 0.00059 0.00762 0.01732 0.02489 0.00592 D241 3.13144 0.00002 -0.00210 0.00296 0.00086 3.13230 D242 -1.06254 -0.00001 -0.00228 0.00319 0.00091 -1.06162 D243 1.04259 0.00000 -0.00212 0.00272 0.00060 1.04319 Item Value Threshold Converged? Maximum Force 0.001720 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.352553 0.001800 NO RMS Displacement 0.040859 0.001200 NO Predicted change in Energy=-3.106279D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:35:23 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.766323 0.080540 -0.175161 2 6 0 5.518817 0.710808 0.234528 3 6 0 5.731139 1.941659 -0.643235 4 6 0 7.156767 2.483410 -0.429882 5 6 0 8.145502 1.361161 -0.309516 6 1 0 5.019109 2.717831 -0.333549 7 1 0 7.390786 3.099947 -1.304151 8 1 0 9.205778 1.585064 -0.326298 9 1 0 5.624359 0.962473 1.297278 10 8 0 6.459427 -0.325866 -0.080793 11 8 0 4.244001 0.188870 -0.027072 12 8 0 5.589781 1.606538 -2.015798 13 1 0 4.680905 1.289412 -2.137648 14 8 0 7.208944 3.371959 0.688150 15 1 0 7.363520 2.841382 1.486060 16 6 0 8.783355 -1.029163 -0.084390 17 8 0 8.501093 -2.230771 -0.623207 18 8 0 9.832716 -0.859653 0.492808 19 6 0 7.489820 -2.414531 -1.632591 20 1 0 7.391847 -1.527624 -2.265482 21 1 0 7.841002 -3.253366 -2.236272 22 1 0 6.526267 -2.655662 -1.181213 23 6 0 2.555621 -0.238292 1.632797 24 6 0 1.212120 -0.729740 -0.348692 25 6 0 1.800916 -2.134431 -0.156394 26 6 0 3.333241 -2.074653 0.083439 27 6 0 3.761081 -0.811824 0.894013 28 1 0 2.181934 -0.999366 2.332262 29 1 0 1.651265 -2.698940 -1.085534 30 1 0 3.556361 -2.960383 0.688272 31 1 0 4.549606 -1.057898 1.606841 32 1 0 1.592591 -0.302432 -1.284784 33 8 0 1.529330 0.137016 0.714328 34 8 0 -0.207097 -0.715886 -0.529310 35 8 0 1.206722 -2.794834 0.950991 36 1 0 0.367941 -3.183228 0.628118 37 8 0 4.034948 -2.169852 -1.140648 38 1 0 4.449060 -1.300887 -1.289691 39 6 0 2.911377 1.021205 2.438028 40 8 0 2.033005 2.021573 2.392462 41 8 0 3.924432 1.068080 3.100784 42 6 0 -2.077347 0.421313 0.426692 43 6 0 -3.799454 -1.012575 -0.447409 44 6 0 -3.332654 -1.937955 0.698495 45 6 0 -1.802045 -2.074881 0.765755 46 6 0 -1.051390 -0.698301 0.633566 47 1 0 -2.676261 0.514953 1.341466 48 1 0 -3.747428 -2.937691 0.506812 49 1 0 -1.580285 -2.511633 1.742865 50 1 0 -0.459216 -0.494992 1.522563 51 1 0 -3.840952 -1.553494 -1.399804 52 8 0 -2.912971 0.077526 -0.680780 53 8 0 -5.079192 -0.569800 -0.085046 54 8 0 -3.745798 -1.449058 1.963620 55 1 0 -4.695686 -1.239025 1.901700 56 8 0 -1.339971 -2.992139 -0.224581 57 1 0 -1.003132 -2.436739 -0.954439 58 6 0 -1.419056 1.776306 0.196029 59 8 0 -1.960744 2.455390 -0.819269 60 8 0 -0.520444 2.198694 0.894960 61 6 0 -1.406202 3.766578 -1.065242 62 1 0 -1.962967 4.156874 -1.916060 63 1 0 -1.536668 4.402114 -0.186801 64 1 0 -0.342859 3.686413 -1.300843 65 6 0 -7.438515 -0.271616 -0.503497 66 6 0 -6.940627 1.811361 0.618820 67 6 0 -5.853906 2.228756 -0.409817 68 6 0 -5.805870 1.254021 -1.595365 69 6 0 -6.007599 -0.186020 -1.115739 70 1 0 -8.126564 -0.573727 -1.298300 71 1 0 -4.876586 2.238099 0.092484 72 1 0 -6.669156 1.488264 -2.228103 73 1 0 -5.910134 -0.886636 -1.954104 74 1 0 -6.499416 1.242251 1.439804 75 8 0 -7.920465 0.969980 -0.036473 76 8 0 -7.592044 2.897663 1.155692 77 1 0 -7.645224 3.570379 0.452203 78 8 0 -6.164522 3.535809 -0.882981 79 1 0 -5.651023 3.661611 -1.698184 80 8 0 -4.670035 1.476931 -2.409829 81 1 0 -3.874437 1.280412 -1.875692 82 6 0 -7.468738 -1.352954 0.586130 83 8 0 -7.621550 -2.569229 0.028113 84 8 0 -7.311406 -1.162737 1.771457 85 1 0 1.298280 1.827014 1.768387 86 6 0 -7.595709 -3.681215 0.944206 87 1 0 -7.741134 -4.569776 0.330266 88 1 0 -6.635811 -3.725224 1.465739 89 1 0 -8.396740 -3.584059 1.680596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1367744 0.0224231 0.0208086 Leave Link 202 at Thu Mar 27 06:35:23 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 7757.1380529961 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:35:23 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= 1.07D-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= 721 721 721 721 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:35:25 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:35:26 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.005654 0.001963 0.001665 Rot= 1.000000 -0.000180 0.000107 0.000208 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= -2856.86452467209 Leave Link 401 at Thu Mar 27 06:35:31 2014, MaxMem= 1048576000 cpu: 43.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.96508228626 DIIS: error= 1.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96508228626 IErMin= 1 ErrMin= 1.65D-03 ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-03 BMatP= 3.10D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-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=1.26D-04 MaxDP=1.33D-02 OVMax= 1.30D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 E= -2856.97104270133 Delta-E= -0.005960415067 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97104270133 IErMin= 2 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 3.10D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.631D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.630D-01 0.106D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=1.40D-03 DE=-5.96D-03 OVMax= 3.33D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.91D-05 CP: 1.00D+00 1.07D+00 E= -2856.97106274488 Delta-E= -0.000020043550 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97106274488 IErMin= 2 ErrMin= 1.68D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-05 BMatP= 5.63D-05 IDIUse=3 WtCom= 3.85D-01 WtEn= 6.15D-01 Coeff-Com: -0.483D-01 0.640D+00 0.409D+00 Coeff-En: 0.000D+00 0.394D+00 0.606D+00 Coeff: -0.186D-01 0.489D+00 0.530D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=1.74D-03 DE=-2.00D-05 OVMax= 3.77D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.32D-06 CP: 1.00D+00 1.09D+00 3.30D-01 E= -2856.97110138326 Delta-E= -0.000038638378 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97110138326 IErMin= 2 ErrMin= 1.68D-04 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 5.63D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: -0.172D-01 0.185D+00 0.387D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.355D+00 0.645D+00 Coeff: -0.172D-01 0.185D+00 0.387D+00 0.445D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.53D-06 MaxDP=8.87D-04 DE=-3.86D-05 OVMax= 1.48D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97093846696 Delta-E= 0.000162916294 Rises=F Damp=F DIIS: error= 7.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97093846696 IErMin= 1 ErrMin= 7.28D-05 ErrMax= 7.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-06 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.53D-06 MaxDP=8.87D-04 DE= 1.63D-04 OVMax= 4.49D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.97094376119 Delta-E= -0.000005294223 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97094376119 IErMin= 2 ErrMin= 4.30D-05 ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D+00 0.683D+00 Coeff: 0.317D+00 0.683D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=4.38D-04 DE=-5.29D-06 OVMax= 6.67D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.46D-06 CP: 1.00D+00 9.95D-01 E= -2856.97094326007 Delta-E= 0.000000501122 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97094376119 IErMin= 2 ErrMin= 4.30D-05 ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-02 0.524D+00 0.469D+00 Coeff: 0.681D-02 0.524D+00 0.469D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=2.75D-04 DE= 5.01D-07 OVMax= 4.31D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.61D-07 CP: 1.00D+00 1.01D+00 4.78D-01 E= -2856.97094588506 Delta-E= -0.000002624993 Rises=F Damp=F DIIS: error= 8.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97094588506 IErMin= 4 ErrMin= 8.60D-06 ErrMax= 8.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02 0.315D+00 0.302D+00 0.389D+00 Coeff: -0.588D-02 0.315D+00 0.302D+00 0.389D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=3.40D-05 DE=-2.62D-06 OVMax= 5.93D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.01D+00 4.88D-01 4.68D-01 E= -2856.97094598812 Delta-E= -0.000000103058 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97094598812 IErMin= 5 ErrMin= 5.77D-07 ErrMax= 5.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-02 0.132D+00 0.129D+00 0.187D+00 0.555D+00 Coeff: -0.298D-02 0.132D+00 0.129D+00 0.187D+00 0.555D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=4.13D-06 DE=-1.03D-07 OVMax= 4.78D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 1.01D+00 4.89D-01 4.70D-01 7.91D-01 E= -2856.97094598970 Delta-E= -0.000000001581 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97094598970 IErMin= 6 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-03 0.270D-01 0.268D-01 0.450D-01 0.281D+00 0.621D+00 Coeff: -0.761D-03 0.270D-01 0.268D-01 0.450D-01 0.281D+00 0.621D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.79D-06 DE=-1.58D-09 OVMax= 2.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.01D+00 4.89D-01 4.73D-01 8.34D-01 CP: 8.28D-01 E= -2856.97094599002 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97094599002 IErMin= 7 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-04-0.255D-02-0.216D-02 0.358D-03 0.898D-01 0.374D+00 Coeff-Com: 0.540D+00 Coeff: -0.394D-04-0.255D-02-0.216D-02 0.358D-03 0.898D-01 0.374D+00 Coeff: 0.540D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.63D-09 MaxDP=9.85D-07 DE=-3.27D-10 OVMax= 1.54D-06 SCF Done: E(RB3LYP) = -2856.97094599 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0086 KE= 2.832498382916D+03 PE=-2.220418633466D+04 EE= 8.757578952755D+03 Leave Link 502 at Thu Mar 27 06:38:26 2014, MaxMem= 1048576000 cpu: 1391.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:38:26 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:38:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:39:21 2014, MaxMem= 1048576000 cpu: 433.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.55402479D+00-1.13491029D+00-2.45680394D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259586 0.000117081 -0.001046762 2 6 0.000436861 -0.000211288 -0.000014117 3 6 -0.000022192 -0.000340065 0.000098573 4 6 0.000225077 0.000117546 0.000342081 5 6 -0.000204906 -0.000117214 0.000024671 6 1 -0.000097791 0.000065686 -0.000108129 7 1 0.000075835 0.000030760 -0.000253065 8 1 0.000097486 0.000123478 0.000011542 9 1 0.000128970 0.000128392 0.000157343 10 8 0.000411798 -0.000197111 -0.000082704 11 8 -0.000424246 0.000128172 -0.000518131 12 8 -0.000025582 -0.000197471 -0.000040073 13 1 -0.000028031 0.000160424 -0.000067394 14 8 -0.000090010 -0.000161234 -0.000031751 15 1 0.000060448 -0.000005839 0.000009551 16 6 -0.001316140 -0.000834999 0.002361592 17 8 -0.000272187 0.000192741 -0.000722987 18 8 0.000830799 0.000711692 -0.000619470 19 6 0.000428138 0.000093801 -0.000088380 20 1 -0.000118295 0.000004208 0.000116037 21 1 -0.000048506 -0.000086050 -0.000185884 22 1 -0.000088718 0.000246860 -0.000047090 23 6 -0.000229984 -0.000293378 0.000005564 24 6 -0.000384505 -0.000390268 0.000287516 25 6 0.000330675 0.000279718 -0.000443058 26 6 -0.000322201 -0.000285845 0.000103407 27 6 0.000429386 0.000652996 0.000034886 28 1 -0.000074743 0.000090361 0.000267734 29 1 -0.000155481 -0.000021166 -0.000049472 30 1 0.000326785 -0.000071336 -0.000061615 31 1 -0.000064132 -0.000191546 0.000045715 32 1 0.000056355 -0.000122876 -0.000148464 33 8 0.001073032 0.001015701 -0.000209164 34 8 0.000240460 0.000386305 -0.000134718 35 8 -0.000185101 -0.000211676 0.000144797 36 1 -0.000163189 0.000275417 -0.000058773 37 8 -0.000454141 0.000370343 0.000420794 38 1 0.000324650 0.000009029 0.000318003 39 6 -0.000684598 -0.000773448 0.000428869 40 8 0.000131011 0.000064014 -0.000521608 41 8 0.000445528 0.000078868 -0.000152152 42 6 -0.000619812 0.001093242 0.000702203 43 6 0.000051876 -0.000711002 -0.000114212 44 6 -0.000085609 -0.000158316 0.000066008 45 6 0.000118585 0.000159110 -0.000660760 46 6 -0.000152241 -0.000144396 0.000030211 47 1 -0.000027437 -0.000222857 0.000331260 48 1 -0.000084006 -0.000036837 -0.000023295 49 1 0.000031151 -0.000180219 -0.000018147 50 1 -0.000213991 0.000178963 -0.000130549 51 1 0.000060754 -0.000078075 -0.000155582 52 8 -0.000254486 0.000087246 -0.000342274 53 8 0.000273786 0.000915719 0.000613978 54 8 0.000003907 0.000066897 -0.000092455 55 1 -0.000104158 0.000039288 -0.000008412 56 8 -0.000587601 -0.000750536 0.000480987 57 1 0.000279169 0.000108311 0.000126439 58 6 0.001577787 -0.001444067 -0.002628589 59 8 -0.000664523 0.000251741 0.000653904 60 8 -0.000493610 0.000589503 0.001158498 61 6 -0.000001024 -0.000140303 0.000069568 62 1 -0.000078351 -0.000002879 -0.000001481 63 1 -0.000002850 0.000099917 0.000004174 64 1 0.000063449 -0.000041501 0.000018264 65 6 -0.001408938 0.000305837 -0.000052738 66 6 -0.000294488 0.000243919 -0.000388685 67 6 -0.000202581 -0.000162726 0.000097465 68 6 -0.000238405 -0.000048844 0.000228433 69 6 -0.000059191 -0.000382789 0.000023106 70 1 0.000046618 -0.000253277 -0.000448883 71 1 0.000157015 0.000068230 0.000140035 72 1 -0.000168682 0.000006018 -0.000213153 73 1 -0.000240822 -0.000091823 -0.000024120 74 1 0.000116261 -0.000025438 0.000311853 75 8 0.000398291 -0.000236317 -0.000096301 76 8 0.000078518 -0.000065161 0.000332253 77 1 0.000054361 -0.000249478 -0.000165215 78 8 0.000277059 0.000010534 0.000012100 79 1 -0.000136176 0.000202565 0.000013364 80 8 0.000207063 -0.000368408 0.000292378 81 1 0.000311065 0.000192621 -0.000066985 82 6 0.004122592 0.000392799 -0.000034246 83 8 -0.001171562 -0.000379520 -0.000399041 84 8 -0.001429532 0.000253655 0.000521209 85 1 -0.000285767 -0.000146112 0.000301615 86 6 -0.000116748 0.000196959 0.000001343 87 1 -0.000055512 0.000021428 -0.000104929 88 1 0.000100253 0.000071546 0.000020734 89 1 -0.000009656 -0.000065952 0.000044952 ------------------------------------------------------------------- Cartesian Forces: Max 0.004122592 RMS 0.000500473 Leave Link 716 at Thu Mar 27 06:39:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001565139 RMS 0.000290521 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 = .29052D-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= -2.52D-05 DEPred=-3.11D-04 R= 8.10D-02 Trust test= 8.10D-02 RLast= 1.82D-01 DXMaxT set to 3.71D-01 ITU= -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00156 0.00297 0.00316 0.00377 0.00463 Eigenvalues --- 0.00531 0.00535 0.00588 0.00666 0.00787 Eigenvalues --- 0.00849 0.00910 0.01003 0.01022 0.01144 Eigenvalues --- 0.01190 0.01246 0.01274 0.01301 0.01332 Eigenvalues --- 0.01379 0.01409 0.01444 0.01483 0.01488 Eigenvalues --- 0.01498 0.01503 0.01553 0.01559 0.01577 Eigenvalues --- 0.01655 0.01682 0.01770 0.01870 0.02034 Eigenvalues --- 0.02155 0.02214 0.02281 0.02428 0.02537 Eigenvalues --- 0.02871 0.02950 0.03054 0.03117 0.03220 Eigenvalues --- 0.03401 0.03483 0.03765 0.04225 0.04286 Eigenvalues --- 0.04405 0.04451 0.04503 0.04549 0.04647 Eigenvalues --- 0.04727 0.04757 0.04831 0.04886 0.04966 Eigenvalues --- 0.05039 0.05068 0.05107 0.05164 0.05198 Eigenvalues --- 0.05247 0.05447 0.05602 0.05654 0.05706 Eigenvalues --- 0.05814 0.05924 0.06071 0.06222 0.06292 Eigenvalues --- 0.06368 0.06515 0.06595 0.06635 0.06717 Eigenvalues --- 0.06772 0.06836 0.06917 0.07055 0.07111 Eigenvalues --- 0.07175 0.07253 0.07552 0.07625 0.07701 Eigenvalues --- 0.08002 0.08269 0.08571 0.09146 0.09357 Eigenvalues --- 0.09474 0.09645 0.10122 0.10242 0.10267 Eigenvalues --- 0.10402 0.10670 0.10717 0.10746 0.11091 Eigenvalues --- 0.11556 0.11947 0.12110 0.13391 0.13701 Eigenvalues --- 0.13944 0.15096 0.15737 0.15753 0.15810 Eigenvalues --- 0.15947 0.15963 0.15984 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16007 0.16016 0.16043 0.16067 Eigenvalues --- 0.16113 0.16218 0.16396 0.16575 0.16717 Eigenvalues --- 0.17127 0.17338 0.17567 0.17824 0.18662 Eigenvalues --- 0.18794 0.19113 0.19393 0.19446 0.19558 Eigenvalues --- 0.19761 0.19926 0.20339 0.20962 0.21508 Eigenvalues --- 0.21730 0.23113 0.23654 0.23862 0.24788 Eigenvalues --- 0.24863 0.24947 0.24989 0.24998 0.25004 Eigenvalues --- 0.25023 0.25142 0.25224 0.25314 0.25554 Eigenvalues --- 0.26055 0.26190 0.26278 0.26637 0.27165 Eigenvalues --- 0.27298 0.27457 0.27527 0.27604 0.27680 Eigenvalues --- 0.27770 0.28047 0.28202 0.28441 0.29347 Eigenvalues --- 0.30041 0.30270 0.30374 0.30429 0.30563 Eigenvalues --- 0.30597 0.30617 0.30674 0.30703 0.30785 Eigenvalues --- 0.30827 0.30882 0.30917 0.30995 0.31066 Eigenvalues --- 0.31073 0.31128 0.31156 0.31279 0.31369 Eigenvalues --- 0.31545 0.31655 0.31718 0.31771 0.31871 Eigenvalues --- 0.31926 0.31933 0.31953 0.31969 0.32210 Eigenvalues --- 0.32898 0.33438 0.34029 0.37353 0.37944 Eigenvalues --- 0.38723 0.38879 0.39605 0.40327 0.40713 Eigenvalues --- 0.40767 0.40985 0.41060 0.41282 0.41364 Eigenvalues --- 0.41767 0.41792 0.42523 0.43008 0.43040 Eigenvalues --- 0.43176 0.43206 0.43315 0.43533 0.43922 Eigenvalues --- 0.44472 0.45120 0.45744 0.47260 0.49871 Eigenvalues --- 0.51693 0.52406 0.52641 0.53061 0.53125 Eigenvalues --- 0.53413 0.53490 0.53751 0.53984 0.54101 Eigenvalues --- 0.54137 0.54227 0.54273 0.54734 0.56980 Eigenvalues --- 0.65847 0.79771 0.88282 0.89950 0.90395 Eigenvalues --- 0.93652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.08925899D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.09D-04 SmlDif= 1.00D-05 RMS Error= 0.8787193188D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.50433 0.49084 -0.05533 0.07675 -0.01658 Iteration 1 RMS(Cart)= 0.02323503 RMS(Int)= 0.00011607 Iteration 2 RMS(Cart)= 0.00025302 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000788 ITry= 1 IFail=0 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 3.71D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53661 -0.00021 -0.00017 0.00020 0.00003 2.53665 R2 2.59247 -0.00017 0.00049 -0.00078 -0.00029 2.59218 R3 2.84969 -0.00060 -0.00108 0.00087 -0.00021 2.84948 R4 2.88488 -0.00006 0.00018 -0.00058 -0.00040 2.88448 R5 2.07346 0.00020 0.00026 0.00018 0.00044 2.07391 R6 2.71152 0.00013 0.00013 0.00000 0.00014 2.71166 R7 2.64967 0.00051 -0.00034 0.00135 0.00101 2.65068 R8 2.91007 0.00020 0.00010 0.00013 0.00023 2.91031 R9 2.07469 0.00008 0.00007 0.00026 0.00033 2.07502 R10 2.68329 0.00011 -0.00012 0.00028 0.00016 2.68345 R11 2.83555 -0.00029 -0.00013 -0.00019 -0.00032 2.83523 R12 2.06943 0.00024 0.00005 0.00063 0.00069 2.07011 R13 2.70055 -0.00012 -0.00046 0.00055 0.00009 2.70064 R14 2.04806 0.00012 -0.00002 0.00036 0.00034 2.04841 R15 2.72737 0.00053 0.00088 -0.00093 -0.00005 2.72731 R16 1.83359 -0.00002 0.00002 -0.00005 -0.00003 1.83356 R17 1.83417 0.00002 0.00009 -0.00017 -0.00008 1.83409 R18 2.54508 -0.00003 -0.00016 0.00031 0.00014 2.54522 R19 2.28575 0.00053 0.00039 -0.00018 0.00021 2.28596 R20 2.72232 -0.00001 -0.00032 0.00043 0.00011 2.72243 R21 2.06729 -0.00005 -0.00002 0.00020 0.00018 2.06747 R22 2.06266 0.00015 -0.00009 0.00064 0.00054 2.06321 R23 2.06173 0.00000 -0.00020 0.00071 0.00050 2.06223 R24 2.88322 0.00017 0.00035 -0.00074 -0.00040 2.88283 R25 2.07709 0.00013 0.00021 0.00010 0.00031 2.07740 R26 2.69756 0.00013 0.00003 -0.00014 -0.00011 2.69745 R27 2.90385 -0.00070 -0.00024 -0.00102 -0.00126 2.90258 R28 2.90109 -0.00046 -0.00076 0.00095 0.00018 2.90127 R29 2.07321 0.00010 0.00026 0.00002 0.00028 2.07349 R30 2.66036 0.00053 0.00036 0.00013 0.00048 2.66083 R31 2.70369 0.00033 0.00004 0.00028 0.00032 2.70401 R32 2.93310 0.00009 0.00093 -0.00108 -0.00015 2.93296 R33 2.07385 0.00007 0.00013 0.00016 0.00029 2.07414 R34 2.68281 0.00018 -0.00103 0.00214 0.00111 2.68392 R35 2.94871 -0.00019 -0.00261 0.00409 0.00148 2.95019 R36 2.07020 0.00009 -0.00008 0.00062 0.00054 2.07073 R37 2.67237 -0.00073 -0.00041 -0.00012 -0.00054 2.67183 R38 2.06184 0.00003 -0.00001 0.00037 0.00036 2.06219 R39 2.71583 0.00042 0.00073 -0.00078 -0.00005 2.71578 R40 1.85024 0.00005 0.00019 -0.00030 -0.00011 1.85013 R41 1.84072 0.00010 -0.00024 0.00047 0.00024 1.84095 R42 2.51720 0.00005 -0.00039 0.00094 0.00055 2.51775 R43 2.28940 0.00029 0.00026 -0.00010 0.00016 2.28955 R44 1.85842 0.00005 -0.00002 0.00003 0.00001 1.85844 R45 2.89623 0.00003 -0.00012 0.00006 -0.00005 2.89618 R46 2.07378 0.00027 0.00000 0.00077 0.00076 2.07454 R47 2.70102 -0.00004 0.00018 -0.00040 -0.00022 2.70080 R48 2.87993 -0.00033 -0.00077 0.00083 0.00006 2.87999 R49 2.91981 -0.00030 -0.00011 -0.00014 -0.00026 2.91955 R50 2.07127 0.00017 0.00030 0.00002 0.00032 2.07159 R51 2.69154 -0.00024 0.00039 -0.00106 -0.00067 2.69087 R52 2.64905 -0.00023 -0.00095 0.00157 0.00062 2.64967 R53 2.90676 0.00010 0.00011 0.00019 0.00030 2.90706 R54 2.07720 0.00007 0.00007 0.00026 0.00033 2.07753 R55 2.67931 -0.00003 -0.00059 0.00096 0.00036 2.67968 R56 2.97350 0.00095 0.00173 -0.00198 -0.00025 2.97325 R57 2.06549 0.00006 0.00004 0.00039 0.00043 2.06592 R58 2.69618 -0.00011 -0.00023 0.00026 0.00003 2.69621 R59 2.05478 -0.00019 -0.00022 0.00032 0.00010 2.05488 R60 2.71986 -0.00035 -0.00122 0.00175 0.00053 2.72040 R61 1.84210 0.00011 0.00023 -0.00028 -0.00005 1.84205 R62 1.84635 0.00007 0.00006 -0.00006 0.00000 1.84635 R63 2.52504 -0.00021 0.00013 -0.00026 -0.00013 2.52491 R64 2.29461 0.00051 0.00027 0.00002 0.00030 2.29491 R65 2.73014 -0.00010 0.00003 -0.00024 -0.00021 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-0.00259 -0.95419 D228 1.10609 0.00004 -0.00028 -0.00182 -0.00211 1.10398 D229 -3.07944 -0.00004 -0.00216 0.00108 -0.00108 -3.08052 D230 -2.96246 -0.00021 -0.00159 -0.00250 -0.00409 -2.96655 D231 -0.90477 0.00002 -0.00076 -0.00285 -0.00361 -0.90838 D232 1.19289 -0.00007 -0.00263 0.00005 -0.00258 1.19031 D233 1.28616 -0.00026 -0.00180 -0.00286 -0.00466 1.28149 D234 -2.93934 -0.00003 -0.00096 -0.00321 -0.00418 -2.94352 D235 -0.84168 -0.00012 -0.00284 -0.00031 -0.00315 -0.84483 D236 1.12423 -0.00019 -0.00261 0.00034 -0.00228 1.12196 D237 -1.10376 -0.00004 -0.00200 0.00149 -0.00051 -1.10427 D238 3.13796 -0.00007 -0.00237 0.00149 -0.00088 3.13708 D239 3.08767 0.00069 0.01821 0.00095 0.01912 3.10679 D240 0.00592 -0.00070 -0.01376 -0.00866 -0.02238 -0.01646 D241 3.13230 0.00000 -0.00065 0.00089 0.00024 3.13254 D242 -1.06162 -0.00004 -0.00069 0.00072 0.00003 -1.06159 D243 1.04319 0.00002 -0.00053 0.00078 0.00025 1.04344 Item Value Threshold Converged? Maximum Force 0.001565 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.132718 0.001800 NO RMS Displacement 0.023283 0.001200 NO Predicted change in Energy=-1.921881D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:39:21 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.768189 0.076167 -0.190336 2 6 0 5.524176 0.707722 0.236162 3 6 0 5.731367 1.937197 -0.644381 4 6 0 7.158478 2.479023 -0.440450 5 6 0 8.147494 1.356569 -0.326587 6 1 0 5.021232 2.714047 -0.331432 7 1 0 7.386590 3.094845 -1.317235 8 1 0 9.207872 1.580102 -0.351565 9 1 0 5.638486 0.961283 1.297796 10 8 0 6.462104 -0.329659 -0.085094 11 8 0 4.245572 0.188566 -0.015147 12 8 0 5.581704 1.599622 -2.015547 13 1 0 4.670052 1.288818 -2.132711 14 8 0 7.217803 3.367737 0.677157 15 1 0 7.382634 2.837481 1.473172 16 6 0 8.783217 -1.036062 -0.110589 17 8 0 8.499709 -2.227692 -0.670680 18 8 0 9.840657 -0.870458 0.453071 19 6 0 7.486728 -2.388816 -1.682302 20 1 0 7.387179 -1.487137 -2.293878 21 1 0 7.836470 -3.213490 -2.306504 22 1 0 6.523797 -2.639748 -1.234305 23 6 0 2.555201 -0.229440 1.644442 24 6 0 1.214616 -0.736955 -0.334811 25 6 0 1.806357 -2.138940 -0.131364 26 6 0 3.338141 -2.075235 0.110398 27 6 0 3.763708 -0.805780 0.913294 28 1 0 2.178932 -0.986206 2.347447 29 1 0 1.658890 -2.710094 -1.056966 30 1 0 3.563433 -2.957646 0.719775 31 1 0 4.551454 -1.046363 1.629140 32 1 0 1.593007 -0.318783 -1.276029 33 8 0 1.534474 0.141483 0.718111 34 8 0 -0.204965 -0.726689 -0.514161 35 8 0 1.209561 -2.793851 0.978635 36 1 0 0.373655 -3.188517 0.656093 37 8 0 4.040287 -2.174473 -1.112787 38 1 0 4.461105 -1.308299 -1.260104 39 6 0 2.904932 1.035240 2.442885 40 8 0 2.018063 2.028433 2.396518 41 8 0 3.922694 1.094689 3.097521 42 6 0 -2.076549 0.415151 0.432808 43 6 0 -3.794326 -1.022875 -0.437518 44 6 0 -3.331802 -1.939439 0.716989 45 6 0 -1.801369 -2.077625 0.789120 46 6 0 -1.050106 -0.702420 0.647942 47 1 0 -2.679387 0.511513 1.345202 48 1 0 -3.748156 -2.940179 0.533121 49 1 0 -1.582815 -2.505517 1.771112 50 1 0 -0.459637 -0.492018 1.536487 51 1 0 -3.833804 -1.570701 -1.386238 52 8 0 -2.906930 0.064821 -0.676403 53 8 0 -5.074173 -0.573314 -0.082703 54 8 0 -3.745816 -1.437258 1.976831 55 1 0 -4.694721 -1.223982 1.911474 56 8 0 -1.337469 -3.004356 -0.191520 57 1 0 -0.995143 -2.455710 -0.923928 58 6 0 -1.419113 1.770047 0.198942 59 8 0 -1.965959 2.448669 -0.813806 60 8 0 -0.531757 2.201536 0.906912 61 6 0 -1.422921 3.765716 -1.053414 62 1 0 -1.982190 4.154499 -1.903537 63 1 0 -1.560654 4.396533 -0.172434 64 1 0 -0.358335 3.696093 -1.287640 65 6 0 -7.429744 -0.270521 -0.526748 66 6 0 -6.944412 1.809618 0.604256 67 6 0 -5.840598 2.224894 -0.406702 68 6 0 -5.779381 1.253582 -1.594917 69 6 0 -5.991872 -0.186994 -1.122391 70 1 0 -8.108546 -0.573368 -1.329858 71 1 0 -4.871003 2.227592 0.110824 72 1 0 -6.632745 1.492086 -2.240095 73 1 0 -5.886505 -0.886379 -1.960876 74 1 0 -6.517147 1.239637 1.432483 75 8 0 -7.915861 0.970975 -0.066280 76 8 0 -7.601282 2.897565 1.130969 77 1 0 -7.646117 3.567678 0.424386 78 8 0 -6.136936 3.535989 -0.878060 79 1 0 -5.617123 3.660860 -1.689415 80 8 0 -4.630174 1.475141 -2.391198 81 1 0 -3.843201 1.275664 -1.845457 82 6 0 -7.470564 -1.352072 0.562221 83 8 0 -7.627523 -2.566952 0.001381 84 8 0 -7.358719 -1.160476 1.752393 85 1 0 1.278985 1.823082 1.781088 86 6 0 -7.636511 -3.678331 0.918296 87 1 0 -7.780215 -4.565381 0.301379 88 1 0 -6.688540 -3.734406 1.460550 89 1 0 -8.452135 -3.570476 1.637240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1367858 0.0224154 0.0208043 Leave Link 202 at Thu Mar 27 06:39:21 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 7757.1767533389 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:39:21 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-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= 721 721 721 721 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:39:24 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:39:24 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.001197 -0.001178 -0.001137 Rot= 1.000000 0.000431 -0.000003 0.000042 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= -2856.86436344490 Leave Link 401 at Thu Mar 27 06:39:29 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96831693788 DIIS: error= 1.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96831693788 IErMin= 1 ErrMin= 1.41D-03 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.364 Goal= None Shift= 0.000 GapD= 1.364 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.08D-05 MaxDP=1.13D-02 OVMax= 9.26D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 9.08D-05 CP: 1.00D+00 E= -2856.97129490926 Delta-E= -0.002977971377 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97129490926 IErMin= 2 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.566D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.565D-01 0.106D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=1.72D-03 DE=-2.98D-03 OVMax= 1.91D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 1.06D+00 E= -2856.97130132866 Delta-E= -0.000006419403 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97130132866 IErMin= 2 ErrMin= 1.19D-04 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 3.47D-05 IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 Coeff-Com: -0.464D-01 0.619D+00 0.427D+00 Coeff-En: 0.000D+00 0.441D+00 0.559D+00 Coeff: -0.186D-01 0.512D+00 0.506D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.96D-03 DE=-6.42D-06 OVMax= 2.32D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.86D-06 CP: 1.00D+00 1.08D+00 3.61D-01 E= -2856.97132771355 Delta-E= -0.000026384892 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97132771355 IErMin= 2 ErrMin= 1.19D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 3.47D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.170D-01 0.188D+00 0.355D+00 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.284D+00 0.716D+00 Coeff: -0.170D-01 0.188D+00 0.355D+00 0.474D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=8.17D-04 DE=-2.64D-05 OVMax= 1.10D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97109824391 Delta-E= 0.000229469648 Rises=F Damp=F DIIS: error= 7.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97109824391 IErMin= 1 ErrMin= 7.28D-05 ErrMax= 7.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-06 BMatP= 8.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=8.17D-04 DE= 2.29D-04 OVMax= 5.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.97110339700 Delta-E= -0.000005153095 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97110339700 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 8.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D+00 0.679D+00 Coeff: 0.321D+00 0.679D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=5.44D-04 DE=-5.15D-06 OVMax= 9.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 9.93D-01 E= -2856.97110276126 Delta-E= 0.000000635739 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97110339700 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 7.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-02 0.530D+00 0.466D+00 Coeff: 0.350D-02 0.530D+00 0.466D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.62D-04 DE= 6.36D-07 OVMax= 5.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.20D-07 CP: 1.00D+00 1.01D+00 4.95D-01 E= -2856.97110565421 Delta-E= -0.000002892946 Rises=F Damp=F DIIS: error= 8.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97110565421 IErMin= 4 ErrMin= 8.63D-06 ErrMax= 8.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-02 0.319D+00 0.295D+00 0.392D+00 Coeff: -0.593D-02 0.319D+00 0.295D+00 0.392D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=4.85D-05 DE=-2.89D-06 OVMax= 5.20D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.01D+00 4.93D-01 4.69D-01 E= -2856.97110573443 Delta-E= -0.000000080223 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97110573443 IErMin= 5 ErrMin= 6.29D-07 ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.130D+00 0.121D+00 0.181D+00 0.570D+00 Coeff: -0.281D-02 0.130D+00 0.121D+00 0.181D+00 0.570D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=3.58D-06 DE=-8.02D-08 OVMax= 4.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 1.01D+00 4.92D-01 4.67D-01 8.44D-01 E= -2856.97110573529 Delta-E= -0.000000000855 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97110573529 IErMin= 6 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-03 0.213D-01 0.203D-01 0.376D-01 0.300D+00 0.621D+00 Coeff: -0.587D-03 0.213D-01 0.203D-01 0.376D-01 0.300D+00 0.621D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=2.37D-06 DE=-8.55D-10 OVMax= 2.68D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.01D+00 4.92D-01 4.70D-01 8.85D-01 CP: 7.64D-01 E= -2856.97110573575 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97110573575 IErMin= 7 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-04-0.873D-03-0.551D-03 0.383D-02 0.129D+00 0.400D+00 Coeff-Com: 0.469D+00 Coeff: -0.677D-04-0.873D-03-0.551D-03 0.383D-02 0.129D+00 0.400D+00 Coeff: 0.469D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.36D-09 MaxDP=1.12D-06 DE=-4.69D-10 OVMax= 1.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.51D-09 CP: 1.00D+00 1.01D+00 4.92D-01 4.73D-01 8.91D-01 CP: 8.05D-01 6.03D-01 E= -2856.97110573573 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 5.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97110573575 IErMin= 8 ErrMin= 5.72D-08 ErrMax= 5.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-04-0.330D-02-0.298D-02-0.260D-02 0.390D-01 0.161D+00 Coeff-Com: 0.292D+00 0.516D+00 Coeff: 0.321D-04-0.330D-02-0.298D-02-0.260D-02 0.390D-01 0.161D+00 Coeff: 0.292D+00 0.516D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.66D-09 MaxDP=3.02D-07 DE= 2.18D-11 OVMax= 4.05D-07 SCF Done: E(RB3LYP) = -2856.97110574 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0086 KE= 2.832492852975D+03 PE=-2.220423136291D+04 EE= 8.757590650859D+03 Leave Link 502 at Thu Mar 27 06:42:39 2014, MaxMem= 1048576000 cpu: 1508.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:42:39 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:42:39 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 Thu Mar 27 06:43:33 2014, MaxMem= 1048576000 cpu: 431.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.52429655D+00-1.14276950D+00-2.42410944D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121944 -0.000124242 -0.000080406 2 6 0.000136889 0.000113390 0.000279542 3 6 -0.000001803 -0.000162573 0.000113965 4 6 0.000082184 0.000244634 0.000063923 5 6 -0.000001504 -0.000196637 0.000035764 6 1 -0.000000916 -0.000038316 -0.000163967 7 1 0.000061493 -0.000026888 -0.000023033 8 1 -0.000010252 0.000038595 0.000008715 9 1 -0.000015193 0.000018210 0.000075375 10 8 -0.000198466 -0.000213591 -0.000058725 11 8 0.000293261 0.000083712 -0.000116414 12 8 -0.000023505 -0.000111637 -0.000051772 13 1 -0.000028966 0.000095061 -0.000067495 14 8 -0.000043314 -0.000223352 -0.000142387 15 1 0.000038130 0.000011185 0.000054843 16 6 0.000241384 0.000285624 -0.000325801 17 8 -0.000449682 -0.000075526 -0.000094217 18 8 -0.000022262 0.000255289 0.000364249 19 6 0.000095082 0.000024529 -0.000064463 20 1 -0.000064868 -0.000074364 0.000061609 21 1 -0.000064813 0.000044827 0.000012221 22 1 0.000070836 0.000079354 -0.000013418 23 6 -0.000172646 -0.000140051 0.000164112 24 6 -0.000079744 -0.000292401 0.000101176 25 6 -0.000201634 -0.000133652 -0.000293170 26 6 -0.000082209 -0.000275047 0.000246029 27 6 0.000232344 0.000192480 -0.000164148 28 1 -0.000140893 -0.000014870 0.000030467 29 1 -0.000054625 0.000081165 -0.000008375 30 1 0.000163989 0.000102368 0.000003757 31 1 -0.000123326 -0.000052967 -0.000028991 32 1 -0.000021367 -0.000076808 -0.000005331 33 8 0.000376702 0.000619126 -0.000353903 34 8 0.000231824 0.000159214 -0.000102533 35 8 0.000242234 -0.000023227 0.000189022 36 1 -0.000235532 0.000378188 -0.000021456 37 8 -0.000384490 0.000360328 0.000138641 38 1 0.000144900 -0.000078853 0.000111151 39 6 -0.000216611 -0.000194819 0.000055349 40 8 0.000245519 -0.000199966 -0.000031678 41 8 0.000164712 0.000076261 -0.000012065 42 6 0.000233658 0.000892120 0.000337658 43 6 -0.000349202 -0.000535408 -0.000286202 44 6 -0.000120697 -0.000100731 -0.000076331 45 6 0.000283452 -0.000075235 -0.000405700 46 6 -0.000088967 -0.000002365 0.000124280 47 1 0.000215838 -0.000008530 0.000027434 48 1 -0.000066196 0.000106229 0.000112915 49 1 0.000013724 -0.000182301 -0.000171274 50 1 -0.000071753 0.000058952 -0.000139684 51 1 0.000016863 -0.000056825 0.000008041 52 8 0.000501361 -0.000090930 0.000227823 53 8 0.000116106 0.000135959 0.000764537 54 8 -0.000172047 -0.000100551 0.000037757 55 1 0.000011033 -0.000090999 -0.000146823 56 8 -0.000497687 -0.000507849 0.000458833 57 1 0.000153887 0.000180428 0.000018468 58 6 -0.000264314 -0.000398585 -0.000744147 59 8 -0.000072392 -0.000179679 0.000318803 60 8 0.000199484 -0.000036880 0.000393594 61 6 0.000037011 0.000136933 -0.000083425 62 1 0.000022262 -0.000075657 0.000082033 63 1 0.000019072 -0.000026252 -0.000075225 64 1 -0.000086141 -0.000003795 0.000026759 65 6 0.000567475 -0.000025362 -0.000458397 66 6 -0.000198964 0.000269855 -0.000045842 67 6 -0.000142982 -0.000124160 0.000100505 68 6 0.000146518 0.000257495 -0.000311013 69 6 -0.000163075 0.000248965 -0.000250007 70 1 0.000138556 -0.000262812 0.000031616 71 1 0.000061251 0.000011299 0.000020416 72 1 0.000001221 0.000039175 -0.000037726 73 1 -0.000172220 0.000000588 0.000005311 74 1 -0.000044315 0.000017529 0.000144560 75 8 0.000238714 -0.000272140 0.000030952 76 8 -0.000076319 -0.000176738 0.000321768 77 1 0.000146155 -0.000146927 -0.000058108 78 8 0.000181435 -0.000090757 -0.000216101 79 1 -0.000073144 0.000044920 0.000041532 80 8 -0.000617461 0.000024404 -0.000037519 81 1 0.000201618 0.000091351 -0.000297152 82 6 -0.001503858 0.000597099 0.000658614 83 8 0.000410947 -0.000416421 -0.000375343 84 8 0.000703526 0.000093931 -0.000070026 85 1 -0.000118013 0.000082706 0.000133973 86 6 -0.000035703 0.000096246 0.000026209 87 1 0.000011749 0.000100364 0.000008916 88 1 -0.000064721 -0.000029724 -0.000015081 89 1 0.000062446 -0.000002688 -0.000048342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503858 RMS 0.000234802 Leave Link 716 at Thu Mar 27 06:43:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714005 RMS 0.000212076 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 = .21208D-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= -1.60D-04 DEPred=-1.92D-04 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 6.2427D-01 3.2640D-01 Trust test= 8.31D-01 RLast= 1.09D-01 DXMaxT set to 3.71D-01 ITU= 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00132 0.00278 0.00316 0.00375 0.00437 Eigenvalues --- 0.00530 0.00547 0.00578 0.00671 0.00750 Eigenvalues --- 0.00851 0.00869 0.01005 0.01033 0.01144 Eigenvalues --- 0.01206 0.01255 0.01275 0.01301 0.01356 Eigenvalues --- 0.01384 0.01399 0.01477 0.01486 0.01498 Eigenvalues --- 0.01501 0.01520 0.01556 0.01561 0.01623 Eigenvalues --- 0.01656 0.01731 0.01857 0.01874 0.02035 Eigenvalues --- 0.02158 0.02216 0.02285 0.02426 0.02564 Eigenvalues --- 0.02881 0.02974 0.03096 0.03127 0.03217 Eigenvalues --- 0.03476 0.03735 0.03866 0.04240 0.04296 Eigenvalues --- 0.04409 0.04462 0.04545 0.04575 0.04655 Eigenvalues --- 0.04741 0.04760 0.04827 0.04938 0.04969 Eigenvalues --- 0.05035 0.05070 0.05156 0.05180 0.05244 Eigenvalues --- 0.05270 0.05440 0.05608 0.05657 0.05704 Eigenvalues --- 0.05844 0.05927 0.06083 0.06236 0.06337 Eigenvalues --- 0.06377 0.06537 0.06599 0.06641 0.06726 Eigenvalues --- 0.06835 0.06838 0.06987 0.07091 0.07124 Eigenvalues --- 0.07234 0.07259 0.07554 0.07620 0.07812 Eigenvalues --- 0.07976 0.08280 0.08617 0.09315 0.09376 Eigenvalues --- 0.09492 0.09672 0.10129 0.10242 0.10269 Eigenvalues --- 0.10452 0.10672 0.10719 0.10741 0.11288 Eigenvalues --- 0.11551 0.12101 0.12606 0.13517 0.13713 Eigenvalues --- 0.14063 0.15103 0.15656 0.15752 0.15852 Eigenvalues --- 0.15926 0.15963 0.15991 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16015 0.16018 0.16044 0.16100 Eigenvalues --- 0.16135 0.16238 0.16340 0.16579 0.16809 Eigenvalues --- 0.17102 0.17336 0.17676 0.17889 0.18666 Eigenvalues --- 0.18952 0.19320 0.19398 0.19430 0.19736 Eigenvalues --- 0.19826 0.20257 0.20380 0.21167 0.21540 Eigenvalues --- 0.21846 0.23515 0.23678 0.23857 0.24732 Eigenvalues --- 0.24931 0.24959 0.24993 0.24998 0.25006 Eigenvalues --- 0.25072 0.25188 0.25229 0.25530 0.25978 Eigenvalues --- 0.26070 0.26157 0.26636 0.26938 0.27307 Eigenvalues --- 0.27393 0.27510 0.27594 0.27676 0.27763 Eigenvalues --- 0.27941 0.28093 0.28431 0.28705 0.29847 Eigenvalues --- 0.30263 0.30362 0.30426 0.30486 0.30580 Eigenvalues --- 0.30592 0.30632 0.30665 0.30749 0.30825 Eigenvalues --- 0.30867 0.30915 0.30962 0.31064 0.31071 Eigenvalues --- 0.31123 0.31156 0.31265 0.31318 0.31517 Eigenvalues --- 0.31641 0.31713 0.31771 0.31867 0.31922 Eigenvalues --- 0.31933 0.31936 0.31956 0.32035 0.32852 Eigenvalues --- 0.33052 0.33440 0.35300 0.37519 0.37947 Eigenvalues --- 0.38813 0.39003 0.39650 0.40318 0.40716 Eigenvalues --- 0.40830 0.40929 0.41066 0.41278 0.41500 Eigenvalues --- 0.41761 0.42210 0.42873 0.43015 0.43102 Eigenvalues --- 0.43195 0.43233 0.43490 0.43608 0.44400 Eigenvalues --- 0.44800 0.45256 0.45809 0.47303 0.49925 Eigenvalues --- 0.51681 0.52395 0.52676 0.53070 0.53126 Eigenvalues --- 0.53421 0.53502 0.53746 0.53985 0.54101 Eigenvalues --- 0.54137 0.54237 0.54405 0.54675 0.57285 Eigenvalues --- 0.65917 0.80297 0.88283 0.89945 0.90394 Eigenvalues --- 0.93718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.48320873D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.79D-04 SmlDif= 1.00D-05 RMS Error= 0.5733976606D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.71691 0.15869 0.20158 -0.06309 -0.01409 Iteration 1 RMS(Cart)= 0.04000070 RMS(Int)= 0.00018580 Iteration 2 RMS(Cart)= 0.00056427 RMS(Int)= 0.00001262 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001262 ITry= 1 IFail=0 DXMaxC= 2.16D-01 DCOld= 1.00D+10 DXMaxT= 3.71D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53665 -0.00024 -0.00004 0.00003 -0.00001 2.53664 R2 2.59218 0.00008 0.00005 -0.00035 -0.00030 2.59188 R3 2.84948 -0.00055 -0.00005 -0.00024 -0.00029 2.84919 R4 2.88448 0.00004 0.00018 -0.00048 -0.00030 2.88418 R5 2.07391 0.00008 -0.00016 0.00086 0.00069 2.07460 R6 2.71166 -0.00004 -0.00009 0.00013 0.00004 2.71170 R7 2.65068 -0.00007 -0.00044 0.00149 0.00105 2.65173 R8 2.91031 0.00008 -0.00012 0.00024 0.00012 2.91043 R9 2.07502 -0.00007 -0.00012 0.00053 0.00041 2.07543 R10 2.68345 0.00012 -0.00003 0.00035 0.00032 2.68377 R11 2.83523 -0.00016 0.00005 -0.00057 -0.00052 2.83471 R12 2.07011 0.00002 -0.00024 0.00124 0.00099 2.07111 R13 2.70064 -0.00019 -0.00003 0.00004 0.00002 2.70065 R14 2.04841 0.00000 -0.00013 0.00063 0.00050 2.04891 R15 2.72731 0.00021 0.00007 -0.00077 -0.00069 2.72662 R16 1.83356 0.00000 0.00001 -0.00007 -0.00007 1.83349 R17 1.83409 0.00005 0.00003 -0.00019 -0.00017 1.83392 R18 2.54522 0.00012 0.00001 0.00066 0.00066 2.54588 R19 2.28596 0.00019 -0.00004 0.00024 0.00020 2.28616 R20 2.72243 -0.00003 0.00000 0.00018 0.00018 2.72261 R21 2.06747 -0.00009 -0.00010 0.00042 0.00032 2.06779 R22 2.06321 -0.00006 -0.00021 0.00092 0.00071 2.06392 R23 2.06223 -0.00009 -0.00024 0.00099 0.00075 2.06298 R24 2.88283 0.00010 0.00027 -0.00059 -0.00031 2.88252 R25 2.07740 0.00008 -0.00012 0.00067 0.00055 2.07795 R26 2.69745 0.00033 0.00009 0.00021 0.00029 2.69775 R27 2.90258 -0.00010 0.00049 -0.00157 -0.00108 2.90151 R28 2.90127 -0.00056 -0.00026 0.00004 -0.00021 2.90107 R29 2.07349 -0.00003 -0.00007 0.00045 0.00038 2.07387 R30 2.66083 0.00039 -0.00024 0.00078 0.00054 2.66137 R31 2.70401 -0.00003 -0.00009 -0.00021 -0.00030 2.70371 R32 2.93296 -0.00006 0.00002 -0.00129 -0.00128 2.93168 R33 2.07414 -0.00003 -0.00012 0.00058 0.00045 2.07460 R34 2.68392 -0.00004 -0.00060 0.00230 0.00170 2.68562 R35 2.95019 -0.00013 -0.00065 0.00373 0.00307 2.95326 R36 2.07073 -0.00005 -0.00020 0.00109 0.00088 2.07162 R37 2.67183 -0.00035 0.00018 -0.00066 -0.00048 2.67135 R38 2.06219 -0.00010 -0.00013 0.00068 0.00055 2.06274 R39 2.71578 0.00008 -0.00006 -0.00087 -0.00092 2.71485 R40 1.85013 0.00006 -0.00001 -0.00025 -0.00026 1.84987 R41 1.84095 -0.00002 -0.00010 0.00039 0.00028 1.84124 R42 2.51775 -0.00018 -0.00020 0.00103 0.00082 2.51857 R43 2.28955 0.00014 -0.00002 0.00032 0.00030 2.28985 R44 1.85844 -0.00001 -0.00002 -0.00004 -0.00007 1.85837 R45 2.89618 -0.00020 -0.00008 -0.00028 -0.00036 2.89581 R46 2.07454 -0.00010 -0.00035 0.00099 0.00064 2.07518 R47 2.70080 0.00028 0.00012 0.00013 0.00024 2.70104 R48 2.87999 -0.00057 -0.00009 -0.00042 -0.00051 2.87948 R49 2.91955 -0.00004 -0.00008 -0.00037 -0.00045 2.91910 R50 2.07159 0.00002 -0.00009 0.00048 0.00039 2.07198 R51 2.69087 0.00047 0.00030 -0.00033 -0.00003 2.69083 R52 2.64967 0.00022 -0.00023 0.00200 0.00177 2.65144 R53 2.90706 0.00021 -0.00012 0.00084 0.00071 2.90778 R54 2.07753 -0.00009 -0.00011 0.00048 0.00036 2.07789 R55 2.67968 -0.00012 -0.00013 0.00078 0.00065 2.68033 R56 2.97325 0.00071 0.00065 -0.00130 -0.00066 2.97260 R57 2.06592 -0.00008 -0.00016 0.00084 0.00068 2.06660 R58 2.69621 -0.00022 -0.00007 -0.00025 -0.00032 2.69590 R59 2.05488 -0.00014 -0.00001 0.00057 0.00056 2.05545 R60 2.72040 0.00083 -0.00018 0.00272 0.00255 2.72294 R61 1.84205 -0.00002 -0.00002 -0.00025 -0.00026 1.84179 R62 1.84635 0.00014 -0.00004 0.00013 0.00009 1.84644 R63 2.52491 -0.00025 0.00011 -0.00029 -0.00018 2.52473 R64 2.29491 0.00036 -0.00010 0.00060 0.00050 2.29542 R65 2.72993 0.00003 0.00006 -0.00029 -0.00023 2.72970 R66 2.05854 -0.00010 -0.00015 0.00069 0.00054 2.05908 R67 2.06407 -0.00008 -0.00016 0.00069 0.00053 2.06460 R68 2.06409 -0.00009 -0.00015 0.00063 0.00048 2.06457 R69 2.94533 -0.00043 0.00013 -0.00035 -0.00022 2.94512 R70 2.06791 -0.00004 -0.00030 0.00149 0.00119 2.06910 R71 2.66555 -0.00036 0.00051 -0.00308 -0.00257 2.66299 R72 2.90137 -0.00017 -0.00010 -0.00003 -0.00013 2.90125 R73 2.93541 0.00022 0.00019 0.00032 0.00051 2.93591 R74 2.06439 0.00008 -0.00027 0.00127 0.00100 2.06538 R75 2.73629 -0.00014 0.00016 -0.00061 -0.00044 2.73585 R76 2.59968 -0.00019 0.00002 0.00000 0.00002 2.59971 R77 2.90247 0.00016 -0.00033 0.00045 0.00012 2.90258 R78 2.07694 0.00006 -0.00011 0.00062 0.00051 2.07745 R79 2.69176 -0.00001 -0.00008 0.00005 -0.00004 2.69172 R80 2.89300 0.00039 0.00022 -0.00053 -0.00031 2.89269 R81 2.07127 0.00003 -0.00028 0.00137 0.00109 2.07236 R82 2.67503 -0.00013 -0.00018 0.00041 0.00023 2.67526 R83 2.07293 -0.00002 -0.00003 0.00002 -0.00001 2.07293 R84 1.84219 -0.00007 -0.00005 0.00013 0.00007 1.84226 R85 1.83614 -0.00007 0.00001 0.00005 0.00006 1.83620 R86 1.84860 -0.00002 -0.00001 -0.00015 -0.00016 1.84844 R87 2.54595 0.00037 -0.00019 0.00169 0.00150 2.54746 R88 2.28784 0.00001 0.00005 -0.00060 -0.00055 2.28729 R89 2.72277 -0.00014 0.00006 -0.00062 -0.00056 2.72221 R90 2.05980 -0.00008 -0.00017 0.00080 0.00063 2.06043 R91 2.06649 -0.00006 -0.00017 0.00077 0.00060 2.06710 R92 2.06470 -0.00008 -0.00014 0.00066 0.00051 2.06521 A1 2.16402 0.00019 -0.00008 0.00088 0.00079 2.16481 A2 2.11617 -0.00012 -0.00052 0.00198 0.00145 2.11762 A3 2.00276 -0.00007 0.00059 -0.00282 -0.00222 2.00054 A4 1.93671 0.00005 0.00042 -0.00025 0.00017 1.93688 A5 1.94382 -0.00007 0.00021 -0.00046 -0.00025 1.94357 A6 1.89494 -0.00002 0.00034 -0.00187 -0.00153 1.89341 A7 1.89180 0.00009 0.00024 -0.00022 0.00002 1.89182 A8 1.93240 0.00002 0.00009 0.00024 0.00033 1.93273 A9 1.86307 -0.00008 -0.00138 0.00269 0.00131 1.86438 A10 1.91004 -0.00001 -0.00010 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2.44227 D103 2.54377 -0.00011 0.00015 -0.01814 -0.01797 2.52580 D104 -1.67720 0.00004 0.00092 -0.01985 -0.01893 -1.69613 D105 0.44447 -0.00010 0.00054 -0.01902 -0.01848 0.42599 D106 0.45550 -0.00008 0.00011 -0.02033 -0.02021 0.43529 D107 2.51772 0.00007 0.00088 -0.02205 -0.02117 2.49655 D108 -1.64380 -0.00007 0.00050 -0.02121 -0.02072 -1.66452 D109 1.95873 0.00011 -0.00298 0.01972 0.01670 1.97544 D110 -0.24037 0.00005 -0.00332 0.02309 0.01980 -0.22057 D111 -2.32256 0.00019 -0.00311 0.02119 0.01808 -2.30449 D112 2.28096 -0.00009 0.00066 0.00148 0.00214 2.28310 D113 -1.93408 -0.00004 0.00170 0.00204 0.00374 -1.93034 D114 0.20020 0.00008 0.00114 0.00247 0.00361 0.20381 D115 -0.07907 0.00012 0.00010 0.00757 0.00766 -0.07140 D116 3.09129 0.00010 -0.00205 0.00086 -0.00119 3.09010 D117 -3.05699 0.00018 0.00460 -0.00045 0.00415 -3.05284 D118 1.15225 0.00006 0.00386 -0.00035 0.00351 1.15576 D119 -0.97115 0.00001 0.00369 -0.00020 0.00349 -0.96766 D120 1.13380 0.00018 0.00419 -0.00034 0.00385 1.13765 D121 -0.94014 0.00006 0.00346 -0.00024 0.00322 -0.93693 D122 -3.06355 0.00001 0.00329 -0.00009 0.00320 -3.06035 D123 -1.00465 0.00018 0.00460 -0.00106 0.00353 -1.00111 D124 -3.07859 0.00006 0.00386 -0.00096 0.00290 -3.07569 D125 1.08119 0.00002 0.00369 -0.00081 0.00288 1.08407 D126 1.21834 0.00000 -0.00198 0.00350 0.00152 1.21985 D127 -0.85255 0.00010 -0.00231 0.00427 0.00196 -0.85059 D128 -2.90608 -0.00003 -0.00238 0.00358 0.00120 -2.90488 D129 2.35646 0.00009 0.00042 0.00723 0.00765 2.36411 D130 -0.84063 -0.00003 0.00076 -0.00107 -0.00031 -0.84094 D131 -1.85659 0.00003 0.00028 0.00635 0.00662 -1.84996 D132 1.22951 -0.00009 0.00061 -0.00195 -0.00134 1.22817 D133 0.23617 0.00018 0.00030 0.00732 0.00762 0.24379 D134 -2.96092 0.00005 0.00063 -0.00098 -0.00034 -2.96127 D135 1.44503 0.00001 0.00189 0.00733 0.00922 1.45425 D136 -0.62279 0.00000 0.00221 0.00672 0.00893 -0.61386 D137 -2.75319 0.00021 0.00323 0.00740 0.01063 -2.74256 D138 -0.61144 -0.00009 0.00206 0.00590 0.00797 -0.60347 D139 -2.67926 -0.00009 0.00239 0.00529 0.00768 -2.67158 D140 1.47353 0.00012 0.00340 0.00597 0.00938 1.48290 D141 -2.74758 -0.00006 0.00139 0.00761 0.00900 -2.73858 D142 1.46778 -0.00006 0.00171 0.00700 0.00872 1.47650 D143 -0.66262 0.00015 0.00273 0.00768 0.01041 -0.65220 D144 -0.38935 0.00006 -0.00094 -0.00615 -0.00709 -0.39644 D145 -2.50761 0.00011 -0.00061 -0.00594 -0.00655 -2.51417 D146 1.69158 -0.00042 -0.00094 -0.00656 -0.00750 1.68408 D147 -2.69016 0.00050 0.00090 0.01730 0.01820 -2.67196 D148 -0.58935 0.00026 0.00016 0.01638 0.01655 -0.57280 D149 1.43936 0.00080 0.00047 0.01744 0.01792 1.45728 D150 0.79507 0.00004 -0.00072 -0.00256 -0.00329 0.79178 D151 2.88106 0.00008 -0.00011 -0.00383 -0.00394 2.87712 D152 -1.37760 -0.00027 -0.00120 -0.00277 -0.00397 -1.38158 D153 2.86218 0.00009 -0.00102 -0.00236 -0.00338 2.85880 D154 -1.33501 0.00013 -0.00040 -0.00363 -0.00403 -1.33905 D155 0.68951 -0.00022 -0.00150 -0.00257 -0.00407 0.68544 D156 -1.34170 0.00005 -0.00184 -0.00237 -0.00421 -1.34592 D157 0.74429 0.00009 -0.00122 -0.00364 -0.00487 0.73942 D158 2.76881 -0.00026 -0.00232 -0.00258 -0.00490 2.76391 D159 0.85501 -0.00005 -0.00027 -0.00081 -0.00109 0.85392 D160 3.00522 0.00005 0.00067 -0.00013 0.00053 3.00575 D161 -1.23906 0.00007 0.00032 0.00010 0.00042 -1.23865 D162 -2.07195 0.00009 -0.00202 -0.00086 -0.00289 -2.07483 D163 -0.02835 0.00009 -0.00169 -0.00009 -0.00177 -0.03012 D164 2.08355 0.00005 -0.00128 -0.00135 -0.00263 2.08093 D165 2.15633 0.00002 -0.00254 -0.00009 -0.00263 2.15370 D166 -2.08326 0.00003 -0.00220 0.00069 -0.00152 -2.08478 D167 0.02865 -0.00001 -0.00180 -0.00057 -0.00237 0.02627 D168 0.10002 0.00001 -0.00190 -0.00050 -0.00240 0.09762 D169 2.14362 0.00002 -0.00156 0.00028 -0.00128 2.14233 D170 -2.02766 -0.00002 -0.00116 -0.00098 -0.00214 -2.02980 D171 1.76068 0.00017 0.00105 0.00386 0.00490 1.76558 D172 -0.43736 0.00011 0.00033 0.00358 0.00391 -0.43345 D173 -2.51236 -0.00002 0.00039 0.00431 0.00470 -2.50766 D174 2.76789 -0.00027 0.00250 -0.00885 -0.00634 2.76155 D175 -1.45790 -0.00032 0.00265 -0.01254 -0.00989 -1.46779 D176 0.68688 0.00022 0.00291 -0.00886 -0.00594 0.68094 D177 3.09975 -0.00005 0.00047 -0.00518 -0.00471 3.09505 D178 0.01449 0.00010 0.00013 0.00324 0.00338 0.01787 D179 3.13843 0.00000 0.00014 -0.00121 -0.00107 3.13736 D180 -1.05526 -0.00001 0.00026 -0.00182 -0.00156 -1.05682 D181 1.05334 0.00001 0.00024 -0.00164 -0.00140 1.05194 D182 -2.56131 0.00051 -0.00011 0.00087 0.00076 -2.56055 D183 1.60282 -0.00014 -0.00124 0.00320 0.00195 1.60477 D184 -0.49867 0.00005 -0.00057 0.00100 0.00043 -0.49824 D185 1.68782 0.00029 0.00007 -0.00157 -0.00150 1.68632 D186 -0.43124 -0.00036 -0.00106 0.00076 -0.00030 -0.43155 D187 -2.53273 -0.00016 -0.00039 -0.00144 -0.00183 -2.53456 D188 -0.51440 0.00053 0.00022 -0.00125 -0.00103 -0.51543 D189 -2.63346 -0.00012 -0.00091 0.00108 0.00017 -2.63329 D190 1.54824 0.00008 -0.00023 -0.00112 -0.00136 1.54688 D191 -0.68364 0.00007 0.00101 -0.00362 -0.00261 -0.68625 D192 -2.74047 -0.00004 0.00094 -0.00507 -0.00412 -2.74459 D193 1.49218 0.00003 0.00122 -0.00729 -0.00608 1.48610 D194 -1.43756 0.00026 -0.00065 0.02632 0.02566 -1.41191 D195 1.68536 -0.00030 -0.00248 0.02604 0.02356 1.70893 D196 0.60771 0.00023 -0.00020 0.02448 0.02428 0.63198 D197 -2.55255 -0.00033 -0.00202 0.02420 0.02218 -2.53037 D198 2.63340 0.00021 -0.00062 0.02807 0.02745 2.66085 D199 -0.52685 -0.00034 -0.00244 0.02780 0.02536 -0.50149 D200 1.69995 -0.00001 -0.00156 0.00711 0.00555 1.70550 D201 -0.40214 -0.00001 -0.00159 0.00707 0.00548 -0.39666 D202 -2.48139 -0.00005 -0.00236 0.00855 0.00619 -2.47520 D203 -0.37789 -0.00002 -0.00124 0.00617 0.00493 -0.37297 D204 -2.47999 -0.00003 -0.00127 0.00613 0.00486 -2.47513 D205 1.72395 -0.00007 -0.00204 0.00761 0.00557 1.72952 D206 -2.47543 -0.00004 -0.00121 0.00601 0.00481 -2.47062 D207 1.70566 -0.00005 -0.00123 0.00597 0.00474 1.71040 D208 -0.37359 -0.00008 -0.00200 0.00745 0.00545 -0.36814 D209 1.12961 0.00002 0.00028 0.00037 0.00065 1.13026 D210 -0.97675 -0.00001 0.00035 -0.00017 0.00018 -0.97657 D211 -3.01591 0.00017 0.00042 0.00035 0.00077 -3.01514 D212 0.60114 -0.00012 -0.00284 0.01103 0.00819 0.60933 D213 2.73683 0.00002 -0.00245 0.01048 0.00803 2.74487 D214 -1.50571 0.00002 -0.00272 0.01097 0.00825 -1.49746 D215 -0.68046 0.00014 0.00093 -0.00852 -0.00759 -0.68805 D216 1.32643 0.00004 0.00083 -0.01079 -0.00996 1.31647 D217 -2.95433 -0.00017 0.00046 -0.01189 -0.01142 -2.96575 D218 1.41565 0.00015 0.00117 -0.00917 -0.00799 1.40765 D219 -2.86065 0.00005 0.00107 -0.01143 -0.01036 -2.87101 D220 -0.85822 -0.00016 0.00070 -0.01253 -0.01183 -0.87005 D221 -2.76931 0.00005 0.00104 -0.00852 -0.00748 -2.77679 D222 -0.76242 -0.00004 0.00093 -0.01079 -0.00986 -0.77227 D223 1.24001 -0.00026 0.00056 -0.01189 -0.01132 1.22869 D224 -2.83846 -0.00006 -0.00164 0.02062 0.01898 -2.81948 D225 -0.71785 0.00012 -0.00193 0.01950 0.01757 -0.70028 D226 1.37622 -0.00003 -0.00235 0.02147 0.01912 1.39533 D227 -0.95419 0.00060 0.00032 0.00915 0.00947 -0.94472 D228 1.10398 0.00005 0.00027 0.00537 0.00564 1.10962 D229 -3.08052 -0.00008 -0.00016 0.00636 0.00620 -3.07432 D230 -2.96655 0.00056 0.00057 0.01049 0.01107 -2.95549 D231 -0.90838 0.00001 0.00052 0.00671 0.00723 -0.90114 D232 1.19031 -0.00013 0.00009 0.00770 0.00779 1.19810 D233 1.28149 0.00075 0.00079 0.01213 0.01292 1.29441 D234 -2.94352 0.00020 0.00074 0.00835 0.00909 -2.93443 D235 -0.84483 0.00007 0.00030 0.00934 0.00964 -0.83519 D236 1.12196 -0.00006 -0.00011 0.00242 0.00231 1.12427 D237 -1.10427 0.00001 -0.00070 0.00141 0.00071 -1.10356 D238 3.13708 0.00004 -0.00054 0.00264 0.00210 3.13918 D239 3.10679 -0.00021 -0.00053 -0.00206 -0.00260 3.10419 D240 -0.01646 0.00034 0.00125 -0.00184 -0.00058 -0.01704 D241 3.13254 -0.00001 0.00001 0.00052 0.00053 3.13307 D242 -1.06159 -0.00002 0.00009 0.00022 0.00031 -1.06128 D243 1.04344 0.00002 0.00002 0.00058 0.00060 1.04404 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.215942 0.001800 NO RMS Displacement 0.040001 0.001200 NO Predicted change in Energy=-8.145058D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:43:34 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 7.780944 0.045867 -0.145142 2 6 0 5.537659 0.698853 0.252309 3 6 0 5.769439 1.925546 -0.625707 4 6 0 7.198566 2.454239 -0.401898 5 6 0 8.174911 1.322504 -0.274932 6 1 0 5.061854 2.709426 -0.323955 7 1 0 7.444487 3.067432 -1.276367 8 1 0 9.237872 1.535916 -0.286747 9 1 0 5.639182 0.951887 1.315747 10 8 0 6.470122 -0.347629 -0.055145 11 8 0 4.256722 0.193766 -0.018155 12 8 0 5.636712 1.587259 -1.998615 13 1 0 4.720602 1.296581 -2.131349 14 8 0 7.249656 3.342031 0.716857 15 1 0 7.408580 2.810781 1.513305 16 6 0 8.781744 -1.078373 -0.057295 17 8 0 8.491634 -2.261169 -0.633349 18 8 0 9.831621 -0.931543 0.525611 19 6 0 7.494972 -2.395051 -1.665088 20 1 0 7.411441 -1.480427 -2.259916 21 1 0 7.848836 -3.210145 -2.300111 22 1 0 6.522975 -2.647299 -1.236883 23 6 0 2.536204 -0.215007 1.611601 24 6 0 1.209734 -0.720538 -0.376423 25 6 0 1.796441 -2.122945 -0.162409 26 6 0 3.326948 -2.063157 0.084054 27 6 0 3.751798 -0.799122 0.898953 28 1 0 2.141748 -0.969947 2.307013 29 1 0 1.649120 -2.698920 -1.085328 30 1 0 3.551811 -2.951454 0.685829 31 1 0 4.526002 -1.049683 1.626499 32 1 0 1.587553 -0.312038 -1.322342 33 8 0 1.535775 0.166804 0.667480 34 8 0 -0.210086 -0.709548 -0.552545 35 8 0 1.191190 -2.769556 0.949027 36 1 0 0.355555 -3.164203 0.626177 37 8 0 4.028128 -2.149962 -1.140335 38 1 0 4.462652 -1.287761 -1.271235 39 6 0 2.882221 1.044374 2.418893 40 8 0 1.995666 2.038546 2.375091 41 8 0 3.901481 1.103827 3.071488 42 6 0 -2.080182 0.425407 0.405189 43 6 0 -3.802955 -1.012914 -0.454399 44 6 0 -3.328738 -1.935646 0.690086 45 6 0 -1.797015 -2.068449 0.752339 46 6 0 -1.050842 -0.690763 0.612234 47 1 0 -2.676690 0.519608 1.322364 48 1 0 -3.742438 -2.936766 0.501223 49 1 0 -1.570918 -2.498958 1.731879 50 1 0 -0.457553 -0.480798 1.499366 51 1 0 -3.854708 -1.557885 -1.404408 52 8 0 -2.917509 0.075086 -0.698958 53 8 0 -5.078287 -0.562011 -0.081773 54 8 0 -3.738335 -1.445313 1.956410 55 1 0 -4.688407 -1.236075 1.897323 56 8 0 -1.336066 -2.990137 -0.234183 57 1 0 -0.996397 -2.436818 -0.964374 58 6 0 -1.425657 1.781007 0.169003 59 8 0 -1.985845 2.463994 -0.833341 60 8 0 -0.534280 2.212591 0.872306 61 6 0 -1.450671 3.784466 -1.071062 62 1 0 -2.020465 4.175386 -1.913547 63 1 0 -1.582600 4.409996 -0.185087 64 1 0 -0.387917 3.720525 -1.316152 65 6 0 -7.442227 -0.280169 -0.486180 66 6 0 -6.949895 1.807396 0.624620 67 6 0 -5.866468 2.224277 -0.407914 68 6 0 -5.827208 1.249666 -1.594433 69 6 0 -6.016824 -0.189924 -1.109853 70 1 0 -8.134518 -0.595329 -1.273746 71 1 0 -4.886935 2.230648 0.091105 72 1 0 -6.699993 1.478004 -2.217922 73 1 0 -5.921270 -0.894869 -1.944847 74 1 0 -6.504522 1.244453 1.448809 75 8 0 -7.927570 0.959674 -0.024603 76 8 0 -7.604027 2.893914 1.157680 77 1 0 -7.671516 3.556483 0.445751 78 8 0 -6.174767 3.534104 -0.875044 79 1 0 -5.684764 3.653451 -1.705591 80 8 0 -4.703308 1.478768 -2.424213 81 1 0 -3.898530 1.287518 -1.902159 82 6 0 -7.448768 -1.355678 0.609403 83 8 0 -7.573607 -2.577145 0.052909 84 8 0 -7.336399 -1.157019 1.798072 85 1 0 1.254603 1.836391 1.761047 86 6 0 -7.545085 -3.684959 0.973271 87 1 0 -7.665944 -4.578024 0.359554 88 1 0 -6.592594 -3.711251 1.510486 89 1 0 -8.359804 -3.599192 1.696615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1370846 0.0223869 0.0207802 Leave Link 202 at Thu Mar 27 06:43:34 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 7756.8760100500 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:43:34 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= 1.07D-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= 717 717 717 717 717 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:43:36 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:43:37 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.001855 -0.000995 0.001208 Rot= 1.000000 0.000053 0.000174 0.000312 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= -2856.86336549604 Leave Link 401 at Thu Mar 27 06:43:42 2014, MaxMem= 1048576000 cpu: 43.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.96663760842 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96663760842 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-03 BMatP= 2.51D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.360 Goal= None Shift= 0.000 GapD= 1.360 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.03D-04 MaxDP=6.04D-03 OVMax= 8.72D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.03D-04 CP: 1.00D+00 E= -2856.97124263695 Delta-E= -0.004605028531 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97124263695 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-05 BMatP= 2.51D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.535D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.534D-01 0.105D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=1.17D-03 DE=-4.61D-03 OVMax= 2.46D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.16D-05 CP: 1.00D+00 1.06D+00 E= -2856.97124354458 Delta-E= -0.000000907632 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97124354458 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-05 BMatP= 5.01D-05 IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 Coeff-Com: -0.468D-01 0.636D+00 0.411D+00 Coeff-En: 0.000D+00 0.496D+00 0.504D+00 Coeff: -0.222D-01 0.562D+00 0.460D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=9.93D-04 DE=-9.08D-07 OVMax= 2.27D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.32D-06 CP: 1.00D+00 1.08D+00 4.16D-01 E= -2856.97130581473 Delta-E= -0.000062270148 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97130581473 IErMin= 4 ErrMin= 6.62D-05 ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 5.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.207D+00 0.283D+00 0.527D+00 Coeff: -0.181D-01 0.207D+00 0.283D+00 0.527D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=4.18D-04 DE=-6.23D-05 OVMax= 7.42D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97110702350 Delta-E= 0.000198791227 Rises=F Damp=F DIIS: error= 7.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97110702350 IErMin= 1 ErrMin= 7.08D-05 ErrMax= 7.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-06 BMatP= 8.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=4.18D-04 DE= 1.99D-04 OVMax= 5.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.97111127857 Delta-E= -0.000004255069 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97111127857 IErMin= 2 ErrMin= 5.38D-05 ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 8.30D-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= 0.207 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=5.21D-04 DE=-4.26D-06 OVMax= 8.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 1.00D+00 9.85D-01 E= -2856.97111160317 Delta-E= -0.000000324597 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97111160317 IErMin= 2 ErrMin= 5.38D-05 ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 4.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02 0.488D+00 0.509D+00 Coeff: 0.284D-02 0.488D+00 0.509D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.80D-04 DE=-3.25D-07 OVMax= 4.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.37D-07 CP: 1.00D+00 1.00D+00 5.33D-01 E= -2856.97111467327 Delta-E= -0.000003070103 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97111467327 IErMin= 4 ErrMin= 5.10D-06 ErrMax= 5.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-08 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.285D+00 0.312D+00 0.409D+00 Coeff: -0.595D-02 0.285D+00 0.312D+00 0.409D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=2.22D-05 DE=-3.07D-06 OVMax= 3.68D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.00D+00 5.30D-01 4.64D-01 E= -2856.97111474467 Delta-E= -0.000000071403 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97111474467 IErMin= 5 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 9.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.135D+00 0.148D+00 0.217D+00 0.504D+00 Coeff: -0.320D-02 0.135D+00 0.148D+00 0.217D+00 0.504D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=6.70D-06 DE=-7.14D-08 OVMax= 1.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 1.00D+00 5.30D-01 4.65D-01 8.26D-01 E= -2856.97111474600 Delta-E= -0.000000001330 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97111474600 IErMin= 6 ErrMin= 5.31D-07 ErrMax= 5.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-03 0.243D-01 0.272D-01 0.504D-01 0.306D+00 0.593D+00 Coeff: -0.726D-03 0.243D-01 0.272D-01 0.504D-01 0.306D+00 0.593D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=2.95D-06 DE=-1.33D-09 OVMax= 5.97D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.00D+00 5.31D-01 4.72D-01 8.76D-01 CP: 7.01D-01 E= -2856.97111474658 Delta-E= -0.000000000582 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97111474658 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-04-0.140D-02-0.122D-02 0.493D-02 0.129D+00 0.372D+00 Coeff-Com: 0.496D+00 Coeff: -0.631D-04-0.140D-02-0.122D-02 0.493D-02 0.129D+00 0.372D+00 Coeff: 0.496D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.10D-09 MaxDP=1.04D-06 DE=-5.82D-10 OVMax= 1.37D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.75D-09 CP: 1.00D+00 1.00D+00 5.31D-01 4.74D-01 8.83D-01 CP: 7.49D-01 6.34D-01 E= -2856.97111474633 Delta-E= 0.000000000258 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97111474658 IErMin= 8 ErrMin= 4.11D-08 ErrMax= 4.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 5.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-04-0.335D-02-0.357D-02-0.292D-02 0.341D-01 0.130D+00 Coeff-Com: 0.258D+00 0.588D+00 Coeff: 0.406D-04-0.335D-02-0.357D-02-0.292D-02 0.341D-01 0.130D+00 Coeff: 0.258D+00 0.588D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.55D-09 MaxDP=2.08D-07 DE= 2.58D-10 OVMax= 2.77D-07 SCF Done: E(RB3LYP) = -2856.97111475 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0086 KE= 2.832475814905D+03 PE=-2.220364469882D+04 EE= 8.757321759114D+03 Leave Link 502 at Thu Mar 27 06:46:52 2014, MaxMem= 1048576000 cpu: 1514.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:46:53 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:46:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:47:47 2014, MaxMem= 1048576000 cpu: 430.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.55151479D+00-1.10781242D+00-2.47325962D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085161 -0.000167190 0.000077506 2 6 -0.000083789 0.000329532 0.000589567 3 6 -0.000032829 -0.000082265 0.000105443 4 6 -0.000071912 0.000411420 -0.000153056 5 6 0.000253810 -0.000218647 0.000011162 6 1 0.000148690 -0.000158824 -0.000236171 7 1 0.000000255 -0.000121458 0.000273131 8 1 -0.000151482 -0.000062568 -0.000041471 9 1 -0.000127752 -0.000102157 -0.000215875 10 8 -0.000314534 -0.000157619 -0.000125872 11 8 0.000774534 0.000042679 0.000072820 12 8 -0.000073655 -0.000013831 -0.000152700 13 1 -0.000013302 0.000050425 -0.000045711 14 8 0.000048502 -0.000193814 -0.000197321 15 1 -0.000021203 -0.000000378 0.000110152 16 6 0.000503496 0.000117440 -0.000214572 17 8 -0.000364274 0.000171605 -0.000123545 18 8 -0.000347666 0.000269688 0.000206572 19 6 -0.000051771 -0.000131233 -0.000100071 20 1 -0.000075784 -0.000263140 0.000081202 21 1 -0.000145847 0.000199843 0.000173513 22 1 0.000218911 0.000128539 -0.000191784 23 6 -0.000305474 -0.000186731 0.000622923 24 6 0.000181929 -0.000366437 0.000243048 25 6 -0.000654751 -0.000574461 -0.000074984 26 6 -0.000016846 -0.000249169 0.000481130 27 6 0.000284220 -0.000150456 -0.000083565 28 1 -0.000074286 -0.000027340 -0.000216602 29 1 0.000067857 0.000140820 0.000157499 30 1 0.000063186 0.000320237 -0.000095356 31 1 -0.000281608 0.000053279 -0.000201768 32 1 -0.000204783 -0.000028615 0.000243914 33 8 0.000297563 0.000396474 -0.000486650 34 8 0.000110027 0.000341884 -0.000449514 35 8 0.001169876 0.000210562 0.000364440 36 1 0.000079511 0.000128154 -0.000655405 37 8 -0.000173150 0.000236153 -0.000121828 38 1 0.000072553 -0.000143786 0.000181147 39 6 0.000379884 0.000749600 -0.000940507 40 8 0.000269117 -0.000631264 0.000445676 41 8 -0.000309952 -0.000063895 0.000433974 42 6 -0.000013186 0.000314271 0.000117740 43 6 -0.000211540 -0.000023532 -0.000224614 44 6 -0.000169331 -0.000253175 0.000337901 45 6 -0.000389379 -0.000006583 0.000159189 46 6 0.000113204 0.000219672 0.000374806 47 1 0.000170852 0.000070926 -0.000150756 48 1 0.000081936 0.000147850 0.000126479 49 1 -0.000153863 -0.000090713 -0.000342802 50 1 -0.000176917 -0.000064413 -0.000259216 51 1 0.000006189 0.000239673 0.000071336 52 8 -0.000219595 0.000006092 -0.000533644 53 8 -0.000081781 0.000150121 -0.000259529 54 8 0.000259471 -0.000229456 -0.000102586 55 1 0.000000216 0.000151605 -0.000024816 56 8 -0.000708722 -0.000418408 0.000395363 57 1 0.000242335 0.000082053 -0.000105414 58 6 -0.000927810 0.000231765 -0.000047343 59 8 0.000088238 -0.000388234 0.000081445 60 8 0.000060568 -0.000128892 0.000004646 61 6 0.000123533 0.000266235 -0.000046377 62 1 0.000179108 -0.000076476 0.000225297 63 1 0.000059593 -0.000112349 -0.000230703 64 1 -0.000250435 0.000057457 0.000043793 65 6 0.000599422 -0.000494121 -0.000664667 66 6 -0.000016115 0.000176705 0.000575146 67 6 0.000313813 0.000031567 0.000092520 68 6 -0.000429715 0.000353476 -0.000298972 69 6 0.000242935 0.000109272 0.000102570 70 1 0.000308891 -0.000097011 0.000315198 71 1 -0.000090437 -0.000079356 -0.000181340 72 1 0.000323827 0.000038006 0.000135469 73 1 -0.000121247 0.000094022 0.000090550 74 1 -0.000183784 0.000192245 -0.000143327 75 8 -0.000189306 -0.000005298 0.000176472 76 8 -0.000086050 -0.000316332 0.000085337 77 1 0.000211985 0.000011636 0.000028344 78 8 -0.000036407 -0.000167599 -0.000427367 79 1 0.000023610 0.000037279 0.000083475 80 8 0.000462610 -0.000443286 0.000515220 81 1 0.000103054 0.000084959 0.000202220 82 6 -0.001702821 -0.000106450 0.000149408 83 8 0.000329113 -0.000014132 -0.000156273 84 8 0.000740507 0.000215900 -0.000007190 85 1 -0.000008585 0.000027604 -0.000092452 86 6 -0.000028699 -0.000164140 0.000102788 87 1 0.000042607 0.000239680 0.000180602 88 1 -0.000210141 -0.000077935 -0.000066437 89 1 0.000205815 0.000004769 -0.000157981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702821 RMS 0.000291111 Leave Link 716 at Thu Mar 27 06:47:47 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 0.002567860 RMS 0.000298897 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 = .29890D-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= -9.01D-06 DEPred=-8.15D-05 R= 1.11D-01 Trust test= 1.11D-01 RLast= 1.59D-01 DXMaxT set to 3.71D-01 ITU= 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00087 0.00243 0.00317 0.00384 0.00430 Eigenvalues --- 0.00520 0.00565 0.00600 0.00672 0.00719 Eigenvalues --- 0.00842 0.00882 0.01005 0.01034 0.01154 Eigenvalues --- 0.01232 0.01265 0.01275 0.01301 0.01364 Eigenvalues --- 0.01386 0.01400 0.01477 0.01486 0.01499 Eigenvalues --- 0.01509 0.01527 0.01557 0.01569 0.01624 Eigenvalues --- 0.01667 0.01771 0.01864 0.01977 0.02158 Eigenvalues --- 0.02214 0.02268 0.02384 0.02422 0.02568 Eigenvalues --- 0.02907 0.02978 0.03112 0.03168 0.03444 Eigenvalues --- 0.03584 0.03760 0.04059 0.04288 0.04322 Eigenvalues --- 0.04407 0.04463 0.04548 0.04579 0.04652 Eigenvalues --- 0.04744 0.04762 0.04863 0.04942 0.04998 Eigenvalues --- 0.05069 0.05092 0.05175 0.05211 0.05252 Eigenvalues --- 0.05298 0.05435 0.05616 0.05676 0.05741 Eigenvalues --- 0.05895 0.05925 0.06135 0.06242 0.06378 Eigenvalues --- 0.06383 0.06525 0.06601 0.06664 0.06745 Eigenvalues --- 0.06836 0.06882 0.06974 0.07064 0.07145 Eigenvalues --- 0.07234 0.07319 0.07565 0.07618 0.07856 Eigenvalues --- 0.07970 0.08303 0.08666 0.09378 0.09456 Eigenvalues --- 0.09480 0.09676 0.10131 0.10239 0.10270 Eigenvalues --- 0.10503 0.10673 0.10720 0.10739 0.11396 Eigenvalues --- 0.11545 0.12112 0.12591 0.13496 0.13692 Eigenvalues --- 0.14052 0.15102 0.15552 0.15761 0.15862 Eigenvalues --- 0.15955 0.15990 0.15992 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16011 0.16016 0.16029 0.16077 0.16103 Eigenvalues --- 0.16139 0.16234 0.16455 0.16579 0.17022 Eigenvalues --- 0.17260 0.17387 0.17739 0.18133 0.18667 Eigenvalues --- 0.19145 0.19357 0.19414 0.19416 0.19765 Eigenvalues --- 0.20152 0.20285 0.20407 0.21251 0.21512 Eigenvalues --- 0.21840 0.23449 0.23693 0.23962 0.24676 Eigenvalues --- 0.24949 0.24965 0.24993 0.25001 0.25011 Eigenvalues --- 0.25120 0.25216 0.25397 0.25530 0.25932 Eigenvalues --- 0.26074 0.26209 0.26632 0.26921 0.27331 Eigenvalues --- 0.27404 0.27544 0.27632 0.27684 0.27757 Eigenvalues --- 0.28080 0.28324 0.28429 0.29690 0.30249 Eigenvalues --- 0.30334 0.30413 0.30427 0.30573 0.30591 Eigenvalues --- 0.30623 0.30663 0.30739 0.30824 0.30858 Eigenvalues --- 0.30915 0.30945 0.31060 0.31071 0.31105 Eigenvalues --- 0.31156 0.31224 0.31298 0.31510 0.31620 Eigenvalues --- 0.31708 0.31768 0.31825 0.31867 0.31925 Eigenvalues --- 0.31933 0.31954 0.31983 0.32686 0.32882 Eigenvalues --- 0.33431 0.34184 0.35720 0.37581 0.38212 Eigenvalues --- 0.38745 0.38950 0.39649 0.40514 0.40714 Eigenvalues --- 0.40864 0.41036 0.41084 0.41433 0.41583 Eigenvalues --- 0.41816 0.42494 0.42996 0.43068 0.43183 Eigenvalues --- 0.43189 0.43411 0.43486 0.44408 0.44464 Eigenvalues --- 0.45051 0.45712 0.46555 0.47288 0.50268 Eigenvalues --- 0.51953 0.52473 0.52690 0.53084 0.53184 Eigenvalues --- 0.53444 0.53500 0.53742 0.53987 0.54103 Eigenvalues --- 0.54141 0.54240 0.54404 0.54958 0.64195 Eigenvalues --- 0.65938 0.80137 0.88284 0.89948 0.90421 Eigenvalues --- 0.93782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.99915266D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.56D-04 SmlDif= 1.00D-05 RMS Error= 0.5470066557D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.55777 0.52404 -0.02142 -0.06690 0.00651 Iteration 1 RMS(Cart)= 0.01628590 RMS(Int)= 0.00004162 Iteration 2 RMS(Cart)= 0.00014155 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000422 ITry= 1 IFail=0 DXMaxC= 7.54D-02 DCOld= 1.00D+10 DXMaxT= 3.71D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 -0.00024 0.00003 -0.00014 -0.00012 2.53653 R2 2.59188 -0.00009 0.00007 -0.00044 -0.00037 2.59151 R3 2.84919 -0.00056 0.00024 -0.00057 -0.00033 2.84885 R4 2.88418 0.00009 0.00008 -0.00023 -0.00015 2.88402 R5 2.07460 -0.00024 -0.00029 -0.00011 -0.00040 2.07420 R6 2.71170 -0.00017 -0.00001 -0.00022 -0.00023 2.71147 R7 2.65173 -0.00057 -0.00033 0.00018 -0.00015 2.65158 R8 2.91043 0.00004 -0.00004 0.00006 0.00002 2.91045 R9 2.07543 -0.00027 -0.00015 -0.00040 -0.00055 2.07488 R10 2.68377 0.00019 -0.00012 0.00049 0.00037 2.68413 R11 2.83471 0.00003 0.00022 -0.00024 -0.00001 2.83470 R12 2.07111 -0.00029 -0.00038 -0.00004 -0.00042 2.07069 R13 2.70065 -0.00018 0.00004 0.00002 0.00006 2.70071 R14 2.04891 -0.00016 -0.00019 0.00001 -0.00017 2.04874 R15 2.72662 0.00016 0.00020 -0.00050 -0.00029 2.72633 R16 1.83349 0.00000 0.00003 -0.00001 0.00001 1.83350 R17 1.83392 0.00009 0.00006 -0.00001 0.00004 1.83397 R18 2.54588 0.00005 -0.00027 0.00037 0.00010 2.54598 R19 2.28616 -0.00017 -0.00011 -0.00026 -0.00038 2.28578 R20 2.72261 0.00007 -0.00005 0.00029 0.00025 2.72286 R21 2.06779 -0.00026 -0.00011 -0.00028 -0.00039 2.06740 R22 2.06392 -0.00030 -0.00025 -0.00015 -0.00040 2.06352 R23 2.06298 -0.00030 -0.00025 -0.00005 -0.00030 2.06267 R24 2.88252 0.00011 0.00005 -0.00022 -0.00017 2.88235 R25 2.07795 -0.00009 -0.00023 -0.00004 -0.00027 2.07768 R26 2.69775 0.00029 -0.00015 0.00066 0.00051 2.69826 R27 2.90151 0.00006 0.00038 -0.00040 -0.00002 2.90149 R28 2.90107 0.00028 0.00021 0.00011 0.00032 2.90139 R29 2.07387 -0.00029 -0.00017 -0.00054 -0.00070 2.07316 R30 2.66137 0.00021 -0.00021 0.00059 0.00038 2.66175 R31 2.70371 0.00100 0.00015 0.00044 0.00059 2.70430 R32 2.93168 -0.00010 0.00047 -0.00126 -0.00080 2.93088 R33 2.07460 -0.00021 -0.00018 -0.00026 -0.00044 2.07416 R34 2.68562 -0.00092 -0.00052 0.00092 0.00040 2.68602 R35 2.95326 -0.00034 -0.00096 0.00254 0.00158 2.95484 R36 2.07162 -0.00030 -0.00033 -0.00007 -0.00040 2.07122 R37 2.67135 -0.00011 0.00021 -0.00036 -0.00015 2.67120 R38 2.06274 -0.00035 -0.00020 -0.00039 -0.00060 2.06215 R39 2.71485 0.00090 0.00035 0.00002 0.00037 2.71522 R40 1.84987 0.00010 0.00009 -0.00007 0.00002 1.84989 R41 1.84124 -0.00012 -0.00008 0.00022 0.00014 1.84137 R42 2.51857 -0.00064 -0.00027 -0.00003 -0.00030 2.51827 R43 2.28985 -0.00003 -0.00014 -0.00009 -0.00024 2.28961 R44 1.85837 0.00006 0.00003 0.00008 0.00011 1.85848 R45 2.89581 0.00040 0.00019 0.00018 0.00037 2.89618 R46 2.07518 -0.00021 -0.00020 -0.00026 -0.00046 2.07472 R47 2.70104 -0.00023 -0.00015 -0.00013 -0.00028 2.70076 R48 2.87948 -0.00043 0.00032 -0.00088 -0.00056 2.87892 R49 2.91910 0.00008 0.00021 -0.00012 0.00009 2.91919 R50 2.07198 -0.00018 -0.00017 -0.00031 -0.00048 2.07150 R51 2.69083 -0.00035 -0.00009 -0.00024 -0.00033 2.69050 R52 2.65144 -0.00063 -0.00064 0.00078 0.00015 2.65158 R53 2.90778 -0.00019 -0.00029 0.00078 0.00049 2.90827 R54 2.07789 -0.00019 -0.00013 -0.00036 -0.00049 2.07740 R55 2.68033 -0.00022 -0.00020 0.00044 0.00025 2.68058 R56 2.97260 0.00112 0.00002 0.00122 0.00124 2.97383 R57 2.06660 -0.00030 -0.00026 -0.00030 -0.00055 2.06605 R58 2.69590 -0.00013 0.00017 -0.00031 -0.00014 2.69576 R59 2.05545 -0.00032 -0.00022 -0.00029 -0.00051 2.05494 R60 2.72294 -0.00114 -0.00098 0.00120 0.00023 2.72317 R61 1.84179 0.00003 0.00010 -0.00011 -0.00001 1.84178 R62 1.84644 0.00021 -0.00004 0.00036 0.00032 1.84676 R63 2.52473 -0.00028 0.00005 -0.00070 -0.00066 2.52407 R64 2.29542 0.00000 -0.00022 0.00013 -0.00010 2.29532 R65 2.72970 0.00017 0.00008 0.00014 0.00022 2.72992 R66 2.05908 -0.00030 -0.00019 -0.00028 -0.00047 2.05861 R67 2.06460 -0.00026 -0.00019 -0.00016 -0.00034 2.06426 R68 2.06457 -0.00026 -0.00016 -0.00022 -0.00038 2.06419 R69 2.94512 -0.00020 0.00014 -0.00001 0.00013 2.94525 R70 2.06910 -0.00039 -0.00044 0.00003 -0.00040 2.06870 R71 2.66299 0.00038 0.00088 -0.00215 -0.00128 2.66171 R72 2.90125 -0.00004 0.00012 0.00010 0.00021 2.90146 R73 2.93591 0.00047 -0.00025 0.00107 0.00083 2.93674 R74 2.06538 -0.00028 -0.00038 0.00001 -0.00037 2.06501 R75 2.73585 0.00033 0.00012 -0.00040 -0.00028 2.73556 R76 2.59971 -0.00026 0.00000 -0.00035 -0.00035 2.59935 R77 2.90258 -0.00029 0.00003 0.00026 0.00028 2.90287 R78 2.07745 -0.00016 -0.00021 -0.00010 -0.00032 2.07713 R79 2.69172 -0.00001 0.00003 0.00006 0.00009 2.69181 R80 2.89269 -0.00047 0.00004 -0.00062 -0.00059 2.89211 R81 2.07236 -0.00033 -0.00040 0.00006 -0.00034 2.07201 R82 2.67526 -0.00003 -0.00003 0.00026 0.00023 2.67549 R83 2.07293 -0.00014 -0.00002 -0.00057 -0.00059 2.07234 R84 1.84226 -0.00003 0.00000 0.00014 0.00014 1.84240 R85 1.83620 -0.00006 -0.00001 0.00006 0.00005 1.83625 R86 1.84844 0.00018 0.00006 0.00005 0.00011 1.84855 R87 2.54746 0.00004 -0.00058 0.00110 0.00052 2.54797 R88 2.28729 0.00009 0.00016 -0.00072 -0.00056 2.28673 R89 2.72221 0.00003 0.00022 -0.00031 -0.00009 2.72212 R90 2.06043 -0.00030 -0.00022 -0.00018 -0.00041 2.06002 R91 2.06710 -0.00022 -0.00021 -0.00005 -0.00026 2.06684 R92 2.06521 -0.00026 -0.00018 -0.00019 -0.00037 2.06485 A1 2.16481 0.00017 -0.00033 0.00086 0.00053 2.16535 A2 2.11762 -0.00013 -0.00043 0.00093 0.00050 2.11812 A3 2.00054 -0.00004 0.00076 -0.00180 -0.00104 1.99950 A4 1.93688 0.00005 -0.00018 0.00102 0.00084 1.93772 A5 1.94357 -0.00002 0.00015 -0.00077 -0.00062 1.94295 A6 1.89341 0.00023 0.00055 -0.00094 -0.00040 1.89301 A7 1.89182 0.00015 -0.00012 0.00048 0.00036 1.89218 A8 1.93273 -0.00001 -0.00021 0.00012 -0.00009 1.93264 A9 1.86438 -0.00042 -0.00019 0.00006 -0.00014 1.86425 A10 1.91052 -0.00008 -0.00012 0.00002 -0.00010 1.91042 A11 1.89416 0.00002 -0.00010 0.00044 0.00034 1.89450 A12 1.92889 0.00013 0.00023 -0.00047 -0.00024 1.92864 A13 1.88904 0.00003 -0.00013 0.00014 0.00001 1.88905 A14 1.88491 0.00000 0.00008 -0.00005 0.00002 1.88493 A15 1.95563 -0.00010 0.00004 -0.00007 -0.00003 1.95560 A16 1.93614 -0.00008 0.00022 -0.00095 -0.00074 1.93540 A17 1.85910 0.00006 0.00004 -0.00026 -0.00023 1.85887 A18 1.93926 0.00005 0.00028 -0.00029 -0.00001 1.93925 A19 1.92154 -0.00003 0.00017 -0.00034 -0.00017 1.92137 A20 1.95968 0.00003 -0.00023 0.00057 0.00035 1.96002 A21 1.84317 -0.00002 -0.00049 0.00134 0.00084 1.84402 A22 2.13494 -0.00004 0.00017 -0.00053 -0.00037 2.13457 A23 2.06688 0.00000 -0.00024 0.00031 0.00008 2.06696 A24 2.08137 0.00005 0.00007 0.00022 0.00029 2.08166 A25 2.01072 -0.00011 -0.00002 0.00008 0.00005 2.01077 A26 2.03155 0.00012 -0.00019 0.00061 0.00042 2.03197 A27 1.86696 0.00006 -0.00008 0.00014 0.00005 1.86702 A28 1.88414 0.00012 0.00010 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-0.60845 D137 -2.74256 -0.00021 -0.00551 0.01154 0.00603 -2.73653 D138 -0.60347 -0.00023 -0.00400 0.00939 0.00539 -0.59808 D139 -2.67158 -0.00023 -0.00389 0.00926 0.00537 -2.66621 D140 1.48290 -0.00035 -0.00495 0.01093 0.00598 1.48889 D141 -2.73858 0.00019 -0.00446 0.01064 0.00618 -2.73240 D142 1.47650 0.00019 -0.00435 0.01051 0.00616 1.48265 D143 -0.65220 0.00007 -0.00541 0.01218 0.00677 -0.64543 D144 -0.39644 -0.00001 0.00323 -0.00818 -0.00495 -0.40139 D145 -2.51417 -0.00038 0.00301 -0.00859 -0.00558 -2.51975 D146 1.68408 0.00026 0.00361 -0.00770 -0.00409 1.67998 D147 -2.67196 -0.00092 -0.00798 -0.00241 -0.01039 -2.68235 D148 -0.57280 -0.00042 -0.00717 -0.00210 -0.00927 -0.58207 D149 1.45728 -0.00118 -0.00788 -0.00335 -0.01123 1.44605 D150 0.79178 0.00003 0.00183 -0.00556 -0.00372 0.78806 D151 2.87712 0.00008 0.00196 -0.00591 -0.00395 2.87317 D152 -1.38158 -0.00033 0.00250 -0.00767 -0.00517 -1.38675 D153 2.85880 0.00008 0.00188 -0.00554 -0.00365 2.85515 D154 -1.33905 0.00012 0.00200 -0.00588 -0.00388 -1.34293 D155 0.68544 -0.00028 0.00255 -0.00765 -0.00510 0.68034 D156 -1.34592 0.00005 0.00247 -0.00688 -0.00441 -1.35033 D157 0.73942 0.00010 0.00259 -0.00723 -0.00463 0.73479 D158 2.76391 -0.00031 0.00314 -0.00899 -0.00586 2.75805 D159 0.85392 0.00006 0.00043 -0.00185 -0.00143 0.85249 D160 3.00575 -0.00017 -0.00052 -0.00031 -0.00083 3.00492 D161 -1.23865 -0.00015 -0.00041 -0.00080 -0.00121 -1.23985 D162 -2.07483 0.00024 0.00149 -0.00018 0.00131 -2.07352 D163 -0.03012 -0.00002 0.00092 0.00046 0.00138 -0.02874 D164 2.08093 -0.00010 0.00120 -0.00072 0.00048 2.08141 D165 2.15370 0.00024 0.00147 0.00057 0.00205 2.15574 D166 -2.08478 -0.00002 0.00090 0.00122 0.00212 -2.08266 D167 0.02627 -0.00010 0.00118 0.00004 0.00122 0.02749 D168 0.09762 0.00009 0.00106 0.00102 0.00207 0.09969 D169 2.14233 -0.00017 0.00049 0.00166 0.00214 2.14447 D170 -2.02980 -0.00025 0.00076 0.00048 0.00124 -2.02856 D171 1.76558 0.00023 -0.00247 0.00798 0.00552 1.77110 D172 -0.43345 0.00018 -0.00166 0.00560 0.00393 -0.42952 D173 -2.50766 -0.00009 -0.00204 0.00588 0.00384 -2.50382 D174 2.76155 -0.00008 0.00224 -0.00406 -0.00182 2.75973 D175 -1.46779 0.00023 0.00374 -0.00388 -0.00015 -1.46794 D176 0.68094 -0.00028 0.00185 -0.00421 -0.00235 0.67859 D177 3.09505 0.00010 0.00227 -0.00254 -0.00028 3.09477 D178 0.01787 -0.00004 -0.00202 0.00223 0.00020 0.01807 D179 3.13736 0.00000 0.00037 -0.00078 -0.00041 3.13695 D180 -1.05682 0.00001 0.00054 -0.00113 -0.00058 -1.05740 D181 1.05194 0.00001 0.00046 -0.00107 -0.00061 1.05133 D182 -2.56055 -0.00048 -0.00044 0.00404 0.00359 -2.55696 D183 1.60477 0.00042 -0.00060 0.00656 0.00596 1.61073 D184 -0.49824 0.00002 -0.00021 0.00408 0.00387 -0.49437 D185 1.68632 -0.00059 0.00060 0.00181 0.00241 1.68873 D186 -0.43155 0.00031 0.00044 0.00433 0.00478 -0.42677 D187 -2.53456 -0.00010 0.00083 0.00186 0.00269 -2.53187 D188 -0.51543 -0.00043 0.00010 0.00215 0.00225 -0.51318 D189 -2.63329 0.00047 -0.00005 0.00467 0.00462 -2.62867 D190 1.54688 0.00007 0.00033 0.00220 0.00253 1.54941 D191 -0.68625 -0.00025 0.00090 -0.00467 -0.00377 -0.69002 D192 -2.74459 -0.00020 0.00160 -0.00594 -0.00434 -2.74893 D193 1.48610 0.00000 0.00236 -0.00677 -0.00441 1.48170 D194 -1.41191 0.00009 -0.00865 0.02245 0.01380 -1.39811 D195 1.70893 -0.00042 -0.00809 0.00979 0.00170 1.71062 D196 0.63198 0.00018 -0.00826 0.02105 0.01279 0.64477 D197 -2.53037 -0.00032 -0.00771 0.00839 0.00068 -2.52968 D198 2.66085 0.00020 -0.00954 0.02334 0.01380 2.67465 D199 -0.50149 -0.00030 -0.00899 0.01068 0.00169 -0.49980 D200 1.70550 0.00008 -0.00199 0.00237 0.00038 1.70588 D201 -0.39666 0.00008 -0.00193 0.00247 0.00054 -0.39613 D202 -2.47520 -0.00014 -0.00201 0.00281 0.00081 -2.47439 D203 -0.37297 0.00019 -0.00181 0.00234 0.00053 -0.37244 D204 -2.47513 0.00018 -0.00176 0.00244 0.00069 -2.47444 D205 1.72952 -0.00003 -0.00183 0.00279 0.00096 1.73048 D206 -2.47062 0.00002 -0.00178 0.00113 -0.00065 -2.47128 D207 1.71040 0.00002 -0.00172 0.00123 -0.00050 1.70990 D208 -0.36814 -0.00020 -0.00180 0.00157 -0.00023 -0.36836 D209 1.13026 -0.00013 -0.00040 0.00073 0.00032 1.13058 D210 -0.97657 -0.00009 -0.00023 0.00039 0.00015 -0.97642 D211 -3.01514 0.00008 -0.00054 0.00151 0.00097 -3.01417 D212 0.60933 -0.00009 -0.00245 0.00409 0.00164 0.61097 D213 2.74487 -0.00006 -0.00251 0.00386 0.00135 2.74621 D214 -1.49746 -0.00020 -0.00253 0.00354 0.00101 -1.49644 D215 -0.68805 -0.00002 0.00311 -0.00117 0.00193 -0.68611 D216 1.31647 0.00013 0.00415 -0.00033 0.00382 1.32030 D217 -2.96575 0.00043 0.00487 0.00004 0.00490 -2.96085 D218 1.40765 -0.00011 0.00319 -0.00132 0.00187 1.40952 D219 -2.87101 0.00004 0.00423 -0.00047 0.00376 -2.86725 D220 -0.87005 0.00034 0.00495 -0.00011 0.00484 -0.86521 D221 -2.77679 -0.00020 0.00300 -0.00197 0.00103 -2.77576 D222 -0.77227 -0.00005 0.00404 -0.00112 0.00292 -0.76935 D223 1.22869 0.00025 0.00476 -0.00076 0.00400 1.23269 D224 -2.81948 -0.00001 -0.00675 0.01533 0.00858 -2.81090 D225 -0.70028 -0.00001 -0.00604 0.01596 0.00992 -0.69036 D226 1.39533 -0.00012 -0.00659 0.01551 0.00892 1.40425 D227 -0.94472 -0.00051 -0.00429 -0.00165 -0.00593 -0.95066 D228 1.10962 -0.00004 -0.00261 -0.00207 -0.00468 1.10494 D229 -3.07432 0.00006 -0.00257 -0.00042 -0.00299 -3.07731 D230 -2.95549 -0.00049 -0.00505 -0.00266 -0.00772 -2.96320 D231 -0.90114 -0.00002 -0.00337 -0.00309 -0.00646 -0.90760 D232 1.19810 0.00009 -0.00334 -0.00144 -0.00477 1.19333 D233 1.29441 -0.00076 -0.00592 -0.00290 -0.00882 1.28559 D234 -2.93443 -0.00029 -0.00424 -0.00333 -0.00756 -2.94199 D235 -0.83519 -0.00019 -0.00420 -0.00168 -0.00588 -0.84106 D236 1.12427 -0.00019 -0.00079 -0.00027 -0.00106 1.12321 D237 -1.10356 0.00007 0.00004 0.00122 0.00126 -1.10230 D238 3.13918 -0.00013 -0.00059 0.00064 0.00004 3.13922 D239 3.10419 -0.00020 0.00065 -0.00687 -0.00622 3.09798 D240 -0.01704 0.00030 0.00012 0.00554 0.00566 -0.01138 D241 3.13307 -0.00003 -0.00017 -0.00014 -0.00031 3.13276 D242 -1.06128 -0.00002 -0.00009 -0.00024 -0.00033 -1.06161 D243 1.04404 -0.00001 -0.00022 -0.00005 -0.00026 1.04378 Item Value Threshold Converged? Maximum Force 0.002568 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.075353 0.001800 NO RMS Displacement 0.016279 0.001200 NO Predicted change in Energy=-7.447618D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:47:47 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 7.785138 0.043650 -0.129398 2 6 0 5.541358 0.703388 0.252446 3 6 0 5.782429 1.925590 -0.629183 4 6 0 7.210768 2.452521 -0.396299 5 6 0 8.183498 1.318804 -0.259718 6 1 0 5.074184 2.712111 -0.337060 7 1 0 7.464027 3.062403 -1.270711 8 1 0 9.247010 1.529220 -0.265764 9 1 0 5.635766 0.959894 1.315491 10 8 0 6.473131 -0.346435 -0.044970 11 8 0 4.261182 0.200611 -0.025421 12 8 0 5.660126 1.580904 -2.001668 13 1 0 4.742633 1.298265 -2.142034 14 8 0 7.255230 3.342815 0.720790 15 1 0 7.412655 2.813601 1.518918 16 6 0 8.781483 -1.083684 -0.033942 17 8 0 8.491240 -2.263428 -0.616276 18 8 0 9.824067 -0.942801 0.562940 19 6 0 7.506101 -2.387965 -1.660360 20 1 0 7.429717 -1.468861 -2.248829 21 1 0 7.865492 -3.198429 -2.297837 22 1 0 6.529451 -2.642180 -1.244495 23 6 0 2.529587 -0.206640 1.592945 24 6 0 1.202691 -0.725566 -0.390641 25 6 0 1.796334 -2.124024 -0.168839 26 6 0 3.327311 -2.055774 0.069715 27 6 0 3.749015 -0.791799 0.887936 28 1 0 2.130689 -0.960572 2.286689 29 1 0 1.647498 -2.706801 -1.086955 30 1 0 3.561623 -2.944913 0.666238 31 1 0 4.518231 -1.043734 1.619812 32 1 0 1.573425 -0.325329 -1.342445 33 8 0 1.535095 0.173445 0.641476 34 8 0 -0.218254 -0.719999 -0.560365 35 8 0 1.199402 -2.766669 0.949642 36 1 0 0.365881 -3.169287 0.631169 37 8 0 4.020099 -2.131185 -1.160102 38 1 0 4.456572 -1.268854 -1.284024 39 6 0 2.871552 1.052929 2.401650 40 8 0 1.978723 2.041524 2.364478 41 8 0 3.888966 1.113648 3.056770 42 6 0 -2.086896 0.418411 0.396596 43 6 0 -3.812008 -1.024009 -0.449003 44 6 0 -3.334171 -1.943004 0.697044 45 6 0 -1.801898 -2.073503 0.757032 46 6 0 -1.055990 -0.696001 0.606733 47 1 0 -2.681015 0.516373 1.314639 48 1 0 -3.746588 -2.945018 0.511658 49 1 0 -1.574424 -2.497184 1.738900 50 1 0 -0.460698 -0.480229 1.490796 51 1 0 -3.870124 -1.572397 -1.396380 52 8 0 -2.926081 0.061043 -0.703683 53 8 0 -5.084043 -0.566710 -0.072632 54 8 0 -3.742611 -1.450726 1.963133 55 1 0 -4.692910 -1.242439 1.904420 56 8 0 -1.342634 -3.002363 -0.223422 57 1 0 -1.000715 -2.453657 -0.956265 58 6 0 -1.436240 1.774174 0.152718 59 8 0 -1.999070 2.450497 -0.852198 60 8 0 -0.545525 2.211041 0.853506 61 6 0 -1.467554 3.771297 -1.096909 62 1 0 -2.038605 4.156529 -1.940842 63 1 0 -1.600797 4.400940 -0.214275 64 1 0 -0.404909 3.709140 -1.342034 65 6 0 -7.446690 -0.270221 -0.483474 66 6 0 -6.950337 1.809554 0.637948 67 6 0 -5.857005 2.224152 -0.385685 68 6 0 -5.814340 1.255083 -1.576811 69 6 0 -6.018343 -0.185233 -1.101296 70 1 0 -8.136844 -0.581635 -1.274104 71 1 0 -4.881193 2.222119 0.120245 72 1 0 -6.678493 1.493238 -2.208279 73 1 0 -5.923678 -0.886701 -1.938906 74 1 0 -6.514389 1.240837 1.462952 75 8 0 -7.928231 0.970112 -0.021295 76 8 0 -7.600814 2.897690 1.171697 77 1 0 -7.660069 3.562825 0.461331 78 8 0 -6.153295 3.538051 -0.849280 79 1 0 -5.663232 3.655348 -1.680114 80 8 0 -4.679031 1.478962 -2.392574 81 1 0 -3.881813 1.278626 -1.862284 82 6 0 -7.461222 -1.348519 0.609446 83 8 0 -7.571767 -2.568691 0.046461 84 8 0 -7.353743 -1.153759 1.798910 85 1 0 1.237427 1.839364 1.750624 86 6 0 -7.540877 -3.680088 0.962341 87 1 0 -7.650000 -4.571429 0.344317 88 1 0 -6.592301 -3.701162 1.506392 89 1 0 -8.361277 -3.604241 1.680057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1374046 0.0223834 0.0207735 Leave Link 202 at Thu Mar 27 06:47:47 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 7758.4346654476 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:47:47 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= 1.07D-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= 717 717 717 717 717 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:47:50 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:47:50 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.001494 -0.000046 0.000998 Rot= 1.000000 0.000119 0.000062 0.000071 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= -2856.86362099142 Leave Link 401 at Thu Mar 27 06:47:56 2014, MaxMem= 1048576000 cpu: 43.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97014772082 DIIS: error= 5.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97014772082 IErMin= 1 ErrMin= 5.17D-04 ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-04 BMatP= 6.73D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.367 Goal= None Shift= 0.000 RMSDP=5.90D-05 MaxDP=3.52D-03 OVMax= 5.26D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.90D-05 CP: 1.00D+00 E= -2856.97134521406 Delta-E= -0.001197493246 Rises=F Damp=F DIIS: error= 6.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97134521406 IErMin= 2 ErrMin= 6.95D-05 ErrMax= 6.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 6.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.105D+01 Coeff: -0.494D-01 0.105D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=7.20D-04 DE=-1.20D-03 OVMax= 1.76D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 1.05D+00 E= -2856.97133943990 Delta-E= 0.000005774165 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97134521406 IErMin= 2 ErrMin= 6.95D-05 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-05 BMatP= 1.48D-05 IDIUse=3 WtCom= 4.78D-01 WtEn= 5.22D-01 Coeff-Com: -0.470D-01 0.655D+00 0.392D+00 Coeff-En: 0.000D+00 0.583D+00 0.417D+00 Coeff: -0.224D-01 0.617D+00 0.406D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=6.65D-04 DE= 5.77D-06 OVMax= 1.49D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.97116289316 Delta-E= 0.000176546737 Rises=F Damp=F DIIS: error= 7.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97116289316 IErMin= 1 ErrMin= 7.36D-05 ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-06 BMatP= 9.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=6.65D-04 DE= 1.77D-04 OVMax= 9.81D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.97116421976 Delta-E= -0.000001326602 Rises=F Damp=F DIIS: error= 8.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97116421976 IErMin= 1 ErrMin= 7.36D-05 ErrMax= 8.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-06 BMatP= 9.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D+00 0.505D+00 Coeff: 0.495D+00 0.505D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=6.17D-04 DE=-1.33D-06 OVMax= 1.08D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.78D-06 CP: 1.00D+00 9.68D-01 E= -2856.97116841293 Delta-E= -0.000004193173 Rises=F Damp=F DIIS: error= 5.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97116841293 IErMin= 3 ErrMin= 5.81D-05 ErrMax= 5.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 8.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02 0.390D+00 0.608D+00 Coeff: 0.266D-02 0.390D+00 0.608D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=2.80D-04 DE=-4.19D-06 OVMax= 4.42D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.60D-07 CP: 1.00D+00 9.89D-01 6.30D-01 E= -2856.97117123106 Delta-E= -0.000002818128 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97117123106 IErMin= 4 ErrMin= 6.30D-06 ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 3.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-02 0.240D+00 0.386D+00 0.379D+00 Coeff: -0.559D-02 0.240D+00 0.386D+00 0.379D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=3.08D-05 DE=-2.82D-06 OVMax= 6.08D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 9.90D-01 6.25D-01 4.61D-01 E= -2856.97117130908 Delta-E= -0.000000078020 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97117130908 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.929D-01 0.150D+00 0.187D+00 0.572D+00 Coeff: -0.275D-02 0.929D-01 0.150D+00 0.187D+00 0.572D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.30D-08 MaxDP=8.57D-06 DE=-7.80D-08 OVMax= 2.02D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.69D-08 CP: 1.00D+00 9.90D-01 6.26D-01 4.81D-01 7.51D-01 E= -2856.97117131021 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97117131021 IErMin= 6 ErrMin= 4.78D-07 ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.312D-01 0.506D-01 0.740D-01 0.354D+00 0.491D+00 Coeff: -0.110D-02 0.312D-01 0.506D-01 0.740D-01 0.354D+00 0.491D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=3.36D-06 DE=-1.13D-09 OVMax= 7.59D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 9.90D-01 6.26D-01 4.81D-01 7.93D-01 CP: 7.02D-01 E= -2856.97117131066 Delta-E= -0.000000000449 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97117131066 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-11 BMatP= 4.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.119D-02 0.199D-02 0.816D-02 0.957D-01 0.268D+00 Coeff-Com: 0.626D+00 Coeff: -0.135D-03 0.119D-02 0.199D-02 0.816D-02 0.957D-01 0.268D+00 Coeff: 0.626D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=7.25D-07 DE=-4.49D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -2856.97117131 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0086 KE= 2.832487194956D+03 PE=-2.220676757249D+04 EE= 8.758874540780D+03 Leave Link 502 at Thu Mar 27 06:50:42 2014, MaxMem= 1048576000 cpu: 1327.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:50:43 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:50:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:51:37 2014, MaxMem= 1048576000 cpu: 434.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.52546857D+00-1.11300904D+00-2.48788502D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127776 -0.000056553 0.000111594 2 6 -0.000145073 0.000215072 0.000401322 3 6 0.000063740 -0.000094847 0.000108503 4 6 -0.000077863 0.000223680 -0.000047583 5 6 0.000195463 -0.000167391 -0.000018335 6 1 0.000047992 -0.000050268 -0.000199023 7 1 0.000045199 0.000016974 0.000190677 8 1 -0.000075136 -0.000039835 -0.000084238 9 1 -0.000083892 -0.000058849 -0.000126831 10 8 -0.000214175 -0.000214492 -0.000151005 11 8 0.000582401 0.000097837 0.000073318 12 8 -0.000118771 0.000031452 -0.000118535 13 1 0.000011989 0.000059531 -0.000041876 14 8 0.000025623 -0.000201679 -0.000205607 15 1 -0.000046005 0.000013036 0.000066460 16 6 -0.000103027 0.000067940 0.000034289 17 8 -0.000095550 0.000141115 -0.000217473 18 8 -0.000047635 0.000123190 0.000067241 19 6 -0.000001536 -0.000087835 0.000030036 20 1 -0.000073915 -0.000149129 0.000044371 21 1 -0.000075660 0.000080142 0.000113925 22 1 0.000053251 0.000142337 -0.000135868 23 6 -0.000077079 -0.000026955 0.000426113 24 6 0.000423554 -0.000285314 0.000228976 25 6 -0.000657117 -0.000476325 0.000079305 26 6 0.000059468 0.000079679 0.000369186 27 6 0.000177184 -0.000175083 -0.000159103 28 1 -0.000021155 -0.000015985 -0.000115433 29 1 0.000042610 0.000070051 0.000050970 30 1 0.000098361 0.000155067 -0.000067135 31 1 -0.000176797 0.000017569 -0.000065163 32 1 -0.000140341 0.000057898 0.000095974 33 8 -0.000031031 0.000383978 -0.000401702 34 8 -0.000078028 0.000018850 -0.000243190 35 8 0.000642382 0.000093671 -0.000014452 36 1 -0.000059028 0.000210731 -0.000284590 37 8 -0.000141342 0.000076186 -0.000228737 38 1 0.000113332 -0.000185442 0.000239357 39 6 -0.000342163 0.000126834 -0.000407193 40 8 0.000138548 -0.000349107 0.000213425 41 8 0.000010552 0.000133025 0.000240458 42 6 0.000123290 0.000035793 0.000164030 43 6 -0.000772764 0.000080662 -0.000206087 44 6 -0.000108433 0.000030152 0.000438004 45 6 -0.000222515 -0.000111809 0.000092220 46 6 0.000175866 0.000292826 0.000106909 47 1 -0.000025222 0.000021336 -0.000009574 48 1 0.000092996 0.000017371 0.000063491 49 1 -0.000063006 -0.000094998 -0.000129115 50 1 -0.000002138 -0.000090576 -0.000035031 51 1 0.000055175 0.000138032 -0.000019289 52 8 0.000670459 -0.000156680 0.000147107 53 8 0.000011308 -0.000334960 -0.000189912 54 8 0.000310800 -0.000135451 -0.000201561 55 1 0.000062660 0.000216442 -0.000020855 56 8 -0.000155839 -0.000006315 0.000254773 57 1 0.000105523 -0.000017263 -0.000121229 58 6 -0.000690695 0.000012058 0.000203797 59 8 0.000190953 -0.000270612 0.000091528 60 8 0.000162138 -0.000010965 0.000033837 61 6 0.000066495 0.000303475 -0.000080620 62 1 0.000066311 -0.000098370 0.000090927 63 1 0.000030152 -0.000095118 -0.000103370 64 1 -0.000142352 -0.000007666 0.000014451 65 6 0.000446217 -0.000693781 -0.000462328 66 6 0.000289463 0.000143508 0.000505707 67 6 0.000022687 0.000000002 0.000076415 68 6 -0.000009842 0.000463193 -0.000535526 69 6 0.000325303 0.000209166 0.000326577 70 1 0.000199385 -0.000021598 0.000152227 71 1 -0.000039525 -0.000057820 -0.000103037 72 1 0.000142020 0.000058117 0.000129654 73 1 -0.000121585 0.000027303 -0.000053654 74 1 -0.000037407 0.000073164 -0.000110921 75 8 -0.000403870 0.000348242 0.000172908 76 8 -0.000221390 -0.000146494 -0.000153136 77 1 0.000172313 0.000081046 0.000119044 78 8 -0.000157162 -0.000112364 -0.000350538 79 1 0.000097296 -0.000033120 0.000169543 80 8 -0.000659254 -0.000060146 0.000066274 81 1 0.000074775 0.000061650 -0.000142798 82 6 -0.000229246 -0.000207752 -0.000527866 83 8 -0.000132543 -0.000026714 0.000113090 84 8 0.000169834 0.000189571 0.000317689 85 1 0.000166830 -0.000001635 -0.000177821 86 6 -0.000031354 -0.000116518 0.000052486 87 1 0.000014736 0.000120367 0.000083960 88 1 -0.000100856 -0.000040385 -0.000033678 89 1 0.000104910 0.000024880 -0.000071129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772764 RMS 0.000207692 Leave Link 716 at Thu Mar 27 06:51:37 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 0.001726631 RMS 0.000180642 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 = .18064D-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 21 DE= -5.66D-05 DEPred=-7.45D-05 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 6.2427D-01 2.9979D-01 Trust test= 7.59D-01 RLast= 9.99D-02 DXMaxT set to 3.71D-01 ITU= 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00078 0.00222 0.00317 0.00392 0.00452 Eigenvalues --- 0.00504 0.00567 0.00616 0.00691 0.00752 Eigenvalues --- 0.00837 0.00887 0.01005 0.01066 0.01147 Eigenvalues --- 0.01261 0.01275 0.01301 0.01345 0.01371 Eigenvalues --- 0.01396 0.01405 0.01476 0.01485 0.01499 Eigenvalues --- 0.01511 0.01542 0.01557 0.01604 0.01636 Eigenvalues --- 0.01753 0.01822 0.01861 0.02093 0.02158 Eigenvalues --- 0.02215 0.02291 0.02396 0.02455 0.02649 Eigenvalues --- 0.02913 0.02966 0.03111 0.03188 0.03460 Eigenvalues --- 0.03683 0.03803 0.04138 0.04286 0.04332 Eigenvalues --- 0.04406 0.04464 0.04557 0.04579 0.04640 Eigenvalues --- 0.04753 0.04815 0.04863 0.04954 0.05002 Eigenvalues --- 0.05069 0.05082 0.05170 0.05208 0.05252 Eigenvalues --- 0.05349 0.05441 0.05615 0.05666 0.05771 Eigenvalues --- 0.05902 0.05941 0.06121 0.06241 0.06380 Eigenvalues --- 0.06400 0.06525 0.06598 0.06665 0.06749 Eigenvalues --- 0.06831 0.06864 0.07008 0.07076 0.07157 Eigenvalues --- 0.07241 0.07343 0.07582 0.07623 0.07802 Eigenvalues --- 0.08012 0.08348 0.08719 0.09384 0.09474 Eigenvalues --- 0.09535 0.09678 0.10129 0.10237 0.10269 Eigenvalues --- 0.10495 0.10671 0.10721 0.10738 0.11403 Eigenvalues --- 0.11547 0.12102 0.12823 0.13639 0.13714 Eigenvalues --- 0.14098 0.15140 0.15615 0.15759 0.15863 Eigenvalues --- 0.15955 0.15992 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16010 Eigenvalues --- 0.16014 0.16026 0.16036 0.16062 0.16092 Eigenvalues --- 0.16182 0.16257 0.16503 0.16700 0.17025 Eigenvalues --- 0.17333 0.17542 0.17826 0.18201 0.18786 Eigenvalues --- 0.19199 0.19389 0.19419 0.19465 0.19789 Eigenvalues --- 0.20093 0.20310 0.20685 0.21278 0.21718 Eigenvalues --- 0.21896 0.23468 0.23708 0.23998 0.24763 Eigenvalues --- 0.24960 0.24978 0.24993 0.25006 0.25024 Eigenvalues --- 0.25140 0.25268 0.25395 0.25577 0.25958 Eigenvalues --- 0.26133 0.26234 0.26649 0.27010 0.27352 Eigenvalues --- 0.27531 0.27567 0.27629 0.27718 0.27875 Eigenvalues --- 0.28082 0.28344 0.28513 0.29822 0.30258 Eigenvalues --- 0.30345 0.30411 0.30461 0.30568 0.30618 Eigenvalues --- 0.30623 0.30696 0.30740 0.30826 0.30874 Eigenvalues --- 0.30915 0.31001 0.31065 0.31091 0.31117 Eigenvalues --- 0.31200 0.31231 0.31301 0.31531 0.31610 Eigenvalues --- 0.31703 0.31769 0.31841 0.31877 0.31925 Eigenvalues --- 0.31934 0.31955 0.31988 0.32530 0.32993 Eigenvalues --- 0.33435 0.34722 0.37011 0.38003 0.38235 Eigenvalues --- 0.38757 0.39358 0.39645 0.40487 0.40728 Eigenvalues --- 0.40882 0.41018 0.41357 0.41502 0.41533 Eigenvalues --- 0.41826 0.42441 0.43011 0.43066 0.43149 Eigenvalues --- 0.43194 0.43392 0.43547 0.44303 0.44426 Eigenvalues --- 0.45664 0.46274 0.47281 0.49902 0.51683 Eigenvalues --- 0.52216 0.52539 0.52817 0.53092 0.53439 Eigenvalues --- 0.53494 0.53735 0.53925 0.53991 0.54105 Eigenvalues --- 0.54230 0.54246 0.54330 0.55559 0.64211 Eigenvalues --- 0.66516 0.79838 0.88333 0.89989 0.90479 Eigenvalues --- 0.93778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.88599054D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.52D-05 SmlDif= 1.00D-05 RMS Error= 0.4050091429D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.73086 0.20158 0.15463 -0.04151 -0.04556 Iteration 1 RMS(Cart)= 0.01703843 RMS(Int)= 0.00003906 Iteration 2 RMS(Cart)= 0.00018188 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000560 ITry= 1 IFail=0 DXMaxC= 8.56D-02 DCOld= 1.00D+10 DXMaxT= 3.71D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53653 -0.00014 0.00005 -0.00028 -0.00023 2.53630 R2 2.59151 -0.00017 0.00006 -0.00017 -0.00011 2.59140 R3 2.84885 -0.00048 0.00020 -0.00119 -0.00099 2.84786 R4 2.88402 0.00012 0.00001 0.00008 0.00009 2.88412 R5 2.07420 -0.00014 0.00008 -0.00022 -0.00014 2.07407 R6 2.71147 -0.00018 0.00006 0.00002 0.00009 2.71155 R7 2.65158 -0.00055 0.00009 -0.00021 -0.00012 2.65146 R8 2.91045 0.00006 0.00000 0.00015 0.00015 2.91060 R9 2.07488 -0.00012 0.00015 -0.00041 -0.00026 2.07462 R10 2.68413 0.00014 -0.00010 0.00049 0.00039 2.68452 R11 2.83470 0.00012 0.00003 -0.00015 -0.00012 2.83458 R12 2.07069 -0.00013 0.00011 -0.00012 -0.00001 2.07068 R13 2.70071 -0.00022 0.00003 -0.00037 -0.00035 2.70037 R14 2.04874 -0.00008 0.00005 -0.00006 -0.00001 2.04873 R15 2.72633 0.00013 0.00004 -0.00019 -0.00015 2.72618 R16 1.83350 -0.00002 0.00000 -0.00003 -0.00003 1.83347 R17 1.83397 0.00004 -0.00002 0.00003 0.00001 1.83398 R18 2.54598 -0.00001 -0.00005 0.00046 0.00041 2.54639 R19 2.28578 0.00001 0.00007 -0.00008 -0.00001 2.28577 R20 2.72286 0.00003 -0.00005 0.00018 0.00014 2.72299 R21 2.06740 -0.00014 0.00011 -0.00033 -0.00022 2.06718 R22 2.06352 -0.00015 0.00012 -0.00028 -0.00016 2.06336 R23 2.06267 -0.00013 0.00010 -0.00025 -0.00014 2.06253 R24 2.88235 0.00021 -0.00001 0.00005 0.00005 2.88239 R25 2.07768 -0.00005 0.00005 -0.00001 0.00004 2.07772 R26 2.69826 0.00014 -0.00017 0.00046 0.00029 2.69854 R27 2.90149 -0.00015 -0.00001 -0.00083 -0.00084 2.90065 R28 2.90139 -0.00007 0.00003 0.00045 0.00047 2.90186 R29 2.07316 -0.00011 0.00017 -0.00050 -0.00033 2.07284 R30 2.66175 -0.00009 -0.00011 0.00045 0.00033 2.66208 R31 2.70430 0.00021 -0.00013 0.00066 0.00053 2.70484 R32 2.93088 -0.00004 0.00021 -0.00079 -0.00058 2.93030 R33 2.07416 -0.00008 0.00011 -0.00020 -0.00009 2.07407 R34 2.68602 -0.00062 -0.00002 0.00006 0.00005 2.68606 R35 2.95484 -0.00016 -0.00027 0.00162 0.00135 2.95619 R36 2.07122 -0.00014 0.00011 -0.00017 -0.00006 2.07116 R37 2.67120 -0.00002 0.00007 -0.00041 -0.00034 2.67086 R38 2.06215 -0.00017 0.00016 -0.00049 -0.00033 2.06182 R39 2.71522 0.00033 -0.00010 0.00062 0.00052 2.71574 R40 1.84989 0.00006 -0.00001 0.00012 0.00011 1.85000 R41 1.84137 -0.00014 -0.00001 0.00000 -0.00001 1.84136 R42 2.51827 -0.00047 0.00011 -0.00031 -0.00020 2.51807 R43 2.28961 0.00015 0.00004 0.00014 0.00018 2.28979 R44 1.85848 -0.00001 -0.00002 0.00007 0.00005 1.85853 R45 2.89618 -0.00002 -0.00006 0.00025 0.00020 2.89637 R46 2.07472 0.00001 0.00016 -0.00006 0.00010 2.07482 R47 2.70076 0.00014 0.00002 -0.00013 -0.00011 2.70065 R48 2.87892 -0.00033 0.00026 -0.00139 -0.00113 2.87779 R49 2.91919 0.00032 0.00000 0.00074 0.00075 2.91994 R50 2.07150 -0.00005 0.00011 -0.00027 -0.00016 2.07134 R51 2.69050 0.00022 -0.00001 0.00016 0.00015 2.69065 R52 2.65158 -0.00008 -0.00003 0.00047 0.00044 2.65202 R53 2.90827 -0.00017 -0.00015 0.00045 0.00030 2.90857 R54 2.07740 -0.00006 0.00013 -0.00030 -0.00017 2.07723 R55 2.68058 -0.00028 -0.00003 -0.00001 -0.00004 2.68054 R56 2.97383 0.00015 -0.00050 0.00084 0.00034 2.97417 R57 2.06605 -0.00009 0.00015 -0.00023 -0.00009 2.06596 R58 2.69576 -0.00009 0.00008 -0.00042 -0.00034 2.69542 R59 2.05494 -0.00005 0.00013 -0.00022 -0.00008 2.05486 R60 2.72317 0.00032 -0.00010 0.00079 0.00069 2.72386 R61 1.84178 -0.00001 0.00000 0.00001 0.00001 1.84179 R62 1.84676 0.00012 -0.00009 0.00049 0.00040 1.84716 R63 2.52407 -0.00019 0.00016 -0.00062 -0.00046 2.52362 R64 2.29532 0.00014 0.00000 0.00027 0.00027 2.29559 R65 2.72992 0.00011 -0.00006 0.00022 0.00016 2.73008 R66 2.05861 -0.00014 0.00014 -0.00036 -0.00023 2.05838 R67 2.06426 -0.00014 0.00011 -0.00028 -0.00017 2.06409 R68 2.06419 -0.00014 0.00012 -0.00033 -0.00021 2.06397 R69 2.94525 -0.00017 0.00003 -0.00020 -0.00017 2.94508 R70 2.06870 -0.00023 0.00012 -0.00022 -0.00010 2.06860 R71 2.66171 0.00051 0.00027 -0.00075 -0.00047 2.66124 R72 2.90146 -0.00002 0.00000 0.00008 0.00008 2.90154 R73 2.93674 0.00010 -0.00027 0.00090 0.00062 2.93736 R74 2.06501 -0.00014 0.00009 -0.00013 -0.00004 2.06498 R75 2.73556 0.00010 0.00003 0.00020 0.00023 2.73579 R76 2.59935 -0.00004 0.00010 -0.00021 -0.00011 2.59924 R77 2.90287 0.00003 -0.00001 0.00007 0.00006 2.90293 R78 2.07713 -0.00008 0.00006 -0.00009 -0.00002 2.07711 R79 2.69181 -0.00006 -0.00001 -0.00003 -0.00003 2.69177 R80 2.89211 0.00047 0.00009 -0.00008 0.00001 2.89212 R81 2.07201 -0.00017 0.00010 -0.00014 -0.00004 2.07197 R82 2.67549 -0.00042 -0.00001 -0.00032 -0.00033 2.67516 R83 2.07234 0.00001 0.00014 -0.00033 -0.00020 2.07215 R84 1.84240 -0.00004 -0.00002 0.00007 0.00005 1.84245 R85 1.83625 -0.00010 0.00000 -0.00009 -0.00009 1.83616 R86 1.84855 -0.00003 -0.00002 -0.00001 -0.00004 1.84851 R87 2.54797 0.00001 -0.00016 0.00088 0.00072 2.54869 R88 2.28673 0.00036 0.00012 -0.00017 -0.00005 2.28668 R89 2.72212 0.00002 0.00004 -0.00022 -0.00019 2.72193 R90 2.06002 -0.00014 0.00012 -0.00030 -0.00018 2.05984 R91 2.06684 -0.00011 0.00008 -0.00015 -0.00007 2.06677 R92 2.06485 -0.00013 0.00011 -0.00029 -0.00018 2.06467 A1 2.16535 0.00015 -0.00017 0.00074 0.00057 2.16591 A2 2.11812 0.00017 -0.00003 0.00057 0.00054 2.11866 A3 1.99950 -0.00032 0.00021 -0.00129 -0.00108 1.99842 A4 1.93772 -0.00002 -0.00033 0.00148 0.00115 1.93887 A5 1.94295 0.00001 0.00022 -0.00101 -0.00080 1.94215 A6 1.89301 0.00037 0.00009 -0.00052 -0.00043 1.89258 A7 1.89218 0.00016 -0.00018 0.00113 0.00094 1.89312 A8 1.93264 0.00003 -0.00004 0.00052 0.00048 1.93312 A9 1.86425 -0.00057 0.00028 -0.00172 -0.00145 1.86280 A10 1.91042 -0.00011 0.00007 -0.00027 -0.00019 1.91023 A11 1.89450 0.00002 -0.00015 0.00085 0.00070 1.89521 A12 1.92864 0.00016 0.00001 0.00011 0.00012 1.92876 A13 1.88905 0.00009 -0.00003 0.00022 0.00019 1.88924 A14 1.88493 -0.00005 0.00000 0.00007 0.00007 1.88500 A15 1.95560 -0.00012 0.00011 -0.00100 -0.00089 1.95471 A16 1.93540 -0.00005 0.00024 -0.00094 -0.00070 1.93470 A17 1.85887 0.00005 -0.00005 0.00044 0.00039 1.85926 A18 1.93925 0.00001 0.00003 -0.00028 -0.00025 1.93900 A19 1.92137 -0.00004 0.00004 -0.00024 -0.00020 1.92117 A20 1.96002 0.00006 -0.00007 0.00039 0.00032 1.96034 A21 1.84402 -0.00003 -0.00021 0.00072 0.00051 1.84452 A22 2.13457 -0.00008 0.00010 -0.00050 -0.00040 2.13417 A23 2.06696 0.00003 -0.00003 0.00039 0.00036 2.06732 A24 2.08166 0.00005 -0.00007 0.00010 0.00003 2.08169 A25 2.01077 -0.00004 0.00005 0.00009 0.00014 2.01091 A26 2.03197 -0.00007 -0.00009 0.00057 0.00048 2.03245 A27 1.86702 0.00006 -0.00006 0.00036 0.00030 1.86732 A28 1.88406 0.00009 -0.00004 0.00025 0.00021 1.88427 A29 2.07723 -0.00042 0.00052 -0.00221 -0.00169 2.07554 A30 2.11041 0.00004 0.00003 0.00037 0.00039 2.11080 A31 2.09551 0.00037 -0.00053 0.00185 0.00132 2.09683 A32 2.13670 0.00001 0.00015 -0.00084 -0.00069 2.13601 A33 1.94431 0.00009 -0.00018 0.00078 0.00060 1.94491 A34 1.83604 -0.00001 -0.00016 0.00072 0.00056 1.83661 A35 1.93458 0.00012 0.00023 -0.00094 -0.00071 1.93387 A36 1.90975 -0.00001 -0.00002 0.00022 0.00020 1.90995 A37 1.91572 -0.00016 0.00008 -0.00062 -0.00055 1.91518 A38 1.92202 -0.00002 0.00004 -0.00009 -0.00005 1.92197 A39 1.89509 -0.00002 -0.00002 0.00073 0.00071 1.89580 A40 1.92938 -0.00002 0.00020 -0.00096 -0.00078 1.92860 A41 1.96072 0.00029 0.00012 0.00058 0.00071 1.96143 A42 1.92869 -0.00003 0.00018 -0.00083 -0.00065 1.92805 A43 1.88704 -0.00004 0.00017 -0.00041 -0.00025 1.88679 A44 1.86265 -0.00017 -0.00065 0.00086 0.00023 1.86288 A45 1.90389 0.00007 0.00028 -0.00126 -0.00097 1.90292 A46 1.96519 0.00017 -0.00009 0.00159 0.00147 1.96666 A47 1.98733 -0.00003 0.00003 0.00076 0.00079 1.98812 A48 1.89983 -0.00011 0.00028 -0.00185 -0.00156 1.89827 A49 1.80414 -0.00003 0.00025 -0.00132 -0.00107 1.80306 A50 1.89520 -0.00010 -0.00070 0.00167 0.00099 1.89619 A51 1.94315 -0.00003 0.00011 -0.00005 0.00004 1.94319 A52 1.88635 -0.00001 0.00013 -0.00076 -0.00062 1.88573 A53 1.94240 0.00008 -0.00017 0.00172 0.00156 1.94396 A54 1.86072 0.00005 -0.00006 -0.00004 -0.00009 1.86063 A55 1.88959 -0.00013 0.00005 -0.00038 -0.00033 1.88926 A56 1.94037 0.00003 -0.00006 -0.00056 -0.00063 1.93974 A57 1.96306 0.00005 0.00002 0.00066 0.00066 1.96371 A58 1.83282 0.00000 -0.00028 0.00145 0.00118 1.83400 A59 1.92584 0.00003 0.00050 -0.00265 -0.00214 1.92370 A60 1.88947 0.00001 0.00006 -0.00019 -0.00012 1.88935 A61 1.94573 -0.00005 0.00009 -0.00019 -0.00009 1.94564 A62 1.90230 -0.00003 -0.00046 0.00110 0.00064 1.90294 A63 1.88867 0.00002 -0.00019 0.00051 0.00033 1.88899 A64 1.89707 -0.00002 -0.00013 0.00034 0.00021 1.89727 A65 1.91046 0.00002 0.00010 -0.00005 0.00005 1.91051 A66 1.91386 0.00000 0.00012 -0.00069 -0.00060 1.91327 A67 1.91997 0.00007 -0.00003 0.00056 0.00053 1.92051 A68 1.93311 -0.00009 0.00012 -0.00064 -0.00050 1.93261 A69 2.07459 -0.00014 0.00050 -0.00215 -0.00172 2.07287 A70 2.07448 0.00016 -0.00033 0.00144 0.00112 2.07559 A71 1.86245 -0.00061 0.00059 -0.00215 -0.00157 1.86089 A72 1.85769 -0.00020 0.00004 -0.00035 -0.00030 1.85738 A73 2.03160 -0.00026 -0.00014 -0.00019 -0.00034 2.03126 A74 2.10938 0.00034 0.00006 0.00078 0.00083 2.11022 A75 2.14183 -0.00008 0.00012 -0.00077 -0.00066 2.14118 A76 1.94972 -0.00021 -0.00045 0.00163 0.00118 1.95090 A77 1.89044 0.00007 0.00013 -0.00012 0.00001 1.89046 A78 1.89516 0.00010 0.00013 -0.00176 -0.00164 1.89352 A79 1.96250 0.00001 -0.00029 0.00199 0.00170 1.96421 A80 1.92657 0.00000 -0.00024 0.00052 0.00029 1.92685 A81 1.86040 -0.00009 0.00018 -0.00100 -0.00082 1.85958 A82 1.92843 -0.00009 0.00010 0.00040 0.00050 1.92893 A83 1.93902 0.00013 -0.00001 0.00077 0.00076 1.93978 A84 1.97536 -0.00042 -0.00033 -0.00053 -0.00087 1.97449 A85 1.84971 -0.00036 -0.00007 -0.00019 -0.00026 1.84945 A86 1.83346 0.00014 0.00011 0.00012 0.00023 1.83369 A87 1.92495 -0.00005 -0.00009 0.00034 0.00025 1.92520 A88 1.94304 0.00057 0.00040 -0.00048 -0.00007 1.94296 A89 1.96854 0.00029 -0.00018 0.00038 0.00021 1.96875 A90 1.87664 -0.00008 0.00005 0.00049 0.00054 1.87718 A91 1.94621 -0.00001 -0.00013 0.00002 -0.00011 1.94609 A92 1.87843 -0.00015 0.00005 0.00008 0.00014 1.87857 A93 1.85596 -0.00020 -0.00024 -0.00071 -0.00095 1.85502 A94 1.93780 0.00016 0.00046 -0.00028 0.00018 1.93798 A95 1.97575 0.00000 -0.00049 0.00037 -0.00013 1.97561 A96 1.84941 0.00002 0.00034 -0.00066 -0.00033 1.84908 A97 1.92726 -0.00011 0.00019 -0.00020 -0.00001 1.92725 A98 1.90325 0.00000 0.00001 0.00024 0.00025 1.90350 A99 1.93020 0.00017 -0.00036 0.00074 0.00038 1.93058 A100 1.87332 -0.00008 0.00040 -0.00059 -0.00019 1.87313 A101 1.86812 0.00010 0.00008 0.00072 0.00080 1.86891 A102 1.91698 0.00006 -0.00034 0.00015 -0.00019 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0.00027 -0.00127 -0.00099 -0.36936 D209 1.13058 0.00001 -0.00024 0.00170 0.00145 1.13204 D210 -0.97642 0.00000 -0.00020 0.00138 0.00117 -0.97525 D211 -3.01417 0.00001 -0.00050 0.00193 0.00143 -3.01274 D212 0.61097 -0.00026 0.00009 -0.00113 -0.00105 0.60992 D213 2.74621 -0.00011 0.00006 -0.00061 -0.00055 2.74566 D214 -1.49644 0.00000 0.00020 -0.00054 -0.00034 -1.49678 D215 -0.68611 0.00004 -0.00023 -0.00064 -0.00087 -0.68698 D216 1.32030 0.00004 -0.00055 -0.00029 -0.00085 1.31945 D217 -2.96085 -0.00012 -0.00067 -0.00050 -0.00117 -2.96202 D218 1.40952 0.00006 -0.00027 -0.00036 -0.00063 1.40889 D219 -2.86725 0.00006 -0.00060 -0.00001 -0.00061 -2.86786 D220 -0.86521 -0.00010 -0.00072 -0.00022 -0.00094 -0.86615 D221 -2.77576 -0.00001 -0.00006 -0.00057 -0.00064 -2.77640 D222 -0.76935 0.00000 -0.00039 -0.00023 -0.00061 -0.76997 D223 1.23269 -0.00017 -0.00051 -0.00043 -0.00094 1.23175 D224 -2.81090 -0.00014 -0.00201 0.00680 0.00479 -2.80612 D225 -0.69036 0.00003 -0.00218 0.00647 0.00429 -0.68606 D226 1.40425 -0.00015 -0.00190 0.00616 0.00426 1.40851 D227 -0.95066 0.00046 0.00079 0.00288 0.00366 -0.94699 D228 1.10494 0.00010 0.00072 0.00175 0.00247 1.10741 D229 -3.07731 -0.00007 0.00049 0.00141 0.00190 -3.07542 D230 -2.96320 0.00042 0.00107 0.00275 0.00382 -2.95938 D231 -0.90760 0.00006 0.00100 0.00162 0.00263 -0.90498 D232 1.19333 -0.00011 0.00077 0.00129 0.00205 1.19538 D233 1.28559 0.00055 0.00119 0.00307 0.00426 1.28986 D234 -2.94199 0.00019 0.00113 0.00194 0.00307 -2.93892 D235 -0.84106 0.00002 0.00089 0.00160 0.00250 -0.83857 D236 1.12321 0.00000 0.00028 -0.00008 0.00020 1.12341 D237 -1.10230 -0.00003 -0.00010 0.00068 0.00058 -1.10172 D238 3.13922 0.00000 0.00011 0.00027 0.00038 3.13960 D239 3.09798 0.00008 0.00204 0.00190 0.00394 3.10192 D240 -0.01138 0.00001 -0.00230 -0.00010 -0.00240 -0.01378 D241 3.13276 -0.00003 0.00011 -0.00123 -0.00112 3.13164 D242 -1.06161 -0.00002 0.00011 -0.00128 -0.00117 -1.06278 D243 1.04378 -0.00002 0.00008 -0.00111 -0.00103 1.04275 Item Value Threshold Converged? Maximum Force 0.001727 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.085577 0.001800 NO RMS Displacement 0.016937 0.001200 NO Predicted change in Energy=-4.073365D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:51:38 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 7.792040 0.022984 -0.124068 2 6 0 5.554735 0.705246 0.256741 3 6 0 5.809087 1.922738 -0.627754 4 6 0 7.241873 2.436832 -0.392964 5 6 0 8.203377 1.293784 -0.255373 6 1 0 5.107577 2.716787 -0.340309 7 1 0 7.502262 3.044222 -1.267009 8 1 0 9.268918 1.493608 -0.262445 9 1 0 5.649185 0.962553 1.319514 10 8 0 6.476436 -0.354219 -0.038075 11 8 0 4.270926 0.213450 -0.023700 12 8 0 5.686545 1.575507 -1.999790 13 1 0 4.764978 1.308205 -2.143361 14 8 0 7.292592 3.326138 0.724411 15 1 0 7.447126 2.795694 1.522295 16 6 0 8.775803 -1.114835 -0.030791 17 8 0 8.474752 -2.286798 -0.623757 18 8 0 9.818149 -0.988086 0.569654 19 6 0 7.490704 -2.391437 -1.671148 20 1 0 7.421758 -1.465112 -2.248893 21 1 0 7.844375 -3.197233 -2.317533 22 1 0 6.511610 -2.642677 -1.259437 23 6 0 2.524903 -0.185733 1.581477 24 6 0 1.199974 -0.719401 -0.398328 25 6 0 1.798013 -2.114699 -0.166902 26 6 0 3.328927 -2.040456 0.068259 27 6 0 3.748434 -0.775490 0.887444 28 1 0 2.118460 -0.936404 2.274415 29 1 0 1.649255 -2.704175 -1.080686 30 1 0 3.569624 -2.929498 0.662322 31 1 0 4.511036 -1.028751 1.625497 32 1 0 1.563659 -0.328863 -1.356659 33 8 0 1.538696 0.192587 0.620500 34 8 0 -0.222195 -0.717300 -0.560073 35 8 0 1.205562 -2.752569 0.956714 36 1 0 0.373436 -3.160193 0.640793 37 8 0 4.016471 -2.110001 -1.164635 38 1 0 4.458683 -1.249731 -1.282318 39 6 0 2.862116 1.075509 2.388725 40 8 0 1.967825 2.062424 2.346230 41 8 0 3.874015 1.137646 3.052371 42 6 0 -2.088167 0.422987 0.402356 43 6 0 -3.809972 -1.020220 -0.445173 44 6 0 -3.333660 -1.935526 0.704989 45 6 0 -1.801357 -2.066275 0.767686 46 6 0 -1.054841 -0.689621 0.610918 47 1 0 -2.684199 0.516671 1.319665 48 1 0 -3.746259 -2.938068 0.523424 49 1 0 -1.575683 -2.484752 1.752147 50 1 0 -0.456233 -0.471297 1.492055 51 1 0 -3.865914 -1.570836 -1.391292 52 8 0 -2.923765 0.064616 -0.700248 53 8 0 -5.083039 -0.562331 -0.072156 54 8 0 -3.742442 -1.437855 1.968836 55 1 0 -4.691882 -1.226319 1.907790 56 8 0 -1.341276 -3.000839 -0.206684 57 1 0 -0.996094 -2.456111 -0.941242 58 6 0 -1.443001 1.781633 0.163715 59 8 0 -2.002717 2.455894 -0.844002 60 8 0 -0.556393 2.220768 0.868529 61 6 0 -1.474503 3.778466 -1.086772 62 1 0 -2.042691 4.161010 -1.933700 63 1 0 -1.614462 4.408121 -0.205299 64 1 0 -0.410532 3.719838 -1.326450 65 6 0 -7.446487 -0.283133 -0.487981 66 6 0 -6.963302 1.797398 0.637161 67 6 0 -5.872451 2.220754 -0.386034 68 6 0 -5.824036 1.253702 -1.578622 69 6 0 -6.017882 -0.188155 -1.103517 70 1 0 -8.133569 -0.598707 -1.279561 71 1 0 -4.896497 2.224277 0.119586 72 1 0 -6.690233 1.486732 -2.209164 73 1 0 -5.917475 -0.889458 -1.940462 74 1 0 -6.524276 1.229663 1.461184 75 8 0 -7.935730 0.953500 -0.024740 76 8 0 -7.620433 2.880223 1.173405 77 1 0 -7.682792 3.546507 0.464346 78 8 0 -6.177323 3.533229 -0.848039 79 1 0 -5.691606 3.653607 -1.680924 80 8 0 -4.691649 1.485835 -2.395833 81 1 0 -3.891650 1.290374 -1.867954 82 6 0 -7.455808 -1.362720 0.603779 83 8 0 -7.567154 -2.582290 0.038738 84 8 0 -7.350503 -1.169593 1.793677 85 1 0 1.231150 1.860876 1.726596 86 6 0 -7.536853 -3.695030 0.952851 87 1 0 -7.647715 -4.585147 0.333537 88 1 0 -6.587875 -3.718385 1.496037 89 1 0 -8.356411 -3.619384 1.671405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1374978 0.0223495 0.0207438 Leave Link 202 at Thu Mar 27 06:51:38 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 7756.5260107385 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:51:38 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-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= 707 707 707 707 709 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:51:40 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:51:40 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.000594 -0.000913 0.000403 Rot= 1.000000 0.000178 0.000041 0.000068 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= -2856.86359880911 Leave Link 401 at Thu Mar 27 06:51:46 2014, MaxMem= 1048576000 cpu: 43.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97039309968 DIIS: error= 5.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97039309968 IErMin= 1 ErrMin= 5.42D-04 ErrMax= 5.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-04 BMatP= 5.92D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.367 Goal= None Shift= 0.000 RMSDP=5.39D-05 MaxDP=2.87D-03 OVMax= 4.03D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.39D-05 CP: 1.00D+00 E= -2856.97139026444 Delta-E= -0.000997164754 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97139026444 IErMin= 2 ErrMin= 5.49D-05 ErrMax= 5.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 5.92D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.105D+01 Coeff: -0.483D-01 0.105D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=7.49D-04 DE=-9.97D-04 OVMax= 1.04D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.05D+00 E= -2856.97137990621 Delta-E= 0.000010358226 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97139026444 IErMin= 2 ErrMin= 5.49D-05 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-05 BMatP= 1.29D-05 IDIUse=3 WtCom= 4.74D-01 WtEn= 5.26D-01 Coeff-Com: -0.472D-01 0.671D+00 0.376D+00 Coeff-En: 0.000D+00 0.653D+00 0.347D+00 Coeff: -0.224D-01 0.662D+00 0.361D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=5.53D-04 DE= 1.04D-05 OVMax= 7.93D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.97120290863 Delta-E= 0.000176997586 Rises=F Damp=F DIIS: error= 7.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97120290863 IErMin= 1 ErrMin= 7.30D-05 ErrMax= 7.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 7.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=5.53D-04 DE= 1.77D-04 OVMax= 5.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.97120717469 Delta-E= -0.000004266065 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97120717469 IErMin= 2 ErrMin= 5.92D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-06 BMatP= 7.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D+00 0.623D+00 Coeff: 0.377D+00 0.623D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=5.09D-04 DE=-4.27D-06 OVMax= 6.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.96D-06 CP: 1.00D+00 9.86D-01 E= -2856.97120669296 Delta-E= 0.000000481728 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97120717469 IErMin= 2 ErrMin= 5.92D-05 ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-02 0.519D+00 0.485D+00 Coeff: -0.424D-02 0.519D+00 0.485D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=2.66D-04 DE= 4.82D-07 OVMax= 3.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.91D-07 CP: 1.00D+00 1.00D+00 4.86D-01 E= -2856.97121030774 Delta-E= -0.000003614778 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97121030774 IErMin= 4 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 4.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-02 0.265D+00 0.252D+00 0.488D+00 Coeff: -0.507D-02 0.265D+00 0.252D+00 0.488D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=1.84D-05 DE=-3.61D-06 OVMax= 3.47D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.00D+00 4.91D-01 6.41D-01 E= -2856.97121032236 Delta-E= -0.000000014619 Rises=F Damp=F DIIS: error= 9.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97121032236 IErMin= 5 ErrMin= 9.69D-07 ErrMax= 9.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02 0.101D+00 0.974D-01 0.271D+00 0.533D+00 Coeff: -0.236D-02 0.101D+00 0.974D-01 0.271D+00 0.533D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.93D-08 MaxDP=9.18D-06 DE=-1.46D-08 OVMax= 1.92D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.66D-08 CP: 1.00D+00 1.00D+00 4.91D-01 6.59D-01 7.15D-01 E= -2856.97121032339 Delta-E= -0.000000001031 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97121032339 IErMin= 6 ErrMin= 3.91D-07 ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-03 0.271D-01 0.263D-01 0.997D-01 0.324D+00 0.523D+00 Coeff: -0.779D-03 0.271D-01 0.263D-01 0.997D-01 0.324D+00 0.523D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=3.61D-06 DE=-1.03D-09 OVMax= 7.15D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.00D+00 4.90D-01 6.67D-01 7.77D-01 CP: 6.66D-01 E= -2856.97121032352 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97121032352 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-04 0.716D-03 0.784D-03 0.162D-01 0.105D+00 0.291D+00 Coeff-Com: 0.587D+00 Coeff: -0.988D-04 0.716D-03 0.784D-03 0.162D-01 0.105D+00 0.291D+00 Coeff: 0.587D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.59D-09 MaxDP=6.25D-07 DE=-1.31D-10 OVMax= 1.42D-06 SCF Done: E(RB3LYP) = -2856.97121032 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0086 KE= 2.832488438877D+03 PE=-2.220296037298D+04 EE= 8.756974713040D+03 Leave Link 502 at Thu Mar 27 06:54:31 2014, MaxMem= 1048576000 cpu: 1314.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:54:31 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:54:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:55:25 2014, MaxMem= 1048576000 cpu: 429.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.52229710D+00-1.08553784D+00-2.50651103D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005059 -0.000070187 0.000264453 2 6 -0.000378611 -0.000072071 -0.000018280 3 6 0.000085390 0.000057202 0.000054577 4 6 -0.000133720 0.000102772 -0.000098409 5 6 0.000229989 -0.000055409 -0.000030561 6 1 0.000033350 -0.000032156 -0.000089273 7 1 0.000012554 0.000037348 0.000194130 8 1 -0.000063391 -0.000071385 -0.000093006 9 1 -0.000081386 -0.000026697 -0.000051427 10 8 -0.000051509 -0.000027028 0.000014191 11 8 0.000346003 0.000309379 0.000315282 12 8 -0.000075125 -0.000015108 -0.000043270 13 1 0.000015352 0.000031305 -0.000004420 14 8 0.000021470 -0.000101106 -0.000108378 15 1 -0.000040697 0.000015424 0.000027242 16 6 0.000067781 0.000061424 -0.000385551 17 8 0.000117884 0.000230647 -0.000021716 18 8 -0.000143049 -0.000110035 0.000123867 19 6 -0.000084733 -0.000143508 0.000116712 20 1 -0.000011029 -0.000084242 0.000001390 21 1 -0.000006012 0.000036158 0.000099992 22 1 0.000014686 0.000103020 -0.000127444 23 6 0.000019021 0.000100221 0.000390857 24 6 0.000305991 -0.000041420 0.000193600 25 6 -0.000508941 -0.000437164 0.000331265 26 6 0.000154098 0.000093053 0.000279823 27 6 0.000002460 -0.000242564 -0.000264701 28 1 0.000161925 0.000019068 -0.000094885 29 1 0.000058377 0.000075578 0.000011798 30 1 0.000000033 0.000098942 -0.000030681 31 1 -0.000131966 0.000052109 0.000047769 32 1 -0.000104810 0.000057550 0.000063550 33 8 -0.000101275 0.000156605 -0.000592090 34 8 -0.000213528 -0.000130429 -0.000155702 35 8 0.000382532 0.000100795 -0.000238896 36 1 -0.000187230 0.000200655 0.000039312 37 8 -0.000154637 0.000012799 -0.000436426 38 1 0.000151930 -0.000178427 0.000183680 39 6 -0.000537997 0.000192303 0.000247803 40 8 0.000376804 -0.000177768 -0.000005558 41 8 0.000142320 0.000008705 -0.000126428 42 6 0.000099157 0.000131357 0.000061085 43 6 -0.000526539 0.000241555 0.000001710 44 6 0.000001768 0.000117341 0.000317721 45 6 -0.000124234 -0.000212421 0.000062563 46 6 0.000229733 0.000297457 0.000068778 47 1 0.000065497 -0.000031870 -0.000037747 48 1 0.000055453 -0.000014417 0.000046303 49 1 -0.000046609 -0.000055860 -0.000070152 50 1 0.000090297 -0.000099560 0.000012076 51 1 0.000029852 0.000073839 -0.000010407 52 8 0.000131461 -0.000077344 0.000046969 53 8 0.000010972 -0.000370696 -0.000522390 54 8 0.000113242 -0.000116633 -0.000180837 55 1 -0.000018221 0.000061209 0.000013517 56 8 0.000152994 0.000066430 0.000055444 57 1 -0.000099036 -0.000020146 -0.000092345 58 6 -0.000232965 -0.000179116 -0.000182046 59 8 0.000053340 -0.000055068 0.000078688 60 8 0.000008140 0.000023522 -0.000076089 61 6 0.000025334 0.000220555 -0.000013304 62 1 0.000040398 -0.000046162 0.000029942 63 1 0.000027990 -0.000059650 -0.000054820 64 1 -0.000070183 -0.000019277 -0.000002711 65 6 0.000791208 -0.000755745 -0.000351657 66 6 0.000360568 0.000114077 0.000416348 67 6 0.000016723 0.000028140 0.000021825 68 6 -0.000026891 0.000241089 -0.000361742 69 6 0.000218518 0.000148701 0.000503853 70 1 0.000148705 0.000069915 0.000138450 71 1 -0.000014667 -0.000055810 -0.000091532 72 1 0.000121704 0.000038490 0.000156231 73 1 -0.000002859 0.000007915 -0.000079064 74 1 -0.000012188 0.000041570 -0.000166400 75 8 -0.000559304 0.000465301 0.000296362 76 8 -0.000160470 -0.000094368 -0.000330448 77 1 0.000096109 0.000146850 0.000145961 78 8 -0.000246431 -0.000064930 -0.000222155 79 1 0.000144330 -0.000016253 0.000160104 80 8 -0.000197765 -0.000066741 0.000179485 81 1 0.000015980 -0.000042819 0.000000905 82 6 -0.001044902 -0.000425038 -0.000652582 83 8 0.000146341 0.000200760 0.000276662 84 8 0.000430414 0.000175801 0.000250341 85 1 0.000058512 -0.000094161 0.000119480 86 6 0.000017946 -0.000152207 0.000063492 87 1 0.000016279 0.000055552 0.000055562 88 1 -0.000076515 -0.000029366 -0.000027621 89 1 0.000045452 0.000051876 -0.000038001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044902 RMS 0.000202950 Leave Link 716 at Thu Mar 27 06:55:25 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 0.000747274 RMS 0.000118410 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 = .11841D-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= -3.90D-05 DEPred=-4.07D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 9.27D-02 DXNew= 6.2427D-01 2.7824D-01 Trust test= 9.58D-01 RLast= 9.27D-02 DXMaxT set to 3.71D-01 ITU= 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00079 0.00213 0.00319 0.00410 0.00435 Eigenvalues --- 0.00492 0.00566 0.00625 0.00694 0.00739 Eigenvalues --- 0.00833 0.00913 0.01020 0.01102 0.01156 Eigenvalues --- 0.01272 0.01283 0.01301 0.01339 0.01378 Eigenvalues --- 0.01393 0.01418 0.01478 0.01483 0.01497 Eigenvalues --- 0.01526 0.01557 0.01592 0.01619 0.01663 Eigenvalues --- 0.01792 0.01855 0.01941 0.02053 0.02157 Eigenvalues --- 0.02214 0.02290 0.02386 0.02531 0.02663 Eigenvalues --- 0.02913 0.02936 0.03122 0.03188 0.03464 Eigenvalues --- 0.03684 0.03796 0.04043 0.04267 0.04307 Eigenvalues --- 0.04411 0.04466 0.04560 0.04591 0.04674 Eigenvalues --- 0.04761 0.04806 0.04852 0.04947 0.05004 Eigenvalues --- 0.05070 0.05123 0.05175 0.05203 0.05257 Eigenvalues --- 0.05351 0.05447 0.05608 0.05678 0.05784 Eigenvalues --- 0.05945 0.05963 0.06096 0.06241 0.06361 Eigenvalues --- 0.06390 0.06547 0.06646 0.06671 0.06804 Eigenvalues --- 0.06834 0.06860 0.07001 0.07111 0.07212 Eigenvalues --- 0.07245 0.07347 0.07607 0.07648 0.07854 Eigenvalues --- 0.08003 0.08394 0.08939 0.09379 0.09454 Eigenvalues --- 0.09552 0.09709 0.10126 0.10235 0.10269 Eigenvalues --- 0.10471 0.10671 0.10724 0.10732 0.11390 Eigenvalues --- 0.11624 0.12187 0.12818 0.13608 0.13724 Eigenvalues --- 0.14114 0.15109 0.15629 0.15770 0.15874 Eigenvalues --- 0.15959 0.15993 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16012 0.16016 0.16041 0.16062 0.16087 Eigenvalues --- 0.16206 0.16294 0.16498 0.16655 0.17015 Eigenvalues --- 0.17359 0.17610 0.17809 0.18486 0.18768 Eigenvalues --- 0.19269 0.19408 0.19470 0.19624 0.19762 Eigenvalues --- 0.20022 0.20264 0.20487 0.21209 0.21702 Eigenvalues --- 0.21898 0.23460 0.23718 0.23976 0.24931 Eigenvalues --- 0.24966 0.24976 0.24995 0.25006 0.25064 Eigenvalues --- 0.25152 0.25271 0.25375 0.25815 0.26075 Eigenvalues --- 0.26250 0.26405 0.26689 0.27092 0.27295 Eigenvalues --- 0.27527 0.27592 0.27640 0.27706 0.27811 Eigenvalues --- 0.28077 0.28273 0.28828 0.29982 0.30244 Eigenvalues --- 0.30297 0.30409 0.30466 0.30586 0.30620 Eigenvalues --- 0.30624 0.30708 0.30764 0.30825 0.30883 Eigenvalues --- 0.30935 0.30982 0.31064 0.31081 0.31098 Eigenvalues --- 0.31168 0.31248 0.31300 0.31518 0.31642 Eigenvalues --- 0.31702 0.31770 0.31811 0.31867 0.31927 Eigenvalues --- 0.31933 0.31954 0.32002 0.32424 0.32940 Eigenvalues --- 0.33441 0.34520 0.37018 0.38033 0.38256 Eigenvalues --- 0.38629 0.39273 0.39640 0.40475 0.40732 Eigenvalues --- 0.40878 0.41007 0.41385 0.41402 0.41777 Eigenvalues --- 0.42101 0.42782 0.43017 0.43089 0.43152 Eigenvalues --- 0.43267 0.43389 0.43656 0.44232 0.44401 Eigenvalues --- 0.45619 0.46369 0.47287 0.50330 0.51680 Eigenvalues --- 0.52517 0.52568 0.52944 0.53093 0.53437 Eigenvalues --- 0.53503 0.53720 0.53950 0.54103 0.54125 Eigenvalues --- 0.54238 0.54297 0.54893 0.56222 0.64816 Eigenvalues --- 0.67167 0.80119 0.88326 0.90021 0.90492 Eigenvalues --- 0.94078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.42732998D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.60D-04 SmlDif= 1.00D-05 RMS Error= 0.3596537514D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.08821 0.11316 -0.10764 -0.10371 0.00998 Iteration 1 RMS(Cart)= 0.02362535 RMS(Int)= 0.00010083 Iteration 2 RMS(Cart)= 0.00033794 RMS(Int)= 0.00001903 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001903 ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 3.71D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53630 -0.00003 -0.00004 -0.00018 -0.00023 2.53607 R2 2.59140 -0.00003 -0.00011 0.00002 -0.00009 2.59131 R3 2.84786 -0.00012 -0.00018 -0.00085 -0.00103 2.84683 R4 2.88412 0.00007 -0.00005 0.00006 0.00001 2.88413 R5 2.07407 -0.00006 -0.00003 -0.00015 -0.00018 2.07388 R6 2.71155 -0.00003 -0.00004 0.00035 0.00031 2.71186 R7 2.65146 -0.00049 0.00005 -0.00051 -0.00046 2.65101 R8 2.91060 0.00002 0.00003 0.00011 0.00014 2.91074 R9 2.07462 -0.00007 -0.00010 -0.00031 -0.00041 2.07421 R10 2.68452 0.00004 0.00014 0.00035 0.00049 2.68501 R11 2.83458 0.00017 -0.00006 0.00013 0.00007 2.83465 R12 2.07068 -0.00013 0.00000 -0.00020 -0.00020 2.07048 R13 2.70037 -0.00011 -0.00002 -0.00047 -0.00048 2.69988 R14 2.04873 -0.00007 0.00001 -0.00011 -0.00010 2.04862 R15 2.72618 -0.00002 -0.00014 -0.00008 -0.00021 2.72596 R16 1.83347 -0.00002 -0.00001 -0.00005 -0.00005 1.83342 R17 1.83398 0.00001 0.00000 0.00002 0.00001 1.83399 R18 2.54639 -0.00017 0.00012 0.00005 0.00016 2.54656 R19 2.28577 -0.00007 -0.00006 -0.00004 -0.00010 2.28567 R20 2.72299 0.00000 0.00008 0.00008 0.00016 2.72316 R21 2.06718 -0.00007 -0.00007 -0.00027 -0.00034 2.06684 R22 2.06336 -0.00009 -0.00003 -0.00022 -0.00025 2.06310 R23 2.06253 -0.00009 -0.00001 -0.00026 -0.00027 2.06226 R24 2.88239 -0.00005 -0.00006 -0.00016 -0.00020 2.88219 R25 2.07772 -0.00013 0.00000 -0.00025 -0.00026 2.07747 R26 2.69854 0.00053 0.00016 0.00092 0.00106 2.69961 R27 2.90065 0.00007 -0.00017 -0.00093 -0.00109 2.89956 R28 2.90186 -0.00019 0.00009 0.00010 0.00020 2.90206 R29 2.07284 -0.00007 -0.00014 -0.00041 -0.00055 2.07229 R30 2.66208 0.00007 0.00015 0.00035 0.00049 2.66257 R31 2.70484 0.00000 0.00013 0.00045 0.00059 2.70542 R32 2.93030 -0.00003 -0.00033 -0.00060 -0.00094 2.92936 R33 2.07407 -0.00006 -0.00006 -0.00009 -0.00015 2.07392 R34 2.68606 -0.00038 0.00023 -0.00021 0.00003 2.68609 R35 2.95619 0.00000 0.00071 0.00159 0.00230 2.95850 R36 2.07116 -0.00010 -0.00001 -0.00016 -0.00017 2.07099 R37 2.67086 0.00023 -0.00010 -0.00009 -0.00019 2.67067 R38 2.06182 -0.00007 -0.00010 -0.00038 -0.00048 2.06134 R39 2.71574 -0.00025 0.00003 0.00005 0.00009 2.71583 R40 1.85000 0.00006 -0.00001 0.00035 0.00034 1.85034 R41 1.84136 -0.00011 0.00005 -0.00009 -0.00004 1.84132 R42 2.51807 -0.00050 -0.00001 -0.00062 -0.00063 2.51744 R43 2.28979 0.00005 -0.00001 0.00016 0.00015 2.28994 R44 1.85853 -0.00010 0.00002 -0.00005 -0.00002 1.85851 R45 2.89637 -0.00002 0.00006 0.00025 0.00031 2.89668 R46 2.07482 -0.00007 -0.00003 0.00010 0.00007 2.07489 R47 2.70065 0.00000 -0.00004 0.00005 0.00001 2.70066 R48 2.87779 -0.00013 -0.00026 -0.00108 -0.00134 2.87645 R49 2.91994 0.00018 0.00004 0.00076 0.00081 2.92075 R50 2.07134 -0.00003 -0.00008 -0.00017 -0.00025 2.07109 R51 2.69065 0.00009 -0.00005 0.00015 0.00010 2.69075 R52 2.65202 -0.00037 0.00023 -0.00030 -0.00007 2.65195 R53 2.90857 -0.00006 0.00019 -0.00001 0.00018 2.90875 R54 2.07723 -0.00001 -0.00008 -0.00013 -0.00021 2.07702 R55 2.68054 -0.00020 0.00010 -0.00028 -0.00018 2.68036 R56 2.97417 0.00018 0.00022 0.00023 0.00045 2.97461 R57 2.06596 -0.00005 -0.00006 -0.00010 -0.00016 2.06580 R58 2.69542 0.00002 -0.00009 -0.00020 -0.00029 2.69513 R59 2.05486 0.00004 -0.00006 0.00000 -0.00006 2.05480 R60 2.72386 -0.00036 0.00034 -0.00014 0.00020 2.72406 R61 1.84179 0.00003 -0.00002 0.00011 0.00009 1.84188 R62 1.84716 0.00003 0.00011 0.00048 0.00059 1.84775 R63 2.52362 -0.00005 -0.00019 -0.00051 -0.00070 2.52292 R64 2.29559 -0.00003 0.00005 0.00028 0.00033 2.29592 R65 2.73008 0.00010 0.00004 0.00030 0.00034 2.73041 R66 2.05838 -0.00006 -0.00007 -0.00025 -0.00032 2.05806 R67 2.06409 -0.00008 -0.00004 -0.00024 -0.00027 2.06381 R68 2.06397 -0.00007 -0.00005 -0.00025 -0.00031 2.06367 R69 2.94508 -0.00007 -0.00001 -0.00032 -0.00033 2.94474 R70 2.06860 -0.00021 0.00001 -0.00040 -0.00039 2.06821 R71 2.66124 0.00075 -0.00052 0.00063 0.00011 2.66134 R72 2.90154 0.00002 0.00004 0.00024 0.00028 2.90181 R73 2.93736 -0.00005 0.00027 0.00011 0.00038 2.93775 R74 2.06498 -0.00015 0.00001 -0.00024 -0.00023 2.06475 R75 2.73579 0.00016 -0.00007 0.00059 0.00051 2.73631 R76 2.59924 0.00000 -0.00008 -0.00012 -0.00020 2.59905 R77 2.90293 -0.00004 0.00007 0.00004 0.00010 2.90303 R78 2.07711 -0.00005 -0.00002 -0.00006 -0.00008 2.07703 R79 2.69177 -0.00003 0.00001 0.00001 0.00002 2.69180 R80 2.89212 0.00014 -0.00014 0.00007 -0.00007 2.89205 R81 2.07197 -0.00018 0.00002 -0.00030 -0.00028 2.07169 R82 2.67516 -0.00027 0.00003 -0.00059 -0.00055 2.67461 R83 2.07215 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-0.02328 2.37017 D85 1.47607 0.00005 -0.00182 -0.00135 -0.00320 1.47287 D86 -2.74546 -0.00002 -0.00249 -0.00236 -0.00485 -2.75031 D87 -0.73168 0.00008 -0.00290 -0.00331 -0.00618 -0.73786 D88 0.63901 0.00011 0.00449 0.01205 0.01654 0.65555 D89 2.69096 0.00005 0.00479 0.01223 0.01701 2.70797 D90 -1.54442 -0.00003 0.00521 0.01221 0.01742 -1.52700 D91 2.69176 0.00003 0.00423 0.01091 0.01515 2.70691 D92 -1.53947 -0.00003 0.00453 0.01110 0.01561 -1.52386 D93 0.50834 -0.00011 0.00495 0.01107 0.01602 0.52436 D94 -1.50329 0.00016 0.00402 0.01102 0.01505 -1.48823 D95 0.54867 0.00009 0.00432 0.01121 0.01552 0.56419 D96 2.59647 0.00001 0.00474 0.01118 0.01593 2.61240 D97 1.45216 -0.00018 0.00061 -0.00607 -0.00541 1.44674 D98 -2.68920 -0.00017 0.00089 -0.00656 -0.00571 -2.69492 D99 -0.65153 -0.00013 0.00084 -0.00648 -0.00564 -0.65716 D100 -1.76844 0.00008 -0.00550 -0.01311 -0.01861 -1.78705 D101 0.29321 0.00004 -0.00551 -0.01348 -0.01900 0.27420 D102 2.41538 -0.00004 -0.00546 -0.01446 -0.01993 2.39545 D103 2.49585 0.00010 -0.00604 -0.01362 -0.01965 2.47621 D104 -1.72568 0.00006 -0.00606 -0.01399 -0.02004 -1.74572 D105 0.39649 -0.00002 -0.00600 -0.01497 -0.02096 0.37553 D106 0.40294 0.00006 -0.00666 -0.01489 -0.02156 0.38139 D107 2.46459 0.00002 -0.00668 -0.01526 -0.02195 2.44264 D108 -1.69642 -0.00006 -0.00662 -0.01624 -0.02287 -1.71929 D109 1.99967 0.00018 0.00485 0.01932 0.02411 2.02379 D110 -0.19403 0.00016 0.00550 0.02017 0.02571 -0.16831 D111 -2.27890 0.00013 0.00517 0.01921 0.02438 -2.25452 D112 2.27905 0.00026 -0.00045 0.00059 0.00014 2.27919 D113 -1.93686 0.00020 -0.00054 -0.00096 -0.00149 -1.93835 D114 0.19942 0.00012 -0.00026 -0.00128 -0.00154 0.19788 D115 -0.08143 0.00014 -0.00075 0.00363 0.00287 -0.07856 D116 3.09497 0.00004 0.00080 0.00080 0.00160 3.09657 D117 -3.06258 0.00000 -0.00047 -0.00213 -0.00260 -3.06518 D118 1.14617 0.00008 -0.00060 -0.00082 -0.00142 1.14475 D119 -0.97643 0.00003 -0.00050 -0.00107 -0.00157 -0.97800 D120 1.12867 0.00002 -0.00041 -0.00210 -0.00251 1.12616 D121 -0.94576 0.00010 -0.00054 -0.00079 -0.00134 -0.94710 D122 -3.06836 0.00005 -0.00045 -0.00104 -0.00149 -3.06984 D123 -1.01134 0.00010 -0.00063 -0.00162 -0.00225 -1.01359 D124 -3.08577 0.00018 -0.00076 -0.00032 -0.00108 -3.08685 D125 1.07481 0.00013 -0.00066 -0.00057 -0.00123 1.07359 D126 1.22769 -0.00003 0.00116 0.00365 0.00480 1.23250 D127 -0.84135 0.00004 0.00138 0.00433 0.00572 -0.83564 D128 -2.89423 0.00004 0.00154 0.00420 0.00575 -2.88848 D129 2.35747 0.00000 -0.00011 0.00014 0.00003 2.35750 D130 -0.84456 0.00002 -0.00042 0.00014 -0.00028 -0.84484 D131 -1.85628 0.00003 -0.00019 0.00038 0.00019 -1.85609 D132 1.22488 0.00004 -0.00050 0.00038 -0.00013 1.22475 D133 0.23750 0.00001 -0.00011 0.00088 0.00077 0.23827 D134 -2.96453 0.00003 -0.00042 0.00088 0.00046 -2.96407 D135 1.45836 -0.00006 0.00185 -0.00275 -0.00090 1.45746 D136 -0.61042 -0.00001 0.00177 -0.00285 -0.00109 -0.61150 D137 -2.73901 -0.00005 0.00202 -0.00469 -0.00268 -2.74169 D138 -0.59965 0.00001 0.00171 -0.00169 0.00001 -0.59963 D139 -2.66842 0.00005 0.00163 -0.00180 -0.00017 -2.66859 D140 1.48617 0.00001 0.00188 -0.00364 -0.00176 1.48441 D141 -2.73317 -0.00008 0.00201 -0.00163 0.00038 -2.73279 D142 1.48124 -0.00003 0.00193 -0.00174 0.00020 1.48144 D143 -0.64735 -0.00008 0.00218 -0.00358 -0.00140 -0.64875 D144 -0.40078 0.00001 -0.00160 -0.00163 -0.00323 -0.40401 D145 -2.51973 -0.00002 -0.00172 -0.00166 -0.00338 -2.52311 D146 1.67961 0.00000 -0.00155 -0.00172 -0.00327 1.67634 D147 -2.67916 -0.00012 -0.00002 -0.00272 -0.00274 -2.68191 D148 -0.57799 -0.00004 0.00011 -0.00105 -0.00094 -0.57892 D149 1.45052 -0.00004 -0.00011 -0.00147 -0.00157 1.44895 D150 0.78617 0.00000 -0.00123 0.00406 0.00283 0.78900 D151 2.87129 0.00005 -0.00132 0.00404 0.00272 2.87401 D152 -1.38904 0.00005 -0.00161 0.00495 0.00334 -1.38569 D153 2.85413 -0.00001 -0.00115 0.00472 0.00356 2.85769 D154 -1.34393 0.00004 -0.00124 0.00469 0.00345 -1.34048 D155 0.67893 0.00003 -0.00153 0.00560 0.00407 0.68300 D156 -1.35156 -0.00003 -0.00141 0.00524 0.00382 -1.34774 D157 0.73356 0.00002 -0.00150 0.00521 0.00371 0.73727 D158 2.75642 0.00001 -0.00179 0.00613 0.00434 2.76076 D159 0.84957 -0.00001 -0.00064 -0.00272 -0.00336 0.84621 D160 3.00156 -0.00001 -0.00039 -0.00447 -0.00486 2.99670 D161 -1.24350 -0.00006 -0.00051 -0.00461 -0.00512 -1.24862 D162 -2.06702 0.00001 0.00054 -0.00198 -0.00144 -2.06845 D163 -0.02264 -0.00002 0.00063 -0.00238 -0.00175 -0.02439 D164 2.08677 0.00011 0.00032 -0.00152 -0.00120 2.08557 D165 2.16257 -0.00003 0.00073 -0.00166 -0.00093 2.16164 D166 -2.07623 -0.00006 0.00082 -0.00206 -0.00125 -2.07748 D167 0.03317 0.00007 0.00051 -0.00120 -0.00070 0.03248 D168 0.10638 -0.00001 0.00075 -0.00223 -0.00148 0.10490 D169 2.15076 -0.00004 0.00084 -0.00264 -0.00180 2.14896 D170 -2.02302 0.00009 0.00053 -0.00177 -0.00125 -2.02427 D171 1.77359 -0.00006 0.00175 -0.00215 -0.00040 1.77319 D172 -0.42713 -0.00009 0.00133 -0.00148 -0.00015 -0.42728 D173 -2.50183 -0.00008 0.00135 -0.00180 -0.00045 -2.50228 D174 2.75174 0.00000 -0.00161 -0.00202 -0.00363 2.74811 D175 -1.47701 0.00005 -0.00171 -0.00232 -0.00402 -1.48104 D176 0.67129 0.00002 -0.00162 -0.00192 -0.00354 0.66775 D177 3.09716 0.00003 -0.00017 0.00080 0.00063 3.09779 D178 0.01699 0.00000 0.00016 0.00081 0.00097 0.01797 D179 3.13682 -0.00001 -0.00019 0.00039 0.00020 3.13701 D180 -1.05767 0.00003 -0.00028 0.00048 0.00020 -1.05746 D181 1.05117 0.00002 -0.00026 0.00050 0.00024 1.05141 D182 -2.55835 -0.00001 0.00064 -0.00115 -0.00050 -2.55885 D183 1.60998 -0.00003 0.00126 -0.00062 0.00065 1.61062 D184 -0.49552 -0.00001 0.00068 -0.00053 0.00016 -0.49536 D185 1.68613 0.00007 0.00010 -0.00132 -0.00122 1.68491 D186 -0.42873 0.00004 0.00072 -0.00079 -0.00007 -0.42880 D187 -2.53422 0.00006 0.00013 -0.00070 -0.00056 -2.53479 D188 -0.51516 0.00008 0.00017 -0.00102 -0.00085 -0.51601 D189 -2.63001 0.00005 0.00079 -0.00049 0.00030 -2.62971 D190 1.54768 0.00008 0.00021 -0.00040 -0.00019 1.54748 D191 -0.69010 -0.00001 -0.00097 -0.00031 -0.00128 -0.69138 D192 -2.74980 0.00008 -0.00130 -0.00032 -0.00162 -2.75143 D193 1.48116 0.00025 -0.00145 0.00077 -0.00068 1.48047 D194 -1.40562 -0.00001 0.00460 -0.01232 -0.00772 -1.41334 D195 1.70956 -0.00024 0.00212 -0.01714 -0.01502 1.69454 D196 0.63735 0.00011 0.00429 -0.01174 -0.00744 0.62991 D197 -2.53065 -0.00011 0.00181 -0.01655 -0.01475 -2.54540 D198 2.66794 -0.00002 0.00484 -0.01226 -0.00742 2.66052 D199 -0.50006 -0.00024 0.00235 -0.01708 -0.01473 -0.51479 D200 1.70544 -0.00003 0.00051 0.00035 0.00086 1.70631 D201 -0.39666 -0.00003 0.00053 0.00013 0.00066 -0.39600 D202 -2.47534 -0.00009 0.00059 -0.00005 0.00055 -2.47479 D203 -0.37299 -0.00001 0.00048 0.00040 0.00088 -0.37210 D204 -2.47509 -0.00001 0.00050 0.00018 0.00068 -2.47442 D205 1.72942 -0.00007 0.00056 0.00000 0.00057 1.72998 D206 -2.47176 0.00005 0.00024 0.00094 0.00117 -2.47059 D207 1.70932 0.00005 0.00025 0.00071 0.00097 1.71029 D208 -0.36936 -0.00001 0.00032 0.00054 0.00086 -0.36850 D209 1.13204 -0.00002 0.00026 0.00046 0.00072 1.13276 D210 -0.97525 0.00000 0.00016 0.00042 0.00058 -0.97467 D211 -3.01274 -0.00007 0.00040 -0.00017 0.00024 -3.01250 D212 0.60992 -0.00016 0.00094 -0.00517 -0.00423 0.60569 D213 2.74566 -0.00011 0.00092 -0.00470 -0.00378 2.74188 D214 -1.49678 -0.00006 0.00089 -0.00431 -0.00342 -1.50020 D215 -0.68698 -0.00004 -0.00038 -0.00108 -0.00146 -0.68844 D216 1.31945 0.00002 -0.00022 -0.00059 -0.00081 1.31864 D217 -2.96202 0.00004 -0.00018 -0.00037 -0.00055 -2.96257 D218 1.40889 -0.00004 -0.00040 -0.00075 -0.00115 1.40774 D219 -2.86786 0.00002 -0.00025 -0.00026 -0.00050 -2.86837 D220 -0.86615 0.00004 -0.00021 -0.00004 -0.00024 -0.86639 D221 -2.77640 -0.00004 -0.00052 -0.00058 -0.00110 -2.77750 D222 -0.76997 0.00002 -0.00037 -0.00009 -0.00046 -0.77042 D223 1.23175 0.00003 -0.00033 0.00013 -0.00019 1.23155 D224 -2.80612 -0.00013 0.00385 -0.00143 0.00242 -2.80369 D225 -0.68606 -0.00007 0.00393 -0.00165 0.00228 -0.68378 D226 1.40851 -0.00013 0.00387 -0.00160 0.00227 1.41078 D227 -0.94699 0.00001 0.00004 0.00160 0.00164 -0.94536 D228 1.10741 0.00004 -0.00017 0.00152 0.00134 1.10875 D229 -3.07542 0.00002 0.00016 0.00098 0.00114 -3.07428 D230 -2.95938 0.00002 -0.00014 0.00179 0.00165 -2.95773 D231 -0.90498 0.00005 -0.00036 0.00171 0.00136 -0.90362 D232 1.19538 0.00003 -0.00002 0.00118 0.00115 1.19653 D233 1.28986 0.00000 -0.00014 0.00146 0.00132 1.29118 D234 -2.93892 0.00003 -0.00036 0.00138 0.00102 -2.93790 D235 -0.83857 0.00001 -0.00003 0.00085 0.00082 -0.83775 D236 1.12341 0.00004 0.00004 0.00121 0.00125 1.12467 D237 -1.10172 0.00003 0.00038 0.00205 0.00242 -1.09930 D238 3.13960 0.00000 0.00025 0.00125 0.00150 3.14110 D239 3.10192 -0.00007 -0.00134 -0.00080 -0.00214 3.09978 D240 -0.01378 0.00015 0.00110 0.00392 0.00502 -0.00876 D241 3.13164 -0.00002 -0.00011 -0.00186 -0.00197 3.12967 D242 -1.06278 -0.00001 -0.00014 -0.00183 -0.00197 -1.06475 D243 1.04275 -0.00002 -0.00009 -0.00182 -0.00191 1.04083 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.108061 0.001800 NO RMS Displacement 0.023541 0.001200 NO Predicted change in Energy=-3.189304D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:55:26 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 7.800407 0.001747 -0.104096 2 6 0 5.568453 0.705071 0.272837 3 6 0 5.841165 1.924420 -0.603602 4 6 0 7.277150 2.422950 -0.354726 5 6 0 8.226270 1.268781 -0.223749 6 1 0 5.145381 2.724089 -0.318664 7 1 0 7.549016 3.037014 -1.220439 8 1 0 9.293898 1.456927 -0.227406 9 1 0 5.658675 0.954975 1.337642 10 8 0 6.480752 -0.362181 -0.023932 11 8 0 4.281699 0.228255 -0.018549 12 8 0 5.725600 1.585174 -1.978506 13 1 0 4.800306 1.337583 -2.132849 14 8 0 7.328599 3.299209 0.772551 15 1 0 7.477274 2.759223 1.565138 16 6 0 8.769930 -1.148338 -0.021601 17 8 0 8.460766 -2.304020 -0.641913 18 8 0 9.807306 -1.045270 0.591734 19 6 0 7.486985 -2.373981 -1.701833 20 1 0 7.433250 -1.434182 -2.258720 21 1 0 7.838565 -3.168508 -2.362916 22 1 0 6.501066 -2.623553 -1.306082 23 6 0 2.513472 -0.170204 1.560885 24 6 0 1.197123 -0.714656 -0.419676 25 6 0 1.798773 -2.106549 -0.176701 26 6 0 3.329449 -2.025095 0.054294 27 6 0 3.744035 -0.762356 0.881708 28 1 0 2.096478 -0.920496 2.247723 29 1 0 1.649861 -2.703748 -1.085335 30 1 0 3.578167 -2.916738 0.640945 31 1 0 4.495499 -1.020565 1.629037 32 1 0 1.554578 -0.334784 -1.384287 33 8 0 1.541725 0.210640 0.585448 34 8 0 -0.226037 -0.716950 -0.575331 35 8 0 1.211248 -2.737640 0.953329 36 1 0 0.377120 -3.146114 0.643276 37 8 0 4.010218 -2.081153 -1.182926 38 1 0 4.464859 -1.225467 -1.285529 39 6 0 2.842991 1.088548 2.374077 40 8 0 1.942006 2.069159 2.337975 41 8 0 3.855925 1.155115 3.035861 42 6 0 -2.090712 0.425504 0.389103 43 6 0 -3.813291 -1.025205 -0.442051 44 6 0 -3.329902 -1.931516 0.712848 45 6 0 -1.797006 -2.060071 0.767310 46 6 0 -1.053131 -0.683020 0.599481 47 1 0 -2.683612 0.521378 1.308256 48 1 0 -3.742411 -2.935897 0.542267 49 1 0 -1.565622 -2.473326 1.752559 50 1 0 -0.450580 -0.458743 1.476387 51 1 0 -3.873484 -1.581905 -1.384188 52 8 0 -2.928126 0.057689 -0.709012 53 8 0 -5.084449 -0.564437 -0.066225 54 8 0 -3.730030 -1.423330 1.975174 55 1 0 -4.679065 -1.208733 1.917910 56 8 0 -1.340950 -2.998137 -0.205363 57 1 0 -1.001005 -2.455469 -0.944291 58 6 0 -1.453088 1.785249 0.141153 59 8 0 -2.019559 2.451899 -0.867364 60 8 0 -0.565820 2.231817 0.840747 61 6 0 -1.498039 3.775526 -1.119722 62 1 0 -2.071776 4.150765 -1.965958 63 1 0 -1.636617 4.409274 -0.241148 64 1 0 -0.435110 3.719888 -1.363951 65 6 0 -7.449652 -0.291188 -0.476866 66 6 0 -6.965332 1.791971 0.643124 67 6 0 -5.877301 2.213875 -0.383973 68 6 0 -5.832371 1.245247 -1.575488 69 6 0 -6.022975 -0.195663 -1.096333 70 1 0 -8.138218 -0.610265 -1.265460 71 1 0 -4.899846 2.218242 0.118637 72 1 0 -6.700732 1.476973 -2.203271 73 1 0 -5.924115 -0.899328 -1.931368 74 1 0 -6.524242 1.226082 1.467153 75 8 0 -7.938811 0.946232 -0.015468 76 8 0 -7.621614 2.875578 1.178562 77 1 0 -7.682692 3.541737 0.469185 78 8 0 -6.183903 3.525606 -0.846982 79 1 0 -5.702673 3.644558 -1.682568 80 8 0 -4.703228 1.475936 -2.397079 81 1 0 -3.900595 1.280536 -1.873174 82 6 0 -7.456137 -1.367604 0.618248 83 8 0 -7.577357 -2.588437 0.057257 84 8 0 -7.334199 -1.172259 1.806211 85 1 0 1.204141 1.865543 1.720458 86 6 0 -7.542935 -3.698912 0.973911 87 1 0 -7.664920 -4.589926 0.358242 88 1 0 -6.588524 -3.725998 1.507131 89 1 0 -8.354327 -3.617187 1.700811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1377690 0.0223164 0.0207228 Leave Link 202 at Thu Mar 27 06:55:26 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7756.2609632140 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:55:26 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-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= 707 707 707 707 720 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:55:28 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:55:28 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.000354 -0.001600 0.000279 Rot= 1.000000 0.000071 0.000102 0.000150 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= -2856.86343524504 Leave Link 401 at Thu Mar 27 06:55:34 2014, MaxMem= 1048576000 cpu: 43.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96901982646 DIIS: error= 9.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96901982646 IErMin= 1 ErrMin= 9.91D-04 ErrMax= 9.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 1.36D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.364 Goal= None Shift= 0.000 RMSDP=7.66D-05 MaxDP=4.95D-03 OVMax= 7.81D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.65D-05 CP: 1.00D+00 E= -2856.97140354936 Delta-E= -0.002383722896 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97140354936 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 1.36D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-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= 0.208 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.13D-03 DE=-2.38D-03 OVMax= 1.64D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 1.05D+00 E= -2856.97139828477 Delta-E= 0.000005264590 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97140354936 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-05 BMatP= 2.85D-05 IDIUse=3 WtCom= 4.39D-01 WtEn= 5.61D-01 Coeff-Com: -0.464D-01 0.639D+00 0.408D+00 Coeff-En: 0.000D+00 0.545D+00 0.455D+00 Coeff: -0.203D-01 0.586D+00 0.434D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=9.09D-04 DE= 5.26D-06 OVMax= 1.39D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.38D-06 CP: 1.00D+00 1.07D+00 4.21D-01 E= -2856.97143485542 Delta-E= -0.000036570656 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97143485542 IErMin= 4 ErrMin= 6.23D-05 ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 2.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.204D+00 0.260D+00 0.553D+00 Coeff: -0.174D-01 0.204D+00 0.260D+00 0.553D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=4.03D-04 DE=-3.66D-05 OVMax= 4.99D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97123245732 Delta-E= 0.000202398105 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97123245732 IErMin= 1 ErrMin= 7.42D-05 ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-06 BMatP= 7.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=4.03D-04 DE= 2.02D-04 OVMax= 5.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -2856.97123729178 Delta-E= -0.000004834461 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97123729178 IErMin= 2 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-06 BMatP= 7.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D+00 0.666D+00 Coeff: 0.334D+00 0.666D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=5.30D-04 DE=-4.83D-06 OVMax= 7.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 1.00D+00 9.90D-01 E= -2856.97123639553 Delta-E= 0.000000896245 Rises=F Damp=F DIIS: error= 7.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97123729178 IErMin= 2 ErrMin= 6.33D-05 ErrMax= 7.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-06 BMatP= 3.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.540D+00 0.461D+00 Coeff: -0.184D-02 0.540D+00 0.461D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=3.09D-04 DE= 8.96D-07 OVMax= 4.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.33D-07 CP: 1.00D+00 1.00D+00 4.80D-01 E= -2856.97123972780 Delta-E= -0.000003332270 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97123972780 IErMin= 4 ErrMin= 5.36D-06 ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 3.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-02 0.320D+00 0.282D+00 0.404D+00 Coeff: -0.617D-02 0.320D+00 0.282D+00 0.404D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=2.34D-05 DE=-3.33D-06 OVMax= 2.65D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.01D+00 4.79D-01 4.84D-01 E= -2856.97123977663 Delta-E= -0.000000048825 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97123977663 IErMin= 5 ErrMin= 6.53D-07 ErrMax= 6.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 6.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.127D+00 0.112D+00 0.194D+00 0.569D+00 Coeff: -0.281D-02 0.127D+00 0.112D+00 0.194D+00 0.569D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=4.48D-06 DE=-4.88D-08 OVMax= 8.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.50D-08 CP: 1.00D+00 1.01D+00 4.78D-01 4.93D-01 8.59D-01 E= -2856.97123977746 Delta-E= -0.000000000833 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97123977746 IErMin= 6 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-03 0.206D-01 0.184D-01 0.469D-01 0.330D+00 0.585D+00 Coeff: -0.590D-03 0.206D-01 0.184D-01 0.469D-01 0.330D+00 0.585D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.48D-06 DE=-8.33D-10 OVMax= 5.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.01D+00 4.78D-01 5.00D-01 8.91D-01 CP: 6.90D-01 E= -2856.97123977745 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97123977746 IErMin= 7 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-04-0.958D-03-0.781D-03 0.870D-02 0.148D+00 0.379D+00 Coeff-Com: 0.466D+00 Coeff: -0.718D-04-0.958D-03-0.781D-03 0.870D-02 0.148D+00 0.379D+00 Coeff: 0.466D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=1.01D-06 DE= 9.09D-12 OVMax= 1.84D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.98D-09 CP: 1.00D+00 1.01D+00 4.78D-01 5.02D-01 8.99D-01 CP: 7.40D-01 6.11D-01 E= -2856.97123977755 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97123977755 IErMin= 8 ErrMin= 4.88D-08 ErrMax= 4.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 4.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04-0.314D-02-0.275D-02-0.935D-03 0.435D-01 0.144D+00 Coeff-Com: 0.267D+00 0.552D+00 Coeff: 0.296D-04-0.314D-02-0.275D-02-0.935D-03 0.435D-01 0.144D+00 Coeff: 0.267D+00 0.552D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.31D-09 MaxDP=2.42D-07 DE=-9.64D-11 OVMax= 3.54D-07 SCF Done: E(RB3LYP) = -2856.97123978 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0086 KE= 2.832493664658D+03 PE=-2.220246956025D+04 EE= 8.756743692596D+03 Leave Link 502 at Thu Mar 27 06:58:43 2014, MaxMem= 1048576000 cpu: 1504.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:58:43 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:58:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:59:37 2014, MaxMem= 1048576000 cpu: 430.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.53750671D+00-1.06628060D+00-2.51195123D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206376 -0.000035616 0.000287464 2 6 -0.000534000 -0.000112088 -0.000270020 3 6 0.000096132 0.000139577 -0.000019375 4 6 -0.000170891 -0.000091574 -0.000180238 5 6 0.000207843 0.000071141 -0.000045550 6 1 -0.000003146 -0.000004278 0.000058645 7 1 0.000005676 0.000058704 0.000129398 8 1 -0.000017866 -0.000073431 -0.000082121 9 1 -0.000032380 -0.000010605 -0.000035137 10 8 0.000138617 -0.000055711 0.000070192 11 8 0.000227944 0.000036024 0.000314462 12 8 -0.000001581 0.000005968 -0.000022007 13 1 0.000025368 -0.000032280 0.000060093 14 8 0.000034355 0.000041495 0.000041136 15 1 -0.000065149 0.000017785 -0.000014976 16 6 0.000062055 0.000122097 -0.000552892 17 8 0.000302361 0.000125823 0.000040855 18 8 -0.000145356 -0.000309039 0.000125146 19 6 -0.000137517 -0.000074997 0.000220816 20 1 0.000067044 0.000067997 -0.000044802 21 1 0.000032770 -0.000031801 0.000071941 22 1 -0.000074455 -0.000022341 0.000012541 23 6 0.000121390 0.000117064 0.000435914 24 6 0.000275271 0.000098532 0.000124778 25 6 -0.000286544 -0.000303742 0.000331506 26 6 0.000199173 0.000073721 0.000356792 27 6 -0.000147898 -0.000152240 -0.000294279 28 1 0.000126915 -0.000022695 -0.000114737 29 1 0.000032477 0.000013396 0.000001693 30 1 -0.000012155 0.000012749 0.000103278 31 1 -0.000008086 0.000041178 0.000123400 32 1 0.000011271 0.000092398 0.000059415 33 8 -0.000156689 -0.000081354 -0.000420630 34 8 -0.000422086 0.000031895 0.000122569 35 8 -0.000036579 0.000004511 -0.000425515 36 1 0.000045969 0.000120071 -0.000008042 37 8 -0.000160909 0.000190137 -0.000568223 38 1 0.000159291 -0.000099634 0.000057763 39 6 -0.000068241 0.000223752 -0.000119542 40 8 -0.000013556 -0.000069498 0.000175992 41 8 -0.000024930 -0.000006769 0.000038453 42 6 0.000205074 0.000044827 -0.000029543 43 6 -0.000437853 0.000233413 0.000167456 44 6 0.000195331 0.000347440 0.000144337 45 6 -0.000180524 -0.000176948 -0.000007192 46 6 0.000172160 0.000260891 -0.000136519 47 1 0.000046595 -0.000043560 -0.000140380 48 1 -0.000038509 -0.000041157 0.000038504 49 1 0.000006846 -0.000098684 -0.000019342 50 1 0.000032939 -0.000050929 0.000073828 51 1 0.000009629 -0.000060778 -0.000008000 52 8 0.000033853 -0.000089151 0.000178634 53 8 0.000119441 -0.000577112 -0.000612601 54 8 -0.000132376 -0.000075827 -0.000174608 55 1 -0.000092218 -0.000103442 0.000023217 56 8 0.000255566 0.000163931 0.000008171 57 1 -0.000079470 -0.000222943 0.000109161 58 6 0.000167401 -0.000157961 0.000091413 59 8 0.000050309 0.000105008 -0.000054369 60 8 -0.000021731 0.000051942 -0.000114385 61 6 -0.000016714 0.000095975 0.000034770 62 1 -0.000012437 -0.000004259 -0.000056703 63 1 0.000011037 -0.000021071 0.000023378 64 1 0.000025477 -0.000026304 -0.000022741 65 6 0.000487289 -0.000796063 -0.000068326 66 6 0.000381367 0.000128068 0.000196086 67 6 0.000040286 0.000072262 -0.000008535 68 6 0.000017837 0.000124634 -0.000238250 69 6 0.000142782 0.000080307 0.000717424 70 1 0.000058673 0.000185207 -0.000000553 71 1 -0.000014034 -0.000030248 -0.000090979 72 1 0.000032972 0.000005480 0.000120770 73 1 0.000087922 -0.000026369 -0.000101444 74 1 0.000000972 -0.000009769 -0.000157839 75 8 -0.000607451 0.000576656 0.000395168 76 8 -0.000174296 -0.000026880 -0.000349331 77 1 0.000038110 0.000108424 0.000157995 78 8 -0.000275034 -0.000020092 -0.000126879 79 1 0.000198651 -0.000033285 0.000107400 80 8 -0.000151887 0.000078164 -0.000000073 81 1 -0.000072972 -0.000044283 0.000057302 82 6 -0.000005060 -0.000663930 -0.000938627 83 8 -0.000080025 0.000440420 0.000440260 84 8 -0.000022505 0.000193948 0.000304682 85 1 0.000159130 0.000081652 -0.000132294 86 6 0.000037710 -0.000128494 0.000052178 87 1 -0.000000418 -0.000024695 -0.000002125 88 1 -0.000016875 0.000014209 -0.000017299 89 1 -0.000028503 0.000045056 0.000020647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938627 RMS 0.000197855 Leave Link 716 at Thu Mar 27 06:59:37 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 0.000808094 RMS 0.000129366 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 = .12937D-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 23 DE= -2.95D-05 DEPred=-3.19D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 6.2427D-01 4.0045D-01 Trust test= 9.24D-01 RLast= 1.33D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 ITU= -1 1 0 Eigenvalues --- 0.00052 0.00201 0.00319 0.00388 0.00441 Eigenvalues --- 0.00488 0.00572 0.00646 0.00693 0.00724 Eigenvalues --- 0.00895 0.00914 0.01016 0.01104 0.01234 Eigenvalues --- 0.01252 0.01275 0.01301 0.01339 0.01381 Eigenvalues --- 0.01402 0.01414 0.01465 0.01484 0.01496 Eigenvalues --- 0.01557 0.01560 0.01585 0.01645 0.01666 Eigenvalues --- 0.01772 0.01854 0.01929 0.02056 0.02156 Eigenvalues --- 0.02216 0.02295 0.02425 0.02520 0.02761 Eigenvalues --- 0.02914 0.02973 0.03169 0.03256 0.03516 Eigenvalues --- 0.03683 0.03845 0.04179 0.04304 0.04360 Eigenvalues --- 0.04414 0.04475 0.04566 0.04587 0.04709 Eigenvalues --- 0.04765 0.04833 0.04843 0.04951 0.05004 Eigenvalues --- 0.05072 0.05139 0.05184 0.05253 0.05325 Eigenvalues --- 0.05381 0.05566 0.05619 0.05749 0.05792 Eigenvalues --- 0.05951 0.05995 0.06132 0.06267 0.06359 Eigenvalues --- 0.06532 0.06580 0.06671 0.06761 0.06787 Eigenvalues --- 0.06848 0.06877 0.07110 0.07127 0.07184 Eigenvalues --- 0.07301 0.07359 0.07612 0.07634 0.07906 Eigenvalues --- 0.07989 0.08433 0.08978 0.09381 0.09467 Eigenvalues --- 0.09554 0.09726 0.10128 0.10235 0.10271 Eigenvalues --- 0.10529 0.10671 0.10724 0.10729 0.11395 Eigenvalues --- 0.11644 0.12178 0.12844 0.13540 0.13700 Eigenvalues --- 0.14146 0.15124 0.15723 0.15759 0.15936 Eigenvalues --- 0.15954 0.15986 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16013 0.16030 0.16041 0.16073 0.16151 Eigenvalues --- 0.16259 0.16453 0.16515 0.16861 0.17079 Eigenvalues --- 0.17360 0.17630 0.17852 0.18380 0.18754 Eigenvalues --- 0.19278 0.19415 0.19487 0.19689 0.19971 Eigenvalues --- 0.20036 0.20256 0.20508 0.21233 0.21819 Eigenvalues --- 0.21951 0.23543 0.23744 0.24169 0.24909 Eigenvalues --- 0.24964 0.24985 0.24992 0.25003 0.25031 Eigenvalues --- 0.25148 0.25305 0.25609 0.25802 0.26086 Eigenvalues --- 0.26253 0.26604 0.26678 0.26996 0.27370 Eigenvalues --- 0.27542 0.27585 0.27653 0.27746 0.27803 Eigenvalues --- 0.28080 0.28291 0.28867 0.29964 0.30216 Eigenvalues --- 0.30294 0.30406 0.30501 0.30595 0.30619 Eigenvalues --- 0.30632 0.30692 0.30746 0.30823 0.30885 Eigenvalues --- 0.30931 0.30964 0.31072 0.31084 0.31123 Eigenvalues --- 0.31168 0.31277 0.31365 0.31520 0.31647 Eigenvalues --- 0.31707 0.31770 0.31861 0.31924 0.31933 Eigenvalues --- 0.31945 0.31956 0.32203 0.32541 0.32949 Eigenvalues --- 0.33442 0.34870 0.37045 0.37939 0.38317 Eigenvalues --- 0.38605 0.39390 0.39663 0.40533 0.40720 Eigenvalues --- 0.40874 0.40987 0.41409 0.41477 0.41778 Eigenvalues --- 0.42057 0.42820 0.43024 0.43100 0.43236 Eigenvalues --- 0.43317 0.43437 0.43652 0.44323 0.44508 Eigenvalues --- 0.45581 0.46606 0.47318 0.50565 0.51758 Eigenvalues --- 0.52529 0.52641 0.53037 0.53139 0.53433 Eigenvalues --- 0.53514 0.53888 0.53990 0.54102 0.54127 Eigenvalues --- 0.54239 0.54619 0.54814 0.56660 0.65174 Eigenvalues --- 0.69523 0.79553 0.88320 0.90045 0.90507 Eigenvalues --- 0.93881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.49027945D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.01D-06 SmlDif= 1.00D-05 RMS Error= 0.3241180710D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.97372 0.26380 -0.15841 -0.06311 -0.01599 Iteration 1 RMS(Cart)= 0.02279351 RMS(Int)= 0.00007205 Iteration 2 RMS(Cart)= 0.00025475 RMS(Int)= 0.00001661 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001661 ITry= 1 IFail=0 DXMaxC= 9.61D-02 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53607 0.00013 -0.00006 0.00000 -0.00006 2.53602 R2 2.59131 -0.00010 -0.00006 0.00002 -0.00003 2.59128 R3 2.84683 0.00014 -0.00024 -0.00035 -0.00059 2.84624 R4 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R5 2.07388 -0.00004 -0.00005 -0.00001 -0.00006 2.07383 R6 2.71186 0.00005 -0.00001 0.00053 0.00052 2.71239 R7 2.65101 -0.00046 -0.00001 -0.00071 -0.00072 2.65028 R8 2.91074 -0.00005 0.00004 -0.00011 -0.00007 2.91067 R9 2.07421 0.00002 -0.00009 -0.00010 -0.00019 2.07402 R10 2.68501 -0.00004 0.00011 0.00016 0.00027 2.68528 R11 2.83465 0.00021 -0.00004 0.00025 0.00021 2.83485 R12 2.07048 -0.00007 -0.00001 -0.00011 -0.00012 2.07035 R13 2.69988 0.00006 -0.00006 -0.00023 -0.00030 2.69959 R14 2.04862 -0.00003 -0.00001 -0.00005 -0.00005 2.04857 R15 2.72596 -0.00030 -0.00006 -0.00039 -0.00046 2.72551 R16 1.83342 -0.00003 -0.00001 -0.00007 -0.00007 1.83334 R17 1.83399 -0.00003 0.00000 -0.00003 -0.00003 1.83396 R18 2.54656 -0.00025 0.00011 -0.00020 -0.00009 2.54647 R19 2.28567 -0.00009 -0.00003 0.00000 -0.00003 2.28565 R20 2.72316 -0.00011 0.00005 -0.00013 -0.00008 2.72307 R21 2.06684 0.00008 -0.00007 0.00002 -0.00005 2.06679 R22 2.06310 -0.00001 -0.00005 -0.00002 -0.00008 2.06303 R23 2.06226 0.00008 -0.00004 0.00000 -0.00004 2.06222 R24 2.88219 0.00000 0.00000 -0.00009 -0.00007 2.88212 R25 2.07747 -0.00010 0.00000 -0.00025 -0.00025 2.07722 R26 2.69961 0.00028 0.00009 0.00089 0.00097 2.70058 R27 2.89956 0.00017 -0.00019 -0.00046 -0.00065 2.89890 R28 2.90206 -0.00012 0.00013 0.00000 0.00013 2.90219 R29 2.07229 -0.00002 -0.00011 -0.00022 -0.00033 2.07196 R30 2.66257 -0.00012 0.00010 0.00009 0.00018 2.66275 R31 2.70542 0.00002 0.00015 0.00098 0.00113 2.70655 R32 2.92936 -0.00001 -0.00020 -0.00051 -0.00071 2.92864 R33 2.07392 -0.00001 -0.00005 0.00006 0.00002 2.07393 R34 2.68609 -0.00041 0.00007 -0.00076 -0.00069 2.68540 R35 2.95850 -0.00004 0.00043 0.00100 0.00143 2.95993 R36 2.07099 0.00004 -0.00003 0.00010 0.00008 2.07107 R37 2.67067 0.00045 -0.00010 0.00035 0.00025 2.67093 R38 2.06134 0.00007 -0.00010 -0.00003 -0.00013 2.06120 R39 2.71583 -0.00027 0.00014 -0.00009 0.00005 2.71588 R40 1.85034 -0.00008 0.00001 0.00026 0.00027 1.85061 R41 1.84132 -0.00002 0.00001 -0.00005 -0.00004 1.84128 R42 2.51744 -0.00009 -0.00004 -0.00042 -0.00046 2.51698 R43 2.28994 0.00000 0.00002 0.00013 0.00016 2.29010 R44 1.85851 -0.00005 0.00002 -0.00010 -0.00007 1.85843 R45 2.89668 -0.00028 0.00006 -0.00034 -0.00028 2.89641 R46 2.07489 -0.00015 0.00000 -0.00005 -0.00005 2.07483 R47 2.70066 0.00008 -0.00005 0.00020 0.00016 2.70082 R48 2.87645 0.00014 -0.00029 -0.00054 -0.00082 2.87563 R49 2.92075 -0.00002 0.00016 0.00019 0.00034 2.92109 R50 2.07109 0.00004 -0.00006 0.00005 -0.00002 2.07107 R51 2.69075 0.00028 0.00001 0.00035 0.00036 2.69111 R52 2.65195 -0.00033 0.00015 -0.00069 -0.00054 2.65141 R53 2.90875 0.00004 0.00012 -0.00003 0.00009 2.90884 R54 2.07702 0.00005 -0.00007 0.00009 0.00002 2.07704 R55 2.68036 -0.00014 0.00003 -0.00036 -0.00033 2.68003 R56 2.97461 0.00021 0.00016 0.00098 0.00113 2.97574 R57 2.06580 0.00002 -0.00005 0.00007 0.00002 2.06582 R58 2.69513 0.00002 -0.00009 -0.00008 -0.00017 2.69496 R59 2.05480 0.00007 -0.00005 0.00008 0.00003 2.05482 R60 2.72406 -0.00030 0.00022 -0.00051 -0.00029 2.72377 R61 1.84188 0.00007 0.00000 0.00011 0.00010 1.84198 R62 1.84775 -0.00023 0.00011 0.00012 0.00023 1.84797 R63 2.52292 0.00009 -0.00014 -0.00022 -0.00036 2.52256 R64 2.29592 -0.00006 0.00006 0.00020 0.00026 2.29618 R65 2.73041 0.00005 0.00004 0.00022 0.00026 2.73068 R66 2.05806 0.00005 -0.00007 0.00001 -0.00006 2.05800 R67 2.06381 0.00001 -0.00005 -0.00005 -0.00010 2.06371 R68 2.06367 0.00003 -0.00007 -0.00002 -0.00009 2.06358 R69 2.94474 0.00002 -0.00003 -0.00036 -0.00038 2.94436 R70 2.06821 -0.00009 -0.00003 -0.00024 -0.00026 2.06794 R71 2.66134 0.00081 -0.00026 0.00127 0.00101 2.66235 R72 2.90181 -0.00004 0.00003 -0.00005 -0.00002 2.90179 R73 2.93775 -0.00009 0.00021 -0.00015 0.00006 2.93781 R74 2.06475 -0.00011 -0.00002 -0.00016 -0.00017 2.06458 R75 2.73631 0.00007 0.00001 0.00054 0.00055 2.73686 R76 2.59905 0.00006 -0.00005 -0.00007 -0.00012 2.59892 R77 2.90303 0.00000 0.00004 -0.00019 -0.00015 2.90288 R78 2.07703 -0.00005 -0.00002 -0.00001 -0.00004 2.07699 R79 2.69180 -0.00003 0.00000 0.00002 0.00001 2.69181 R80 2.89205 0.00030 -0.00005 0.00045 0.00040 2.89245 R81 2.07169 -0.00009 -0.00001 -0.00020 -0.00021 2.07149 R82 2.67461 -0.00021 -0.00004 -0.00056 -0.00060 2.67401 R83 2.07199 0.00010 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2.37700 D103 2.47621 -0.00001 -0.00446 -0.01497 -0.01941 2.45680 D104 -1.74572 -0.00002 -0.00440 -0.01497 -0.01937 -1.76509 D105 0.37553 0.00003 -0.00438 -0.01544 -0.01981 0.35572 D106 0.38139 -0.00015 -0.00474 -0.01674 -0.02147 0.35991 D107 2.44264 -0.00016 -0.00468 -0.01674 -0.02143 2.42121 D108 -1.71929 -0.00011 -0.00466 -0.01720 -0.02187 -1.74116 D109 2.02379 0.00012 0.00364 0.01779 0.02138 2.04517 D110 -0.16831 0.00016 0.00395 0.01878 0.02278 -0.14553 D111 -2.25452 0.00006 0.00385 0.01761 0.02146 -2.23306 D112 2.27919 0.00019 -0.00051 -0.00022 -0.00072 2.27847 D113 -1.93835 0.00028 -0.00098 -0.00063 -0.00161 -1.93996 D114 0.19788 0.00021 -0.00065 -0.00049 -0.00115 0.19674 D115 -0.07856 -0.00019 -0.00161 -0.00361 -0.00522 -0.08377 D116 3.09657 -0.00017 0.00039 -0.00017 0.00021 3.09678 D117 -3.06518 0.00002 -0.00212 0.00035 -0.00178 -3.06696 D118 1.14475 -0.00001 -0.00200 0.00017 -0.00183 1.14291 D119 -0.97800 0.00001 -0.00185 0.00039 -0.00146 -0.97947 D120 1.12616 0.00018 -0.00198 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-1.34774 -0.00006 -0.00081 -0.00094 -0.00175 -1.34948 D157 0.73727 0.00001 -0.00083 -0.00078 -0.00161 0.73566 D158 2.76076 -0.00007 -0.00104 -0.00184 -0.00288 2.75787 D159 0.84621 0.00003 -0.00074 -0.00061 -0.00135 0.84486 D160 2.99670 0.00010 -0.00073 -0.00013 -0.00086 2.99584 D161 -1.24862 0.00009 -0.00082 -0.00068 -0.00150 -1.25013 D162 -2.06845 0.00010 0.00164 0.00053 0.00217 -2.06628 D163 -0.02439 0.00001 0.00158 0.00001 0.00158 -0.02281 D164 2.08557 0.00008 0.00130 0.00021 0.00151 2.08708 D165 2.16164 0.00005 0.00177 0.00066 0.00242 2.16406 D166 -2.07748 -0.00005 0.00170 0.00013 0.00183 -2.07565 D167 0.03248 0.00002 0.00143 0.00033 0.00175 0.03423 D168 0.10490 0.00017 0.00175 0.00128 0.00303 0.10793 D169 2.14896 0.00007 0.00169 0.00075 0.00244 2.15140 D170 -2.02427 0.00014 0.00141 0.00095 0.00236 -2.02190 D171 1.77319 0.00000 0.00112 0.00043 0.00154 1.77473 D172 -0.42728 -0.00004 0.00094 -0.00057 0.00038 -0.42690 D173 -2.50228 -0.00001 0.00086 -0.00045 0.00042 -2.50186 D174 2.74811 0.00008 -0.00205 0.00221 0.00016 2.74827 D175 -1.48104 0.00005 -0.00222 0.00267 0.00045 -1.48058 D176 0.66775 0.00006 -0.00192 0.00254 0.00062 0.66837 D177 3.09779 0.00000 0.00045 -0.00209 -0.00164 3.09616 D178 0.01797 -0.00002 -0.00021 0.00282 0.00261 0.02057 D179 3.13701 -0.00001 -0.00009 0.00055 0.00046 3.13747 D180 -1.05746 0.00003 -0.00014 0.00077 0.00063 -1.05684 D181 1.05141 0.00001 -0.00012 0.00071 0.00059 1.05200 D182 -2.55885 0.00008 -0.00002 0.00135 0.00133 -2.55753 D183 1.61062 -0.00015 0.00031 0.00005 0.00036 1.61099 D184 -0.49536 -0.00004 0.00004 0.00102 0.00106 -0.49431 D185 1.68491 0.00023 -0.00042 0.00210 0.00168 1.68659 D186 -0.42880 0.00000 -0.00009 0.00080 0.00071 -0.42809 D187 -2.53479 0.00011 -0.00036 0.00177 0.00141 -2.53338 D188 -0.51601 0.00020 -0.00029 0.00230 0.00202 -0.51399 D189 -2.62971 -0.00003 0.00004 0.00101 0.00105 -2.62866 D190 1.54748 0.00008 -0.00023 0.00197 0.00175 1.54923 D191 -0.69138 0.00010 -0.00032 -0.00042 -0.00075 -0.69212 D192 -2.75143 0.00020 -0.00057 0.00021 -0.00036 -2.75179 D193 1.48047 0.00027 -0.00056 0.00075 0.00020 1.48067 D194 -1.41334 -0.00013 -0.00008 -0.01225 -0.01233 -1.42567 D195 1.69454 0.00000 0.00065 -0.01317 -0.01252 1.68202 D196 0.62991 -0.00003 -0.00017 -0.01162 -0.01179 0.61813 D197 -2.54540 0.00010 0.00057 -0.01254 -0.01197 -2.55737 D198 2.66052 -0.00016 0.00013 -0.01261 -0.01248 2.64804 D199 -0.51479 -0.00003 0.00086 -0.01353 -0.01266 -0.52745 D200 1.70631 -0.00005 -0.00001 0.00149 0.00149 1.70779 D201 -0.39600 -0.00005 -0.00001 0.00121 0.00120 -0.39480 D202 -2.47479 -0.00008 -0.00008 0.00111 0.00103 -2.47376 D203 -0.37210 -0.00006 -0.00003 0.00174 0.00170 -0.37040 D204 -2.47442 -0.00005 -0.00004 0.00146 0.00142 -2.47300 D205 1.72998 -0.00008 -0.00010 0.00135 0.00125 1.73123 D206 -2.47059 0.00006 -0.00012 0.00255 0.00243 -2.46816 D207 1.71029 0.00006 -0.00013 0.00227 0.00214 1.71243 D208 -0.36850 0.00003 -0.00019 0.00216 0.00197 -0.36653 D209 1.13276 -0.00004 0.00036 -0.00090 -0.00054 1.13222 D210 -0.97467 -0.00001 0.00028 -0.00079 -0.00051 -0.97518 D211 -3.01250 -0.00006 0.00042 -0.00133 -0.00091 -3.01341 D212 0.60569 -0.00012 0.00012 -0.00559 -0.00547 0.60022 D213 2.74188 -0.00006 0.00020 -0.00504 -0.00484 2.73705 D214 -1.50020 -0.00003 0.00022 -0.00518 -0.00496 -1.50515 D215 -0.68844 -0.00005 -0.00014 -0.00166 -0.00179 -0.69023 D216 1.31864 -0.00001 -0.00004 -0.00166 -0.00169 1.31695 D217 -2.96257 -0.00006 -0.00006 -0.00178 -0.00184 -2.96441 D218 1.40774 -0.00002 -0.00010 -0.00129 -0.00139 1.40634 D219 -2.86837 0.00001 0.00000 -0.00129 -0.00129 -2.86966 D220 -0.86639 -0.00003 -0.00002 -0.00142 -0.00144 -0.86784 D221 -2.77750 -0.00003 -0.00016 -0.00131 -0.00147 -2.77897 D222 -0.77042 0.00000 -0.00006 -0.00131 -0.00137 -0.77179 D223 1.23155 -0.00004 -0.00008 -0.00144 -0.00152 1.23003 D224 -2.80369 -0.00011 0.00206 -0.00449 -0.00243 -2.80613 D225 -0.68378 -0.00010 0.00203 -0.00471 -0.00268 -0.68646 D226 1.41078 -0.00014 0.00196 -0.00470 -0.00274 1.40804 D227 -0.94536 0.00001 0.00051 -0.00027 0.00024 -0.94512 D228 1.10875 0.00003 0.00027 0.00042 0.00069 1.10944 D229 -3.07428 0.00003 0.00028 -0.00035 -0.00007 -3.07435 D230 -2.95773 0.00001 0.00043 0.00025 0.00068 -2.95705 D231 -0.90362 0.00003 0.00019 0.00093 0.00113 -0.90249 D232 1.19653 0.00002 0.00020 0.00016 0.00037 1.19690 D233 1.29118 0.00000 0.00049 0.00002 0.00050 1.29168 D234 -2.93790 0.00002 0.00025 0.00070 0.00095 -2.93695 D235 -0.83775 0.00001 0.00026 -0.00007 0.00019 -0.83755 D236 1.12467 0.00010 -0.00003 0.00060 0.00057 1.12524 D237 -1.09930 -0.00004 0.00018 0.00030 0.00048 -1.09882 D238 3.14110 -0.00002 0.00009 0.00002 0.00011 3.14121 D239 3.09978 0.00008 0.00046 0.00086 0.00132 3.10110 D240 -0.00876 -0.00005 -0.00026 0.00178 0.00152 -0.00724 D241 3.12967 -0.00001 -0.00023 -0.00143 -0.00166 3.12801 D242 -1.06475 0.00000 -0.00025 -0.00139 -0.00164 -1.06638 D243 1.04083 -0.00002 -0.00021 -0.00146 -0.00166 1.03917 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.096073 0.001800 NO RMS Displacement 0.022712 0.001200 NO Predicted change in Energy=-2.542120D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:59:38 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.809995 -0.016830 -0.082349 2 6 0 5.582208 0.707048 0.284997 3 6 0 5.874393 1.927861 -0.583093 4 6 0 7.312780 2.410957 -0.318399 5 6 0 8.249804 1.246330 -0.191716 6 1 0 5.183808 2.732969 -0.301218 7 1 0 7.597489 3.031347 -1.175348 8 1 0 9.319345 1.423141 -0.190547 9 1 0 5.665941 0.950495 1.351795 10 8 0 6.486381 -0.367821 -0.010489 11 8 0 4.293575 0.244601 -0.019117 12 8 0 5.767883 1.596066 -1.960693 13 1 0 4.840367 1.364329 -2.125700 14 8 0 7.362563 3.274980 0.818161 15 1 0 7.501895 2.725978 1.606218 16 6 0 8.766250 -1.178010 -0.006341 17 8 0 8.448304 -2.322513 -0.642629 18 8 0 9.797532 -1.096109 0.620292 19 6 0 7.481904 -2.368329 -1.710534 20 1 0 7.442809 -1.421234 -2.256115 21 1 0 7.829476 -3.158717 -2.378596 22 1 0 6.490213 -2.611218 -1.325246 23 6 0 2.505023 -0.152415 1.536257 24 6 0 1.193847 -0.706025 -0.444375 25 6 0 1.800611 -2.094887 -0.196375 26 6 0 3.330897 -2.006396 0.032065 27 6 0 3.740769 -0.747808 0.869528 28 1 0 2.079853 -0.901395 2.219295 29 1 0 1.653176 -2.695151 -1.103241 30 1 0 3.587086 -2.901724 0.609899 31 1 0 4.481651 -1.012065 1.625160 32 1 0 1.544141 -0.332276 -1.413796 33 8 0 1.543892 0.229083 0.549865 34 8 0 -0.230699 -0.713891 -0.592491 35 8 0 1.217292 -2.725882 0.935428 36 1 0 0.381939 -3.133800 0.627496 37 8 0 4.005535 -2.046368 -1.209284 38 1 0 4.470649 -1.194661 -1.296735 39 6 0 2.829397 1.105802 2.351691 40 8 0 1.927994 2.085567 2.312171 41 8 0 3.836383 1.170950 3.022779 42 6 0 -2.093623 0.426242 0.377003 43 6 0 -3.816264 -1.031050 -0.443356 44 6 0 -3.326210 -1.932792 0.712552 45 6 0 -1.792749 -2.056968 0.762454 46 6 0 -1.052070 -0.678549 0.586317 47 1 0 -2.683400 0.522095 1.298130 48 1 0 -3.736026 -2.939031 0.546417 49 1 0 -1.557582 -2.465554 1.748763 50 1 0 -0.445987 -0.450078 1.459716 51 1 0 -3.879666 -1.590323 -1.383745 52 8 0 -2.933383 0.052209 -0.717323 53 8 0 -5.085939 -0.571047 -0.062684 54 8 0 -3.723981 -1.422618 1.974623 55 1 0 -4.673664 -1.210089 1.919482 56 8 0 -1.337522 -2.998979 -0.206660 57 1 0 -1.000142 -2.459501 -0.949248 58 6 0 -1.461659 1.787119 0.123504 59 8 0 -2.034767 2.450659 -0.883060 60 8 0 -0.575074 2.239229 0.820636 61 6 0 -1.519712 3.776331 -1.138737 62 1 0 -2.098914 4.148393 -1.982606 63 1 0 -1.656733 4.410032 -0.259949 64 1 0 -0.457768 3.724480 -1.387829 65 6 0 -7.453075 -0.300383 -0.462368 66 6 0 -6.966719 1.787109 0.650287 67 6 0 -5.882963 2.206735 -0.382300 68 6 0 -5.843297 1.235749 -1.571979 69 6 0 -6.029627 -0.204559 -1.088668 70 1 0 -8.144637 -0.622428 -1.246930 71 1 0 -4.903302 2.212288 0.115944 72 1 0 -6.715308 1.465596 -2.195186 73 1 0 -5.934447 -0.909692 -1.922996 74 1 0 -6.522173 1.224118 1.474322 75 8 0 -7.941980 0.938210 -0.002218 76 8 0 -7.622604 2.871689 1.184072 77 1 0 -7.682999 3.537497 0.474285 78 8 0 -6.191724 3.517362 -0.847019 79 1 0 -5.712231 3.635237 -1.683674 80 8 0 -4.719280 1.465758 -2.400216 81 1 0 -3.913233 1.271996 -1.880964 82 6 0 -7.454766 -1.372847 0.636619 83 8 0 -7.592709 -2.595104 0.082644 84 8 0 -7.316361 -1.173497 1.822244 85 1 0 1.195353 1.884525 1.687693 86 6 0 -7.557560 -3.701788 1.003848 87 1 0 -7.695788 -4.594246 0.393783 88 1 0 -6.596972 -3.735849 1.525353 89 1 0 -8.359052 -3.608782 1.740270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1380193 0.0222779 0.0206917 Leave Link 202 at Thu Mar 27 06:59:38 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 7755.0449530405 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:59:38 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-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= 706 706 706 706 720 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:59:40 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:59:41 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.000016 -0.001214 -0.000130 Rot= 1.000000 0.000054 0.000086 0.000085 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= -2856.86340761204 Leave Link 401 at Thu Mar 27 06:59:46 2014, MaxMem= 1048576000 cpu: 43.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.96956590594 DIIS: error= 7.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96956590594 IErMin= 1 ErrMin= 7.06D-04 ErrMax= 7.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=6.80D-05 MaxDP=4.19D-03 OVMax= 6.93D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.80D-05 CP: 1.00D+00 E= -2856.97145506280 Delta-E= -0.001889156854 Rises=F Damp=F DIIS: error= 7.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97145506280 IErMin= 2 ErrMin= 7.79D-05 ErrMax= 7.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 1.08D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01 0.106D+01 Coeff: -0.575D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.01D-03 DE=-1.89D-03 OVMax= 1.31D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 1.06D+00 E= -2856.97145277513 Delta-E= 0.000002287663 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97145506280 IErMin= 2 ErrMin= 7.79D-05 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 2.05D-05 IDIUse=3 WtCom= 4.33D-01 WtEn= 5.67D-01 Coeff-Com: -0.472D-01 0.643D+00 0.404D+00 Coeff-En: 0.000D+00 0.529D+00 0.471D+00 Coeff: -0.205D-01 0.578D+00 0.442D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.32D-06 MaxDP=8.61D-04 DE= 2.29D-06 OVMax= 1.28D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.97126105899 Delta-E= 0.000191716144 Rises=F Damp=F DIIS: error= 7.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97126105899 IErMin= 1 ErrMin= 7.43D-05 ErrMax= 7.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.32D-06 MaxDP=8.61D-04 DE= 1.92D-04 OVMax= 1.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.97125406916 Delta-E= 0.000006989823 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97126105899 IErMin= 1 ErrMin= 7.43D-05 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 1.19D-05 IDIUse=3 WtCom= 4.31D-01 WtEn= 5.69D-01 Coeff-Com: 0.601D+00 0.399D+00 Coeff-En: 0.639D+00 0.361D+00 Coeff: 0.622D+00 0.378D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=8.51D-04 DE= 6.99D-06 OVMax= 1.13D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.39D-06 CP: 1.00D+00 9.36D-01 E= -2856.97127050883 Delta-E= -0.000016439661 Rises=F Damp=F DIIS: error= 4.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97127050883 IErMin= 3 ErrMin= 4.83D-05 ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-01 0.193D+00 0.789D+00 Coeff: 0.187D-01 0.193D+00 0.789D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.08D-04 DE=-1.64D-05 OVMax= 2.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.87D-07 CP: 1.00D+00 9.56D-01 8.20D-01 E= -2856.97127133185 Delta-E= -0.000000823020 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97127133185 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-02 0.114D+00 0.515D+00 0.377D+00 Coeff: -0.574D-02 0.114D+00 0.515D+00 0.377D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=5.76D-05 DE=-8.23D-07 OVMax= 1.12D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 9.57D-01 8.25D-01 3.92D-01 E= -2856.97127153590 Delta-E= -0.000000204058 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97127153590 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.468D-01 0.215D+00 0.174D+00 0.568D+00 Coeff: -0.301D-02 0.468D-01 0.215D+00 0.174D+00 0.568D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=1.22D-05 DE=-2.04D-07 OVMax= 2.44D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.58D-08 CP: 1.00D+00 9.57D-01 8.25D-01 4.13D-01 7.90D-01 E= -2856.97127153710 Delta-E= -0.000000001199 Rises=F Damp=F DIIS: error= 7.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97127153710 IErMin= 6 ErrMin= 7.07D-07 ErrMax= 7.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.145D-01 0.675D-01 0.611D-01 0.394D+00 0.464D+00 Coeff: -0.117D-02 0.145D-01 0.675D-01 0.611D-01 0.394D+00 0.464D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=4.60D-06 DE=-1.20D-09 OVMax= 9.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 9.57D-01 8.25D-01 4.11D-01 8.43D-01 CP: 6.06D-01 E= -2856.97127153794 Delta-E= -0.000000000835 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97127153794 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 8.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.825D-03 0.426D-02 0.613D-02 0.108D+00 0.202D+00 Coeff-Com: 0.680D+00 Coeff: -0.167D-03 0.825D-03 0.426D-02 0.613D-02 0.108D+00 0.202D+00 Coeff: 0.680D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.75D-09 MaxDP=8.01D-07 DE=-8.35D-10 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -2856.97127154 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0086 KE= 2.832495851553D+03 PE=-2.220005561545D+04 EE= 8.755543539316D+03 Leave Link 502 at Thu Mar 27 07:02:33 2014, MaxMem= 1048576000 cpu: 1328.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:02:33 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:02:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:03:27 2014, MaxMem= 1048576000 cpu: 430.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.54762147D+00-1.04613980D+00-2.53006261D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238164 0.000123932 -0.000021856 2 6 -0.000438177 -0.000095444 -0.000322417 3 6 0.000119584 0.000147194 -0.000082197 4 6 -0.000135989 -0.000199750 -0.000195662 5 6 0.000146567 0.000134851 -0.000039425 6 1 -0.000009614 0.000003879 0.000135789 7 1 -0.000017901 0.000030352 0.000070235 8 1 0.000001515 -0.000062971 -0.000052607 9 1 0.000020765 0.000008899 -0.000023652 10 8 0.000235740 -0.000020463 0.000145777 11 8 0.000151473 -0.000004604 0.000235959 12 8 0.000019213 0.000025041 -0.000002885 13 1 0.000009293 -0.000058690 0.000054521 14 8 0.000047980 0.000168088 0.000153396 15 1 -0.000062819 0.000005856 -0.000026542 16 6 -0.000262804 -0.000265459 0.000170529 17 8 0.000411058 0.000136265 -0.000097617 18 8 0.000000284 -0.000160906 -0.000151060 19 6 -0.000121856 -0.000048120 0.000178702 20 1 0.000086419 0.000094717 -0.000055489 21 1 0.000010161 -0.000043393 0.000033163 22 1 -0.000073526 -0.000063514 0.000024874 23 6 0.000101520 0.000101491 0.000182372 24 6 0.000189106 0.000301775 -0.000082398 25 6 -0.000009440 -0.000203514 0.000385966 26 6 0.000162924 -0.000032853 0.000275875 27 6 -0.000249572 -0.000023527 -0.000212133 28 1 0.000127779 0.000014911 -0.000049220 29 1 0.000037361 0.000001770 -0.000030808 30 1 -0.000005620 -0.000012221 0.000112638 31 1 0.000018474 0.000019623 0.000137480 32 1 0.000001028 0.000061044 0.000050212 33 8 -0.000138938 -0.000298120 -0.000296658 34 8 -0.000408230 -0.000176163 0.000243833 35 8 -0.000135016 0.000074872 -0.000419854 36 1 0.000032692 -0.000056271 0.000198603 37 8 -0.000195255 0.000162487 -0.000598173 38 1 0.000168749 -0.000067051 0.000027294 39 6 -0.000169693 0.000041656 0.000443189 40 8 0.000018809 0.000153016 -0.000062218 41 8 0.000060538 -0.000041511 -0.000191643 42 6 0.000172951 -0.000252147 -0.000123265 43 6 -0.000214471 0.000287226 0.000299039 44 6 0.000184229 0.000270031 0.000052444 45 6 -0.000079647 -0.000090968 0.000181546 46 6 0.000189287 0.000098237 -0.000258010 47 1 -0.000022104 0.000032937 -0.000153306 48 1 -0.000038229 -0.000040880 -0.000012360 49 1 0.000028168 -0.000015790 0.000005358 50 1 0.000040724 -0.000022314 0.000114913 51 1 -0.000003094 -0.000074613 -0.000002203 52 8 -0.000067108 0.000008435 0.000147013 53 8 0.000045509 -0.000465711 -0.000695050 54 8 -0.000078834 0.000023191 -0.000132595 55 1 -0.000088794 -0.000114131 0.000051844 56 8 0.000450414 0.000315802 -0.000256899 57 1 -0.000224565 -0.000199521 0.000107115 58 6 0.000032344 0.000273737 0.000535699 59 8 0.000062952 0.000056209 -0.000256801 60 8 0.000038721 -0.000098423 -0.000327426 61 6 -0.000035734 -0.000015227 0.000050047 62 1 -0.000010299 0.000021047 -0.000069588 63 1 0.000003012 -0.000006661 0.000040101 64 1 0.000050386 0.000000999 -0.000038146 65 6 0.000288556 -0.000607380 0.000059433 66 6 0.000268134 0.000108563 0.000008609 67 6 0.000078713 0.000097449 0.000001811 68 6 -0.000031239 -0.000011517 -0.000052799 69 6 0.000093528 -0.000004096 0.000647438 70 1 -0.000009381 0.000203484 -0.000031504 71 1 -0.000021242 -0.000024754 -0.000076789 72 1 -0.000019734 -0.000045369 0.000079592 73 1 0.000112631 -0.000005313 -0.000095022 74 1 0.000001020 -0.000018558 -0.000116154 75 8 -0.000461052 0.000439107 0.000354701 76 8 -0.000120169 0.000039693 -0.000228244 77 1 0.000008156 0.000029091 0.000120692 78 8 -0.000254869 0.000000721 -0.000046626 79 1 0.000206173 -0.000034022 0.000026609 80 8 0.000038275 0.000144347 -0.000109225 81 1 -0.000104097 -0.000060029 0.000097523 82 6 0.000117508 -0.000730635 -0.000939036 83 8 -0.000062213 0.000588292 0.000439795 84 8 -0.000098145 0.000144247 0.000297446 85 1 0.000032940 -0.000014667 -0.000016551 86 6 0.000032950 -0.000119606 0.000061242 87 1 -0.000002155 -0.000038128 -0.000010462 88 1 0.000005257 0.000023751 -0.000011954 89 1 -0.000041779 0.000026692 0.000034114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939036 RMS 0.000192114 Leave Link 716 at Thu Mar 27 07:03:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000691397 RMS 0.000118251 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 = .11825D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -3.18D-05 DEPred=-2.54D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 6.7347D-01 3.3385D-01 Trust test= 1.25D+00 RLast= 1.11D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 ITU= 0 -1 1 0 Eigenvalues --- 0.00028 0.00200 0.00324 0.00346 0.00477 Eigenvalues --- 0.00483 0.00572 0.00656 0.00694 0.00735 Eigenvalues --- 0.00892 0.00918 0.01012 0.01085 0.01213 Eigenvalues --- 0.01274 0.01298 0.01301 0.01367 0.01397 Eigenvalues --- 0.01405 0.01440 0.01471 0.01495 0.01536 Eigenvalues --- 0.01552 0.01564 0.01630 0.01671 0.01756 Eigenvalues --- 0.01821 0.01860 0.02019 0.02073 0.02160 Eigenvalues --- 0.02217 0.02369 0.02488 0.02505 0.02888 Eigenvalues --- 0.02913 0.03002 0.03172 0.03245 0.03528 Eigenvalues --- 0.03690 0.03866 0.04196 0.04293 0.04411 Eigenvalues --- 0.04469 0.04476 0.04573 0.04599 0.04699 Eigenvalues --- 0.04799 0.04834 0.04919 0.04983 0.05005 Eigenvalues --- 0.05068 0.05127 0.05168 0.05300 0.05355 Eigenvalues --- 0.05457 0.05475 0.05621 0.05712 0.05776 Eigenvalues --- 0.05932 0.05968 0.06180 0.06281 0.06366 Eigenvalues --- 0.06527 0.06581 0.06702 0.06774 0.06850 Eigenvalues --- 0.06873 0.07047 0.07059 0.07114 0.07188 Eigenvalues --- 0.07286 0.07416 0.07623 0.07636 0.07931 Eigenvalues --- 0.08019 0.08410 0.08975 0.09388 0.09495 Eigenvalues --- 0.09527 0.09704 0.10141 0.10235 0.10273 Eigenvalues --- 0.10500 0.10672 0.10723 0.10729 0.11403 Eigenvalues --- 0.11675 0.12169 0.12786 0.13530 0.13688 Eigenvalues --- 0.14320 0.15130 0.15706 0.15771 0.15871 Eigenvalues --- 0.15980 0.15986 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16009 0.16011 Eigenvalues --- 0.16020 0.16038 0.16063 0.16076 0.16143 Eigenvalues --- 0.16308 0.16452 0.16582 0.16946 0.17069 Eigenvalues --- 0.17352 0.17681 0.17921 0.18334 0.18787 Eigenvalues --- 0.19370 0.19395 0.19604 0.19722 0.20061 Eigenvalues --- 0.20198 0.20356 0.20582 0.21114 0.21837 Eigenvalues --- 0.22180 0.23531 0.23736 0.24125 0.24740 Eigenvalues --- 0.24980 0.24988 0.24999 0.25014 0.25057 Eigenvalues --- 0.25192 0.25388 0.25687 0.25902 0.26064 Eigenvalues --- 0.26347 0.26458 0.26681 0.27041 0.27265 Eigenvalues --- 0.27546 0.27579 0.27650 0.27758 0.27864 Eigenvalues --- 0.28089 0.28304 0.28847 0.30081 0.30265 Eigenvalues --- 0.30345 0.30493 0.30530 0.30612 0.30642 Eigenvalues --- 0.30650 0.30716 0.30739 0.30825 0.30880 Eigenvalues --- 0.30913 0.30951 0.31074 0.31081 0.31112 Eigenvalues --- 0.31174 0.31278 0.31367 0.31504 0.31653 Eigenvalues --- 0.31715 0.31771 0.31866 0.31923 0.31929 Eigenvalues --- 0.31933 0.31956 0.32232 0.32766 0.32872 Eigenvalues --- 0.33442 0.35390 0.37155 0.37667 0.38356 Eigenvalues --- 0.38610 0.39170 0.39672 0.40527 0.40687 Eigenvalues --- 0.40908 0.40953 0.41197 0.41388 0.41775 Eigenvalues --- 0.41909 0.42714 0.43024 0.43108 0.43247 Eigenvalues --- 0.43296 0.43498 0.43578 0.44317 0.44800 Eigenvalues --- 0.45321 0.46158 0.47333 0.50354 0.51786 Eigenvalues --- 0.52519 0.52629 0.53066 0.53162 0.53437 Eigenvalues --- 0.53520 0.53864 0.53994 0.54105 0.54137 Eigenvalues --- 0.54239 0.54556 0.55020 0.58775 0.65176 Eigenvalues --- 0.70107 0.79441 0.88319 0.90129 0.90415 Eigenvalues --- 0.93862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.38382134D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.66D-05 SmlDif= 1.00D-05 RMS Error= 0.4916885490D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.55757 -0.03610 -0.20266 -0.28481 -0.03402 Iteration 1 RMS(Cart)= 0.07501746 RMS(Int)= 0.00074543 Iteration 2 RMS(Cart)= 0.00238368 RMS(Int)= 0.00011086 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00011086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011086 ITry= 1 IFail=0 DXMaxC= 3.12D-01 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53602 0.00018 -0.00023 0.00007 -0.00015 2.53586 R2 2.59128 -0.00018 -0.00012 -0.00053 -0.00063 2.59064 R3 2.84624 0.00030 -0.00119 -0.00020 -0.00139 2.84485 R4 2.88413 -0.00002 0.00003 -0.00007 -0.00003 2.88410 R5 2.07383 -0.00002 -0.00018 -0.00021 -0.00039 2.07343 R6 2.71239 0.00004 0.00047 0.00060 0.00108 2.71347 R7 2.65028 -0.00028 -0.00068 -0.00119 -0.00188 2.64841 R8 2.91067 -0.00007 0.00008 -0.00028 -0.00021 2.91046 R9 2.07402 0.00005 -0.00042 -0.00028 -0.00070 2.07332 R10 2.68528 -0.00005 0.00054 0.00034 0.00088 2.68617 R11 2.83485 0.00016 0.00011 0.00037 0.00048 2.83533 R12 2.07035 -0.00005 -0.00019 -0.00036 -0.00055 2.06980 R13 2.69959 0.00021 -0.00053 0.00016 -0.00037 2.69922 R14 2.04857 -0.00001 -0.00009 -0.00012 -0.00021 2.04836 R15 2.72551 -0.00024 -0.00042 -0.00085 -0.00127 2.72424 R16 1.83334 -0.00001 -0.00008 -0.00009 -0.00017 1.83318 R17 1.83396 -0.00003 -0.00001 -0.00006 -0.00006 1.83390 R18 2.54647 -0.00019 0.00017 -0.00033 -0.00016 2.54630 R19 2.28565 -0.00009 -0.00008 -0.00020 -0.00028 2.28536 R20 2.72307 -0.00006 0.00009 -0.00007 0.00002 2.72309 R21 2.06679 0.00011 -0.00029 0.00001 -0.00027 2.06652 R22 2.06303 0.00001 -0.00024 -0.00014 -0.00038 2.06265 R23 2.06222 0.00009 -0.00022 0.00000 -0.00021 2.06201 R24 2.88212 -0.00002 -0.00014 0.00015 0.00011 2.88223 R25 2.07722 -0.00009 -0.00027 -0.00055 -0.00082 2.07641 R26 2.70058 0.00023 0.00120 0.00155 0.00273 2.70331 R27 2.89890 0.00019 -0.00120 -0.00038 -0.00158 2.89732 R28 2.90219 0.00004 0.00034 0.00019 0.00056 2.90276 R29 2.07196 -0.00002 -0.00060 -0.00066 -0.00126 2.07070 R30 2.66275 -0.00016 0.00048 -0.00015 0.00032 2.66307 R31 2.70655 -0.00005 0.00113 0.00191 0.00304 2.70959 R32 2.92864 -0.00009 -0.00110 -0.00153 -0.00271 2.92594 R33 2.07393 0.00002 -0.00011 -0.00004 -0.00015 2.07379 R34 2.68540 -0.00015 -0.00034 -0.00098 -0.00132 2.68408 R35 2.95993 0.00003 0.00249 0.00219 0.00466 2.96459 R36 2.07107 0.00007 -0.00008 0.00011 0.00003 2.07110 R37 2.67093 0.00049 -0.00007 0.00089 0.00082 2.67175 R38 2.06120 0.00010 -0.00045 -0.00012 -0.00057 2.06064 R39 2.71588 -0.00048 0.00025 -0.00052 -0.00027 2.71561 R40 1.85061 -0.00006 0.00037 0.00029 0.00066 1.85127 R41 1.84128 0.00002 -0.00004 0.00006 0.00002 1.84130 R42 2.51698 0.00006 -0.00066 -0.00046 -0.00112 2.51586 R43 2.29010 -0.00006 0.00022 0.00000 0.00021 2.29031 R44 1.85843 -0.00001 -0.00003 -0.00003 -0.00007 1.85837 R45 2.89641 -0.00008 0.00008 -0.00003 0.00005 2.89646 R46 2.07483 -0.00011 0.00002 -0.00039 -0.00037 2.07446 R47 2.70082 0.00002 0.00005 0.00036 0.00041 2.70123 R48 2.87563 0.00028 -0.00154 -0.00040 -0.00194 2.87369 R49 2.92109 -0.00003 0.00086 -0.00017 0.00068 2.92177 R50 2.07107 0.00004 -0.00021 -0.00008 -0.00029 2.07078 R51 2.69111 0.00019 0.00029 0.00053 0.00082 2.69193 R52 2.65141 -0.00023 -0.00020 -0.00089 -0.00109 2.65032 R53 2.90884 0.00002 0.00025 -0.00029 -0.00003 2.90880 R54 2.07704 0.00006 -0.00017 -0.00001 -0.00018 2.07686 R55 2.68003 -0.00007 -0.00028 -0.00037 -0.00065 2.67938 R56 2.97574 -0.00021 0.00101 0.00130 0.00231 2.97805 R57 2.06582 0.00001 -0.00012 -0.00019 -0.00031 2.06551 R58 2.69496 0.00010 -0.00036 0.00005 -0.00030 2.69466 R59 2.05482 0.00011 -0.00006 -0.00001 -0.00007 2.05475 R60 2.72377 -0.00032 0.00017 -0.00049 -0.00032 2.72344 R61 1.84198 0.00006 0.00011 0.00009 0.00020 1.84218 R62 1.84797 -0.00026 0.00057 0.00000 0.00057 1.84855 R63 2.52256 0.00019 -0.00073 -0.00035 -0.00108 2.52148 R64 2.29618 -0.00019 0.00040 0.00006 0.00046 2.29663 R65 2.73068 0.00001 0.00038 0.00033 0.00071 2.73138 R66 2.05800 0.00006 -0.00029 -0.00010 -0.00039 2.05761 R67 2.06371 0.00003 -0.00026 -0.00014 -0.00040 2.06331 R68 2.06358 0.00006 -0.00029 -0.00009 -0.00038 2.06320 R69 2.94436 0.00011 -0.00044 -0.00029 -0.00073 2.94364 R70 2.06794 -0.00003 -0.00040 -0.00042 -0.00081 2.06713 R71 2.66235 0.00062 0.00042 0.00146 0.00189 2.66424 R72 2.90179 -0.00005 0.00016 -0.00026 -0.00009 2.90170 R73 2.93781 -0.00007 0.00046 0.00027 0.00074 2.93855 R74 2.06458 -0.00008 -0.00024 -0.00039 -0.00063 2.06395 R75 2.73686 0.00005 0.00064 0.00062 0.00126 2.73812 R76 2.59892 0.00007 -0.00022 -0.00025 -0.00047 2.59845 R77 2.90288 -0.00001 0.00000 -0.00043 -0.00043 2.90245 R78 2.07699 -0.00005 -0.00008 -0.00025 -0.00033 2.07666 R79 2.69181 -0.00001 0.00001 0.00006 0.00007 2.69188 R80 2.89245 0.00018 0.00017 0.00053 0.00071 2.89316 R81 2.07149 -0.00004 -0.00029 -0.00036 -0.00065 2.07084 R82 2.67401 -0.00003 -0.00072 -0.00049 -0.00121 2.67280 R83 2.07214 0.00009 -0.00008 0.00014 0.00006 2.07220 R84 1.84260 -0.00007 0.00010 -0.00004 0.00006 1.84266 R85 1.83586 0.00007 -0.00019 0.00002 -0.00017 1.83568 R86 1.84853 -0.00002 0.00000 0.00003 0.00004 1.84857 R87 2.54926 -0.00061 0.00054 -0.00061 -0.00007 2.54919 R88 2.28696 0.00030 0.00012 0.00021 0.00033 2.28729 R89 2.72186 0.00011 -0.00010 0.00012 0.00002 2.72188 R90 2.05951 0.00004 -0.00024 -0.00010 -0.00034 2.05917 R91 2.06651 -0.00001 -0.00017 -0.00018 -0.00034 2.06617 R92 2.06435 0.00005 -0.00024 -0.00006 -0.00030 2.06405 A1 2.16704 -0.00002 0.00080 0.00078 0.00156 2.16860 A2 2.11964 0.00010 0.00071 0.00072 0.00144 2.12108 A3 1.99639 -0.00008 -0.00147 -0.00147 -0.00293 1.99346 A4 1.93999 -0.00006 0.00099 0.00002 0.00101 1.94100 A5 1.94048 0.00006 -0.00117 -0.00007 -0.00126 1.93922 A6 1.89265 0.00014 -0.00011 0.00068 0.00057 1.89322 A7 1.89461 -0.00006 0.00110 0.00016 0.00127 1.89587 A8 1.93269 0.00000 -0.00009 -0.00031 -0.00040 1.93229 A9 1.86214 -0.00009 -0.00082 -0.00050 -0.00131 1.86083 A10 1.90913 0.00002 -0.00065 -0.00049 -0.00118 1.90795 A11 1.89678 -0.00004 0.00107 -0.00004 0.00105 1.89782 A12 1.92868 -0.00004 -0.00001 -0.00026 -0.00026 1.92842 A13 1.88955 0.00003 0.00023 0.00003 0.00028 1.88984 A14 1.88582 -0.00002 0.00046 0.00066 0.00113 1.88695 A15 1.95315 0.00005 -0.00111 0.00009 -0.00103 1.95212 A16 1.93299 -0.00001 -0.00116 -0.00078 -0.00199 1.93100 A17 1.86071 0.00000 0.00090 0.00095 0.00187 1.86258 A18 1.93796 -0.00001 -0.00065 -0.00103 -0.00167 1.93629 A19 1.92128 0.00002 -0.00001 0.00018 0.00018 1.92146 A20 1.96124 0.00003 0.00060 0.00069 0.00130 1.96254 A21 1.84498 -0.00003 0.00043 0.00008 0.00050 1.84548 A22 2.13284 -0.00003 -0.00086 -0.00100 -0.00189 2.13094 A23 2.06777 -0.00004 0.00036 -0.00006 0.00031 2.06808 A24 2.08257 0.00008 0.00050 0.00106 0.00158 2.08415 A25 2.01215 0.00006 0.00072 0.00148 0.00217 2.01432 A26 2.03248 -0.00030 0.00018 -0.00079 -0.00061 2.03187 A27 1.86745 -0.00008 0.00016 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-2.73978 0.00011 -0.00092 0.00389 0.00296 -2.73682 D138 -0.59784 0.00010 0.00069 0.00340 0.00409 -0.59375 D139 -2.66662 0.00013 0.00049 0.00428 0.00478 -2.66184 D140 1.48667 0.00023 -0.00032 0.00486 0.00454 1.49121 D141 -2.73061 -0.00012 0.00138 0.00255 0.00393 -2.72668 D142 1.48380 -0.00008 0.00118 0.00343 0.00461 1.48841 D143 -0.64610 0.00001 0.00037 0.00401 0.00437 -0.64172 D144 -0.40606 0.00001 -0.00280 -0.00475 -0.00754 -0.41360 D145 -2.52541 0.00010 -0.00323 -0.00420 -0.00743 -2.53284 D146 1.67345 -0.00002 -0.00358 -0.00497 -0.00855 1.66490 D147 -2.68396 0.00008 -0.00191 -0.00299 -0.00490 -2.68886 D148 -0.58015 -0.00003 -0.00019 -0.00299 -0.00318 -0.58333 D149 1.44781 0.00007 -0.00041 -0.00262 -0.00302 1.44479 D150 0.78757 -0.00005 -0.00005 0.00211 0.00206 0.78963 D151 2.87272 0.00001 -0.00004 0.00267 0.00263 2.87535 D152 -1.38826 0.00012 -0.00059 0.00153 0.00094 -1.38732 D153 2.85655 -0.00007 0.00077 0.00166 0.00243 2.85898 D154 -1.34149 -0.00001 0.00079 0.00221 0.00300 -1.33849 D155 0.68072 0.00010 0.00023 0.00107 0.00130 0.68202 D156 -1.34948 -0.00009 0.00048 0.00110 0.00158 -1.34790 D157 0.73566 -0.00003 0.00049 0.00166 0.00215 0.73782 D158 2.75787 0.00008 -0.00007 0.00052 0.00046 2.75833 D159 0.84486 0.00005 -0.00348 -0.00064 -0.00412 0.84075 D160 2.99584 0.00010 -0.00412 0.00013 -0.00399 2.99185 D161 -1.25013 0.00011 -0.00471 -0.00044 -0.00516 -1.25528 D162 -2.06628 -0.00003 0.00258 -0.00521 -0.00263 -2.06891 D163 -0.02281 -0.00002 0.00196 -0.00528 -0.00332 -0.02613 D164 2.08708 0.00007 0.00194 -0.00559 -0.00365 2.08343 D165 2.16406 -0.00008 0.00311 -0.00556 -0.00245 2.16162 D166 -2.07565 -0.00008 0.00249 -0.00563 -0.00314 -2.07879 D167 0.03423 0.00002 0.00247 -0.00594 -0.00347 0.03077 D168 0.10793 0.00001 0.00312 -0.00497 -0.00185 0.10608 D169 2.15140 0.00001 0.00250 -0.00503 -0.00254 2.14887 D170 -2.02190 0.00011 0.00248 -0.00534 -0.00287 -2.02477 D171 1.77473 -0.00012 0.00163 0.00108 0.00271 1.77744 D172 -0.42690 -0.00013 0.00103 0.00023 0.00127 -0.42564 D173 -2.50186 -0.00004 0.00077 0.00025 0.00102 -2.50084 D174 2.74827 0.00012 -0.00441 0.00236 -0.00205 2.74622 D175 -1.48058 0.00008 -0.00474 0.00331 -0.00144 -1.48202 D176 0.66837 0.00002 -0.00390 0.00292 -0.00098 0.66739 D177 3.09616 0.00010 0.00017 0.00544 0.00561 3.10177 D178 0.02057 -0.00013 0.00162 -0.00546 -0.00383 0.01674 D179 3.13747 0.00000 0.00030 0.00078 0.00109 3.13856 D180 -1.05684 0.00002 0.00035 0.00102 0.00137 -1.05546 D181 1.05200 0.00001 0.00038 0.00092 0.00130 1.05330 D182 -2.55753 0.00001 0.00015 0.00239 0.00254 -2.55499 D183 1.61099 -0.00013 0.00050 0.00001 0.00051 1.61150 D184 -0.49431 -0.00004 0.00043 0.00136 0.00179 -0.49252 D185 1.68659 0.00016 -0.00045 0.00346 0.00302 1.68960 D186 -0.42809 0.00002 -0.00010 0.00109 0.00099 -0.42710 D187 -2.53338 0.00011 -0.00017 0.00243 0.00227 -2.53111 D188 -0.51399 0.00011 0.00013 0.00344 0.00357 -0.51042 D189 -2.62866 -0.00003 0.00047 0.00107 0.00154 -2.62712 D190 1.54923 0.00006 0.00041 0.00242 0.00282 1.55205 D191 -0.69212 0.00011 -0.00124 0.00005 -0.00118 -0.69331 D192 -2.75179 0.00019 -0.00148 0.00083 -0.00064 -2.75243 D193 1.48067 0.00023 -0.00057 0.00104 0.00047 1.48114 D194 -1.42567 -0.00012 -0.01283 -0.00911 -0.02194 -1.44760 D195 1.68202 0.00004 -0.01509 -0.00903 -0.02412 1.65790 D196 0.61813 -0.00002 -0.01238 -0.00861 -0.02100 0.59713 D197 -2.55737 0.00013 -0.01465 -0.00853 -0.02318 -2.58055 D198 2.64804 -0.00013 -0.01250 -0.00967 -0.02217 2.62588 D199 -0.52745 0.00002 -0.01476 -0.00959 -0.02436 -0.55181 D200 1.70779 -0.00004 0.00115 0.00167 0.00283 1.71062 D201 -0.39480 -0.00004 0.00086 0.00155 0.00241 -0.39239 D202 -2.47376 -0.00007 0.00059 0.00112 0.00171 -2.47205 D203 -0.37040 -0.00005 0.00125 0.00233 0.00358 -0.36682 D204 -2.47300 -0.00004 0.00096 0.00221 0.00317 -2.46983 D205 1.73123 -0.00007 0.00069 0.00177 0.00246 1.73369 D206 -2.46816 0.00003 0.00179 0.00281 0.00460 -2.46356 D207 1.71243 0.00004 0.00149 0.00269 0.00418 1.71661 D208 -0.36653 0.00001 0.00122 0.00225 0.00348 -0.36305 D209 1.13222 -0.00005 0.00055 -0.00189 -0.00134 1.13088 D210 -0.97518 -0.00001 0.00040 -0.00163 -0.00124 -0.97641 D211 -3.01341 -0.00004 0.00011 -0.00175 -0.00164 -3.01504 D212 0.60022 -0.00005 -0.00553 -0.00672 -0.01225 0.58797 D213 2.73705 -0.00003 -0.00480 -0.00604 -0.01083 2.72621 D214 -1.50515 -0.00002 -0.00462 -0.00683 -0.01144 -1.51660 D215 -0.69023 -0.00004 -0.00197 -0.00178 -0.00375 -0.69398 D216 1.31695 -0.00003 -0.00151 -0.00232 -0.00383 1.31312 D217 -2.96441 -0.00005 -0.00152 -0.00257 -0.00409 -2.96850 D218 1.40634 -0.00002 -0.00152 -0.00151 -0.00302 1.40332 D219 -2.86966 -0.00001 -0.00105 -0.00205 -0.00310 -2.87276 D220 -0.86784 -0.00003 -0.00107 -0.00230 -0.00336 -0.87120 D221 -2.77897 -0.00004 -0.00156 -0.00205 -0.00362 -2.78259 D222 -0.77179 -0.00002 -0.00110 -0.00260 -0.00369 -0.77549 D223 1.23003 -0.00004 -0.00111 -0.00284 -0.00396 1.22608 D224 -2.80613 -0.00008 0.00173 -0.00219 -0.00046 -2.80659 D225 -0.68646 -0.00010 0.00140 -0.00229 -0.00089 -0.68735 D226 1.40804 -0.00012 0.00132 -0.00281 -0.00150 1.40654 D227 -0.94512 -0.00004 0.00195 -0.00108 0.00087 -0.94424 D228 1.10944 0.00002 0.00171 0.00004 0.00175 1.11119 D229 -3.07435 0.00004 0.00106 -0.00079 0.00026 -3.07408 D230 -2.95705 -0.00006 0.00220 -0.00035 0.00184 -2.95521 D231 -0.90249 0.00001 0.00195 0.00077 0.00272 -0.89978 D232 1.19690 0.00003 0.00130 -0.00007 0.00123 1.19813 D233 1.29168 -0.00008 0.00203 -0.00065 0.00137 1.29305 D234 -2.93695 -0.00002 0.00179 0.00046 0.00225 -2.93470 D235 -0.83755 0.00000 0.00113 -0.00037 0.00076 -0.83679 D236 1.12524 0.00010 0.00100 -0.00042 0.00058 1.12582 D237 -1.09882 -0.00005 0.00176 -0.00136 0.00040 -1.09842 D238 3.14121 0.00000 0.00097 -0.00126 -0.00029 3.14092 D239 3.10110 0.00007 0.00067 0.00092 0.00159 3.10269 D240 -0.00724 -0.00008 0.00289 0.00088 0.00378 -0.00346 D241 3.12801 0.00000 -0.00232 -0.00160 -0.00392 3.12408 D242 -1.06638 0.00000 -0.00232 -0.00161 -0.00394 -1.07032 D243 1.03917 -0.00001 -0.00226 -0.00166 -0.00392 1.03525 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.312344 0.001800 NO RMS Displacement 0.074358 0.001200 NO Predicted change in Energy=-4.996209D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:03:28 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.832404 -0.080896 -0.013343 2 6 0 5.621309 0.707277 0.333808 3 6 0 5.973242 1.935799 -0.500552 4 6 0 7.418698 2.366452 -0.188702 5 6 0 8.316294 1.168779 -0.083439 6 1 0 5.301482 2.756627 -0.219973 7 1 0 7.741945 3.007351 -1.016002 8 1 0 9.391042 1.308772 -0.067499 9 1 0 5.686606 0.924493 1.407321 10 8 0 6.497616 -0.389946 0.033794 11 8 0 4.327545 0.292583 -0.010196 12 8 0 5.891030 1.635540 -1.887501 13 1 0 4.958103 1.456079 -2.083681 14 8 0 7.466040 3.187745 0.978972 15 1 0 7.579009 2.608340 1.749239 16 6 0 8.745273 -1.276991 0.035132 17 8 0 8.404744 -2.376675 -0.665114 18 8 0 9.761830 -1.261395 0.690057 19 6 0 7.464443 -2.334271 -1.756219 20 1 0 7.466767 -1.358406 -2.249722 21 1 0 7.804113 -3.098032 -2.458133 22 1 0 6.456618 -2.565611 -1.407775 23 6 0 2.476633 -0.108309 1.467195 24 6 0 1.185152 -0.677781 -0.517963 25 6 0 1.805360 -2.058698 -0.257335 26 6 0 3.334313 -1.949797 -0.038706 27 6 0 3.728675 -0.708882 0.836352 28 1 0 2.026233 -0.857692 2.132701 29 1 0 1.660494 -2.667467 -1.158836 30 1 0 3.614705 -2.858332 0.506377 31 1 0 4.436305 -0.996123 1.614692 32 1 0 1.517171 -0.319953 -1.498999 33 8 0 1.550635 0.280517 0.448492 34 8 0 -0.242719 -0.699105 -0.647057 35 8 0 1.236228 -2.688848 0.881262 36 1 0 0.398628 -3.099238 0.581724 37 8 0 3.987934 -1.932430 -1.292257 38 1 0 4.482361 -1.093766 -1.332111 39 6 0 2.782481 1.143045 2.298618 40 8 0 1.877712 2.118734 2.255292 41 8 0 3.776229 1.204767 2.989668 42 6 0 -2.103493 0.436379 0.331634 43 6 0 -3.828024 -1.043850 -0.443875 44 6 0 -3.313314 -1.927057 0.716107 45 6 0 -1.778355 -2.038830 0.743787 46 6 0 -1.049384 -0.656378 0.541448 47 1 0 -2.681984 0.538113 1.259031 48 1 0 -3.716767 -2.938803 0.569619 49 1 0 -1.525964 -2.435370 1.730576 50 1 0 -0.434722 -0.412889 1.404689 51 1 0 -3.904325 -1.615088 -1.375899 52 8 0 -2.953240 0.038822 -0.746856 53 8 0 -5.092446 -0.584832 -0.046999 54 8 0 -3.695897 -1.404422 1.977387 55 1 0 -4.647268 -1.196461 1.933144 56 8 0 -1.331009 -2.988814 -0.220969 57 1 0 -1.006903 -2.455622 -0.974330 58 6 0 -1.489441 1.799363 0.052861 59 8 0 -2.076494 2.442266 -0.958290 60 8 0 -0.595974 2.267268 0.730947 61 6 0 -1.572612 3.767006 -1.241679 62 1 0 -2.163682 4.121005 -2.084826 63 1 0 -1.703611 4.413955 -0.371937 64 1 0 -0.513470 3.717026 -1.501956 65 6 0 -7.466819 -0.329033 -0.409333 66 6 0 -6.975427 1.774078 0.674859 67 6 0 -5.909053 2.187366 -0.378754 68 6 0 -5.885490 1.205893 -1.559931 69 6 0 -6.054816 -0.231168 -1.059805 70 1 0 -8.168713 -0.663067 -1.178965 71 1 0 -4.921610 2.200643 0.103330 72 1 0 -6.770031 1.425798 -2.168289 73 1 0 -5.970487 -0.943216 -1.889457 74 1 0 -6.516425 1.222357 1.498152 75 8 0 -7.955946 0.912418 0.045911 76 8 0 -7.630043 2.860826 1.205137 77 1 0 -7.695138 3.522584 0.491942 78 8 0 -6.229105 3.492314 -0.851854 79 1 0 -5.762443 3.603071 -1.696590 80 8 0 -4.778988 1.434266 -2.410801 81 1 0 -3.961768 1.249596 -1.905861 82 6 0 -7.447072 -1.388467 0.701976 83 8 0 -7.614615 -2.616209 0.168768 84 8 0 -7.268707 -1.175291 1.880011 85 1 0 1.157032 1.924610 1.614963 86 6 0 -7.565558 -3.711123 1.103320 87 1 0 -7.735327 -4.609273 0.510129 88 1 0 -6.589759 -3.752314 1.594825 89 1 0 -8.341937 -3.596823 1.863045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386998 0.0221663 0.0206162 Leave Link 202 at Thu Mar 27 07:03:28 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 7751.9843136966 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:03:28 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= 1.07D-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= 700 705 707 713 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:03:31 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:03:31 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.001867 -0.004115 0.000561 Rot= 1.000000 -0.000112 0.000252 0.000376 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= -2856.86326707815 Leave Link 401 at Thu Mar 27 07:03:36 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95270778818 DIIS: error= 1.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95270778818 IErMin= 1 ErrMin= 1.93D-03 ErrMax= 1.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 1.06D-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= 1.358 Goal= None Shift= 0.000 GapD= 1.358 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.99D-04 MaxDP=1.30D-02 OVMax= 1.98D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.99D-04 CP: 1.00D+00 E= -2856.97133313044 Delta-E= -0.018625342260 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97133313044 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.06D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.564D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.04D-05 MaxDP=3.40D-03 DE=-1.86D-02 OVMax= 3.70D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.80D-05 CP: 1.00D+00 1.07D+00 E= -2856.97132177191 Delta-E= 0.000011358536 Rises=F Damp=F DIIS: error= 5.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97133313044 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 5.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-04 BMatP= 1.99D-04 IDIUse=3 WtCom= 3.02D-01 WtEn= 6.98D-01 Coeff-Com: -0.471D-01 0.643D+00 0.404D+00 Coeff-En: 0.000D+00 0.515D+00 0.485D+00 Coeff: -0.142D-01 0.553D+00 0.461D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=2.93D-03 DE= 1.14D-05 OVMax= 3.41D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 1.08D+00 3.63D-01 E= -2856.97155370331 Delta-E= -0.000231931401 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97155370331 IErMin= 4 ErrMin= 2.42D-04 ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-05 BMatP= 1.99D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: -0.171D-01 0.200D+00 0.299D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.148D+00 0.852D+00 Coeff: -0.171D-01 0.199D+00 0.298D+00 0.519D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.32D-06 MaxDP=1.44D-03 DE=-2.32D-04 OVMax= 1.77D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.72D-06 CP: 1.00D+00 1.09D+00 4.91D-01 6.04D-01 E= -2856.97159052575 Delta-E= -0.000036822445 Rises=F Damp=F DIIS: error= 8.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97159052575 IErMin= 5 ErrMin= 8.56D-05 ErrMax= 8.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-06 BMatP= 5.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.527D-01 0.151D+00 0.355D+00 0.447D+00 Coeff: -0.551D-02 0.527D-01 0.151D+00 0.355D+00 0.447D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=3.15D-04 DE=-3.68D-05 OVMax= 4.95D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97133808579 Delta-E= 0.000252439966 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97133808579 IErMin= 1 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-06 BMatP= 7.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=3.15D-04 DE= 2.52D-04 OVMax= 2.90D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 E= -2856.97134449728 Delta-E= -0.000006411494 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97134449728 IErMin= 2 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-07 BMatP= 7.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-01 0.901D+00 Coeff: 0.986D-01 0.901D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=2.68D-04 DE=-6.41D-06 OVMax= 4.24D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 1.00D+00 1.01D+00 E= -2856.97134341058 Delta-E= 0.000001086704 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97134449728 IErMin= 2 ErrMin= 2.98D-05 ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 6.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.648D+00 0.358D+00 Coeff: -0.587D-02 0.648D+00 0.358D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=2.11D-04 DE= 1.09D-06 OVMax= 3.12D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.66D-07 CP: 1.00D+00 1.01D+00 3.70D-01 E= -2856.97134496746 Delta-E= -0.000001556884 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97134496746 IErMin= 4 ErrMin= 5.44D-06 ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 6.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.376D+00 0.219D+00 0.411D+00 Coeff: -0.602D-02 0.376D+00 0.219D+00 0.411D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=2.61D-05 DE=-1.56D-06 OVMax= 3.00D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.01D+00 3.81D-01 6.00D-01 E= -2856.97134498956 Delta-E= -0.000000022101 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97134498956 IErMin= 5 ErrMin= 8.12D-07 ErrMax= 8.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-10 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.120D+00 0.722D-01 0.198D+00 0.612D+00 Coeff: -0.227D-02 0.120D+00 0.722D-01 0.198D+00 0.612D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=4.12D-06 DE=-2.21D-08 OVMax= 5.13D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 1.00D+00 1.01D+00 3.80D-01 6.15D-01 8.20D-01 E= -2856.97134499022 Delta-E= -0.000000000657 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97134499022 IErMin= 6 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 9.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-03 0.139D-01 0.917D-02 0.471D-01 0.305D+00 0.625D+00 Coeff: -0.405D-03 0.139D-01 0.917D-02 0.471D-01 0.305D+00 0.625D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.35D-06 DE=-6.57D-10 OVMax= 2.61D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.01D+00 3.80D-01 6.24D-01 8.69D-01 CP: 7.34D-01 E= -2856.97134499045 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 9.55D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97134499045 IErMin= 7 ErrMin= 9.55D-08 ErrMax= 9.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-05-0.388D-02-0.183D-02 0.723D-02 0.113D+00 0.352D+00 Coeff-Com: 0.534D+00 Coeff: -0.911D-05-0.388D-02-0.183D-02 0.723D-02 0.113D+00 0.352D+00 Coeff: 0.534D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=6.40D-07 DE=-2.31D-10 OVMax= 1.45D-06 SCF Done: E(RB3LYP) = -2856.97134499 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0086 KE= 2.832502990620D+03 PE=-2.219400602857D+04 EE= 8.752547379264D+03 Leave Link 502 at Thu Mar 27 07:06:37 2014, MaxMem= 1048576000 cpu: 1438.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:06:37 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:06:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:07:31 2014, MaxMem= 1048576000 cpu: 429.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.56735725D+00-9.88408885D-01-2.57065912D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000504626 0.000271579 0.000024082 2 6 -0.000451970 -0.000310581 -0.000613588 3 6 0.000233092 0.000260100 -0.000136089 4 6 -0.000064959 -0.000579027 -0.000217091 5 6 0.000067979 0.000255134 -0.000005306 6 1 -0.000089246 0.000057738 0.000308844 7 1 -0.000033889 0.000056174 -0.000101008 8 1 0.000074211 -0.000034625 0.000019855 9 1 0.000082620 0.000090410 0.000070959 10 8 0.000461485 0.000014365 0.000314010 11 8 -0.000130561 0.000069942 0.000177990 12 8 0.000061603 0.000080080 0.000078341 13 1 -0.000022407 -0.000095122 0.000039618 14 8 0.000101825 0.000383794 0.000344302 15 1 -0.000057679 -0.000014966 -0.000071583 16 6 -0.000056609 -0.000142288 -0.000215540 17 8 0.000472133 -0.000192257 -0.000045339 18 8 0.000038028 -0.000260099 0.000032521 19 6 -0.000191871 0.000076986 0.000226455 20 1 0.000165837 0.000183303 -0.000056880 21 1 0.000030051 -0.000138106 -0.000054913 22 1 -0.000175289 -0.000153327 0.000094774 23 6 0.000187953 0.000261014 -0.000192152 24 6 -0.000020938 0.000720569 -0.000523491 25 6 0.000600286 0.000010761 0.000326814 26 6 0.000131416 -0.000187821 0.000159117 27 6 -0.000477253 0.000267643 -0.000050764 28 1 0.000141260 0.000044055 0.000002245 29 1 -0.000024721 -0.000101732 -0.000104958 30 1 0.000128639 -0.000144044 0.000108792 31 1 0.000060111 -0.000079570 0.000269242 32 1 0.000072421 0.000028999 0.000001222 33 8 -0.000251138 -0.000754423 0.000158683 34 8 -0.000419131 -0.000389085 0.000732179 35 8 -0.000700501 -0.000058482 -0.000569009 36 1 0.000113030 -0.000264447 0.000506615 37 8 -0.000435318 0.000120981 -0.000662540 38 1 0.000204754 0.000015155 0.000019362 39 6 0.000191994 -0.000293959 0.000619119 40 8 -0.000377220 0.000645891 -0.000267704 41 8 0.000062358 -0.000105143 -0.000268482 42 6 -0.000382680 -0.000493346 0.000029142 43 6 0.000299498 0.000353813 0.000547442 44 6 0.000234150 0.000226365 -0.000120598 45 6 0.000087365 0.000102387 0.000378843 46 6 0.000192794 -0.000155531 -0.000662102 47 1 -0.000197804 -0.000029015 -0.000077239 48 1 -0.000103361 -0.000100987 -0.000101427 49 1 0.000138250 0.000070951 0.000136348 50 1 0.000040177 0.000084330 0.000271292 51 1 -0.000012355 -0.000150778 -0.000050390 52 8 -0.000394036 0.000235822 0.000088969 53 8 -0.000032653 -0.000107612 -0.000828411 54 8 -0.000061816 0.000210674 -0.000050527 55 1 -0.000100706 -0.000200442 0.000100443 56 8 0.000742189 0.000584621 -0.000689853 57 1 -0.000350356 -0.000283201 0.000217146 58 6 0.001487033 -0.000035825 0.000070979 59 8 -0.000312935 0.000390971 -0.000282857 60 8 -0.000408862 0.000091195 -0.000125904 61 6 -0.000106651 -0.000296053 0.000127308 62 1 -0.000081117 0.000091822 -0.000158416 63 1 -0.000018697 0.000084229 0.000119301 64 1 0.000166668 -0.000003270 -0.000059965 65 6 -0.000065315 -0.000220746 0.000374351 66 6 0.000096563 -0.000043270 -0.000467198 67 6 0.000011444 0.000148522 -0.000033366 68 6 -0.000084909 -0.000371153 0.000417677 69 6 0.000034897 -0.000229759 0.000581104 70 1 -0.000205055 0.000237350 -0.000190546 71 1 0.000057893 -0.000004901 0.000026084 72 1 -0.000182185 -0.000120319 -0.000052293 73 1 0.000157729 -0.000013550 -0.000127947 74 1 0.000100702 -0.000096048 0.000013185 75 8 -0.000188970 0.000268562 0.000286445 76 8 0.000009807 0.000274252 -0.000128350 77 1 -0.000122991 -0.000067656 0.000050819 78 8 -0.000275858 0.000031294 0.000227852 79 1 0.000228081 -0.000008818 -0.000085945 80 8 0.000435224 0.000264863 -0.000267787 81 1 -0.000141385 -0.000143637 0.000096695 82 6 0.000586937 -0.000768643 -0.001070832 83 8 -0.000097372 0.000817415 0.000505253 84 8 -0.000340878 0.000003474 0.000413527 85 1 -0.000031381 -0.000109867 -0.000028935 86 6 0.000019254 -0.000086645 0.000062145 87 1 -0.000022328 -0.000128556 -0.000080566 88 1 0.000116691 0.000063198 0.000015898 89 1 -0.000118448 0.000017946 0.000104503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487033 RMS 0.000292300 Leave Link 716 at Thu Mar 27 07:07:31 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 0.001380031 RMS 0.000198754 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 = .19875D-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 DE= -7.35D-05 DEPred=-5.00D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 6.7347D-01 9.8737D-01 Trust test= 1.47D+00 RLast= 3.29D-01 DXMaxT set to 6.73D-01 ITU= 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 ITU= -1 0 -1 1 0 Eigenvalues --- -0.34345 0.00001 0.00223 0.00321 0.00336 Eigenvalues --- 0.00475 0.00572 0.00588 0.00655 0.00704 Eigenvalues --- 0.00747 0.00897 0.00998 0.01019 0.01081 Eigenvalues --- 0.01245 0.01274 0.01301 0.01321 0.01369 Eigenvalues --- 0.01396 0.01431 0.01439 0.01478 0.01496 Eigenvalues --- 0.01534 0.01560 0.01596 0.01658 0.01672 Eigenvalues --- 0.01776 0.01826 0.01872 0.02048 0.02161 Eigenvalues --- 0.02209 0.02228 0.02391 0.02505 0.02776 Eigenvalues --- 0.02909 0.03039 0.03156 0.03258 0.03559 Eigenvalues --- 0.03656 0.03864 0.04175 0.04283 0.04406 Eigenvalues --- 0.04456 0.04481 0.04578 0.04597 0.04687 Eigenvalues --- 0.04773 0.04811 0.04919 0.04985 0.05020 Eigenvalues --- 0.05043 0.05073 0.05148 0.05286 0.05344 Eigenvalues --- 0.05445 0.05483 0.05632 0.05705 0.05770 Eigenvalues --- 0.05879 0.05978 0.06177 0.06297 0.06322 Eigenvalues --- 0.06504 0.06556 0.06699 0.06766 0.06830 Eigenvalues --- 0.06866 0.06991 0.07068 0.07112 0.07184 Eigenvalues --- 0.07272 0.07425 0.07590 0.07629 0.07915 Eigenvalues --- 0.08078 0.08418 0.08948 0.09393 0.09433 Eigenvalues --- 0.09505 0.09679 0.10144 0.10233 0.10275 Eigenvalues --- 0.10351 0.10672 0.10721 0.10729 0.11158 Eigenvalues --- 0.11620 0.12146 0.12760 0.13155 0.13486 Eigenvalues --- 0.14099 0.15073 0.15357 0.15643 0.15773 Eigenvalues --- 0.15862 0.15984 0.15993 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16010 Eigenvalues --- 0.16014 0.16036 0.16040 0.16076 0.16153 Eigenvalues --- 0.16183 0.16352 0.16579 0.16624 0.17037 Eigenvalues --- 0.17272 0.17564 0.17904 0.18211 0.18465 Eigenvalues --- 0.19177 0.19332 0.19440 0.19644 0.20051 Eigenvalues --- 0.20105 0.20283 0.20599 0.21075 0.21427 Eigenvalues --- 0.21898 0.22959 0.23671 0.23797 0.24136 Eigenvalues --- 0.24668 0.24987 0.24997 0.25001 0.25068 Eigenvalues --- 0.25184 0.25426 0.25725 0.25941 0.26117 Eigenvalues --- 0.26348 0.26413 0.26693 0.27001 0.27210 Eigenvalues --- 0.27485 0.27562 0.27636 0.27761 0.27841 Eigenvalues --- 0.28092 0.28253 0.28771 0.29678 0.30270 Eigenvalues --- 0.30346 0.30461 0.30531 0.30570 0.30631 Eigenvalues --- 0.30637 0.30686 0.30770 0.30830 0.30871 Eigenvalues --- 0.30908 0.30960 0.31057 0.31074 0.31109 Eigenvalues --- 0.31175 0.31287 0.31358 0.31500 0.31634 Eigenvalues --- 0.31712 0.31770 0.31865 0.31908 0.31925 Eigenvalues --- 0.31934 0.31956 0.32246 0.32842 0.33371 Eigenvalues --- 0.33483 0.34715 0.37457 0.37517 0.38355 Eigenvalues --- 0.38618 0.39064 0.39651 0.40306 0.40652 Eigenvalues --- 0.40790 0.40946 0.41112 0.41375 0.41778 Eigenvalues --- 0.41869 0.42641 0.42975 0.43102 0.43111 Eigenvalues --- 0.43252 0.43439 0.43574 0.43957 0.44471 Eigenvalues --- 0.45395 0.46763 0.47421 0.49846 0.51729 Eigenvalues --- 0.52430 0.52525 0.53068 0.53177 0.53444 Eigenvalues --- 0.53504 0.53789 0.53913 0.54105 0.54128 Eigenvalues --- 0.54239 0.54356 0.55169 0.58009 0.65060 Eigenvalues --- 0.66456 0.79095 0.88311 0.89992 0.90361 Eigenvalues --- 0.93742 Eigenvalue 1 is -3.43D-01 should be greater than 0.000000 Eigenvector: A26 D130 D132 D134 D178 1 0.21094 0.19491 0.19392 0.17706 -0.17404 D177 D133 D51 D131 D129 1 0.16983 -0.16225 0.15984 -0.14539 -0.14440 Eigenvalue 2 is 7.71D-06 Eigenvector: D108 D110 D106 D107 D82 1 -0.20846 0.20777 -0.20650 -0.20491 -0.19709 D111 D109 D105 D103 D83 1 0.19229 0.18786 -0.18573 -0.18377 -0.18288 Use linear search instead of GDIIS. RFO step: Lambda=-3.43462053D-01 EMin=-3.43446287D-01 I= 1 Eig= -3.43D-01 Dot1= -1.40D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.40D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.49D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.26309312 RMS(Int)= 0.00992070 Iteration 2 RMS(Cart)= 0.07468438 RMS(Int)= 0.00087675 Iteration 3 RMS(Cart)= 0.00189841 RMS(Int)= 0.00060214 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00060214 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060214 ITry= 1 IFail=0 DXMaxC= 1.34D+00 DCOld= 1.00D+10 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53586 0.00025 0.00000 -0.00135 -0.00142 2.53444 R2 2.59064 -0.00020 0.00000 0.01093 0.01091 2.60156 R3 2.84485 0.00066 0.00000 0.03393 0.03393 2.87878 R4 2.88410 0.00000 0.00000 0.00872 0.00876 2.89285 R5 2.07343 0.00009 0.00000 0.01967 0.01967 2.09310 R6 2.71347 0.00014 0.00000 0.01500 0.01507 2.72853 R7 2.64841 0.00010 0.00000 0.05336 0.05336 2.70176 R8 2.91046 -0.00001 0.00000 0.01613 0.01615 2.92661 R9 2.07332 0.00018 0.00000 0.01888 0.01888 2.09220 R10 2.68617 -0.00012 0.00000 -0.00574 -0.00574 2.68043 R11 2.83533 0.00010 0.00000 -0.01575 -0.01581 2.81952 R12 2.06980 0.00010 0.00000 0.02584 0.02584 2.09564 R13 2.69922 0.00044 0.00000 0.01343 0.01343 2.71264 R14 2.04836 0.00007 0.00000 0.01197 0.01197 2.06033 R15 2.72424 -0.00022 0.00000 0.00783 0.00783 2.73207 R16 1.83318 0.00003 0.00000 0.00335 0.00335 1.83653 R17 1.83390 -0.00005 0.00000 -0.00191 -0.00191 1.83199 R18 2.54630 0.00001 0.00000 0.03837 0.03837 2.58467 R19 2.28536 0.00005 0.00000 0.01643 0.01643 2.30179 R20 2.72309 -0.00004 0.00000 0.00555 0.00555 2.72864 R21 2.06652 0.00019 0.00000 0.00486 0.00486 2.07137 R22 2.06265 0.00014 0.00000 0.01966 0.01966 2.08231 R23 2.06201 0.00022 0.00000 0.01631 0.01631 2.07832 R24 2.88223 -0.00012 0.00000 -0.01819 -0.01821 2.86402 R25 2.07641 -0.00008 0.00000 0.00426 0.00426 2.08067 R26 2.70331 -0.00007 0.00000 -0.04496 -0.04502 2.65829 R27 2.89732 0.00011 0.00000 -0.02159 -0.02159 2.87573 R28 2.90276 0.00023 0.00000 0.02441 0.02446 2.92722 R29 2.07070 0.00003 0.00000 0.01083 0.01083 2.08153 R30 2.66307 -0.00032 0.00000 -0.01131 -0.01133 2.65174 R31 2.70959 -0.00044 0.00000 -0.03522 -0.03522 2.67437 R32 2.92594 -0.00018 0.00000 -0.00821 -0.00818 2.91776 R33 2.07379 0.00015 0.00000 0.01899 0.01899 2.09278 R34 2.68408 0.00032 0.00000 0.05019 0.05019 2.73427 R35 2.96459 0.00038 0.00000 0.05962 0.05963 3.02422 R36 2.07110 0.00021 0.00000 0.01879 0.01879 2.08989 R37 2.67175 0.00047 0.00000 -0.02447 -0.02447 2.64728 R38 2.06064 0.00025 0.00000 0.01841 0.01841 2.07905 R39 2.71561 -0.00086 0.00000 -0.02255 -0.02255 2.69306 R40 1.85127 -0.00014 0.00000 -0.00943 -0.00943 1.84185 R41 1.84130 0.00012 0.00000 0.00770 0.00770 1.84900 R42 2.51586 0.00068 0.00000 0.06404 0.06404 2.57990 R43 2.29031 -0.00011 0.00000 0.00236 0.00236 2.29267 R44 1.85837 0.00006 0.00000 0.00596 0.00596 1.86432 R45 2.89646 -0.00003 0.00000 0.00433 0.00422 2.90067 R46 2.07446 0.00004 0.00000 0.03174 0.03174 2.10620 R47 2.70123 -0.00005 0.00000 -0.00729 -0.00699 2.69424 R48 2.87369 0.00064 0.00000 0.03312 0.03312 2.90681 R49 2.92177 -0.00013 0.00000 -0.01202 -0.01211 2.90966 R50 2.07078 0.00012 0.00000 0.01209 0.01209 2.08288 R51 2.69193 0.00002 0.00000 -0.02388 -0.02376 2.66817 R52 2.65032 -0.00013 0.00000 0.02045 0.02045 2.67077 R53 2.90880 -0.00002 0.00000 -0.01093 -0.01092 2.89788 R54 2.07686 0.00015 0.00000 0.01312 0.01312 2.08998 R55 2.67938 0.00008 0.00000 0.01827 0.01827 2.69765 R56 2.97805 -0.00089 0.00000 -0.07225 -0.07242 2.90563 R57 2.06551 0.00013 0.00000 0.01986 0.01986 2.08538 R58 2.69466 0.00025 0.00000 0.01115 0.01115 2.70581 R59 2.05475 0.00026 0.00000 0.01854 0.01854 2.07330 R60 2.72344 -0.00050 0.00000 -0.00593 -0.00593 2.71751 R61 1.84218 0.00005 0.00000 -0.00486 -0.00486 1.83732 R62 1.84855 -0.00043 0.00000 -0.01043 -0.01043 1.83812 R63 2.52148 0.00046 0.00000 0.02508 0.02508 2.54655 R64 2.29663 -0.00033 0.00000 -0.00333 -0.00333 2.29331 R65 2.73138 -0.00013 0.00000 -0.01935 -0.01935 2.71203 R66 2.05761 0.00019 0.00000 0.01847 0.01847 2.07608 R67 2.06331 0.00015 0.00000 0.01686 0.01686 2.08017 R68 2.06320 0.00017 0.00000 0.01546 0.01546 2.07866 R69 2.94364 0.00030 0.00000 0.01936 0.01936 2.96299 R70 2.06713 0.00019 0.00000 0.03555 0.03555 2.10268 R71 2.66424 0.00031 0.00000 -0.06159 -0.06149 2.60275 R72 2.90170 0.00000 0.00000 0.00917 0.00917 2.91087 R73 2.93855 -0.00025 0.00000 -0.02829 -0.02824 2.91031 R74 2.06395 0.00010 0.00000 0.03293 0.03293 2.09688 R75 2.73812 -0.00007 0.00000 -0.02154 -0.02151 2.71661 R76 2.59845 0.00019 0.00000 0.01577 0.01577 2.61423 R77 2.90245 0.00003 0.00000 0.00968 0.00965 2.91210 R78 2.07666 0.00006 0.00000 0.02404 0.02404 2.10069 R79 2.69188 -0.00002 0.00000 -0.00290 -0.00290 2.68898 R80 2.89316 -0.00013 0.00000 -0.04809 -0.04821 2.84495 R81 2.07084 0.00015 0.00000 0.03133 0.03133 2.10217 R82 2.67280 0.00035 0.00000 0.04271 0.04271 2.71551 R83 2.07220 0.00012 0.00000 0.00328 0.00328 2.07548 R84 1.84266 -0.00008 0.00000 0.00289 0.00289 1.84555 R85 1.83568 0.00018 0.00000 0.00677 0.00677 1.84246 R86 1.84857 -0.00004 0.00000 -0.00296 -0.00296 1.84561 R87 2.54919 -0.00083 0.00000 0.00581 0.00581 2.55500 R88 2.28729 0.00035 0.00000 -0.00078 -0.00078 2.28651 R89 2.72188 0.00015 0.00000 -0.00118 -0.00118 2.72070 R90 2.05917 0.00016 0.00000 0.01674 0.01674 2.07591 R91 2.06617 0.00011 0.00000 0.01828 0.01828 2.08445 R92 2.06405 0.00015 0.00000 0.01417 0.01417 2.07823 A1 2.16860 -0.00005 0.00000 -0.00744 -0.00754 2.16106 A2 2.12108 0.00014 0.00000 -0.00337 -0.00334 2.11774 A3 1.99346 -0.00008 0.00000 0.01090 0.01093 2.00439 A4 1.94100 -0.00019 0.00000 -0.02780 -0.02783 1.91316 A5 1.93922 0.00004 0.00000 -0.00797 -0.00834 1.93088 A6 1.89322 0.00032 0.00000 0.04026 0.04033 1.93355 A7 1.89587 -0.00008 0.00000 0.00105 0.00080 1.89667 A8 1.93229 -0.00002 0.00000 -0.00800 -0.00770 1.92459 A9 1.86083 -0.00007 0.00000 0.00357 0.00339 1.86422 A10 1.90795 0.00005 0.00000 0.00283 0.00288 1.91083 A11 1.89782 -0.00010 0.00000 -0.00689 -0.00687 1.89095 A12 1.92842 -0.00004 0.00000 0.00499 0.00492 1.93334 A13 1.88984 0.00007 0.00000 0.00931 0.00927 1.89911 A14 1.88695 -0.00008 0.00000 -0.01366 -0.01361 1.87333 A15 1.95212 0.00010 0.00000 0.00361 0.00365 1.95576 A16 1.93100 0.00005 0.00000 0.01442 0.01445 1.94545 A17 1.86258 -0.00008 0.00000 -0.01581 -0.01579 1.84679 A18 1.93629 0.00004 0.00000 0.00978 0.00982 1.94611 A19 1.92146 0.00003 0.00000 0.00026 0.00034 1.92180 A20 1.96254 -0.00002 0.00000 -0.01271 -0.01286 1.94968 A21 1.84548 -0.00002 0.00000 0.00314 0.00316 1.84864 A22 2.13094 -0.00004 0.00000 -0.00022 -0.00034 2.13060 A23 2.06808 -0.00003 0.00000 0.00651 0.00657 2.07466 A24 2.08415 0.00006 0.00000 -0.00631 -0.00625 2.07791 A25 2.01432 0.00016 0.00000 0.02139 0.02149 2.03581 A26 2.03187 -0.00098 0.00000 -0.12657 -0.12657 1.90530 A27 1.86714 -0.00006 0.00000 0.01151 0.01151 1.87864 A28 1.88538 -0.00010 0.00000 -0.01370 -0.01370 1.87168 A29 2.06968 0.00030 0.00000 0.00443 0.00101 2.07069 A30 2.11402 0.00013 0.00000 0.00185 -0.00162 2.11241 A31 2.09947 -0.00043 0.00000 -0.00693 -0.01037 2.08910 A32 2.13458 -0.00017 0.00000 -0.02098 -0.02098 2.11360 A33 1.94613 -0.00017 0.00000 -0.01127 -0.01128 1.93485 A34 1.83720 -0.00003 0.00000 0.00204 0.00203 1.83924 A35 1.93335 0.00000 0.00000 -0.00472 -0.00473 1.92862 A36 1.91087 0.00005 0.00000 0.00331 0.00331 1.91418 A37 1.91268 0.00018 0.00000 0.01087 0.01086 1.92354 A38 1.92242 -0.00003 0.00000 -0.00059 -0.00060 1.92183 A39 1.89489 -0.00012 0.00000 -0.00914 -0.00926 1.88563 A40 1.92183 -0.00002 0.00000 0.04009 0.04031 1.96214 A41 1.96267 0.00018 0.00000 0.01699 0.01727 1.97994 A42 1.92980 -0.00001 0.00000 -0.02785 -0.02771 1.90210 A43 1.88595 0.00004 0.00000 0.02118 0.02073 1.90668 A44 1.86863 -0.00007 0.00000 -0.04258 -0.04296 1.82567 A45 1.89984 0.00003 0.00000 -0.00317 -0.00297 1.89687 A46 1.97170 0.00002 0.00000 0.00016 -0.00033 1.97137 A47 1.98666 -0.00046 0.00000 -0.03290 -0.03333 1.95333 A48 1.88952 0.00013 0.00000 0.01365 0.01361 1.90312 A49 1.79875 0.00040 0.00000 0.04949 0.04974 1.84850 A50 1.90723 -0.00006 0.00000 -0.02039 -0.02104 1.88619 A51 1.93846 -0.00007 0.00000 0.00730 0.00725 1.94571 A52 1.88181 0.00004 0.00000 0.00498 0.00464 1.88645 A53 1.95311 -0.00001 0.00000 -0.00881 -0.00870 1.94441 A54 1.86019 0.00003 0.00000 0.01709 0.01708 1.87727 A55 1.88988 0.00009 0.00000 -0.00327 -0.00334 1.88654 A56 1.93855 -0.00008 0.00000 -0.01610 -0.01607 1.92248 A57 1.96343 -0.00008 0.00000 -0.00157 -0.00169 1.96174 A58 1.83854 0.00001 0.00000 0.00364 0.00366 1.84220 A59 1.90942 -0.00025 0.00000 -0.01211 -0.01209 1.89733 A60 1.89019 -0.00002 0.00000 0.00429 0.00421 1.89440 A61 1.94833 0.00025 0.00000 0.01198 0.01213 1.96045 A62 1.91015 0.00008 0.00000 -0.00677 -0.00683 1.90331 A63 1.88637 0.00005 0.00000 -0.00125 -0.00111 1.88526 A64 1.90326 0.00002 0.00000 0.03245 0.03267 1.93593 A65 1.90982 -0.00015 0.00000 -0.03160 -0.03158 1.87823 A66 1.91327 0.00005 0.00000 -0.01325 -0.01354 1.89973 A67 1.91900 0.00001 0.00000 0.01689 0.01690 1.93590 A68 1.93147 0.00001 0.00000 -0.00311 -0.00295 1.92853 A69 2.06169 0.00015 0.00000 0.00911 0.00930 2.07100 A70 2.07612 -0.00138 0.00000 -0.05135 -0.05135 2.02477 A71 1.85808 0.00099 0.00000 0.06588 0.06588 1.92396 A72 1.85608 0.00009 0.00000 -0.01588 -0.01588 1.84020 A73 2.03189 -0.00016 0.00000 -0.05414 -0.05416 1.97773 A74 2.11102 -0.00014 0.00000 0.03004 0.03003 2.14105 A75 2.13940 0.00031 0.00000 0.02373 0.02372 2.16312 A76 1.95472 -0.00017 0.00000 -0.02054 -0.02054 1.93418 A77 1.88898 0.00006 0.00000 0.00342 0.00348 1.89246 A78 1.89002 -0.00003 0.00000 0.00714 0.00730 1.89732 A79 1.96752 -0.00025 0.00000 -0.03131 -0.03132 1.93620 A80 1.92827 -0.00013 0.00000 -0.00389 -0.00406 1.92421 A81 1.85939 0.00017 0.00000 0.02212 0.02219 1.88157 A82 1.92945 0.00018 0.00000 0.00255 0.00237 1.93181 A83 1.94283 -0.00018 0.00000 -0.02880 -0.02889 1.91394 A84 1.97066 0.00010 0.00000 0.03070 0.03098 2.00164 A85 1.84916 0.00010 0.00000 0.04480 0.04545 1.89461 A86 1.83181 -0.00005 0.00000 0.01169 0.01183 1.84364 A87 1.92679 -0.00002 0.00000 -0.00042 -0.00039 1.92640 A88 1.94451 0.00004 0.00000 -0.06088 -0.06160 1.88291 A89 1.96811 -0.00003 0.00000 -0.00639 -0.00665 1.96145 A90 1.87933 -0.00006 0.00000 -0.01062 -0.01040 1.86893 A91 1.94658 0.00004 0.00000 0.01340 0.01318 1.95976 A92 1.87719 0.00006 0.00000 0.01518 0.01508 1.89227 A93 1.85443 0.00002 0.00000 -0.02031 -0.01993 1.83449 A94 1.93783 -0.00003 0.00000 0.00945 0.00947 1.94730 A95 1.97715 0.00004 0.00000 -0.01567 -0.01571 1.96144 A96 1.84714 -0.00001 0.00000 0.00466 0.00436 1.85150 A97 1.92735 0.00036 0.00000 0.01597 0.01589 1.94324 A98 1.90430 -0.00001 0.00000 -0.01058 -0.01040 1.89390 A99 1.93097 -0.00051 0.00000 -0.00921 -0.00925 1.92172 A100 1.87201 0.00016 0.00000 0.01690 0.01673 1.88874 A101 1.86924 0.00014 0.00000 0.01378 0.01382 1.88306 A102 1.91746 -0.00038 0.00000 -0.01187 -0.01195 1.90551 A103 1.92404 0.00009 0.00000 0.00839 0.00819 1.93222 A104 1.90167 0.00028 0.00000 0.00980 0.00968 1.91135 A105 1.91537 0.00001 0.00000 -0.00147 -0.00140 1.91397 A106 1.93478 -0.00014 0.00000 -0.01751 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1.28497 D234 -2.93470 -0.00006 0.00000 -0.00314 -0.00313 -2.93783 D235 -0.83679 0.00004 0.00000 0.01365 0.01352 -0.82327 D236 1.12582 0.00014 0.00000 0.00872 0.00864 1.13446 D237 -1.09842 -0.00002 0.00000 0.01630 0.01638 -1.08204 D238 3.14092 0.00007 0.00000 0.02530 0.02530 -3.11696 D239 3.10269 0.00010 0.00000 -0.00146 -0.00173 3.10096 D240 -0.00346 -0.00019 0.00000 -0.01586 -0.01558 -0.01905 D241 3.12408 0.00003 0.00000 0.00469 0.00468 3.12877 D242 -1.07032 0.00001 0.00000 0.00251 0.00253 -1.06779 D243 1.03525 0.00000 0.00000 0.00220 0.00219 1.03744 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 1.341923 0.001800 NO RMS Displacement 0.329275 0.001200 NO Predicted change in Energy=-6.306776D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:07:32 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.771552 -0.317085 0.217453 2 6 0 5.605234 0.704389 0.380159 3 6 0 6.226924 1.983470 -0.186322 4 6 0 7.659161 2.155141 0.377313 5 6 0 8.392238 0.856048 0.410436 6 1 0 5.610175 2.843852 0.137922 7 1 0 8.169841 2.863833 -0.305887 8 1 0 9.467534 0.859293 0.590555 9 1 0 5.537994 0.780511 1.483115 10 8 0 6.411800 -0.445196 0.044472 11 8 0 4.309653 0.478534 -0.180670 12 8 0 6.334822 1.907617 -1.598599 13 1 0 5.433753 1.891660 -1.962342 14 8 0 7.645414 2.790011 1.664683 15 1 0 7.586291 2.087972 2.330622 16 6 0 8.548154 -1.627017 0.176625 17 8 0 8.134407 -2.607982 -0.682012 18 8 0 9.412214 -1.870660 0.999853 19 6 0 7.343961 -2.293332 -1.848690 20 1 0 7.560865 -1.279803 -2.205341 21 1 0 7.645370 -3.027914 -2.612727 22 1 0 6.271742 -2.396720 -1.626848 23 6 0 2.370387 0.027632 1.152952 24 6 0 1.114625 -0.479616 -0.848818 25 6 0 1.736826 -1.881774 -0.633699 26 6 0 3.256044 -1.792264 -0.373048 27 6 0 3.641087 -0.559291 0.571744 28 1 0 1.894182 -0.742853 1.778955 29 1 0 1.591011 -2.468621 -1.561489 30 1 0 3.523406 -2.730846 0.147184 31 1 0 4.324565 -0.884531 1.370168 32 1 0 1.453101 -0.088848 -1.821460 33 8 0 1.462905 0.433865 0.157830 34 8 0 -0.297607 -0.534036 -0.922761 35 8 0 1.127891 -2.563303 0.488031 36 1 0 0.294671 -2.987520 0.212800 37 8 0 3.921406 -1.746760 -1.604996 38 1 0 4.415796 -0.902402 -1.602925 39 6 0 2.607707 1.276905 1.988889 40 8 0 1.625302 2.214683 1.850000 41 8 0 3.550627 1.390438 2.743830 42 6 0 -2.135679 0.489101 0.219956 43 6 0 -3.775344 -1.076749 -0.369282 44 6 0 -3.093282 -1.912190 0.729623 45 6 0 -1.566327 -1.926810 0.588959 46 6 0 -0.989415 -0.526559 0.323143 47 1 0 -2.652261 0.538831 1.206309 48 1 0 -3.463668 -2.949166 0.626328 49 1 0 -1.173856 -2.290006 1.554279 50 1 0 -0.314906 -0.240273 1.139719 51 1 0 -3.914157 -1.693894 -1.271907 52 8 0 -3.042474 0.054153 -0.790611 53 8 0 -5.024263 -0.628107 0.116892 54 8 0 -3.341628 -1.393872 2.036347 55 1 0 -4.298360 -1.238940 2.113548 56 8 0 -1.146096 -2.834880 -0.435259 57 1 0 -0.946610 -2.273481 -1.204129 58 6 0 -1.597908 1.894112 -0.100759 59 8 0 -2.394228 2.522160 -0.988114 60 8 0 -0.754499 2.456383 0.566514 61 6 0 -2.098147 3.905208 -1.231343 62 1 0 -2.840680 4.233283 -1.971590 63 1 0 -2.190626 4.492273 -0.304782 64 1 0 -1.075640 4.001701 -1.625199 65 6 0 -7.434744 -0.420291 -0.221293 66 6 0 -6.872927 1.741731 0.580580 67 6 0 -5.801520 2.015300 -0.491360 68 6 0 -5.813566 0.904155 -1.559042 69 6 0 -6.021666 -0.433625 -0.900625 70 1 0 -8.168090 -0.844295 -0.942751 71 1 0 -4.805266 2.055073 0.000206 72 1 0 -6.707215 1.075816 -2.198887 73 1 0 -5.954779 -1.244191 -1.638703 74 1 0 -6.413120 1.267081 1.471953 75 8 0 -7.878956 0.850259 0.070894 76 8 0 -7.481235 2.919783 0.975447 77 1 0 -7.540687 3.469977 0.170745 78 8 0 -6.094914 3.286330 -1.059853 79 1 0 -5.644568 3.335160 -1.923218 80 8 0 -4.687393 0.979111 -2.448447 81 1 0 -3.867091 0.812884 -1.945132 82 6 0 -7.389856 -1.336220 1.016358 83 8 0 -7.576480 -2.611154 0.606783 84 8 0 -7.200201 -1.040825 2.174285 85 1 0 0.977370 1.943792 1.157108 86 6 0 -7.508738 -3.601319 1.649769 87 1 0 -7.692781 -4.563399 1.152492 88 1 0 -6.510014 -3.585221 2.117745 89 1 0 -8.270483 -3.408790 2.419267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1404197 0.0225005 0.0209862 Leave Link 202 at Thu Mar 27 07:07:32 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 7807.6774500078 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:07:32 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 9.90D-04 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 710 715 726 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:07:34 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:07:34 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.011581 -0.007303 -0.019702 Rot= 0.999995 0.002225 0.001104 0.001881 Ang= 0.36 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.81512117101 Leave Link 401 at Thu Mar 27 07:07:40 2014, MaxMem= 1048576000 cpu: 44.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.55929846599 DIIS: error= 7.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.55929846599 IErMin= 1 ErrMin= 7.86D-03 ErrMax= 7.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-01 BMatP= 2.04D-01 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.314 Goal= None Shift= 0.000 GapD= 1.314 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.12D-04 MaxDP=6.89D-02 OVMax= 8.35D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.11D-04 CP: 9.96D-01 E= -2856.92564058390 Delta-E= -0.366342117912 Rises=F Damp=F DIIS: error= 3.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.92564058390 IErMin= 2 ErrMin= 3.25D-03 ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-03 BMatP= 2.04D-01 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 Coeff-Com: -0.194D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.188D-01 0.102D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.31D-04 MaxDP=2.47D-02 DE=-3.66D-01 OVMax= 2.42D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.27D-04 CP: 9.95D-01 1.04D+00 E= -2856.92021339196 Delta-E= 0.005427191938 Rises=F Damp=F DIIS: error= 6.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.92564058390 IErMin= 2 ErrMin= 3.25D-03 ErrMax= 6.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 7.52D-03 IDIUse=3 WtCom= 1.11D-01 WtEn= 8.89D-01 Coeff-Com: -0.473D-01 0.649D+00 0.399D+00 Coeff-En: 0.000D+00 0.635D+00 0.365D+00 Coeff: -0.523D-02 0.637D+00 0.368D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.96D-02 DE= 5.43D-03 OVMax= 2.02D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.26D-05 CP: 9.95D-01 1.07D+00 4.47D-01 E= -2856.93319882993 Delta-E= -0.012985437968 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93319882993 IErMin= 4 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-04 BMatP= 7.52D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: -0.234D-01 0.273D+00 0.202D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.231D-01 0.269D+00 0.200D+00 0.554D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=4.86D-03 DE=-1.30D-02 OVMax= 7.74D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.59D-05 CP: 9.95D-01 1.07D+00 4.66D-01 6.62D-01 E= -2856.93345024424 Delta-E= -0.000251414316 Rises=F Damp=F DIIS: error= 7.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93345024424 IErMin= 5 ErrMin= 7.61D-04 ErrMax= 7.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 4.47D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03 Coeff-Com: -0.654D-02 0.585D-01 0.594D-01 0.379D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.265D+00 0.735D+00 Coeff: -0.649D-02 0.580D-01 0.589D-01 0.378D+00 0.512D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.74D-03 DE=-2.51D-04 OVMax= 3.11D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 7.31D-06 CP: 9.95D-01 1.07D+00 4.70D-01 7.77D-01 6.35D-01 E= -2856.93355970966 Delta-E= -0.000109465420 Rises=F Damp=F DIIS: error= 8.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93355970966 IErMin= 6 ErrMin= 8.52D-05 ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 1.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.660D-02 0.133D-01 0.146D+00 0.262D+00 0.573D+00 Coeff: -0.141D-02 0.660D-02 0.133D-01 0.146D+00 0.262D+00 0.573D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=3.78D-04 DE=-1.09D-04 OVMax= 5.85D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.93368737833 Delta-E= -0.000127668663 Rises=F Damp=F DIIS: error= 8.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93368737833 IErMin= 1 ErrMin= 8.41D-05 ErrMax= 8.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-06 BMatP= 8.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=3.78D-04 DE=-1.28D-04 OVMax= 4.51D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.93369274599 Delta-E= -0.000005367667 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93369274599 IErMin= 2 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 8.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D+00 0.691D+00 Coeff: 0.309D+00 0.691D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=3.70D-04 DE=-5.37D-06 OVMax= 7.05D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 1.00D+00 9.94D-01 E= -2856.93369239919 Delta-E= 0.000000346805 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.93369274599 IErMin= 2 ErrMin= 3.93D-05 ErrMax= 5.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 2.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.816D-02 0.516D+00 0.476D+00 Coeff: 0.816D-02 0.516D+00 0.476D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.03D-04 DE= 3.47D-07 OVMax= 4.23D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.96D-07 CP: 1.00D+00 1.01D+00 4.84D-01 E= -2856.93369491376 Delta-E= -0.000002514567 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93369491376 IErMin= 4 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 2.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.310D+00 0.308D+00 0.386D+00 Coeff: -0.520D-02 0.310D+00 0.308D+00 0.386D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=4.76D-05 DE=-2.51D-06 OVMax= 6.00D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.01D+00 5.00D-01 4.58D-01 E= -2856.93369502678 Delta-E= -0.000000113025 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93369502678 IErMin= 5 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.156D+00 0.157D+00 0.220D+00 0.470D+00 Coeff: -0.323D-02 0.156D+00 0.157D+00 0.220D+00 0.470D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.42D-08 MaxDP=1.05D-05 DE=-1.13D-07 OVMax= 1.24D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.16D-08 CP: 1.00D+00 1.01D+00 5.00D-01 4.58D-01 7.50D-01 E= -2856.93369502938 Delta-E= -0.000000002599 Rises=F Damp=F DIIS: error= 9.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93369502938 IErMin= 6 ErrMin= 9.83D-07 ErrMax= 9.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 3.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-03 0.342D-01 0.347D-01 0.558D-01 0.254D+00 0.623D+00 Coeff: -0.908D-03 0.342D-01 0.347D-01 0.558D-01 0.254D+00 0.623D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=3.35D-06 DE=-2.60D-09 OVMax= 5.51D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.01D+00 5.00D-01 4.62D-01 8.07D-01 CP: 8.07D-01 E= -2856.93369502967 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93369502967 IErMin= 7 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03 0.351D-02 0.372D-02 0.974D-02 0.107D+00 0.397D+00 Coeff-Com: 0.479D+00 Coeff: -0.204D-03 0.351D-02 0.372D-02 0.974D-02 0.107D+00 0.397D+00 Coeff: 0.479D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.09D-06 DE=-2.86D-10 OVMax= 2.17D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.13D-09 CP: 1.00D+00 1.01D+00 5.00D-01 4.64D-01 8.16D-01 CP: 8.46D-01 6.14D-01 E= -2856.93369502974 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 8.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.93369502974 IErMin= 8 ErrMin= 8.99D-08 ErrMax= 8.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-12 BMatP= 7.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-04-0.402D-02-0.401D-02-0.438D-02 0.147D-01 0.109D+00 Coeff-Com: 0.271D+00 0.617D+00 Coeff: 0.437D-04-0.402D-02-0.401D-02-0.438D-02 0.147D-01 0.109D+00 Coeff: 0.271D+00 0.617D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=3.23D-07 DE=-7.46D-11 OVMax= 5.68D-07 SCF Done: E(RB3LYP) = -2856.93369503 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0087 KE= 2.832364490160D+03 PE=-2.230491419326D+04 EE= 8.807938558058D+03 Leave Link 502 at Thu Mar 27 07:11:14 2014, MaxMem= 1048576000 cpu: 1705.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:11:15 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:11:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:12:11 2014, MaxMem= 1048576000 cpu: 449.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.32315269D+00-1.03382597D+00-2.62768869D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002083941 -0.002609121 -0.005003928 2 6 0.004431250 0.005916193 -0.003203711 3 6 -0.005184813 0.001006420 0.001951792 4 6 -0.001087293 0.010071701 -0.000968687 5 6 0.005270620 -0.002690584 -0.000520092 6 1 0.004224428 -0.004075299 -0.001136057 7 1 -0.003596510 -0.005012385 0.005593235 8 1 -0.003992000 -0.000491642 -0.001092298 9 1 -0.001003009 -0.000884797 -0.007444877 10 8 -0.000386576 -0.000607342 -0.000209566 11 8 0.020593137 -0.006660685 0.010605964 12 8 -0.001072433 0.000301281 -0.002557971 13 1 0.001435296 -0.000200174 0.001226890 14 8 -0.000888389 -0.000592855 -0.004949477 15 1 -0.000224741 -0.000114587 0.001295348 16 6 -0.011260501 -0.015836310 0.015701314 17 8 0.006520412 0.014351705 0.005371032 18 8 -0.006959307 0.007110008 -0.016479500 19 6 -0.000766832 -0.003720920 -0.002407715 20 1 -0.001426207 -0.001706520 -0.000576203 21 1 -0.001658204 0.004500914 0.004311677 22 1 0.005770035 0.000467232 -0.001617839 23 6 0.002368107 -0.006377293 0.012884499 24 6 0.010063895 -0.010569596 -0.002026048 25 6 -0.011869948 -0.010552656 0.010583603 26 6 -0.000400438 -0.002321220 0.012928910 27 6 -0.004031043 -0.009957505 -0.006900021 28 1 0.002882733 0.000907869 0.002491939 29 1 0.001898728 0.004326037 0.004684487 30 1 -0.001588459 0.006327479 -0.000739064 31 1 -0.009138052 -0.001602353 -0.003522094 32 1 -0.003462891 -0.000041324 0.003028059 33 8 0.000244948 0.000945741 -0.020719730 34 8 -0.004627135 0.008976700 -0.005799185 35 8 0.034301782 0.015023898 0.002753007 36 1 0.001930141 -0.001648691 -0.010431909 37 8 0.007949630 0.010777372 -0.005754701 38 1 0.000119377 -0.002736958 -0.002306221 39 6 -0.015727638 0.017357169 0.004710896 40 8 0.024282821 -0.012435568 0.009552360 41 8 -0.006193925 0.001560357 -0.004466410 42 6 0.015513473 0.009553231 0.001151170 43 6 -0.015133410 -0.002982672 -0.004663971 44 6 -0.003352812 -0.003171457 0.004601035 45 6 -0.004857985 -0.011915869 0.008042487 46 6 -0.001002794 0.008178534 0.009127989 47 1 0.005874420 0.003104460 -0.010518620 48 1 0.001063629 0.004477306 0.001978561 49 1 -0.003252885 -0.001078997 -0.007521451 50 1 -0.006145834 0.000373635 -0.006131363 51 1 0.000152653 0.002613289 0.003314275 52 8 0.024460789 -0.008874607 0.014660176 53 8 0.004467760 -0.019855848 0.001661202 54 8 -0.000381872 -0.003377540 -0.004973873 55 1 -0.002450743 0.000770024 -0.000358015 56 8 -0.025893586 -0.007461936 0.002330226 57 1 0.001768792 0.002251598 -0.003911548 58 6 -0.031136687 0.007317450 0.011838913 59 8 0.010107543 -0.008287211 0.001315277 60 8 0.005835023 -0.005556840 -0.008852022 61 6 0.001513598 0.008317670 -0.002448026 62 1 0.004797327 -0.001611027 0.003742404 63 1 0.000547198 -0.003535717 -0.004125573 64 1 -0.004939760 0.001243235 0.001197002 65 6 0.004357940 -0.017932939 -0.006612196 66 6 0.002674511 0.005722448 0.018145057 67 6 0.010584723 -0.001232748 -0.000520905 68 6 0.002336213 0.014720062 -0.021679278 69 6 -0.004854384 -0.002462312 0.003387903 70 1 0.008352769 0.002008845 0.007799770 71 1 -0.008818630 -0.000891017 -0.004827760 72 1 0.008590955 0.000682777 0.004302023 73 1 -0.000842745 -0.000058080 0.002282179 74 1 -0.005665889 0.005511634 -0.007178577 75 8 -0.008119594 0.017102196 0.002400059 76 8 -0.001453170 -0.006488920 0.001493756 77 1 0.000461245 -0.000005258 0.001998446 78 8 0.003574620 0.000959884 -0.010030586 79 1 -0.001406558 -0.002139864 0.003052560 80 8 -0.022530600 0.003937534 -0.004415408 81 1 -0.004823432 0.005257077 0.000462963 82 6 -0.003522876 -0.010046972 -0.001981617 83 8 -0.000399149 -0.001782766 0.000777589 84 8 0.000654345 0.007359606 -0.003080759 85 1 0.002668075 0.003823431 0.004967241 86 6 0.002041767 -0.003834215 0.001162590 87 1 0.001235873 0.004662631 0.002914445 88 1 -0.005915210 -0.001297447 -0.001699873 89 1 0.003440431 -0.000547985 -0.003417583 ------------------------------------------------------------------- Cartesian Forces: Max 0.034301782 RMS 0.007798117 Leave Link 716 at Thu Mar 27 07:12:11 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.081178721 RMS 0.010404198 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 = .10404D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 26 25 ITU= 0 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97850. Iteration 1 RMS(Cart)= 0.26914919 RMS(Int)= 0.01016083 Iteration 2 RMS(Cart)= 0.06272925 RMS(Int)= 0.00043223 Iteration 3 RMS(Cart)= 0.00137149 RMS(Int)= 0.00001264 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001264 ITry= 1 IFail=0 DXMaxC= 1.31D+00 DCOld= 1.00D+10 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53444 0.00019 0.00139 0.00000 0.00139 2.53583 R2 2.60156 -0.00638 -0.01068 0.00000 -0.01068 2.59088 R3 2.87878 -0.00955 -0.03320 0.00000 -0.03320 2.84558 R4 2.89285 -0.00362 -0.00857 0.00000 -0.00857 2.88428 R5 2.09310 -0.00741 -0.01925 0.00000 -0.01925 2.07386 R6 2.72853 -0.00480 -0.01474 0.00000 -0.01474 2.71379 R7 2.70176 -0.01302 -0.05221 0.00000 -0.05221 2.64955 R8 2.92661 -0.00510 -0.01581 0.00000 -0.01581 2.91080 R9 2.09220 -0.00585 -0.01848 0.00000 -0.01848 2.07372 R10 2.68043 0.00135 0.00561 0.00000 0.00561 2.68604 R11 2.81952 0.00253 0.01547 0.00000 0.01547 2.83499 R12 2.09564 -0.00830 -0.02528 0.00000 -0.02528 2.07036 R13 2.71264 -0.00358 -0.01314 0.00000 -0.01314 2.69951 R14 2.06033 -0.00412 -0.01172 0.00000 -0.01172 2.04862 R15 2.73207 0.00506 -0.00766 0.00000 -0.00766 2.72440 R16 1.83653 -0.00179 -0.00328 0.00000 -0.00328 1.83325 R17 1.83199 0.00098 0.00186 0.00000 0.00186 1.83385 R18 2.58467 -0.01571 -0.03754 0.00000 -0.03754 2.54713 R19 2.30179 -0.01750 -0.01608 0.00000 -0.01608 2.28572 R20 2.72864 -0.00092 -0.00543 0.00000 -0.00543 2.72321 R21 2.07137 -0.00167 -0.00475 0.00000 -0.00475 2.06662 R22 2.08231 -0.00645 -0.01924 0.00000 -0.01924 2.06307 R23 2.07832 -0.00600 -0.01596 0.00000 -0.01596 2.06236 R24 2.86402 0.00300 0.01782 0.00000 0.01782 2.88183 R25 2.08067 -0.00047 -0.00417 0.00000 -0.00417 2.07650 R26 2.65829 0.02437 0.04405 0.00000 0.04406 2.70234 R27 2.87573 0.01736 0.02112 0.00000 0.02112 2.89686 R28 2.92722 0.01012 -0.02394 0.00000 -0.02394 2.90328 R29 2.08153 -0.00375 -0.01060 0.00000 -0.01060 2.07094 R30 2.65174 0.01427 0.01109 0.00000 0.01109 2.66283 R31 2.67437 0.04758 0.03447 0.00000 0.03447 2.70883 R32 2.91776 -0.00120 0.00800 0.00000 0.00800 2.92576 R33 2.09278 -0.00647 -0.01858 0.00000 -0.01858 2.07420 R34 2.73427 -0.02750 -0.04911 0.00000 -0.04911 2.68516 R35 3.02422 -0.02028 -0.05834 0.00000 -0.05834 2.96588 R36 2.08989 -0.00610 -0.01838 0.00000 -0.01838 2.07150 R37 2.64728 0.01118 0.02394 0.00000 0.02394 2.67122 R38 2.07905 -0.00776 -0.01801 0.00000 -0.01801 2.06103 R39 2.69306 0.01723 0.02206 0.00000 0.02206 2.71512 R40 1.84185 0.00201 0.00922 0.00000 0.00922 1.85107 R41 1.84900 -0.00231 -0.00754 0.00000 -0.00754 1.84146 R42 2.57990 -0.02678 -0.06266 0.00000 -0.06266 2.51724 R43 2.29267 -0.00745 -0.00231 0.00000 -0.00231 2.29036 R44 1.86432 -0.00629 -0.00583 0.00000 -0.00583 1.85849 R45 2.90067 0.00206 -0.00413 0.00000 -0.00412 2.89655 R46 2.10620 -0.01189 -0.03106 0.00000 -0.03106 2.07514 R47 2.69424 0.00480 0.00684 0.00000 0.00683 2.70107 R48 2.90681 -0.00713 -0.03241 0.00000 -0.03241 2.87440 R49 2.90966 0.00100 0.01185 0.00000 0.01185 2.92152 R50 2.08288 -0.00420 -0.01183 0.00000 -0.01183 2.07104 R51 2.66817 0.01299 0.02325 0.00000 0.02325 2.69142 R52 2.67077 0.00887 -0.02001 0.00000 -0.02001 2.65076 R53 2.89788 0.00264 0.01069 0.00000 0.01069 2.90857 R54 2.08998 -0.00474 -0.01284 0.00000 -0.01284 2.07714 R55 2.69765 -0.00533 -0.01788 0.00000 -0.01788 2.67977 R56 2.90563 0.03215 0.07087 0.00000 0.07087 2.97650 R57 2.08538 -0.00738 -0.01944 0.00000 -0.01944 2.06594 R58 2.70581 -0.00265 -0.01091 0.00000 -0.01091 2.69490 R59 2.07330 -0.00824 -0.01815 0.00000 -0.01815 2.05515 R60 2.71751 0.02730 0.00580 0.00000 0.00580 2.72332 R61 1.83732 0.00251 0.00476 0.00000 0.00476 1.84208 R62 1.83812 0.00475 0.01021 0.00000 0.01021 1.84832 R63 2.54655 -0.00869 -0.02454 0.00000 -0.02454 2.52202 R64 2.29331 -0.00339 0.00326 0.00000 0.00326 2.29656 R65 2.71203 0.00492 0.01894 0.00000 0.01894 2.73097 R66 2.07608 -0.00624 -0.01807 0.00000 -0.01807 2.05801 R67 2.08017 -0.00541 -0.01649 0.00000 -0.01649 2.06368 R68 2.07866 -0.00491 -0.01513 0.00000 -0.01513 2.06353 R69 2.96299 -0.00244 -0.01894 0.00000 -0.01894 2.94405 R70 2.10268 -0.01133 -0.03478 0.00000 -0.03478 2.06789 R71 2.60275 0.01816 0.06017 0.00000 0.06017 2.66292 R72 2.91087 -0.00108 -0.00897 0.00000 -0.00897 2.90190 R73 2.91031 0.01109 0.02763 0.00000 0.02763 2.93794 R74 2.09688 -0.01047 -0.03222 0.00000 -0.03222 2.06466 R75 2.71661 0.00013 0.02105 0.00000 0.02105 2.73765 R76 2.61423 -0.00410 -0.01543 0.00000 -0.01543 2.59879 R77 2.91210 0.00224 -0.00944 0.00000 -0.00944 2.90266 R78 2.10069 -0.01007 -0.02352 0.00000 -0.02352 2.07717 R79 2.68898 0.00129 0.00284 0.00000 0.00284 2.69182 R80 2.84495 0.03069 0.04717 0.00000 0.04718 2.89212 R81 2.10217 -0.00927 -0.03065 0.00000 -0.03065 2.07151 R82 2.71551 -0.01851 -0.04179 0.00000 -0.04179 2.67372 R83 2.07548 -0.00154 -0.00321 0.00000 -0.00321 2.07227 R84 1.84555 -0.00168 -0.00283 0.00000 -0.00283 1.84272 R85 1.84246 -0.00346 -0.00663 0.00000 -0.00663 1.83583 R86 1.84561 -0.00471 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-3.08837 D125 1.07512 -0.00202 -0.00135 0.00000 -0.00135 1.07376 D126 1.24934 0.00704 -0.00763 0.00000 -0.00763 1.24171 D127 -0.82291 0.00407 -0.00149 0.00000 -0.00148 -0.82440 D128 -2.90314 0.00813 0.02435 0.00000 0.02435 -2.87880 D129 2.44007 -0.00329 -0.08492 0.00000 -0.08493 2.35514 D130 -0.96057 0.00729 0.11413 0.00000 0.11413 -0.84644 D131 -1.77348 -0.00269 -0.08516 0.00000 -0.08516 -1.85865 D132 1.10907 0.00789 0.11389 0.00000 0.11389 1.22296 D133 0.33230 -0.00852 -0.09507 0.00000 -0.09507 0.23723 D134 -3.06834 0.00205 0.10398 0.00000 0.10399 -2.96435 D135 1.47514 -0.00251 -0.01343 0.00000 -0.01343 1.46171 D136 -0.60091 0.00103 -0.00565 0.00000 -0.00565 -0.60656 D137 -2.74407 0.00426 0.00710 0.00000 0.00710 -2.73697 D138 -0.59535 -0.00238 0.00157 0.00000 0.00156 -0.59378 D139 -2.67139 0.00116 0.00935 0.00000 0.00934 -2.66205 D140 1.46863 0.00439 0.02210 0.00000 0.02209 1.49072 D141 -2.70220 -0.01253 -0.02395 0.00000 -0.02394 -2.72614 D142 1.50494 -0.00899 -0.01617 0.00000 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0.00000 -0.10083 0.01898 D179 3.13870 0.00017 -0.00013 0.00000 -0.00013 3.13856 D180 -1.05925 -0.00006 0.00371 0.00000 0.00371 -1.05555 D181 1.05057 0.00016 0.00268 0.00000 0.00268 1.05325 D182 -2.58585 0.01887 0.03020 0.00000 0.03020 -2.55565 D183 1.62738 -0.00947 -0.01554 0.00000 -0.01555 1.61184 D184 -0.48795 -0.00094 -0.00446 0.00000 -0.00446 -0.49242 D185 1.65520 0.01856 0.03366 0.00000 0.03366 1.68886 D186 -0.41475 -0.00978 -0.01209 0.00000 -0.01209 -0.42683 D187 -2.53008 -0.00125 -0.00101 0.00000 -0.00101 -2.53109 D188 -0.54093 0.01628 0.02986 0.00000 0.02986 -0.51107 D189 -2.61088 -0.01205 -0.01589 0.00000 -0.01589 -2.62677 D190 1.55697 -0.00352 -0.00481 0.00000 -0.00481 1.55216 D191 -0.70393 0.00634 0.01039 0.00000 0.01039 -0.69354 D192 -2.76650 0.00454 0.01377 0.00000 0.01376 -2.75274 D193 1.45104 0.00571 0.02946 0.00000 0.02946 1.48050 D194 -1.44376 0.00217 -0.00376 0.00000 -0.00375 -1.44752 D195 1.67451 0.00174 -0.01625 0.00000 -0.01625 1.65826 D196 0.59861 0.00051 -0.00145 0.00000 -0.00145 0.59716 D197 -2.56631 0.00008 -0.01394 0.00000 -0.01394 -2.58025 D198 2.64142 -0.00138 -0.01521 0.00000 -0.01521 2.62621 D199 -0.52350 -0.00181 -0.02770 0.00000 -0.02771 -0.55120 D200 1.71972 -0.00116 -0.00890 0.00000 -0.00890 1.71082 D201 -0.38491 -0.00137 -0.00732 0.00000 -0.00732 -0.39223 D202 -2.44319 -0.00423 -0.02824 0.00000 -0.02824 -2.47143 D203 -0.36387 -0.00260 -0.00288 0.00000 -0.00288 -0.36675 D204 -2.46849 -0.00281 -0.00131 0.00000 -0.00131 -2.46980 D205 1.75640 -0.00567 -0.02222 0.00000 -0.02223 1.73418 D206 -2.46774 0.00049 0.00409 0.00000 0.00409 -2.46366 D207 1.71082 0.00028 0.00566 0.00000 0.00566 1.71648 D208 -0.34747 -0.00259 -0.01525 0.00000 -0.01526 -0.36272 D209 1.13854 -0.00120 -0.00750 0.00000 -0.00750 1.13104 D210 -0.96876 -0.00087 -0.00749 0.00000 -0.00749 -0.97625 D211 -3.02073 0.00355 0.00556 0.00000 0.00556 -3.01517 D212 0.63088 -0.00540 -0.04198 0.00000 -0.04198 0.58889 D213 2.74531 0.00062 -0.01869 0.00000 -0.01869 2.72662 D214 -1.49102 0.00333 -0.02503 0.00000 -0.02503 -1.51605 D215 -0.69625 0.00231 0.00222 0.00000 0.00222 -0.69403 D216 1.30716 0.00155 0.00583 0.00000 0.00583 1.31299 D217 -2.96173 -0.00848 -0.00663 0.00000 -0.00663 -2.96836 D218 1.39748 0.00354 0.00571 0.00000 0.00572 1.40320 D219 -2.88229 0.00278 0.00932 0.00000 0.00933 -2.87296 D220 -0.86800 -0.00726 -0.00313 0.00000 -0.00313 -0.87113 D221 -2.77044 -0.00054 -0.01188 0.00000 -0.01189 -2.78233 D222 -0.76703 -0.00130 -0.00827 0.00000 -0.00828 -0.77531 D223 1.24726 -0.01134 -0.02073 0.00000 -0.02073 1.22653 D224 -2.79763 -0.00115 -0.00876 0.00000 -0.00877 -2.80640 D225 -0.68882 0.00440 0.00144 0.00000 0.00144 -0.68738 D226 1.43242 -0.00217 -0.02532 0.00000 -0.02532 1.40710 D227 -0.95648 0.01535 0.01198 0.00000 0.01197 -0.94451 D228 1.10390 0.00141 0.00713 0.00000 0.00713 1.11104 D229 -3.06472 -0.00300 -0.00916 0.00000 -0.00916 -3.07388 D230 -2.97044 0.01274 0.01491 0.00000 0.01491 -2.95554 D231 -0.91006 -0.00121 0.01006 0.00000 0.01006 -0.90000 D232 1.20450 -0.00562 -0.00623 0.00000 -0.00623 1.19827 D233 1.28497 0.01655 0.00791 0.00000 0.00791 1.29288 D234 -2.93783 0.00261 0.00306 0.00000 0.00306 -2.93477 D235 -0.82327 -0.00181 -0.01323 0.00000 -0.01323 -0.83650 D236 1.13446 0.00087 -0.00845 0.00000 -0.00845 1.12601 D237 -1.08204 -0.00560 -0.01603 0.00000 -0.01603 -1.09807 D238 -3.11696 -0.00368 -0.02476 0.00000 -0.02476 3.14146 D239 3.10096 -0.00032 0.00170 0.00000 0.00170 3.10266 D240 -0.01905 0.00038 0.01525 0.00000 0.01524 -0.00380 D241 3.12877 -0.00025 -0.00458 0.00000 -0.00458 3.12418 D242 -1.06779 0.00005 -0.00248 0.00000 -0.00248 -1.07027 D243 1.03744 0.00010 -0.00214 0.00000 -0.00214 1.03530 Item Value Threshold Converged? Maximum Force 0.081179 0.000450 NO RMS Force 0.010404 0.000300 NO Maximum Displacement 1.313796 0.001800 NO RMS Displacement 0.322219 0.001200 NO Predicted change in Energy=-3.641236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:12:11 2014, MaxMem= 1048576000 cpu: 2.9 (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 7.832167 -0.085539 -0.007890 2 6 0 5.621419 0.707314 0.334853 3 6 0 5.979479 1.937737 -0.494264 4 6 0 7.425369 2.363261 -0.176534 5 6 0 8.319464 1.163096 -0.072403 6 1 0 5.308895 2.759548 -0.212911 7 1 0 7.752752 3.006060 -1.001118 8 1 0 9.394629 1.300440 -0.052719 9 1 0 5.684041 0.921386 1.409386 10 8 0 6.496285 -0.391117 0.034237 11 8 0 4.327134 0.296313 -0.014057 12 8 0 5.901042 1.642520 -1.882446 13 1 0 4.968297 1.466290 -2.082572 14 8 0 7.471775 3.180705 0.994061 15 1 0 7.581046 2.598275 1.762550 16 6 0 8.742132 -1.284390 0.039066 17 8 0 8.399854 -2.381904 -0.664563 18 8 0 9.756153 -1.274246 0.698360 19 6 0 7.462372 -2.333654 -1.757932 20 1 0 7.469416 -1.356474 -2.248904 21 1 0 7.801234 -3.096992 -2.461043 22 1 0 6.452783 -2.562525 -1.412396 23 6 0 2.474235 -0.105828 1.460303 24 6 0 1.183556 -0.673914 -0.525275 25 6 0 1.803816 -2.055308 -0.265665 26 6 0 3.332568 -1.946789 -0.046101 27 6 0 3.726722 -0.706038 0.830500 28 1 0 2.023273 -0.855711 2.124945 29 1 0 1.658946 -2.663586 -1.167760 30 1 0 3.612686 -2.855995 0.498433 31 1 0 4.433846 -0.994105 1.609289 32 1 0 1.515721 -0.315336 -1.506125 33 8 0 1.548639 0.283409 0.442109 34 8 0 -0.244010 -0.695923 -0.653171 35 8 0 1.233831 -2.686618 0.872574 36 1 0 0.396320 -3.097301 0.573540 37 8 0 3.986458 -1.928747 -1.299188 38 1 0 4.480880 -1.089935 -1.338106 39 6 0 2.778569 1.145470 2.291913 40 8 0 1.872007 2.120402 2.246673 41 8 0 3.771296 1.208320 2.984375 42 6 0 -2.104477 0.437193 0.329086 43 6 0 -3.827500 -1.044903 -0.442319 44 6 0 -3.309119 -1.927246 0.716502 45 6 0 -1.774076 -2.036979 0.740553 46 6 0 -1.048266 -0.654026 0.536686 47 1 0 -2.681745 0.537791 1.257796 48 1 0 -3.711965 -2.939527 0.570924 49 1 0 -1.518649 -2.432950 1.727039 50 1 0 -0.432247 -0.409697 1.398988 51 1 0 -3.905273 -1.617055 -1.373823 52 8 0 -2.955522 0.038913 -0.748003 53 8 0 -5.091615 -0.586070 -0.043432 54 8 0 -3.688858 -1.404839 1.978970 55 1 0 -4.640531 -1.197981 1.937348 56 8 0 -1.327224 -2.986048 -0.225520 57 1 0 -1.005740 -2.452143 -0.979345 58 6 0 -1.491952 1.801099 0.049401 59 8 0 -2.083544 2.444035 -0.959458 60 8 0 -0.599451 2.271178 0.727186 61 6 0 -1.584044 3.770310 -1.242301 62 1 0 -2.178432 4.124020 -2.083506 63 1 0 -1.714417 4.415992 -0.371284 64 1 0 -0.525299 3.723374 -1.505480 65 6 0 -7.466768 -0.330815 -0.404986 66 6 0 -6.973149 1.773801 0.673180 67 6 0 -5.906727 2.183880 -0.381163 68 6 0 -5.884355 1.199529 -1.560110 69 6 0 -6.054807 -0.235586 -1.056467 70 1 0 -8.169533 -0.666645 -1.173617 71 1 0 -4.919006 2.197444 0.100965 72 1 0 -6.769139 1.418686 -2.169027 73 1 0 -5.971149 -0.949851 -1.884328 74 1 0 -6.514130 1.223495 1.497906 75 8 0 -7.954540 0.911596 0.046909 76 8 0 -7.626447 2.862831 1.200862 77 1 0 -7.691341 3.522387 0.485567 78 8 0 -6.225981 3.488278 -0.856216 79 1 0 -5.759792 3.597651 -1.701483 80 8 0 -4.777479 1.424468 -2.412216 81 1 0 -3.960133 1.240007 -1.907470 82 6 0 -7.446575 -1.387385 0.709182 83 8 0 -7.614892 -2.616210 0.178554 84 8 0 -7.267745 -1.172510 1.886829 85 1 0 1.152778 1.924597 1.605120 86 6 0 -7.565558 -3.709039 1.115508 87 1 0 -7.735930 -4.608604 0.524288 88 1 0 -6.589198 -3.749197 1.606447 89 1 0 -8.341493 -3.592941 1.875645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387587 0.0221707 0.0206207 Leave Link 202 at Thu Mar 27 07:12:11 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 7752.9079720252 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:12:11 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= 1.07D-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= 700 704 706 712 719 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:12:14 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:12:14 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.000194 -0.000184 -0.000332 Rot= 1.000000 0.000060 0.000027 0.000037 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.011403 0.007072 0.019379 Rot= 0.999995 -0.002149 -0.001078 -0.001845 Ang= -0.35 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.15D-02 Max alpha theta= 9.361 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:12:18 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= -2856.97160546330 DIIS: error= 7.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97160546330 IErMin= 1 ErrMin= 7.63D-05 ErrMax= 7.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 18.924 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=9.07D-04 OVMax= 4.63D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -2856.97159242343 Delta-E= 0.000013039869 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97160546330 IErMin= 1 ErrMin= 7.63D-05 ErrMax= 7.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D+00 0.677D+00 Coeff: 0.323D+00 0.677D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=6.36D-04 DE= 1.30D-05 OVMax= 6.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97134989361 Delta-E= 0.000242529826 Rises=F Damp=F DIIS: error= 8.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97134989361 IErMin= 1 ErrMin= 8.93D-05 ErrMax= 8.93D-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= 0.208 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=6.36D-04 DE= 2.43D-04 OVMax= 1.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.97134313163 Delta-E= 0.000006761975 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97134989361 IErMin= 1 ErrMin= 8.93D-05 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 1.17D-05 IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01 Coeff-Com: 0.598D+00 0.402D+00 Coeff-En: 0.639D+00 0.361D+00 Coeff: 0.622D+00 0.378D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=1.02D-03 DE= 6.76D-06 OVMax= 1.17D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 1.00D+00 9.39D-01 E= -2856.97135896784 Delta-E= -0.000015836205 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97135896784 IErMin= 3 ErrMin= 5.56D-05 ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-01 0.196D+00 0.772D+00 Coeff: 0.319D-01 0.196D+00 0.772D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.41D-04 DE=-1.58D-05 OVMax= 3.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.56D-07 CP: 1.00D+00 9.60D-01 8.00D-01 E= -2856.97135971387 Delta-E= -0.000000746028 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97135971387 IErMin= 4 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-02 0.112D+00 0.516D+00 0.378D+00 Coeff: -0.666D-02 0.112D+00 0.516D+00 0.378D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=7.52D-05 DE=-7.46D-07 OVMax= 1.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 9.60D-01 8.19D-01 4.07D-01 E= -2856.97136001241 Delta-E= -0.000000298545 Rises=F Damp=F DIIS: error= 6.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97136001241 IErMin= 5 ErrMin= 6.48D-07 ErrMax= 6.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 4.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02 0.430D-01 0.198D+00 0.150D+00 0.612D+00 Coeff: -0.283D-02 0.430D-01 0.198D+00 0.150D+00 0.612D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=7.13D-06 DE=-2.99D-07 OVMax= 1.64D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.04D-08 CP: 1.00D+00 9.60D-01 8.19D-01 4.12D-01 8.78D-01 E= -2856.97136001292 Delta-E= -0.000000000511 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97136001292 IErMin= 6 ErrMin= 5.11D-07 ErrMax= 5.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 7.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-03 0.763D-02 0.355D-01 0.288D-01 0.404D+00 0.525D+00 Coeff: -0.645D-03 0.763D-02 0.355D-01 0.288D-01 0.404D+00 0.525D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=4.26D-06 DE=-5.11D-10 OVMax= 8.86D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 9.60D-01 8.19D-01 4.11D-01 9.27D-01 CP: 6.54D-01 E= -2856.97136001307 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97136001307 IErMin= 7 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 3.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-04-0.260D-03-0.956D-03 0.464D-03 0.160D+00 0.294D+00 Coeff-Com: 0.547D+00 Coeff: -0.749D-04-0.260D-03-0.956D-03 0.464D-03 0.160D+00 0.294D+00 Coeff: 0.547D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.75D-09 MaxDP=9.28D-07 DE=-1.46D-10 OVMax= 1.96D-06 SCF Done: E(RB3LYP) = -2856.97136001 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0086 KE= 2.832495938075D+03 PE=-2.219584055093D+04 EE= 8.753465280812D+03 Leave Link 502 at Thu Mar 27 07:14:56 2014, MaxMem= 1048576000 cpu: 1257.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:14:56 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:14:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:15:50 2014, MaxMem= 1048576000 cpu: 430.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.56454011D+00-9.89917364D-01-2.57400495D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456263 0.000187237 -0.000086739 2 6 -0.000413387 -0.000215810 -0.000681975 3 6 0.000121427 0.000278977 -0.000069415 4 6 -0.000108748 -0.000365567 -0.000255996 5 6 0.000189500 0.000204297 -0.000031118 6 1 0.000011879 -0.000025854 0.000276714 7 1 -0.000083039 -0.000044747 0.000050385 8 1 -0.000015100 -0.000057861 0.000011039 9 1 0.000032846 0.000033592 -0.000082847 10 8 0.000440756 -0.000002736 0.000312590 11 8 0.000362846 0.000000990 0.000335129 12 8 0.000025909 0.000070715 0.000024901 13 1 0.000014998 -0.000090340 0.000059606 14 8 0.000071001 0.000341743 0.000234597 15 1 -0.000058848 -0.000012700 -0.000039827 16 6 -0.000184722 -0.000455178 0.000181779 17 8 0.000573823 0.000170998 0.000035536 18 8 -0.000213916 -0.000179851 -0.000325196 19 6 -0.000197633 -0.000010899 0.000180537 20 1 0.000138306 0.000135941 -0.000056887 21 1 -0.000014359 -0.000030849 0.000034184 22 1 -0.000056536 -0.000122890 0.000041592 23 6 0.000226098 0.000127214 0.000076857 24 6 0.000169858 0.000473727 -0.000533730 25 6 0.000310110 -0.000211033 0.000560171 26 6 0.000137478 -0.000209592 0.000444954 27 6 -0.000535886 0.000040389 -0.000194732 28 1 0.000199904 0.000066546 0.000049716 29 1 0.000015962 0.000000753 0.000002631 30 1 0.000090904 -0.000002680 0.000085131 31 1 -0.000118451 -0.000101836 0.000193384 32 1 -0.000003042 0.000029106 0.000066876 33 8 -0.000259590 -0.000696499 -0.000219079 34 8 -0.000477201 -0.000206021 0.000600610 35 8 -0.000147786 0.000236477 -0.000583625 36 1 0.000085912 -0.000273202 0.000270469 37 8 -0.000262861 0.000351647 -0.000769894 38 1 0.000200053 -0.000037420 -0.000026149 39 6 -0.000185205 0.000144295 0.000725424 40 8 0.000179563 0.000263905 -0.000120422 41 8 -0.000078573 -0.000057810 -0.000350397 42 6 -0.000042575 -0.000280846 0.000080040 43 6 -0.000019386 0.000317846 0.000399564 44 6 0.000148294 0.000163598 -0.000026296 45 6 0.000007890 -0.000136261 0.000523878 46 6 0.000175287 -0.000000787 -0.000455920 47 1 -0.000042054 0.000024907 -0.000302537 48 1 -0.000077403 -0.000002707 -0.000053036 49 1 0.000087833 0.000054245 -0.000033246 50 1 -0.000062654 0.000099747 0.000123162 51 1 -0.000017815 -0.000099102 0.000023005 52 8 -0.000027810 0.000094897 0.000270839 53 8 0.000060039 -0.000515952 -0.000807011 54 8 -0.000068544 0.000136854 -0.000162619 55 1 -0.000149745 -0.000170331 0.000081926 56 8 0.000400297 0.000445392 -0.000570430 57 1 -0.000305939 -0.000227560 0.000132510 58 6 0.000793878 0.000173061 0.000263141 59 8 -0.000107609 0.000159737 -0.000175665 60 8 -0.000278496 -0.000056588 -0.000315701 61 6 -0.000043337 -0.000113729 0.000065773 62 1 0.000010674 0.000044404 -0.000061107 63 1 -0.000002800 -0.000003228 0.000032582 64 1 0.000056207 0.000038638 -0.000049045 65 6 0.000027664 -0.000547394 0.000183424 66 6 0.000149706 0.000025169 -0.000042571 67 6 0.000248205 0.000136956 -0.000061285 68 6 -0.000037932 -0.000013092 -0.000000509 69 6 -0.000047050 -0.000264909 0.000632105 70 1 -0.000014875 0.000259595 -0.000000282 71 1 -0.000127580 -0.000017698 -0.000079775 72 1 0.000019593 -0.000108741 0.000048252 73 1 0.000140819 -0.000023698 -0.000072805 74 1 -0.000029426 0.000043834 -0.000140606 75 8 -0.000347896 0.000584845 0.000364509 76 8 -0.000006114 0.000130621 -0.000122836 77 1 -0.000108978 -0.000070874 0.000089829 78 8 -0.000206378 0.000052242 0.000022583 79 1 0.000194868 -0.000057951 -0.000016988 80 8 0.000017680 0.000304433 -0.000255659 81 1 -0.000196425 -0.000097941 0.000175321 82 6 0.000502645 -0.000965048 -0.001111340 83 8 -0.000103957 0.000764076 0.000505417 84 8 -0.000317728 0.000168828 0.000342160 85 1 0.000007597 -0.000047264 0.000053046 86 6 0.000063392 -0.000170786 0.000080744 87 1 0.000003817 -0.000029925 -0.000003454 88 1 -0.000015220 0.000038098 -0.000028788 89 1 -0.000038647 0.000013217 0.000028919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111340 RMS 0.000259822 Leave Link 716 at Thu Mar 27 07:15:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001114545 RMS 0.000167545 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 = .16754D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 24 26 25 27 ITU= 0 0 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00370 0.00003 0.00241 0.00304 0.00355 Eigenvalues --- 0.00452 0.00562 0.00632 0.00648 0.00705 Eigenvalues --- 0.00866 0.00913 0.00960 0.01003 0.01098 Eigenvalues --- 0.01181 0.01274 0.01298 0.01302 0.01380 Eigenvalues --- 0.01392 0.01432 0.01436 0.01493 0.01498 Eigenvalues --- 0.01527 0.01551 0.01581 0.01683 0.01724 Eigenvalues --- 0.01774 0.01865 0.01910 0.02042 0.02152 Eigenvalues --- 0.02217 0.02244 0.02457 0.02527 0.02625 Eigenvalues --- 0.02907 0.03089 0.03170 0.03322 0.03503 Eigenvalues --- 0.03682 0.03864 0.04187 0.04288 0.04398 Eigenvalues --- 0.04442 0.04469 0.04515 0.04597 0.04623 Eigenvalues --- 0.04720 0.04808 0.04856 0.04950 0.05010 Eigenvalues --- 0.05063 0.05093 0.05172 0.05263 0.05319 Eigenvalues --- 0.05337 0.05446 0.05606 0.05707 0.05754 Eigenvalues --- 0.05935 0.05981 0.06142 0.06265 0.06395 Eigenvalues --- 0.06497 0.06528 0.06580 0.06724 0.06800 Eigenvalues --- 0.06863 0.06868 0.07056 0.07108 0.07218 Eigenvalues --- 0.07262 0.07400 0.07642 0.07666 0.07885 Eigenvalues --- 0.08064 0.08421 0.08913 0.09380 0.09444 Eigenvalues --- 0.09500 0.09692 0.10132 0.10235 0.10276 Eigenvalues --- 0.10396 0.10672 0.10722 0.10730 0.11392 Eigenvalues --- 0.11669 0.12154 0.12715 0.13514 0.13695 Eigenvalues --- 0.13901 0.15038 0.15517 0.15601 0.15804 Eigenvalues --- 0.15853 0.15964 0.15992 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16013 0.16023 0.16043 0.16073 0.16105 Eigenvalues --- 0.16222 0.16406 0.16473 0.16688 0.17244 Eigenvalues --- 0.17326 0.17652 0.17932 0.18359 0.18679 Eigenvalues --- 0.19105 0.19356 0.19418 0.19764 0.19888 Eigenvalues --- 0.20132 0.20341 0.20556 0.21193 0.21606 Eigenvalues --- 0.22027 0.23256 0.23697 0.23732 0.24399 Eigenvalues --- 0.24660 0.24974 0.24994 0.25003 0.25074 Eigenvalues --- 0.25167 0.25371 0.25550 0.25904 0.26008 Eigenvalues --- 0.26264 0.26550 0.26716 0.26968 0.27168 Eigenvalues --- 0.27516 0.27536 0.27631 0.27700 0.27954 Eigenvalues --- 0.28067 0.28295 0.28649 0.29181 0.30253 Eigenvalues --- 0.30325 0.30448 0.30513 0.30573 0.30617 Eigenvalues --- 0.30630 0.30678 0.30732 0.30820 0.30872 Eigenvalues --- 0.30929 0.30976 0.31070 0.31091 0.31146 Eigenvalues --- 0.31181 0.31279 0.31433 0.31488 0.31633 Eigenvalues --- 0.31705 0.31769 0.31858 0.31924 0.31932 Eigenvalues --- 0.31953 0.31974 0.32243 0.32535 0.32831 Eigenvalues --- 0.33437 0.34168 0.36974 0.37388 0.38154 Eigenvalues --- 0.38657 0.38800 0.39856 0.40527 0.40674 Eigenvalues --- 0.40817 0.40866 0.41081 0.41403 0.41694 Eigenvalues --- 0.41805 0.42619 0.43008 0.43092 0.43111 Eigenvalues --- 0.43235 0.43334 0.43506 0.43851 0.44439 Eigenvalues --- 0.44893 0.45912 0.47232 0.50422 0.51634 Eigenvalues --- 0.52512 0.52634 0.53048 0.53122 0.53395 Eigenvalues --- 0.53497 0.53716 0.53966 0.54100 0.54133 Eigenvalues --- 0.54237 0.54339 0.54607 0.62831 0.64869 Eigenvalues --- 0.66180 0.79020 0.88693 0.89784 0.90540 Eigenvalues --- 0.93992 Eigenvalue 1 is -3.70D-03 should be greater than 0.000000 Eigenvector: D168 D68 D106 D9 D70 1 -0.16396 0.15667 -0.15519 0.14742 0.14644 D72 D115 D100 D170 D103 1 0.14344 0.14259 -0.14259 -0.14240 -0.14134 RFO step: Lambda=-3.90126535D-03 EMin=-3.70338091D-03 I= 1 Eig= -3.70D-03 Dot1= 5.21D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.21D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.93D-05. Quartic linear search produced a step of -0.00470. Iteration 1 RMS(Cart)= 0.21473002 RMS(Int)= 0.00618939 Iteration 2 RMS(Cart)= 0.01921078 RMS(Int)= 0.00024459 Iteration 3 RMS(Cart)= 0.00015895 RMS(Int)= 0.00024094 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00024094 ITry= 1 IFail=0 DXMaxC= 9.77D-01 DCOld= 1.00D+10 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53583 0.00025 0.00000 -0.00035 -0.00035 2.53548 R2 2.59088 -0.00036 0.00000 -0.00341 -0.00341 2.58746 R3 2.84558 0.00041 0.00000 0.00716 0.00716 2.85274 R4 2.88428 -0.00008 0.00000 0.00090 0.00090 2.88519 R5 2.07386 -0.00007 0.00000 0.00031 0.00031 2.07416 R6 2.71379 0.00001 0.00000 -0.00028 -0.00029 2.71350 R7 2.64955 -0.00025 -0.00001 0.01020 0.01020 2.65975 R8 2.91080 -0.00011 0.00000 0.00299 0.00299 2.91380 R9 2.07372 0.00005 0.00000 0.00112 0.00111 2.07484 R10 2.68604 -0.00009 0.00000 -0.00038 -0.00038 2.68567 R11 2.83499 0.00015 0.00000 -0.00364 -0.00364 2.83136 R12 2.07036 -0.00009 0.00000 0.00123 0.00123 2.07159 R13 2.69951 0.00036 0.00000 0.00623 0.00623 2.70574 R14 2.04862 -0.00002 0.00000 0.00083 0.00083 2.04944 R15 2.72440 -0.00016 0.00000 0.00474 0.00474 2.72914 R16 1.83325 -0.00001 0.00000 0.00086 0.00085 1.83410 R17 1.83385 -0.00002 0.00000 0.00011 0.00011 1.83397 R18 2.54713 -0.00036 0.00000 0.00534 0.00533 2.55246 R19 2.28572 -0.00036 0.00000 0.00002 0.00001 2.28573 R20 2.72321 -0.00006 0.00000 0.00241 0.00241 2.72562 R21 2.06662 0.00015 0.00000 -0.00067 -0.00068 2.06595 R22 2.06307 -0.00001 0.00000 0.00092 0.00091 2.06399 R23 2.06236 0.00009 0.00000 0.00070 0.00070 2.06306 R24 2.88183 -0.00004 0.00000 -0.00064 -0.00052 2.88131 R25 2.07650 -0.00010 0.00000 -0.00104 -0.00104 2.07546 R26 2.70234 0.00039 0.00000 -0.00503 -0.00494 2.69740 R27 2.89686 0.00039 0.00000 0.00039 0.00039 2.89725 R28 2.90328 0.00026 0.00000 0.00661 0.00666 2.90994 R29 2.07094 -0.00005 0.00000 -0.00167 -0.00168 2.06926 R30 2.66283 -0.00009 0.00000 -0.00191 -0.00175 2.66108 R31 2.70883 0.00020 0.00000 -0.00572 -0.00571 2.70312 R32 2.92576 -0.00020 0.00000 -0.00817 -0.00839 2.91737 R33 2.07420 0.00000 0.00000 0.00104 0.00104 2.07524 R34 2.68516 -0.00022 -0.00001 0.01187 0.01187 2.69702 R35 2.96588 -0.00005 -0.00001 0.01272 0.01254 2.97842 R36 2.07150 0.00007 0.00000 0.00054 0.00054 2.07204 R37 2.67122 0.00068 0.00000 -0.00289 -0.00288 2.66834 R38 2.06103 0.00009 0.00000 0.00003 0.00002 2.06106 R39 2.71512 -0.00057 0.00000 -0.00727 -0.00727 2.70786 R40 1.85107 -0.00004 0.00000 -0.00113 -0.00113 1.84994 R41 1.84146 0.00007 0.00000 0.00247 0.00247 1.84394 R42 2.51724 0.00003 -0.00001 0.01114 0.01113 2.52837 R43 2.29036 -0.00027 0.00000 -0.00262 -0.00262 2.28774 R44 1.85849 -0.00003 0.00000 0.00195 0.00195 1.86044 R45 2.89655 -0.00004 0.00000 0.00826 0.00821 2.90476 R46 2.07514 -0.00023 0.00000 0.00177 0.00177 2.07691 R47 2.70107 0.00006 0.00000 -0.00156 -0.00153 2.69954 R48 2.87440 0.00044 0.00000 0.00890 0.00890 2.88330 R49 2.92152 -0.00012 0.00000 -0.00417 -0.00405 2.91747 R50 2.07104 0.00004 0.00000 -0.00013 -0.00013 2.07091 R51 2.69142 0.00033 0.00000 -0.00460 -0.00441 2.68701 R52 2.65076 -0.00005 0.00000 0.00705 0.00705 2.65781 R53 2.90857 0.00004 0.00000 -0.00469 -0.00478 2.90378 R54 2.07714 0.00004 0.00000 -0.00021 -0.00021 2.07693 R55 2.67977 -0.00003 0.00000 0.00474 0.00474 2.68451 R56 2.97650 -0.00033 0.00001 -0.02013 -0.02030 2.95619 R57 2.06594 -0.00003 0.00000 -0.00069 -0.00069 2.06525 R58 2.69490 0.00019 0.00000 0.00444 0.00443 2.69934 R59 2.05515 0.00008 0.00000 0.00104 0.00104 2.05619 R60 2.72332 -0.00016 0.00000 0.00163 0.00163 2.72495 R61 1.84208 0.00011 0.00000 -0.00069 -0.00069 1.84139 R62 1.84832 -0.00032 0.00000 -0.00191 -0.00191 1.84641 R63 2.52202 0.00023 0.00000 0.00383 0.00383 2.52584 R64 2.29656 -0.00040 0.00000 -0.00344 -0.00344 2.29313 R65 2.73097 -0.00002 0.00000 -0.00353 -0.00353 2.72744 R66 2.05801 0.00005 0.00000 0.00051 0.00051 2.05852 R67 2.06368 0.00003 0.00000 0.00099 0.00099 2.06466 R68 2.06353 0.00006 0.00000 0.00091 0.00091 2.06444 R69 2.94405 0.00021 0.00000 0.00702 0.00701 2.95106 R70 2.06789 -0.00007 0.00000 0.00337 0.00337 2.07126 R71 2.66292 0.00069 0.00001 -0.01507 -0.01506 2.64785 R72 2.90190 -0.00003 0.00000 0.00228 0.00228 2.90418 R73 2.93794 -0.00001 0.00000 -0.00042 -0.00041 2.93753 R74 2.06466 -0.00014 0.00000 0.00285 0.00285 2.06750 R75 2.73765 -0.00003 0.00000 -0.00608 -0.00608 2.73157 R76 2.59879 0.00009 0.00000 0.00169 0.00169 2.60048 R77 2.90266 0.00002 0.00000 0.00214 0.00215 2.90481 R78 2.07717 -0.00015 0.00000 0.00061 0.00061 2.07778 R79 2.69182 0.00000 0.00000 -0.00002 -0.00002 2.69180 R80 2.89212 0.00034 0.00000 -0.00927 -0.00927 2.88286 R81 2.07151 -0.00006 0.00000 0.00332 0.00332 2.07483 R82 2.67372 -0.00006 0.00000 0.01019 0.01019 2.68391 R83 2.07227 0.00008 0.00000 -0.00202 -0.00202 2.07025 R84 1.84272 -0.00011 0.00000 0.00011 0.00011 1.84283 R85 1.83583 0.00010 0.00000 0.00242 0.00242 1.83825 R86 1.84851 -0.00005 0.00000 -0.00027 -0.00027 1.84824 R87 2.54932 -0.00075 0.00000 -0.00067 -0.00067 2.54865 R88 2.28727 0.00031 0.00000 -0.00203 -0.00203 2.28524 R89 2.72186 0.00015 0.00000 0.00066 0.00066 2.72251 R90 2.05953 0.00003 0.00000 0.00029 0.00029 2.05982 R91 2.06656 -0.00003 0.00000 0.00128 0.00127 2.06784 R92 2.06436 0.00004 0.00000 0.00029 0.00029 2.06465 A1 2.16844 0.00000 0.00000 0.00184 0.00180 2.17024 A2 2.12100 0.00013 0.00000 0.00189 0.00189 2.12289 A3 1.99369 -0.00013 0.00000 -0.00381 -0.00381 1.98988 A4 1.94040 -0.00016 0.00000 -0.00874 -0.00873 1.93167 A5 1.93904 0.00013 0.00000 0.00223 0.00219 1.94124 A6 1.89409 0.00024 0.00000 0.01291 0.01292 1.90701 A7 1.89590 -0.00008 0.00000 0.00025 0.00025 1.89615 A8 1.93212 -0.00001 0.00000 -0.00015 -0.00013 1.93199 A9 1.86091 -0.00012 0.00000 -0.00639 -0.00641 1.85450 A10 1.90801 0.00002 0.00000 0.00106 0.00104 1.90905 A11 1.89767 -0.00007 0.00000 -0.00521 -0.00520 1.89248 A12 1.92853 -0.00005 0.00000 0.00324 0.00323 1.93176 A13 1.89004 0.00004 0.00000 -0.00023 -0.00023 1.88980 A14 1.88665 -0.00004 0.00000 -0.00253 -0.00252 1.88413 A15 1.95219 0.00010 0.00000 0.00364 0.00364 1.95584 A16 1.93131 0.00000 0.00000 0.00309 0.00308 1.93439 A17 1.86224 -0.00006 0.00000 -0.00762 -0.00762 1.85462 A18 1.93650 0.00003 0.00000 0.00346 0.00346 1.93995 A19 1.92146 0.00004 0.00000 -0.00112 -0.00111 1.92035 A20 1.96226 0.00002 0.00000 -0.00065 -0.00067 1.96159 A21 1.84554 -0.00004 0.00000 0.00234 0.00234 1.84789 A22 2.13094 -0.00005 0.00000 -0.00156 -0.00158 2.12936 A23 2.06822 -0.00003 0.00000 0.00104 0.00105 2.06927 A24 2.08402 0.00008 0.00000 0.00050 0.00051 2.08452 A25 2.01478 0.00008 0.00000 0.00409 0.00406 2.01884 A26 2.02915 -0.00044 0.00001 -0.02532 -0.02531 2.00384 A27 1.86738 -0.00008 0.00000 0.00325 0.00325 1.87063 A28 1.88509 -0.00006 0.00000 -0.00421 -0.00421 1.88087 A29 2.06978 0.00032 0.00000 -0.00661 -0.00892 2.06085 A30 2.11406 0.00010 0.00000 -0.00109 -0.00340 2.11066 A31 2.09932 -0.00041 0.00000 0.00859 0.00625 2.10557 A32 2.13413 -0.00011 0.00000 -0.01245 -0.01245 2.12168 A33 1.94588 -0.00012 0.00000 -0.00203 -0.00203 1.94386 A34 1.83725 -0.00004 0.00000 0.00492 0.00492 1.84217 A35 1.93325 0.00000 0.00000 -0.00272 -0.00272 1.93053 A36 1.91094 0.00003 0.00000 -0.00034 -0.00033 1.91061 A37 1.91292 0.00015 0.00000 0.00224 0.00224 1.91516 A38 1.92241 -0.00004 0.00000 -0.00207 -0.00207 1.92034 A39 1.89470 -0.00003 0.00000 -0.00341 -0.00342 1.89127 A40 1.92269 -0.00021 0.00000 0.00346 0.00340 1.92608 A41 1.96303 -0.00004 0.00000 0.00250 0.00251 1.96554 A42 1.92921 0.00001 0.00000 -0.00067 -0.00075 1.92846 A43 1.88640 -0.00003 0.00000 -0.00517 -0.00517 1.88123 A44 1.86772 0.00031 0.00000 0.00319 0.00330 1.87102 A45 1.89977 -0.00006 0.00000 -0.00310 -0.00304 1.89673 A46 1.97170 -0.00015 0.00000 -0.01458 -0.01481 1.95689 A47 1.98596 0.00000 0.00000 0.00042 0.00049 1.98644 A48 1.88981 0.00014 0.00000 0.01052 0.01047 1.90028 A49 1.79982 0.00011 0.00000 0.00486 0.00480 1.80462 A50 1.90679 -0.00001 0.00000 0.00428 0.00440 1.91119 A51 1.93862 0.00002 0.00000 -0.00713 -0.00774 1.93087 A52 1.88191 -0.00006 0.00000 -0.00038 -0.00024 1.88167 A53 1.95292 0.00015 0.00000 0.00589 0.00607 1.95899 A54 1.86055 0.00000 0.00000 0.00359 0.00382 1.86438 A55 1.88981 -0.00010 0.00000 -0.00478 -0.00463 1.88518 A56 1.93820 -0.00002 0.00000 0.00271 0.00259 1.94079 A57 1.96340 0.00002 0.00000 -0.00886 -0.00971 1.95369 A58 1.83862 -0.00002 0.00000 0.00427 0.00455 1.84317 A59 1.90916 -0.00020 0.00000 -0.00231 -0.00209 1.90706 A60 1.89028 -0.00007 0.00000 -0.00148 -0.00129 1.88898 A61 1.94858 0.00013 0.00000 0.00279 0.00305 1.95163 A62 1.91000 0.00014 0.00000 0.00609 0.00593 1.91594 A63 1.88634 0.00014 0.00000 0.01513 0.01536 1.90170 A64 1.90396 -0.00015 0.00000 0.00718 0.00719 1.91115 A65 1.90914 -0.00006 0.00000 -0.01004 -0.01015 1.89899 A66 1.91299 0.00018 0.00000 -0.00418 -0.00475 1.90823 A67 1.91936 -0.00007 0.00000 0.00339 0.00342 1.92278 A68 1.93141 -0.00003 0.00000 -0.01084 -0.01058 1.92082 A69 2.06189 0.00023 0.00000 -0.00148 -0.00184 2.06005 A70 2.07502 -0.00038 0.00001 -0.00959 -0.00959 2.06543 A71 1.85949 0.00060 -0.00001 0.02736 0.02735 1.88685 A72 1.85573 0.00018 0.00000 -0.00334 -0.00334 1.85239 A73 2.03073 0.00037 0.00001 -0.00596 -0.00696 2.02376 A74 2.11167 -0.00034 0.00000 0.00145 0.00044 2.11210 A75 2.13991 -0.00002 0.00000 0.00777 0.00676 2.14667 A76 1.95427 -0.00006 0.00000 -0.00302 -0.00302 1.95125 A77 1.88906 0.00007 0.00000 0.00764 0.00766 1.89671 A78 1.89017 0.00002 0.00000 0.00732 0.00702 1.89719 A79 1.96685 -0.00024 0.00000 -0.00707 -0.00691 1.95993 A80 1.92819 -0.00019 0.00000 -0.00627 -0.00631 1.92188 A81 1.85986 0.00015 0.00000 0.00132 0.00128 1.86114 A82 1.92950 0.00019 0.00000 -0.00307 -0.00288 1.92663 A83 1.94221 -0.00009 0.00000 -0.01098 -0.01090 1.93131 A84 1.97132 -0.00008 0.00000 0.00456 0.00441 1.97573 A85 1.85012 -0.00031 0.00000 0.01114 0.01110 1.86122 A86 1.83206 -0.00002 0.00000 0.00096 0.00096 1.83302 A87 1.92678 0.00001 0.00000 -0.00679 -0.00677 1.92001 A88 1.94321 0.00051 0.00001 0.00032 0.00032 1.94353 A89 1.96797 0.00002 0.00000 -0.00868 -0.00895 1.95902 A90 1.87910 -0.00004 0.00000 -0.00464 -0.00454 1.87456 A91 1.94687 -0.00006 0.00000 0.00509 0.00508 1.95195 A92 1.87751 -0.00002 0.00000 0.00609 0.00618 1.88369 A93 1.85399 0.00015 0.00000 -0.00701 -0.00695 1.84704 A94 1.93803 -0.00004 0.00000 0.00962 0.00957 1.94761 A95 1.97682 0.00017 0.00000 -0.00707 -0.00777 1.96905 A96 1.84724 0.00001 0.00000 0.00799 0.00815 1.85540 A97 1.92769 0.00002 0.00000 -0.00311 -0.00309 1.92461 A98 1.90407 -0.00005 0.00000 -0.00188 -0.00162 1.90245 A99 1.93078 -0.00030 0.00000 -0.01244 -0.01234 1.91843 A100 1.87237 0.00017 0.00000 0.01907 0.01896 1.89133 A101 1.86954 0.00001 0.00000 0.01190 0.01215 1.88169 A102 1.91721 -0.00008 0.00000 -0.00898 -0.00897 1.90824 A103 1.92422 -0.00002 0.00000 -0.00442 -0.00456 1.91966 A104 1.90189 0.00008 0.00000 0.00845 0.00788 1.90977 A105 1.91534 0.00003 0.00000 -0.00441 -0.00425 1.91109 A106 1.93440 -0.00002 0.00000 -0.00196 -0.00175 1.93266 A107 1.99857 0.00011 0.00001 -0.01062 -0.01084 1.98773 A108 2.07371 0.00111 0.00001 -0.00892 -0.00891 2.06480 A109 1.87717 0.00003 0.00000 0.00223 0.00223 1.87939 A110 1.83570 0.00010 0.00000 -0.00412 -0.00412 1.83158 A111 1.97410 0.00004 0.00000 -0.00680 -0.00798 1.96612 A112 2.14126 0.00013 0.00000 0.00402 0.00283 2.14410 A113 2.16614 -0.00017 0.00000 0.00767 0.00649 2.17262 A114 2.02289 -0.00013 0.00000 -0.00206 -0.00206 2.02083 A115 1.83444 0.00007 0.00000 0.00304 0.00304 1.83748 A116 1.92330 -0.00005 0.00000 0.00111 0.00110 1.92440 A117 1.92074 0.00006 0.00000 0.00333 0.00332 1.92406 A118 1.93787 0.00000 0.00000 -0.00393 -0.00393 1.93395 A119 1.93582 -0.00006 0.00000 -0.00175 -0.00176 1.93407 A120 1.91070 -0.00001 0.00000 -0.00155 -0.00155 1.90915 A121 1.88292 0.00003 0.00000 -0.00006 -0.00009 1.88283 A122 1.97569 -0.00004 0.00000 0.00185 0.00185 1.97754 A123 1.91086 0.00000 0.00000 -0.01004 -0.01005 1.90081 A124 1.84786 -0.00013 0.00000 0.00157 0.00157 1.84943 A125 1.88275 0.00003 0.00000 -0.00320 -0.00324 1.87951 A126 1.95898 0.00011 0.00000 0.00974 0.00976 1.96874 A127 1.93541 -0.00008 0.00000 -0.00244 -0.00245 1.93296 A128 1.90550 -0.00003 0.00000 0.00364 0.00362 1.90911 A129 1.95756 0.00013 0.00000 -0.00140 -0.00141 1.95615 A130 1.88721 0.00008 0.00000 0.00051 0.00053 1.88773 A131 1.88473 0.00002 0.00000 -0.00479 -0.00481 1.87992 A132 1.89164 -0.00012 0.00000 0.00465 0.00465 1.89629 A133 1.94064 -0.00003 0.00000 -0.00028 -0.00029 1.94036 A134 1.89882 0.00003 0.00000 -0.00295 -0.00295 1.89587 A135 1.89017 0.00002 0.00000 0.00255 0.00255 1.89272 A136 1.90866 0.00000 0.00000 -0.00027 -0.00027 1.90839 A137 1.91148 0.00000 0.00000 0.00296 0.00296 1.91443 A138 1.91386 -0.00001 0.00000 -0.00207 -0.00207 1.91180 A139 1.92487 0.00033 0.00000 0.00166 0.00163 1.92651 A140 1.86134 -0.00004 0.00000 0.00636 0.00637 1.86771 A141 1.95170 -0.00025 0.00000 -0.00420 -0.00419 1.94750 A142 1.85498 -0.00012 0.00000 -0.00377 -0.00377 1.85121 A143 2.02017 0.00001 0.00000 0.00076 0.00076 2.02093 A144 1.83912 0.00006 0.00000 -0.00029 -0.00029 1.83883 A145 1.87227 -0.00005 0.00000 0.00512 0.00513 1.87740 A146 1.96594 0.00036 0.00001 -0.00973 -0.00973 1.95622 A147 1.89788 -0.00018 0.00000 0.00006 0.00004 1.89793 A148 1.87116 -0.00024 0.00000 0.00294 0.00293 1.87409 A149 1.92306 0.00021 0.00000 -0.00036 -0.00037 1.92269 A150 1.93247 -0.00009 0.00000 0.00217 0.00217 1.93464 A151 2.01404 0.00019 0.00000 0.00181 0.00181 2.01585 A152 1.86061 0.00012 0.00000 -0.01107 -0.01107 1.84954 A153 1.86055 -0.00023 0.00000 0.00229 0.00229 1.86284 A154 1.88908 -0.00050 0.00000 -0.00725 -0.00725 1.88183 A155 1.91740 0.00040 0.00000 -0.01104 -0.01107 1.90633 A156 2.19658 -0.00028 -0.00001 0.01103 0.01099 2.20757 A157 2.16862 -0.00011 0.00000 -0.00041 -0.00043 2.16819 A158 2.01637 0.00012 0.00000 -0.00145 -0.00145 2.01492 A159 1.84213 0.00002 0.00000 0.00008 0.00008 1.84221 A160 1.92887 -0.00007 0.00000 -0.00151 -0.00151 1.92737 A161 1.92589 0.00000 0.00000 0.00312 0.00312 1.92901 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-0.01569 -0.01569 1.27719 D234 -2.93477 -0.00006 0.00000 -0.01311 -0.01312 -2.94788 D235 -0.83650 -0.00001 0.00000 -0.01047 -0.01047 -0.84697 D236 1.12601 0.00015 0.00000 -0.01525 -0.01526 1.11075 D237 -1.09807 -0.00009 0.00000 -0.01441 -0.01440 -1.11247 D238 3.14146 0.00001 0.00000 -0.00995 -0.00995 3.13151 D239 3.10266 0.00009 0.00000 -0.01681 -0.01677 3.08589 D240 -0.00380 -0.00017 0.00000 -0.00441 -0.00445 -0.00826 D241 3.12418 0.00002 0.00000 0.00520 0.00520 3.12938 D242 -1.07027 0.00001 0.00000 0.00402 0.00402 -1.06625 D243 1.03530 0.00000 0.00000 0.00476 0.00476 1.04005 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.976700 0.001800 NO RMS Displacement 0.226242 0.001200 NO Predicted change in Energy=-1.189498D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:15:51 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.835629 -0.269686 0.095635 2 6 0 5.679119 0.647253 0.481396 3 6 0 6.159628 1.939868 -0.173810 4 6 0 7.624948 2.202981 0.227577 5 6 0 8.419929 0.933196 0.204642 6 1 0 5.545477 2.768731 0.202110 7 1 0 8.023420 2.908786 -0.510527 8 1 0 9.501460 0.980264 0.269898 9 1 0 5.720288 0.728627 1.575202 10 8 0 6.481551 -0.471627 0.073856 11 8 0 4.367879 0.368742 0.052352 12 8 0 6.105460 1.834969 -1.590091 13 1 0 5.169149 1.769278 -1.837081 14 8 0 7.702348 2.872182 1.491013 15 1 0 7.754842 2.193582 2.182825 16 6 0 8.647531 -1.539604 0.011790 17 8 0 8.290263 -2.463098 -0.906862 18 8 0 9.660217 -1.674001 0.659425 19 6 0 7.426042 -2.132406 -2.013252 20 1 0 7.511608 -1.076665 -2.283979 21 1 0 7.767427 -2.750697 -2.846383 22 1 0 6.387441 -2.368412 -1.773529 23 6 0 2.423026 -0.111645 1.404437 24 6 0 1.173711 -0.590716 -0.625216 25 6 0 1.802199 -1.977325 -0.393851 26 6 0 3.327551 -1.855875 -0.189177 27 6 0 3.698381 -0.677321 0.789401 28 1 0 1.954071 -0.897129 2.012162 29 1 0 1.650103 -2.571325 -1.304895 30 1 0 3.638752 -2.798767 0.275982 31 1 0 4.365909 -1.037806 1.572985 32 1 0 1.515791 -0.207665 -1.592320 33 8 0 1.530632 0.327808 0.380719 34 8 0 -0.249704 -0.617638 -0.764108 35 8 0 1.254614 -2.634869 0.748383 36 1 0 0.428090 -3.082404 0.474699 37 8 0 3.956253 -1.712548 -1.445365 38 1 0 4.448177 -0.870686 -1.407906 39 6 0 2.691673 1.089788 2.318203 40 8 0 1.769110 2.058602 2.298066 41 8 0 3.703745 1.156821 2.979121 42 6 0 -2.133328 0.524562 0.190368 43 6 0 -3.859482 -1.015056 -0.407660 44 6 0 -3.262233 -1.833077 0.757513 45 6 0 -1.730589 -1.926945 0.677235 46 6 0 -1.050440 -0.541544 0.421784 47 1 0 -2.679340 0.681541 1.131191 48 1 0 -3.667856 -2.852022 0.685659 49 1 0 -1.395933 -2.315073 1.642509 50 1 0 -0.432620 -0.253523 1.269887 51 1 0 -3.980391 -1.642188 -1.298188 52 8 0 -3.025376 0.058778 -0.823541 53 8 0 -5.113591 -0.550513 0.027670 54 8 0 -3.548783 -1.244088 2.018081 55 1 0 -4.500099 -1.034027 2.037201 56 8 0 -1.344111 -2.853529 -0.338875 57 1 0 -1.105813 -2.299502 -1.107606 58 6 0 -1.541571 1.875124 -0.201810 59 8 0 -2.154020 2.418153 -1.258492 60 8 0 -0.597500 2.372773 0.375757 61 6 0 -1.645836 3.698519 -1.689215 62 1 0 -2.255904 3.975301 -2.548184 63 1 0 -1.746822 4.434577 -0.888132 64 1 0 -0.594098 3.612069 -1.971767 65 6 0 -7.517878 -0.406043 -0.247713 66 6 0 -7.061102 1.770244 0.675192 67 6 0 -6.051793 2.154272 -0.442932 68 6 0 -6.028649 1.095894 -1.557454 69 6 0 -6.132967 -0.304840 -0.962191 70 1 0 -8.237961 -0.814736 -0.965913 71 1 0 -5.049635 2.236762 0.001825 72 1 0 -6.937573 1.240051 -2.156267 73 1 0 -6.055063 -1.067729 -1.744567 74 1 0 -6.547075 1.290107 1.513194 75 8 0 -8.030260 0.836992 0.146803 76 8 0 -7.729852 2.867546 1.167525 77 1 0 -7.862548 3.464129 0.407613 78 8 0 -6.437511 3.413763 -0.985086 79 1 0 -6.026210 3.478021 -1.864271 80 8 0 -4.948996 1.306711 -2.455813 81 1 0 -4.116510 1.195550 -1.954636 82 6 0 -7.405260 -1.400976 0.918160 83 8 0 -7.479964 -2.658823 0.437337 84 8 0 -7.223660 -1.127307 2.082003 85 1 0 1.033887 1.850464 1.677284 86 6 0 -7.316387 -3.705488 1.413722 87 1 0 -7.416996 -4.639366 0.860670 88 1 0 -6.330021 -3.639437 1.882879 89 1 0 -8.083957 -3.630755 2.187640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1391447 0.0219009 0.0205489 Leave Link 202 at Thu Mar 27 07:15:51 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 7743.0434861961 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:15:51 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= 1.05D-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= 700 700 713 714 716 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:15:53 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:15:53 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.014331 -0.012718 0.001189 Rot= 0.999997 -0.001858 0.000326 0.001677 Ang= -0.29 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= -2856.85875306576 Leave Link 401 at Thu Mar 27 07:15:59 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.79940896508 DIIS: error= 7.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.79940896508 IErMin= 1 ErrMin= 7.01D-03 ErrMax= 7.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-02 BMatP= 9.17D-02 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.01D-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=5.87D-04 MaxDP=4.04D-02 OVMax= 5.13D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.86D-04 CP: 9.98D-01 E= -2856.96489509259 Delta-E= -0.165486127511 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96489509259 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 9.17D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: -0.441D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.436D-01 0.104D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=1.12D-02 DE=-1.65D-01 OVMax= 1.00D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.24D-04 CP: 9.98D-01 1.06D+00 E= -2856.96413149638 Delta-E= 0.000763596210 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96489509259 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-03 BMatP= 2.23D-03 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.475D-01 0.648D+00 0.399D+00 Coeff-En: 0.000D+00 0.575D+00 0.425D+00 Coeff: -0.101D-01 0.591D+00 0.419D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.08D-05 MaxDP=8.76D-03 DE= 7.64D-04 OVMax= 8.74D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.37D-05 CP: 9.98D-01 1.08D+00 4.14D-01 E= -2856.96740187841 Delta-E= -0.003270382029 Rises=F Damp=F DIIS: error= 4.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96740187841 IErMin= 4 ErrMin= 4.44D-04 ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-04 BMatP= 2.23D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 Coeff-Com: -0.191D-01 0.218D+00 0.243D+00 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.914D-02 0.991D+00 Coeff: -0.190D-01 0.217D+00 0.242D+00 0.560D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=3.15D-03 DE=-3.27D-03 OVMax= 3.95D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.47D-05 CP: 9.98D-01 1.08D+00 4.97D-01 6.83D-01 E= -2856.96758374785 Delta-E= -0.000181869442 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96758374785 IErMin= 5 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-05 BMatP= 2.92D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: -0.592D-02 0.522D-01 0.108D+00 0.394D+00 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.144D+00 0.856D+00 Coeff: -0.590D-02 0.521D-01 0.107D+00 0.394D+00 0.453D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.10D-06 MaxDP=9.64D-04 DE=-1.82D-04 OVMax= 1.48D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96756782316 Delta-E= 0.000015924696 Rises=F Damp=F DIIS: error= 7.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96756782316 IErMin= 1 ErrMin= 7.45D-05 ErrMax= 7.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-06 BMatP= 8.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.10D-06 MaxDP=9.64D-04 DE= 1.59D-05 OVMax= 5.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.96757155835 Delta-E= -0.000003735187 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96757155835 IErMin= 1 ErrMin= 7.45D-05 ErrMax= 7.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-06 BMatP= 8.87D-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= 0.209 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=4.72D-04 DE=-3.74D-06 OVMax= 7.30D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.04D-06 CP: 1.00D+00 9.83D-01 E= -2856.96757324847 Delta-E= -0.000001690119 Rises=F Damp=F DIIS: error= 6.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96757324847 IErMin= 3 ErrMin= 6.78D-05 ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 5.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-01 0.436D+00 0.539D+00 Coeff: 0.253D-01 0.436D+00 0.539D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=2.77D-04 DE=-1.69D-06 OVMax= 3.96D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.49D-07 CP: 1.00D+00 9.99D-01 5.54D-01 E= -2856.96757588687 Delta-E= -0.000002638404 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96757588687 IErMin= 4 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 3.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-02 0.248D+00 0.339D+00 0.417D+00 Coeff: -0.360D-02 0.248D+00 0.339D+00 0.417D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=5.12D-05 DE=-2.64D-06 OVMax= 5.89D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.00D+00 5.74D-01 4.96D-01 E= -2856.96757604662 Delta-E= -0.000000159749 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96757604662 IErMin= 5 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-09 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-02 0.111D+00 0.155D+00 0.226D+00 0.512D+00 Coeff: -0.313D-02 0.111D+00 0.155D+00 0.226D+00 0.512D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=7.58D-06 DE=-1.60D-07 OVMax= 9.35D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.84D-08 CP: 1.00D+00 1.00D+00 5.75D-01 4.91D-01 6.89D-01 E= -2856.96757605091 Delta-E= -0.000000004295 Rises=F Damp=F DIIS: error= 4.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96757605091 IErMin= 6 ErrMin= 4.12D-07 ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 5.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.282D-01 0.399D-01 0.654D-01 0.235D+00 0.632D+00 Coeff: -0.111D-02 0.282D-01 0.399D-01 0.654D-01 0.235D+00 0.632D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=2.97D-06 DE=-4.29D-09 OVMax= 5.07D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.00D+00 5.75D-01 4.99D-01 7.35D-01 CP: 8.72D-01 E= -2856.96757605126 Delta-E= -0.000000000346 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96757605126 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03-0.122D-02-0.145D-02 0.151D-02 0.471D-01 0.305D+00 Coeff-Com: 0.649D+00 Coeff: -0.112D-03-0.122D-02-0.145D-02 0.151D-02 0.471D-01 0.305D+00 Coeff: 0.649D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.48D-06 DE=-3.46D-10 OVMax= 3.12D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.11D-09 CP: 1.00D+00 1.00D+00 5.75D-01 5.01D-01 7.48D-01 CP: 9.26D-01 7.89D-01 E= -2856.96757605136 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96757605136 IErMin= 8 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 4.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.933D-04-0.523D-02-0.718D-02-0.916D-02-0.459D-02 0.108D+00 Coeff-Com: 0.437D+00 0.480D+00 Coeff: 0.933D-04-0.523D-02-0.718D-02-0.916D-02-0.459D-02 0.108D+00 Coeff: 0.437D+00 0.480D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=8.28D-07 DE=-9.82D-11 OVMax= 1.79D-06 SCF Done: E(RB3LYP) = -2856.96757605 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0087 KE= 2.832452402270D+03 PE=-2.217626139510D+04 EE= 8.743797930584D+03 Leave Link 502 at Thu Mar 27 07:19:19 2014, MaxMem= 1048576000 cpu: 1593.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:19:19 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:19:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:20:14 2014, MaxMem= 1048576000 cpu: 431.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.48643257D+00-9.34159336D-01-2.46938454D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001506487 -0.003332399 0.005096883 2 6 -0.001126437 -0.000101478 -0.002482247 3 6 -0.001356603 -0.000249674 0.000719565 4 6 -0.000823884 0.001609728 -0.000010460 5 6 0.001064040 -0.000644878 0.000030741 6 1 0.000285324 -0.000125321 -0.000320076 7 1 0.000020022 0.000096101 0.000750466 8 1 -0.000347423 -0.000025534 -0.000184138 9 1 -0.000552737 -0.000056332 -0.000365279 10 8 -0.000608717 0.000159295 -0.000245925 11 8 0.001991938 -0.000205982 0.003805116 12 8 -0.000074624 -0.000035197 -0.000170092 13 1 0.000314619 -0.000032993 0.000367285 14 8 -0.000146889 -0.001020052 -0.001689632 15 1 -0.000162690 0.000149382 0.000031424 16 6 0.007684197 0.008555796 -0.012285201 17 8 -0.000610887 -0.000642356 0.003490687 18 8 -0.003978012 -0.004136209 0.003716438 19 6 -0.001241455 -0.000837433 0.000674307 20 1 -0.000018366 0.000078825 -0.000274407 21 1 0.000473008 -0.000145321 0.000680517 22 1 -0.000101313 0.000070681 0.000087095 23 6 0.000896490 -0.000145836 0.004175032 24 6 0.002040568 -0.003526174 0.001670090 25 6 -0.003730661 -0.002300538 -0.000265976 26 6 0.000567071 0.000605151 0.002585135 27 6 0.000625970 -0.001663725 -0.001677251 28 1 0.000596687 -0.000685064 -0.000631688 29 1 -0.000328154 -0.000023521 0.000899923 30 1 0.000481929 0.000092942 -0.000348304 31 1 -0.001290140 -0.000032035 0.000758441 32 1 0.000620026 0.000769809 0.000354233 33 8 -0.000171482 0.002151922 -0.001902191 34 8 -0.001299723 0.004783952 0.000677835 35 8 0.000629187 0.000002797 -0.001681052 36 1 0.000972287 0.002813185 -0.003441154 37 8 -0.000429517 0.001914794 -0.001368046 38 1 0.000268386 -0.000973392 0.000177057 39 6 0.002549823 0.004760840 -0.010604799 40 8 -0.001628839 -0.003113136 0.003877859 41 8 -0.002908674 0.000241564 0.004063355 42 6 0.000228560 0.004502550 0.001449082 43 6 -0.002939602 -0.000902235 -0.001758382 44 6 0.000225232 0.001773533 0.001630084 45 6 -0.001615231 -0.002333195 -0.002519594 46 6 -0.000156731 0.002906766 0.000912029 47 1 0.001385053 -0.001226400 -0.000527426 48 1 -0.000369465 0.000084219 0.001032442 49 1 0.000370379 -0.001947198 -0.000841126 50 1 -0.001185640 0.000410687 -0.000239735 51 1 0.000149383 0.000094335 -0.000125340 52 8 0.001040389 -0.001105577 0.001465576 53 8 0.001786491 -0.001800459 0.000411896 54 8 -0.001474251 -0.001162170 -0.000931671 55 1 -0.000410857 -0.000604778 -0.000307724 56 8 -0.003352107 -0.002167942 0.003336983 57 1 0.002471899 -0.001409893 0.000763061 58 6 0.004887753 -0.008270153 -0.007019443 59 8 -0.000986328 0.002177950 0.002352045 60 8 -0.001544229 0.002672047 0.004313882 61 6 0.000093726 0.001253973 -0.000203827 62 1 -0.000091544 -0.000222859 0.000003987 63 1 0.000101220 -0.000193447 -0.000031540 64 1 -0.000176868 -0.000323954 0.000209012 65 6 0.002077500 -0.004087072 -0.001246144 66 6 0.001825531 0.000210839 0.002843346 67 6 0.000149028 -0.000146764 -0.000838177 68 6 0.000476596 0.002607817 -0.003232565 69 6 0.000113700 -0.000752442 0.002015456 70 1 0.000904925 0.000431801 0.000401824 71 1 -0.000094927 -0.000259831 -0.000162280 72 1 0.000942016 0.000585409 0.000604431 73 1 0.000004159 -0.000428816 -0.000233255 74 1 -0.000262360 0.000110266 -0.000856640 75 8 -0.002525360 0.004069807 0.001153014 76 8 -0.000209423 -0.000655396 -0.001887227 77 1 -0.000446891 0.001028063 0.000624207 78 8 -0.000395119 -0.000177151 -0.000956074 79 1 -0.000047719 -0.000191166 0.001256350 80 8 -0.003065081 -0.000196589 0.002109780 81 1 0.000465572 -0.000453473 -0.000881264 82 6 0.001500194 -0.000831254 -0.002282207 83 8 -0.000597582 -0.001100226 0.001030231 84 8 -0.000742147 0.001401549 0.000692303 85 1 0.003801614 0.001859015 -0.001919144 86 6 0.000468218 -0.000320489 -0.000085885 87 1 0.000013156 0.000028587 0.000016970 88 1 -0.000409585 -0.000012239 -0.000122933 89 1 -0.000021105 0.000271774 -0.000159955 ------------------------------------------------------------------- Cartesian Forces: Max 0.012285201 RMS 0.002132448 Leave Link 716 at Thu Mar 27 07:20:14 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008539107 RMS 0.001506805 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 = .15068D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 26 25 28 27 ITU= 0 0 0 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 ITU= 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93655. Iteration 1 RMS(Cart)= 0.20113202 RMS(Int)= 0.00552200 Iteration 2 RMS(Cart)= 0.01727609 RMS(Int)= 0.00003599 Iteration 3 RMS(Cart)= 0.00011903 RMS(Int)= 0.00001431 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001431 ITry= 1 IFail=0 DXMaxC= 9.15D-01 DCOld= 1.00D+10 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53548 0.00017 0.00033 0.00000 0.00033 2.53581 R2 2.58746 0.00080 0.00320 0.00000 0.00320 2.59066 R3 2.85274 -0.00106 -0.00670 0.00000 -0.00670 2.84604 R4 2.88519 -0.00086 -0.00084 0.00000 -0.00084 2.88434 R5 2.07416 -0.00039 -0.00029 0.00000 -0.00029 2.07388 R6 2.71350 0.00009 0.00027 0.00000 0.00027 2.71377 R7 2.65975 -0.00350 -0.00955 0.00000 -0.00955 2.65020 R8 2.91380 -0.00065 -0.00280 0.00000 -0.00280 2.91099 R9 2.07484 -0.00037 -0.00104 0.00000 -0.00104 2.07380 R10 2.68567 -0.00020 0.00035 0.00000 0.00035 2.68602 R11 2.83136 0.00102 0.00340 0.00000 0.00340 2.83476 R12 2.07159 -0.00044 -0.00115 0.00000 -0.00115 2.07044 R13 2.70574 -0.00189 -0.00584 0.00000 -0.00584 2.69990 R14 2.04944 -0.00036 -0.00078 0.00000 -0.00078 2.04867 R15 2.72914 -0.00176 -0.00444 0.00000 -0.00444 2.72471 R16 1.83410 -0.00039 -0.00080 0.00000 -0.00080 1.83330 R17 1.83397 -0.00009 -0.00011 0.00000 -0.00011 1.83386 R18 2.55246 -0.00175 -0.00499 0.00000 -0.00499 2.54747 R19 2.28573 -0.00088 -0.00001 0.00000 -0.00001 2.28572 R20 2.72562 -0.00056 -0.00226 0.00000 -0.00226 2.72336 R21 2.06595 0.00014 0.00063 0.00000 0.00063 2.06658 R22 2.06399 -0.00029 -0.00086 0.00000 -0.00086 2.06313 R23 2.06306 0.00010 -0.00066 0.00000 -0.00066 2.06240 R24 2.88131 -0.00035 0.00049 0.00000 0.00048 2.88179 R25 2.07546 -0.00011 0.00097 0.00000 0.00097 2.07643 R26 2.69740 -0.00042 0.00462 0.00000 0.00462 2.70202 R27 2.89725 0.00052 -0.00037 0.00000 -0.00037 2.89688 R28 2.90994 -0.00233 -0.00624 0.00000 -0.00624 2.90370 R29 2.06926 0.00015 0.00157 0.00000 0.00157 2.07083 R30 2.66108 -0.00019 0.00163 0.00000 0.00162 2.66271 R31 2.70312 0.00238 0.00535 0.00000 0.00535 2.70847 R32 2.91737 0.00138 0.00786 0.00000 0.00787 2.92524 R33 2.07524 -0.00069 -0.00097 0.00000 -0.00097 2.07426 R34 2.69702 -0.00601 -0.01111 0.00000 -0.01111 2.68591 R35 2.97842 0.00029 -0.01174 0.00000 -0.01173 2.96668 R36 2.07204 -0.00009 -0.00050 0.00000 -0.00050 2.07154 R37 2.66834 0.00108 0.00270 0.00000 0.00270 2.67104 R38 2.06106 -0.00023 -0.00002 0.00000 -0.00002 2.06103 R39 2.70786 0.00310 0.00680 0.00000 0.00680 2.71466 R40 1.84994 -0.00115 0.00106 0.00000 0.00106 1.85100 R41 1.84394 -0.00070 -0.00231 0.00000 -0.00231 1.84162 R42 2.52837 -0.00243 -0.01043 0.00000 -0.01043 2.51794 R43 2.28774 -0.00020 0.00246 0.00000 0.00246 2.29019 R44 1.86044 -0.00202 -0.00182 0.00000 -0.00182 1.85862 R45 2.90476 -0.00408 -0.00769 0.00000 -0.00769 2.89707 R46 2.07691 -0.00131 -0.00166 0.00000 -0.00166 2.07525 R47 2.69954 0.00114 0.00143 0.00000 0.00143 2.70097 R48 2.88330 -0.00159 -0.00834 0.00000 -0.00834 2.87497 R49 2.91747 0.00003 0.00379 0.00000 0.00379 2.92125 R50 2.07091 0.00003 0.00012 0.00000 0.00012 2.07104 R51 2.68701 0.00174 0.00413 0.00000 0.00412 2.69112 R52 2.65781 -0.00184 -0.00660 0.00000 -0.00660 2.65120 R53 2.90378 0.00140 0.00448 0.00000 0.00449 2.90827 R54 2.07693 -0.00001 0.00020 0.00000 0.00020 2.07713 R55 2.68451 -0.00145 -0.00444 0.00000 -0.00444 2.68007 R56 2.95619 0.00854 0.01901 0.00000 0.01903 2.97522 R57 2.06525 0.00006 0.00065 0.00000 0.00065 2.06590 R58 2.69934 -0.00084 -0.00415 0.00000 -0.00415 2.69518 R59 2.05619 -0.00075 -0.00097 0.00000 -0.00097 2.05522 R60 2.72495 0.00023 -0.00153 0.00000 -0.00153 2.72342 R61 1.84139 0.00027 0.00064 0.00000 0.00064 1.84203 R62 1.84641 -0.00080 0.00179 0.00000 0.00179 1.84820 R63 2.52584 -0.00026 -0.00358 0.00000 -0.00358 2.52226 R64 2.29313 0.00195 0.00322 0.00000 0.00322 2.29634 R65 2.72744 0.00044 0.00331 0.00000 0.00331 2.73074 R66 2.05852 -0.00001 -0.00048 0.00000 -0.00048 2.05804 R67 2.06466 -0.00017 -0.00092 0.00000 -0.00092 2.06374 R68 2.06444 -0.00020 -0.00085 0.00000 -0.00085 2.06359 R69 2.95106 -0.00118 -0.00656 0.00000 -0.00656 2.94450 R70 2.07126 -0.00102 -0.00316 0.00000 -0.00316 2.06811 R71 2.64785 0.00465 0.01411 0.00000 0.01411 2.66196 R72 2.90418 -0.00031 -0.00214 0.00000 -0.00214 2.90204 R73 2.93753 -0.00005 0.00038 0.00000 0.00038 2.93791 R74 2.06750 -0.00083 -0.00267 0.00000 -0.00267 2.06484 R75 2.73157 0.00027 0.00570 0.00000 0.00570 2.73727 R76 2.60048 0.00017 -0.00158 0.00000 -0.00158 2.59890 R77 2.90481 -0.00005 -0.00201 0.00000 -0.00201 2.90280 R78 2.07778 -0.00017 -0.00057 0.00000 -0.00057 2.07721 R79 2.69180 -0.00032 0.00002 0.00000 0.00002 2.69182 R80 2.88286 0.00285 0.00868 0.00000 0.00868 2.89154 R81 2.07483 -0.00103 -0.00311 0.00000 -0.00311 2.07173 R82 2.68391 -0.00285 -0.00954 0.00000 -0.00954 2.67436 R83 2.07025 0.00046 0.00189 0.00000 0.00189 2.07214 R84 1.84283 0.00021 -0.00010 0.00000 -0.00010 1.84273 R85 1.83825 -0.00117 -0.00227 0.00000 -0.00227 1.83598 R86 1.84824 0.00000 0.00025 0.00000 0.00025 1.84849 R87 2.54865 0.00082 0.00063 0.00000 0.00063 2.54927 R88 2.28524 0.00087 0.00190 0.00000 0.00190 2.28714 R89 2.72251 -0.00021 -0.00062 0.00000 -0.00062 2.72190 R90 2.05982 -0.00004 -0.00027 0.00000 -0.00027 2.05955 R91 2.06784 -0.00042 -0.00119 0.00000 -0.00119 2.06664 R92 2.06465 -0.00008 -0.00027 0.00000 -0.00027 2.06438 A1 2.17024 -0.00040 -0.00169 0.00000 -0.00169 2.16856 A2 2.12289 -0.00045 -0.00177 0.00000 -0.00177 2.12112 A3 1.98988 0.00086 0.00357 0.00000 0.00357 1.99345 A4 1.93167 0.00068 0.00818 0.00000 0.00818 1.93985 A5 1.94124 0.00039 -0.00205 0.00000 -0.00205 1.93919 A6 1.90701 -0.00222 -0.01210 0.00000 -0.01211 1.89490 A7 1.89615 -0.00033 -0.00024 0.00000 -0.00024 1.89591 A8 1.93199 0.00020 0.00012 0.00000 0.00012 1.93211 A9 1.85450 0.00131 0.00601 0.00000 0.00601 1.86050 A10 1.90905 0.00012 -0.00098 0.00000 -0.00097 1.90808 A11 1.89248 0.00022 0.00487 0.00000 0.00487 1.89734 A12 1.93176 -0.00026 -0.00303 0.00000 -0.00303 1.92873 A13 1.88980 -0.00018 0.00022 0.00000 0.00022 1.89002 A14 1.88413 0.00010 0.00236 0.00000 0.00236 1.88649 A15 1.95584 0.00001 -0.00341 0.00000 -0.00341 1.95243 A16 1.93439 0.00018 -0.00289 0.00000 -0.00289 1.93150 A17 1.85462 0.00027 0.00714 0.00000 0.00714 1.86175 A18 1.93995 -0.00040 -0.00324 0.00000 -0.00324 1.93672 A19 1.92035 0.00008 0.00104 0.00000 0.00104 1.92139 A20 1.96159 0.00004 0.00063 0.00000 0.00063 1.96222 A21 1.84789 -0.00016 -0.00219 0.00000 -0.00219 1.84569 A22 2.12936 -0.00009 0.00148 0.00000 0.00148 2.13084 A23 2.06927 0.00002 -0.00098 0.00000 -0.00098 2.06829 A24 2.08452 0.00007 -0.00048 0.00000 -0.00048 2.08405 A25 2.01884 -0.00014 -0.00381 0.00000 -0.00381 2.01504 A26 2.00384 0.00633 0.02370 0.00000 0.02370 2.02754 A27 1.87063 -0.00049 -0.00305 0.00000 -0.00305 1.86759 A28 1.88087 0.00022 0.00394 0.00000 0.00394 1.88482 A29 2.06085 0.00213 0.00836 0.00000 0.00850 2.06935 A30 2.11066 0.00111 0.00318 0.00000 0.00332 2.11398 A31 2.10557 -0.00236 -0.00585 0.00000 -0.00572 2.09986 A32 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0.01241 2.99099 D161 -1.26001 0.00046 0.00463 0.00000 0.00463 -1.25537 D162 -2.14865 0.00242 0.07412 0.00000 0.07412 -2.07454 D163 -0.09144 0.00046 0.06092 0.00000 0.06092 -0.03052 D164 2.01671 -0.00036 0.06210 0.00000 0.06210 2.07882 D165 2.07778 0.00212 0.07818 0.00000 0.07817 2.15595 D166 -2.14820 0.00016 0.06498 0.00000 0.06498 -2.08323 D167 -0.04005 -0.00066 0.06616 0.00000 0.06616 0.02611 D168 0.00722 0.00256 0.09207 0.00000 0.09207 0.09928 D169 2.06443 0.00059 0.07887 0.00000 0.07887 2.14330 D170 -2.11060 -0.00023 0.08005 0.00000 0.08005 -2.03055 D171 1.74852 0.00192 0.02691 0.00000 0.02693 1.77545 D172 -0.43311 0.00204 0.00713 0.00000 0.00712 -0.42599 D173 -2.51050 0.00055 0.00934 0.00000 0.00934 -2.50117 D174 2.72583 0.00066 0.02038 0.00000 0.02038 2.74621 D175 -1.50120 0.00035 0.01920 0.00000 0.01920 -1.48200 D176 0.64386 0.00124 0.02270 0.00000 0.02270 0.66656 D177 -3.14014 -0.00225 -0.04070 0.00000 -0.04071 3.10234 D178 -0.02628 0.00213 0.04238 0.00000 0.04239 0.01611 D179 3.13816 -0.00010 0.00038 0.00000 0.00038 3.13854 D180 -1.05828 0.00013 0.00256 0.00000 0.00256 -1.05572 D181 1.05145 -0.00002 0.00169 0.00000 0.00169 1.05313 D182 -2.55979 0.00089 0.00388 0.00000 0.00388 -2.55591 D183 1.61477 -0.00045 -0.00274 0.00000 -0.00274 1.61202 D184 -0.49371 0.00000 0.00121 0.00000 0.00121 -0.49250 D185 1.68177 0.00113 0.00664 0.00000 0.00664 1.68841 D186 -0.42686 -0.00022 0.00002 0.00000 0.00002 -0.42684 D187 -2.53533 0.00023 0.00397 0.00000 0.00397 -2.53136 D188 -0.52452 0.00131 0.01259 0.00000 0.01259 -0.51193 D189 -2.63314 -0.00003 0.00597 0.00000 0.00597 -2.62718 D190 1.54157 0.00042 0.00992 0.00000 0.00992 1.55148 D191 -0.68964 0.00015 -0.00366 0.00000 -0.00366 -0.69329 D192 -2.75075 0.00056 -0.00186 0.00000 -0.00186 -2.75261 D193 1.48018 0.00056 0.00030 0.00000 0.00030 1.48048 D194 -1.39042 -0.00041 -0.05347 0.00000 -0.05347 -1.44389 D195 1.70238 0.00048 -0.04132 0.00000 -0.04132 1.66106 D196 0.64697 -0.00034 -0.04664 0.00000 -0.04665 0.60032 D197 -2.54341 0.00055 -0.03450 0.00000 -0.03450 -2.57791 D198 2.68142 -0.00049 -0.05171 0.00000 -0.05171 2.62971 D199 -0.50896 0.00040 -0.03956 0.00000 -0.03956 -0.54852 D200 1.70670 -0.00021 0.00386 0.00000 0.00386 1.71056 D201 -0.39393 -0.00021 0.00159 0.00000 0.00159 -0.39234 D202 -2.47043 -0.00023 -0.00093 0.00000 -0.00093 -2.47137 D203 -0.37231 -0.00023 0.00520 0.00000 0.00520 -0.36711 D204 -2.47293 -0.00024 0.00293 0.00000 0.00293 -2.47000 D205 1.73375 -0.00026 0.00040 0.00000 0.00040 1.73415 D206 -2.47659 0.00036 0.01211 0.00000 0.01211 -2.46448 D207 1.70598 0.00036 0.00984 0.00000 0.00984 1.71581 D208 -0.37053 0.00034 0.00731 0.00000 0.00731 -0.36322 D209 1.12947 0.00001 0.00148 0.00000 0.00148 1.13094 D210 -0.97731 0.00012 0.00099 0.00000 0.00099 -0.97632 D211 -3.01331 -0.00021 -0.00174 0.00000 -0.00174 -3.01505 D212 0.61683 -0.00055 -0.02617 0.00000 -0.02617 0.59067 D213 2.74730 -0.00009 -0.01937 0.00000 -0.01937 2.72793 D214 -1.49487 0.00029 -0.01983 0.00000 -0.01983 -1.51471 D215 -0.68362 -0.00024 -0.00975 0.00000 -0.00975 -0.69337 D216 1.32329 0.00020 -0.00964 0.00000 -0.00964 1.31364 D217 -2.95689 -0.00028 -0.01074 0.00000 -0.01074 -2.96763 D218 1.40959 -0.00013 -0.00598 0.00000 -0.00598 1.40360 D219 -2.86669 0.00031 -0.00587 0.00000 -0.00587 -2.87257 D220 -0.86369 -0.00017 -0.00697 0.00000 -0.00697 -0.87066 D221 -2.77683 -0.00002 -0.00515 0.00000 -0.00515 -2.78198 D222 -0.76992 0.00042 -0.00504 0.00000 -0.00504 -0.77497 D223 1.23308 -0.00006 -0.00614 0.00000 -0.00614 1.22694 D224 -2.78046 -0.00050 -0.02430 0.00000 -0.02430 -2.80475 D225 -0.65841 0.00003 -0.02713 0.00000 -0.02713 -0.68554 D226 1.43629 -0.00023 -0.02734 0.00000 -0.02734 1.40895 D227 -0.95646 0.00102 0.01119 0.00000 0.01119 -0.94526 D228 1.10166 0.00030 0.00878 0.00000 0.00878 1.11044 D229 -3.08062 0.00010 0.00631 0.00000 0.00631 -3.07431 D230 -2.97374 0.00097 0.01704 0.00000 0.01704 -2.95669 D231 -0.91562 0.00025 0.01463 0.00000 0.01463 -0.90099 D232 1.18529 0.00005 0.01216 0.00000 0.01216 1.19745 D233 1.27719 0.00135 0.01469 0.00000 0.01469 1.29188 D234 -2.94788 0.00063 0.01228 0.00000 0.01228 -2.93560 D235 -0.84697 0.00044 0.00981 0.00000 0.00981 -0.83716 D236 1.11075 0.00057 0.01429 0.00000 0.01429 1.12504 D237 -1.11247 0.00033 0.01349 0.00000 0.01349 -1.09898 D238 3.13151 0.00023 0.00932 0.00000 0.00932 3.14083 D239 3.08589 0.00052 0.01571 0.00000 0.01570 3.10160 D240 -0.00826 -0.00025 0.00417 0.00000 0.00417 -0.00408 D241 3.12938 -0.00007 -0.00487 0.00000 -0.00487 3.12451 D242 -1.06625 0.00013 -0.00376 0.00000 -0.00376 -1.07001 D243 1.04005 -0.00005 -0.00445 0.00000 -0.00445 1.03560 Item Value Threshold Converged? Maximum Force 0.008539 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.914991 0.001800 NO RMS Displacement 0.211901 0.001200 NO Predicted change in Energy=-1.292527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:20:14 2014, MaxMem= 1048576000 cpu: 2.9 (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 7.833105 -0.097160 -0.000468 2 6 0 5.625573 0.704028 0.344239 3 6 0 5.991544 1.939220 -0.474321 4 6 0 7.439125 2.354747 -0.150631 5 6 0 8.326899 1.149427 -0.054005 6 1 0 5.324647 2.762083 -0.187192 7 1 0 7.771059 3.001868 -0.970054 8 1 0 9.402728 1.281173 -0.031035 9 1 0 5.687075 0.909827 1.420462 10 8 0 6.495756 -0.396325 0.037174 11 8 0 4.329872 0.301140 -0.010216 12 8 0 5.914241 1.655851 -1.865021 13 1 0 4.980950 1.486461 -2.068611 14 8 0 7.487861 3.163358 1.026242 15 1 0 7.593589 2.574529 1.790343 16 6 0 8.736837 -1.301294 0.038782 17 8 0 8.392818 -2.389096 -0.679274 18 8 0 9.751052 -1.300549 0.697856 19 6 0 7.459280 -2.322970 -1.775187 20 1 0 7.471514 -1.339333 -2.252933 21 1 0 7.797650 -3.078046 -2.487445 22 1 0 6.447743 -2.552896 -1.436031 23 6 0 2.471046 -0.106236 1.456768 24 6 0 1.182857 -0.668725 -0.531688 25 6 0 1.803588 -2.050497 -0.273904 26 6 0 3.332163 -1.941301 -0.055389 27 6 0 3.724968 -0.704244 0.827776 28 1 0 2.018913 -0.858452 2.117911 29 1 0 1.658170 -2.657857 -1.176571 30 1 0 3.614213 -2.852884 0.484189 31 1 0 4.429631 -0.996883 1.607093 32 1 0 1.515617 -0.308604 -1.511708 33 8 0 1.547511 0.286174 0.438158 34 8 0 -0.244457 -0.691000 -0.660192 35 8 0 1.235036 -2.683428 0.864649 36 1 0 0.398099 -3.096404 0.567297 37 8 0 3.984465 -1.915355 -1.309056 38 1 0 4.478761 -1.076161 -1.343133 39 6 0 2.773251 1.142059 2.293674 40 8 0 1.865751 2.116708 2.250151 41 8 0 3.767331 1.204961 2.984033 42 6 0 -2.106296 0.442791 0.320389 43 6 0 -3.829850 -1.043223 -0.440062 44 6 0 -3.306379 -1.921572 0.719319 45 6 0 -1.771320 -2.030111 0.736697 46 6 0 -1.048408 -0.646904 0.529497 47 1 0 -2.681512 0.546925 1.250052 48 1 0 -3.709526 -2.934378 0.578351 49 1 0 -1.510756 -2.425637 1.721992 50 1 0 -0.432209 -0.399794 1.390921 51 1 0 -3.910498 -1.618873 -1.369157 52 8 0 -2.960117 0.040179 -0.752817 53 8 0 -5.093357 -0.584098 -0.038762 54 8 0 -3.680141 -1.395055 1.982042 55 1 0 -4.631936 -1.188113 1.944365 56 8 0 -1.328051 -2.977645 -0.232748 57 1 0 -1.011873 -2.442340 -0.987740 58 6 0 -1.494949 1.806065 0.033520 59 8 0 -2.087842 2.442947 -0.978579 60 8 0 -0.598908 2.278151 0.705005 61 6 0 -1.587565 3.766744 -1.270895 62 1 0 -2.182969 4.115751 -2.113367 63 1 0 -1.715894 4.418332 -0.403940 64 1 0 -0.529271 3.717277 -1.535547 65 6 0 -7.470577 -0.335883 -0.395110 66 6 0 -6.978938 1.773586 0.673287 67 6 0 -5.916071 2.182140 -0.385209 68 6 0 -5.893858 1.192961 -1.560205 69 6 0 -6.060247 -0.240196 -1.050608 70 1 0 -8.174595 -0.676373 -1.160699 71 1 0 -4.927316 2.200076 0.094699 72 1 0 -6.780251 1.407432 -2.168651 73 1 0 -5.977098 -0.957631 -1.875685 74 1 0 -6.516396 1.227618 1.499054 75 8 0 -7.959791 0.906719 0.053110 76 8 0 -7.633123 2.863237 1.198731 77 1 0 -7.702296 3.519002 0.480352 78 8 0 -6.239449 3.483903 -0.864677 79 1 0 -5.776730 3.590554 -1.712289 80 8 0 -4.788669 1.417032 -2.415292 81 1 0 -3.970283 1.237141 -1.910599 82 6 0 -7.444565 -1.388736 0.722557 83 8 0 -7.607067 -2.619719 0.195184 84 8 0 -7.265517 -1.170045 1.899398 85 1 0 1.145396 1.920232 1.609969 86 6 0 -7.550569 -3.709897 1.134851 87 1 0 -7.716623 -4.611901 0.546105 88 1 0 -6.573336 -3.743350 1.624651 89 1 0 -8.326177 -3.596356 1.895721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387965 0.0221523 0.0206136 Leave Link 202 at Thu Mar 27 07:20:14 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 7752.1774031428 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:20:14 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= 1.07D-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= 700 704 706 712 719 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:20:17 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:20:17 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.000840 -0.000824 0.000195 Rot= 1.000000 -0.000104 0.000029 0.000105 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.013450 0.011932 -0.001046 Rot= 0.999997 0.001762 -0.000297 -0.001572 Ang= 0.27 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 6.34D-02 Max alpha theta= 5.684 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:20:20 2014, MaxMem= 1048576000 cpu: 28.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.97162230572 DIIS: error= 9.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97162230572 IErMin= 1 ErrMin= 9.24D-05 ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 19.056 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=8.90D-04 OVMax= 5.40D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -2856.97161008205 Delta-E= 0.000012223667 Rises=F Damp=F DIIS: error= 6.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97162230572 IErMin= 2 ErrMin= 6.71D-05 ErrMax= 6.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D+00 0.670D+00 Coeff: 0.330D+00 0.670D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=5.71D-04 DE= 1.22D-05 OVMax= 5.15D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97136797937 Delta-E= 0.000242102684 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97136797937 IErMin= 1 ErrMin= 7.17D-05 ErrMax= 7.17D-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= 0.208 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=5.71D-04 DE= 2.42D-04 OVMax= 7.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -2856.97136945619 Delta-E= -0.000001476821 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97136945619 IErMin= 1 ErrMin= 7.17D-05 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.499D+00 0.501D+00 Coeff-En: 0.436D+00 0.564D+00 Coeff: 0.499D+00 0.501D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=7.00D-04 DE=-1.48D-06 OVMax= 7.20D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 9.74D-01 E= -2856.97137562620 Delta-E= -0.000006170016 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97137562620 IErMin= 3 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-02 0.290D+00 0.706D+00 Coeff: 0.381D-02 0.290D+00 0.706D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=2.30D-04 DE=-6.17D-06 OVMax= 3.25D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.25D-07 CP: 1.00D+00 9.91D-01 7.05D-01 E= -2856.97137676325 Delta-E= -0.000001137050 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97137676325 IErMin= 4 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 1.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-02 0.192D+00 0.489D+00 0.326D+00 Coeff: -0.648D-02 0.192D+00 0.489D+00 0.326D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=7.63D-05 DE=-1.14D-06 OVMax= 9.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 9.91D-01 7.19D-01 3.78D-01 E= -2856.97137690457 Delta-E= -0.000000141314 Rises=F Damp=F DIIS: error= 9.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97137690457 IErMin= 5 ErrMin= 9.17D-07 ErrMax= 9.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.791D-01 0.202D+00 0.149D+00 0.573D+00 Coeff: -0.300D-02 0.791D-01 0.202D+00 0.149D+00 0.573D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=7.13D-06 DE=-1.41D-07 OVMax= 8.86D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.84D-08 CP: 1.00D+00 9.91D-01 7.20D-01 3.92D-01 8.47D-01 E= -2856.97137690519 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97137690519 IErMin= 6 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-03 0.129D-01 0.333D-01 0.303D-01 0.333D+00 0.591D+00 Coeff: -0.630D-03 0.129D-01 0.333D-01 0.303D-01 0.333D+00 0.591D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=3.67D-06 DE=-6.18D-10 OVMax= 6.40D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 9.91D-01 7.20D-01 3.93D-01 8.91D-01 CP: 7.30D-01 E= -2856.97137690527 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97137690527 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-04-0.459D-03-0.102D-02 0.260D-02 0.133D+00 0.340D+00 Coeff-Com: 0.526D+00 Coeff: -0.717D-04-0.459D-03-0.102D-02 0.260D-02 0.133D+00 0.340D+00 Coeff: 0.526D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.42D-09 MaxDP=1.46D-06 DE=-8.73D-11 OVMax= 3.07D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.99D-09 CP: 1.00D+00 9.91D-01 7.20D-01 3.93D-01 9.01D-01 CP: 7.72D-01 5.98D-01 E= -2856.97137690543 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 5.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97137690543 IErMin= 8 ErrMin= 5.59D-08 ErrMax= 5.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-04-0.173D-02-0.435D-02-0.173D-02 0.468D-01 0.147D+00 Coeff-Com: 0.327D+00 0.487D+00 Coeff: 0.234D-04-0.173D-02-0.435D-02-0.173D-02 0.468D-01 0.147D+00 Coeff: 0.327D+00 0.487D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=4.31D-07 DE=-1.53D-10 OVMax= 8.98D-07 SCF Done: E(RB3LYP) = -2856.97137691 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0086 KE= 2.832492540962D+03 PE=-2.219438796420D+04 EE= 8.752746643193D+03 Leave Link 502 at Thu Mar 27 07:23:13 2014, MaxMem= 1048576000 cpu: 1378.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:23:14 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:23:14 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 Thu Mar 27 07:24:08 2014, MaxMem= 1048576000 cpu: 433.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.56211123D+00-9.85321877D-01-2.56889393D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499887 -0.000009652 0.000261724 2 6 -0.000485737 -0.000237703 -0.000775668 3 6 0.000051083 0.000273115 -0.000002422 4 6 -0.000140897 -0.000263526 -0.000238483 5 6 0.000250025 0.000155153 -0.000036736 6 1 0.000028195 -0.000036125 0.000241473 7 1 -0.000074885 -0.000032145 0.000095378 8 1 -0.000036747 -0.000061839 0.000000267 9 1 -0.000016642 0.000027463 -0.000100643 10 8 0.000381238 -0.000012917 0.000274020 11 8 0.000462016 0.000035284 0.000546905 12 8 0.000011847 0.000056363 0.000005828 13 1 0.000036368 -0.000081682 0.000077462 14 8 0.000064453 0.000243820 0.000120765 15 1 -0.000067086 -0.000002522 -0.000033723 16 6 0.000268294 0.000016625 -0.000685557 17 8 0.000519069 0.000163108 0.000268245 18 8 -0.000464018 -0.000405336 -0.000049480 19 6 -0.000264587 -0.000050285 0.000227150 20 1 0.000131779 0.000135001 -0.000059952 21 1 0.000018989 -0.000027157 0.000073909 22 1 -0.000066402 -0.000105615 0.000046862 23 6 0.000273794 0.000116533 0.000328487 24 6 0.000306591 0.000219358 -0.000379394 25 6 0.000043046 -0.000351355 0.000527288 26 6 0.000161978 -0.000151580 0.000567070 27 6 -0.000455897 -0.000069251 -0.000286146 28 1 0.000220737 0.000006584 0.000008643 29 1 -0.000004711 -0.000001349 0.000060295 30 1 0.000112602 -0.000000014 0.000057298 31 1 -0.000187770 -0.000091227 0.000227751 32 1 0.000035018 0.000077007 0.000079971 33 8 -0.000257257 -0.000531211 -0.000332989 34 8 -0.000546898 0.000113113 0.000597553 35 8 -0.000084623 0.000238833 -0.000641935 36 1 0.000132764 -0.000063800 0.000007610 37 8 -0.000282125 0.000440476 -0.000819466 38 1 0.000204759 -0.000091533 -0.000013355 39 6 -0.000028092 0.000441408 -0.000005457 40 8 0.000087007 0.000013864 0.000148576 41 8 -0.000256547 -0.000032345 -0.000071938 42 6 -0.000017470 0.000023177 0.000184292 43 6 -0.000210295 0.000224553 0.000256804 44 6 0.000163104 0.000274888 0.000086348 45 6 -0.000078384 -0.000284147 0.000327628 46 6 0.000161780 0.000168636 -0.000363134 47 1 0.000045799 -0.000059363 -0.000322318 48 1 -0.000097684 0.000000228 0.000014662 49 1 0.000107172 -0.000073247 -0.000086374 50 1 -0.000122639 0.000128836 0.000095696 51 1 -0.000008202 -0.000088256 0.000013825 52 8 0.000041812 0.000029187 0.000340567 53 8 0.000165550 -0.000604190 -0.000724522 54 8 -0.000155271 0.000068109 -0.000224721 55 1 -0.000166208 -0.000197924 0.000053232 56 8 0.000133380 0.000281901 -0.000321685 57 1 -0.000112027 -0.000292171 0.000194002 58 6 0.001081918 -0.000349539 -0.000218309 59 8 -0.000152369 0.000257392 0.000034666 60 8 -0.000360735 0.000138252 -0.000036702 61 6 -0.000032393 -0.000017161 0.000052562 62 1 0.000004813 0.000025937 -0.000058621 63 1 0.000003417 -0.000014575 0.000026464 64 1 0.000041403 0.000012684 -0.000034034 65 6 0.000155173 -0.000760939 0.000086677 66 6 0.000241579 0.000020869 0.000146964 67 6 0.000246245 0.000122913 -0.000120544 68 6 0.000004218 0.000155679 -0.000191528 69 6 -0.000043746 -0.000300129 0.000717660 70 1 0.000043843 0.000267396 0.000029266 71 1 -0.000121737 -0.000029554 -0.000086340 72 1 0.000079628 -0.000066942 0.000089831 73 1 0.000130265 -0.000050164 -0.000083056 74 1 -0.000042091 0.000053128 -0.000187963 75 8 -0.000473487 0.000804436 0.000420831 76 8 -0.000013868 0.000087675 -0.000237308 77 1 -0.000130245 -0.000003054 0.000125831 78 8 -0.000215556 0.000039497 -0.000038282 79 1 0.000176114 -0.000071594 0.000061983 80 8 -0.000185550 0.000272595 -0.000112360 81 1 -0.000154249 -0.000122068 0.000107067 82 6 0.000565087 -0.000963605 -0.001180136 83 8 -0.000141321 0.000650062 0.000534140 84 8 -0.000338514 0.000249809 0.000362672 85 1 0.000183098 0.000068469 -0.000102359 86 6 0.000087826 -0.000180568 0.000069597 87 1 0.000004481 -0.000026230 -0.000001783 88 1 -0.000038407 0.000036338 -0.000036142 89 1 -0.000036103 0.000029835 0.000017769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180136 RMS 0.000269480 Leave Link 716 at Thu Mar 27 07:24:08 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001306448 RMS 0.000178125 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 = .17812D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 24 26 25 28 27 29 ITU= 0 0 0 0 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 ITU= -1 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00917 0.00004 0.00225 0.00298 0.00329 Eigenvalues --- 0.00470 0.00552 0.00590 0.00695 0.00702 Eigenvalues --- 0.00773 0.00925 0.00962 0.01005 0.01086 Eigenvalues --- 0.01212 0.01274 0.01301 0.01326 0.01360 Eigenvalues --- 0.01391 0.01427 0.01432 0.01469 0.01497 Eigenvalues --- 0.01533 0.01548 0.01562 0.01633 0.01755 Eigenvalues --- 0.01785 0.01858 0.01916 0.02067 0.02120 Eigenvalues --- 0.02163 0.02224 0.02381 0.02487 0.02821 Eigenvalues --- 0.02910 0.02977 0.03144 0.03467 0.03597 Eigenvalues --- 0.03639 0.03860 0.03933 0.04242 0.04291 Eigenvalues --- 0.04417 0.04493 0.04590 0.04613 0.04623 Eigenvalues --- 0.04681 0.04791 0.04815 0.04942 0.05012 Eigenvalues --- 0.05067 0.05106 0.05172 0.05186 0.05320 Eigenvalues --- 0.05399 0.05592 0.05599 0.05641 0.05722 Eigenvalues --- 0.05948 0.05997 0.06042 0.06208 0.06368 Eigenvalues --- 0.06413 0.06559 0.06635 0.06736 0.06812 Eigenvalues --- 0.06844 0.06864 0.07033 0.07103 0.07199 Eigenvalues --- 0.07304 0.07388 0.07559 0.07743 0.07850 Eigenvalues --- 0.08008 0.08439 0.08900 0.09328 0.09394 Eigenvalues --- 0.09475 0.09696 0.10119 0.10234 0.10273 Eigenvalues --- 0.10447 0.10671 0.10720 0.10728 0.11295 Eigenvalues --- 0.11403 0.12114 0.12729 0.13449 0.13575 Eigenvalues --- 0.13901 0.15083 0.15195 0.15730 0.15802 Eigenvalues --- 0.15847 0.15915 0.15982 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16010 0.16015 0.16029 0.16058 0.16098 Eigenvalues --- 0.16189 0.16283 0.16500 0.16709 0.17060 Eigenvalues --- 0.17265 0.17652 0.17814 0.18181 0.18671 Eigenvalues --- 0.19152 0.19358 0.19466 0.19726 0.19836 Eigenvalues --- 0.20100 0.20228 0.20545 0.21185 0.21644 Eigenvalues --- 0.22248 0.22981 0.23694 0.23804 0.24341 Eigenvalues --- 0.24638 0.24945 0.24996 0.25000 0.25020 Eigenvalues --- 0.25248 0.25327 0.25663 0.25942 0.26004 Eigenvalues --- 0.26290 0.26615 0.26801 0.27002 0.27154 Eigenvalues --- 0.27510 0.27570 0.27611 0.27671 0.27753 Eigenvalues --- 0.28050 0.28311 0.28619 0.29963 0.30245 Eigenvalues --- 0.30326 0.30417 0.30519 0.30571 0.30595 Eigenvalues --- 0.30616 0.30665 0.30728 0.30816 0.30869 Eigenvalues --- 0.30926 0.30959 0.31063 0.31096 0.31113 Eigenvalues --- 0.31185 0.31268 0.31307 0.31491 0.31637 Eigenvalues --- 0.31699 0.31767 0.31838 0.31921 0.31926 Eigenvalues --- 0.31933 0.31955 0.32061 0.32441 0.32832 Eigenvalues --- 0.33423 0.33659 0.36698 0.37414 0.38079 Eigenvalues --- 0.38649 0.38915 0.40089 0.40365 0.40641 Eigenvalues --- 0.40743 0.40866 0.41011 0.41361 0.41691 Eigenvalues --- 0.41767 0.42606 0.42910 0.43033 0.43129 Eigenvalues --- 0.43156 0.43317 0.43491 0.43827 0.44316 Eigenvalues --- 0.44626 0.45694 0.47235 0.50259 0.51302 Eigenvalues --- 0.52408 0.52511 0.53046 0.53101 0.53358 Eigenvalues --- 0.53473 0.53612 0.53944 0.54101 0.54123 Eigenvalues --- 0.54207 0.54240 0.54571 0.61963 0.64987 Eigenvalues --- 0.71432 0.78489 0.88474 0.89785 0.90383 Eigenvalues --- 0.93737 Eigenvalue 1 is -9.17D-03 should be greater than 0.000000 Eigenvector: D106 D103 D72 D195 D100 1 -0.21466 -0.18071 -0.17978 0.17437 -0.17117 D107 D197 D199 D71 D108 1 -0.17021 0.16520 0.15928 -0.15287 -0.15209 RFO step: Lambda=-9.48405695D-03 EMin=-9.17182100D-03 I= 1 Eig= -9.17D-03 Dot1= 1.03D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.03D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.19D-05. Quartic linear search produced a step of 0.01890. Iteration 1 RMS(Cart)= 0.25206098 RMS(Int)= 0.00607671 Iteration 2 RMS(Cart)= 0.02679903 RMS(Int)= 0.00018627 Iteration 3 RMS(Cart)= 0.00022090 RMS(Int)= 0.00017983 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017983 ITry= 1 IFail=0 DXMaxC= 9.92D-01 DCOld= 1.00D+10 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53581 0.00023 0.00000 0.00286 0.00288 2.53869 R2 2.59066 -0.00030 0.00000 -0.00420 -0.00420 2.58646 R3 2.84604 0.00029 0.00001 0.01591 0.01592 2.86196 R4 2.88434 -0.00011 0.00000 -0.00001 -0.00005 2.88429 R5 2.07388 -0.00009 0.00000 0.00169 0.00169 2.07557 R6 2.71377 0.00001 0.00000 0.00359 0.00359 2.71736 R7 2.65020 -0.00046 0.00001 0.00666 0.00667 2.65687 R8 2.91099 -0.00012 0.00000 -0.00047 -0.00046 2.91054 R9 2.07380 0.00002 0.00000 0.00471 0.00471 2.07850 R10 2.68602 -0.00009 0.00000 -0.00335 -0.00335 2.68267 R11 2.83476 0.00020 0.00000 -0.00128 -0.00127 2.83349 R12 2.07044 -0.00012 0.00000 0.00257 0.00257 2.07301 R13 2.69990 0.00022 0.00001 0.01089 0.01090 2.71080 R14 2.04867 -0.00004 0.00000 0.00185 0.00185 2.05052 R15 2.72471 -0.00027 0.00001 -0.00242 -0.00242 2.72229 R16 1.83330 -0.00004 0.00000 0.00044 0.00044 1.83375 R17 1.83386 -0.00003 0.00000 -0.00078 -0.00078 1.83309 R18 2.54747 -0.00048 0.00001 0.00144 0.00145 2.54891 R19 2.28572 -0.00042 0.00000 0.00012 0.00012 2.28584 R20 2.72336 -0.00010 0.00000 -0.00165 -0.00164 2.72172 R21 2.06658 0.00015 0.00000 0.00480 0.00480 2.07138 R22 2.06313 -0.00002 0.00000 0.00393 0.00393 2.06706 R23 2.06240 0.00010 0.00000 0.00540 0.00540 2.06780 R24 2.88179 -0.00005 0.00000 0.00032 0.00001 2.88180 R25 2.07643 -0.00009 0.00000 -0.00074 -0.00074 2.07569 R26 2.70202 0.00030 -0.00001 -0.00739 -0.00729 2.69473 R27 2.89688 0.00038 0.00000 0.00771 0.00771 2.90460 R28 2.90370 0.00004 0.00001 0.00886 0.00902 2.91272 R29 2.07083 -0.00003 0.00000 0.00111 0.00110 2.07193 R30 2.66271 -0.00016 0.00000 -0.00697 -0.00668 2.65603 R31 2.70847 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2.90716 R50 2.07104 0.00004 0.00000 0.00349 0.00349 2.07453 R51 2.69112 0.00045 -0.00001 0.00102 0.00108 2.69221 R52 2.65120 -0.00017 0.00001 0.00220 0.00221 2.65341 R53 2.90827 0.00010 -0.00001 -0.00571 -0.00571 2.90256 R54 2.07713 0.00004 0.00000 0.00344 0.00344 2.08057 R55 2.68007 -0.00012 0.00001 0.00346 0.00347 2.68354 R56 2.97522 0.00020 -0.00002 -0.01000 -0.01009 2.96513 R57 2.06590 -0.00003 0.00000 0.00193 0.00193 2.06782 R58 2.69518 0.00010 0.00001 0.00622 0.00622 2.70140 R59 2.05522 0.00003 0.00000 0.00221 0.00221 2.05743 R60 2.72342 -0.00014 0.00000 -0.00408 -0.00408 2.71934 R61 1.84203 0.00012 0.00000 -0.00020 -0.00020 1.84183 R62 1.84820 -0.00034 0.00000 -0.00856 -0.00856 1.83964 R63 2.52226 0.00016 0.00000 0.00847 0.00848 2.53074 R64 2.29634 -0.00023 0.00000 -0.00473 -0.00474 2.29161 R65 2.73074 0.00002 0.00000 -0.00489 -0.00489 2.72585 R66 2.05804 0.00005 0.00000 0.00494 0.00494 2.06298 R67 2.06374 0.00002 0.00000 0.00418 0.00419 2.06792 R68 2.06359 0.00005 0.00000 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1.48784 -0.00017 -0.00002 0.00196 0.00201 1.48985 D143 -0.64334 0.00005 -0.00003 0.02222 0.02224 -0.62109 D144 -0.41472 0.00006 -0.00002 0.00355 0.00373 -0.41098 D145 -2.53309 0.00017 -0.00001 0.01381 0.01387 -2.51922 D146 1.66567 -0.00021 0.00000 0.00675 0.00688 1.67254 D147 -2.68564 0.00042 0.00004 0.05818 0.05816 -2.62748 D148 -0.58093 0.00012 0.00003 0.03042 0.03044 -0.55049 D149 1.44652 0.00050 0.00002 0.04297 0.04306 1.48958 D150 0.79286 0.00000 0.00006 -0.00003 -0.00009 0.79277 D151 2.87811 0.00004 0.00006 0.00622 0.00621 2.88432 D152 -1.38231 0.00002 0.00009 0.00520 0.00521 -1.37710 D153 2.86162 -0.00002 0.00005 -0.00970 -0.00972 2.85190 D154 -1.33632 0.00002 0.00005 -0.00345 -0.00342 -1.33974 D155 0.68645 -0.00001 0.00008 -0.00447 -0.00442 0.68203 D156 -1.34442 -0.00002 0.00006 -0.01288 -0.01289 -1.35731 D157 0.74083 0.00002 0.00006 -0.00663 -0.00660 0.73423 D158 2.76360 -0.00001 0.00009 -0.00765 -0.00759 2.75600 D159 0.84096 0.00005 0.00000 0.02907 0.02908 0.87003 D160 2.99099 0.00016 -0.00002 0.04317 0.04321 3.03421 D161 -1.25537 0.00020 -0.00001 0.04924 0.04917 -1.20620 D162 -2.07454 0.00010 -0.00009 -0.03191 -0.03207 -2.10660 D163 -0.03052 -0.00001 -0.00008 -0.02334 -0.02344 -0.05397 D164 2.07882 0.00001 -0.00008 -0.03726 -0.03735 2.04146 D165 2.15595 0.00000 -0.00010 -0.04325 -0.04339 2.11255 D166 -2.08323 -0.00010 -0.00008 -0.03468 -0.03477 -2.11799 D167 0.02611 -0.00008 -0.00008 -0.04860 -0.04868 -0.02256 D168 0.09928 0.00004 -0.00012 -0.04344 -0.04363 0.05565 D169 2.14330 -0.00006 -0.00010 -0.03487 -0.03501 2.10829 D170 -2.03055 -0.00005 -0.00010 -0.04879 -0.04892 -2.07947 D171 1.77545 -0.00003 -0.00003 0.00189 0.00178 1.77723 D172 -0.42599 -0.00003 -0.00001 0.00903 0.00910 -0.41689 D173 -2.50117 0.00000 -0.00001 0.00753 0.00751 -2.49366 D174 2.74621 0.00024 -0.00003 0.02088 0.02081 2.76702 D175 -1.48200 0.00011 -0.00002 0.03089 0.03090 -1.45110 D176 0.66656 0.00017 -0.00003 0.01912 0.01909 0.68565 D177 3.10234 -0.00016 0.00005 -0.00340 -0.00336 3.09898 D178 0.01611 0.00012 -0.00005 -0.00860 -0.00864 0.00747 D179 3.13854 -0.00001 0.00000 0.00025 0.00025 3.13879 D180 -1.05572 0.00002 0.00000 -0.00036 -0.00037 -1.05609 D181 1.05313 0.00000 0.00000 -0.00076 -0.00077 1.05236 D182 -2.55591 0.00014 0.00000 0.01272 0.01269 -2.54322 D183 1.61202 -0.00021 0.00000 -0.00874 -0.00875 1.60328 D184 -0.49250 -0.00004 0.00000 0.00092 0.00091 -0.49159 D185 1.68841 0.00031 -0.00001 0.02759 0.02760 1.71601 D186 -0.42684 -0.00003 0.00000 0.00613 0.00617 -0.42067 D187 -2.53136 0.00013 -0.00001 0.01579 0.01583 -2.51553 D188 -0.51193 0.00022 -0.00002 0.01692 0.01692 -0.49501 D189 -2.62718 -0.00012 -0.00001 -0.00455 -0.00452 -2.63169 D190 1.55148 0.00004 -0.00001 0.00512 0.00514 1.55663 D191 -0.69329 0.00018 0.00000 0.01603 0.01602 -0.67727 D192 -2.75261 0.00026 0.00000 0.02611 0.02611 -2.72650 D193 1.48048 0.00024 0.00000 0.01578 0.01587 1.49634 D194 -1.44389 -0.00012 0.00007 0.00506 0.00511 -1.43878 D195 1.66106 0.00018 0.00005 0.10462 0.10467 1.76573 D196 0.60032 -0.00006 0.00006 -0.00044 -0.00043 0.59990 D197 -2.57791 0.00024 0.00004 0.09912 0.09914 -2.47878 D198 2.62971 -0.00014 0.00007 -0.00400 -0.00389 2.62582 D199 -0.54852 0.00016 0.00005 0.09557 0.09567 -0.45285 D200 1.71056 -0.00004 0.00000 -0.00078 -0.00080 1.70976 D201 -0.39234 -0.00004 0.00000 0.00055 0.00054 -0.39179 D202 -2.47137 -0.00005 0.00000 0.00359 0.00357 -2.46779 D203 -0.36711 -0.00007 -0.00001 0.00012 0.00016 -0.36694 D204 -2.47000 -0.00007 0.00000 0.00146 0.00151 -2.46849 D205 1.73415 -0.00008 0.00000 0.00449 0.00454 1.73869 D206 -2.46448 0.00005 -0.00002 -0.00149 -0.00151 -2.46599 D207 1.71581 0.00005 -0.00001 -0.00015 -0.00017 1.71564 D208 -0.36322 0.00004 -0.00001 0.00288 0.00286 -0.36036 D209 1.13094 -0.00007 0.00000 -0.01752 -0.01757 1.11338 D210 -0.97632 0.00000 0.00000 -0.01420 -0.01420 -0.99052 D211 -3.01505 -0.00003 0.00000 -0.01113 -0.01117 -3.02622 D212 0.59067 0.00001 0.00003 0.02850 0.02850 0.61917 D213 2.72793 0.00004 0.00002 0.02300 0.02302 2.75095 D214 -1.51471 0.00010 0.00003 0.01678 0.01684 -1.49787 D215 -0.69337 -0.00004 0.00001 0.01015 0.01018 -0.68319 D216 1.31364 -0.00001 0.00001 0.00288 0.00293 1.31657 D217 -2.96763 -0.00011 0.00001 -0.00184 -0.00176 -2.96939 D218 1.40360 -0.00002 0.00001 0.00680 0.00680 1.41040 D219 -2.87257 0.00001 0.00001 -0.00047 -0.00046 -2.87302 D220 -0.87066 -0.00009 0.00001 -0.00519 -0.00515 -0.87580 D221 -2.78198 -0.00003 0.00001 0.00371 0.00371 -2.77827 D222 -0.77497 0.00000 0.00001 -0.00357 -0.00355 -0.77851 D223 1.22694 -0.00010 0.00001 -0.00828 -0.00824 1.21871 D224 -2.80475 -0.00008 0.00003 -0.00946 -0.00943 -2.81418 D225 -0.68554 -0.00007 0.00003 -0.00857 -0.00854 -0.69408 D226 1.40895 -0.00010 0.00003 -0.00807 -0.00802 1.40093 D227 -0.94526 0.00007 -0.00001 -0.03245 -0.03253 -0.97780 D228 1.11044 0.00001 -0.00001 -0.01775 -0.01779 1.09265 D229 -3.07431 0.00005 -0.00001 -0.01767 -0.01771 -3.09202 D230 -2.95669 0.00002 -0.00002 -0.03412 -0.03413 -2.99082 D231 -0.90099 -0.00004 -0.00002 -0.01942 -0.01939 -0.92038 D232 1.19745 0.00000 -0.00002 -0.01934 -0.01931 1.17814 D233 1.29188 0.00004 -0.00002 -0.03031 -0.03029 1.26159 D234 -2.93560 -0.00002 -0.00002 -0.01560 -0.01555 -2.95115 D235 -0.83716 0.00002 -0.00001 -0.01552 -0.01547 -0.85264 D236 1.12504 0.00018 -0.00002 -0.01506 -0.01513 1.10990 D237 -1.09898 -0.00006 -0.00002 -0.03196 -0.03194 -1.13092 D238 3.14083 0.00003 -0.00001 -0.01984 -0.01983 3.12100 D239 3.10160 0.00011 -0.00002 0.03406 0.03393 3.13553 D240 -0.00408 -0.00018 -0.00001 -0.06360 -0.06349 -0.06758 D241 3.12451 0.00001 0.00001 0.00845 0.00845 3.13297 D242 -1.07001 0.00002 0.00000 0.00722 0.00723 -1.06279 D243 1.03560 0.00000 0.00001 0.00682 0.00682 1.04242 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.991745 0.001800 NO RMS Displacement 0.265567 0.001200 NO Predicted change in Energy=-2.684869D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:24:09 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.850854 -0.328254 0.190555 2 6 0 5.710481 0.679078 0.446597 3 6 0 6.269449 1.946318 -0.194692 4 6 0 7.725284 2.155899 0.262257 5 6 0 8.474404 0.857360 0.291894 6 1 0 5.668664 2.797986 0.156721 7 1 0 8.181249 2.838230 -0.465690 8 1 0 9.554025 0.864833 0.400439 9 1 0 5.704286 0.778022 1.540455 10 8 0 6.492939 -0.479281 0.109392 11 8 0 4.410941 0.440751 -0.034146 12 8 0 6.271288 1.825202 -1.609124 13 1 0 5.343533 1.759734 -1.885919 14 8 0 7.774649 2.844272 1.519825 15 1 0 7.756141 2.175667 2.222376 16 6 0 8.624180 -1.630371 0.179672 17 8 0 8.215103 -2.629186 -0.629251 18 8 0 9.600874 -1.786735 0.875939 19 6 0 7.313405 -2.389401 -1.726442 20 1 0 7.421326 -1.366786 -2.106060 21 1 0 7.609990 -3.101738 -2.501749 22 1 0 6.278653 -2.574877 -1.422747 23 6 0 2.441289 -0.009154 1.298371 24 6 0 1.167221 -0.465068 -0.737365 25 6 0 1.824246 -1.851552 -0.589980 26 6 0 3.344933 -1.730332 -0.347677 27 6 0 3.704842 -0.594360 0.676642 28 1 0 1.968379 -0.785466 1.914972 29 1 0 1.700502 -2.380886 -1.545714 30 1 0 3.651803 -2.694378 0.081755 31 1 0 4.362696 -0.981012 1.460278 32 1 0 1.490653 -0.025820 -1.688464 33 8 0 1.524926 0.420476 0.293810 34 8 0 -0.263381 -0.519295 -0.841615 35 8 0 1.259292 -2.607207 0.474372 36 1 0 0.460753 -3.054348 0.129852 37 8 0 3.982679 -1.512419 -1.593558 38 1 0 4.455753 -0.661351 -1.520899 39 6 0 2.731315 1.211220 2.186673 40 8 0 1.868403 2.233152 2.090594 41 8 0 3.657419 1.207440 2.965878 42 6 0 -2.136199 0.541172 0.175029 43 6 0 -3.848350 -1.010290 -0.473289 44 6 0 -3.237056 -1.873318 0.643932 45 6 0 -1.703104 -1.926213 0.585769 46 6 0 -1.046009 -0.519719 0.357713 47 1 0 -2.678606 0.656481 1.121926 48 1 0 -3.613033 -2.898460 0.502852 49 1 0 -1.370814 -2.325575 1.548817 50 1 0 -0.428486 -0.245082 1.211294 51 1 0 -3.961377 -1.602963 -1.390409 52 8 0 -3.043740 0.106384 -0.841093 53 8 0 -5.105536 -0.608647 0.006015 54 8 0 -3.590608 -1.387964 1.930800 55 1 0 -4.556603 -1.258645 1.939693 56 8 0 -1.285583 -2.848932 -0.423089 57 1 0 -1.024940 -2.304685 -1.186997 58 6 0 -1.526039 1.905147 -0.160519 59 8 0 -2.151516 2.523294 -1.170546 60 8 0 -0.607290 2.390026 0.465061 61 6 0 -1.655190 3.837959 -1.496127 62 1 0 -2.271174 4.181102 -2.329544 63 1 0 -1.758353 4.504539 -0.634432 64 1 0 -0.601912 3.782548 -1.788629 65 6 0 -7.519895 -0.481545 -0.159839 66 6 0 -7.097000 1.738842 0.694072 67 6 0 -6.139747 2.123179 -0.466537 68 6 0 -6.125203 1.035984 -1.550891 69 6 0 -6.167436 -0.362356 -0.933380 70 1 0 -8.260717 -0.905917 -0.849639 71 1 0 -5.125846 2.248210 -0.059949 72 1 0 -7.064159 1.137284 -2.112797 73 1 0 -6.105387 -1.125749 -1.719669 74 1 0 -6.535546 1.299409 1.524482 75 8 0 -8.054358 0.758470 0.235789 76 8 0 -7.794744 2.823183 1.176925 77 1 0 -7.981362 3.394289 0.409814 78 8 0 -6.578934 3.355590 -1.029616 79 1 0 -6.168924 3.413106 -1.910618 80 8 0 -5.091337 1.271771 -2.496106 81 1 0 -4.244712 1.205090 -2.011542 82 6 0 -7.335654 -1.453138 1.013543 83 8 0 -7.459392 -2.720076 0.582645 84 8 0 -7.172597 -1.143925 2.172467 85 1 0 1.226224 2.102226 1.355665 86 6 0 -7.299508 -3.738118 1.590242 87 1 0 -7.439135 -4.688553 1.070914 88 1 0 -6.298406 -3.680067 2.030439 89 1 0 -8.046089 -3.614832 2.381048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1382659 0.0217899 0.0203820 Leave Link 202 at Thu Mar 27 07:24:09 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7726.2357089685 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:24:09 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 705 705 705 705 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:24:11 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:24:11 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.011804 -0.009062 -0.001793 Rot= 0.999998 -0.001196 0.000575 0.001133 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= -2856.85945930510 Leave Link 401 at Thu Mar 27 07:24:17 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.78043192392 DIIS: error= 4.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.78043192392 IErMin= 1 ErrMin= 4.37D-03 ErrMax= 4.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.03D-01 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.37D-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=6.16D-04 MaxDP=2.79D-02 OVMax= 4.49D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.15D-04 CP: 9.98D-01 E= -2856.96451265211 Delta-E= -0.184080728197 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96451265211 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 1.03D-01 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.450D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.445D-01 0.104D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=1.09D-02 DE=-1.84D-01 OVMax= 1.14D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.28D-04 CP: 9.97D-01 1.06D+00 E= -2856.96376941808 Delta-E= 0.000743234035 Rises=F Damp=F DIIS: error= 2.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96451265211 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 2.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-03 BMatP= 2.40D-03 IDIUse=3 WtCom= 1.74D-01 WtEn= 8.26D-01 Coeff-Com: -0.471D-01 0.646D+00 0.401D+00 Coeff-En: 0.000D+00 0.570D+00 0.430D+00 Coeff: -0.820D-02 0.583D+00 0.425D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.71D-05 MaxDP=8.75D-03 DE= 7.43D-04 OVMax= 1.07D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.65D-05 CP: 9.98D-01 1.08D+00 3.88D-01 E= -2856.96713255484 Delta-E= -0.003363136757 Rises=F Damp=F DIIS: error= 8.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96713255484 IErMin= 4 ErrMin= 8.57D-04 ErrMax= 8.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-04 BMatP= 2.40D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.57D-03 Coeff-Com: -0.202D-01 0.236D+00 0.259D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.384D-01 0.962D+00 Coeff: -0.201D-01 0.234D+00 0.257D+00 0.529D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=3.94D-03 DE=-3.36D-03 OVMax= 5.20D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.56D-05 CP: 9.97D-01 1.09D+00 4.87D-01 6.31D-01 E= -2856.96737376918 Delta-E= -0.000241214340 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96737376918 IErMin= 5 ErrMin= 4.01D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-05 BMatP= 3.77D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: -0.592D-02 0.525D-01 0.111D+00 0.375D+00 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.134D+00 0.866D+00 Coeff: -0.590D-02 0.523D-01 0.110D+00 0.374D+00 0.469D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.57D-06 MaxDP=1.13D-03 DE=-2.41D-04 OVMax= 1.66D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.24D-06 CP: 9.97D-01 1.09D+00 4.90D-01 7.32D-01 5.85D-01 E= -2856.96742133317 Delta-E= -0.000047563997 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96742133317 IErMin= 6 ErrMin= 4.41D-05 ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 6.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-03 0.296D-03 0.238D-01 0.115D+00 0.207D+00 0.655D+00 Coeff: -0.684D-03 0.296D-03 0.238D-01 0.115D+00 0.207D+00 0.655D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.47D-04 DE=-4.76D-05 OVMax= 2.34D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96729111798 Delta-E= 0.000130215192 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96729111798 IErMin= 1 ErrMin= 6.83D-05 ErrMax= 6.83D-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= 0.208 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.47D-04 DE= 1.30D-04 OVMax= 2.46D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.96729722337 Delta-E= -0.000006105387 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96729722337 IErMin= 2 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-07 BMatP= 7.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D+00 0.859D+00 Coeff: 0.141D+00 0.859D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.90D-04 DE=-6.11D-06 OVMax= 3.21D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 1.00D+00 E= -2856.96729650164 Delta-E= 0.000000721731 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96729722337 IErMin= 2 ErrMin= 1.85D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 8.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.594D+00 0.409D+00 Coeff: -0.275D-02 0.594D+00 0.409D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.23D-04 DE= 7.22D-07 OVMax= 2.32D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.50D-07 CP: 1.00D+00 1.01D+00 4.20D-01 E= -2856.96729786031 Delta-E= -0.000001358676 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96729786031 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-08 BMatP= 8.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.361D+00 0.266D+00 0.378D+00 Coeff: -0.589D-02 0.361D+00 0.266D+00 0.378D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=3.28D-05 DE=-1.36D-06 OVMax= 4.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.01D+00 4.28D-01 4.81D-01 E= -2856.96729790730 Delta-E= -0.000000046990 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96729790730 IErMin= 5 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 5.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.160D+00 0.119D+00 0.202D+00 0.522D+00 Coeff: -0.295D-02 0.160D+00 0.119D+00 0.202D+00 0.522D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=4.86D-06 DE=-4.70D-08 OVMax= 5.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.01D+00 4.28D-01 4.93D-01 8.23D-01 E= -2856.96729790823 Delta-E= -0.000000000926 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96729790823 IErMin= 6 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-03 0.147D-01 0.117D-01 0.340D-01 0.273D+00 0.667D+00 Coeff: -0.415D-03 0.147D-01 0.117D-01 0.340D-01 0.273D+00 0.667D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.66D-06 DE=-9.26D-10 OVMax= 2.72D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.01D+00 4.29D-01 5.01D-01 8.77D-01 CP: 7.91D-01 E= -2856.96729790821 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96729790823 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-04-0.254D-02-0.155D-02 0.551D-02 0.119D+00 0.377D+00 Coeff-Com: 0.502D+00 Coeff: -0.395D-04-0.254D-02-0.155D-02 0.551D-02 0.119D+00 0.377D+00 Coeff: 0.502D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.34D-09 MaxDP=6.88D-07 DE= 2.18D-11 OVMax= 1.55D-06 SCF Done: E(RB3LYP) = -2856.96729791 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0087 KE= 2.832395909716D+03 PE=-2.214244191711D+04 EE= 8.726843000522D+03 Leave Link 502 at Thu Mar 27 07:27:26 2014, MaxMem= 1048576000 cpu: 1504.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:27:26 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:27:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:28:20 2014, MaxMem= 1048576000 cpu: 426.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.42105471D+00-8.33753254D-01-2.68537632D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002365538 -0.001395458 0.000772212 2 6 0.002848599 0.000662264 0.001786186 3 6 -0.001545195 -0.002289306 0.000728079 4 6 0.000241844 0.003090611 0.001572893 5 6 0.000073119 -0.001930014 0.000435229 6 1 0.001139971 -0.000267265 -0.001668748 7 1 -0.000221036 -0.000547605 0.000886845 8 1 -0.000780272 0.000245921 -0.000169850 9 1 -0.000913864 0.000180473 -0.000416331 10 8 -0.001801720 0.001171235 -0.000541473 11 8 0.004208837 0.005367217 0.005545519 12 8 -0.001264567 0.000605357 -0.000754277 13 1 0.000274474 0.000613453 -0.000804921 14 8 -0.000017578 -0.001625980 -0.002967466 15 1 -0.000003328 -0.000181800 0.000544577 16 6 0.001050461 -0.000420743 -0.000763422 17 8 -0.001185040 0.002842655 0.001171640 18 8 -0.000857588 0.002040077 0.000853741 19 6 -0.000092884 -0.001266292 -0.001544919 20 1 -0.001707275 -0.002324360 -0.000322463 21 1 -0.000402463 0.000898930 0.000653855 22 1 0.001969250 0.001912140 -0.001728392 23 6 -0.001508862 -0.000856720 -0.000489314 24 6 0.001703805 -0.003368746 0.001127203 25 6 -0.003717645 -0.004044693 0.000450964 26 6 -0.001443833 0.001094902 -0.000961107 27 6 0.001853079 -0.002899813 -0.000368819 28 1 0.001926095 -0.000136263 0.001637448 29 1 0.000534017 0.001238251 0.000463233 30 1 0.000919530 0.001516880 -0.002560572 31 1 -0.003705702 -0.000205753 -0.000363165 32 1 -0.002176828 -0.000269194 0.000095243 33 8 0.001362227 0.004078438 -0.002945199 34 8 0.002456433 -0.001074774 -0.002593879 35 8 0.006393109 0.002914020 0.001668889 36 1 -0.002735906 0.002101245 0.001342414 37 8 -0.001312658 -0.002563148 -0.000613386 38 1 -0.000071296 -0.002837438 0.001607770 39 6 -0.006062012 0.002268015 -0.000117749 40 8 0.005001668 -0.002941682 -0.001358434 41 8 0.000399207 0.000226471 -0.000448476 42 6 -0.000539083 0.001666247 0.001544122 43 6 -0.001653570 -0.000351574 -0.002878031 44 6 -0.002113872 -0.002976541 0.003864623 45 6 0.001291227 -0.002031974 0.000448408 46 6 0.000900698 0.001519153 0.002581807 47 1 0.001187788 0.000612555 0.001138836 48 1 0.001155690 0.000641217 -0.000139861 49 1 -0.000031917 -0.000094427 -0.001301767 50 1 -0.000075737 0.000063131 -0.000603483 51 1 -0.000067353 0.002300113 -0.000205133 52 8 0.000256121 0.000771710 -0.001689167 53 8 -0.001215068 0.002873420 0.000387457 54 8 0.003055454 -0.000328996 -0.000351371 55 1 0.000957945 0.001539251 -0.000125971 56 8 -0.004034032 -0.002242071 0.000462773 57 1 0.000158304 0.002728450 -0.002145178 58 6 -0.005999067 -0.001815101 -0.004212605 59 8 0.000079101 -0.002109235 0.002003623 60 8 0.000767669 -0.000050060 0.001723740 61 6 0.000481325 0.002001707 -0.000867315 62 1 0.000864828 -0.000609802 0.001207672 63 1 0.000238367 -0.000664410 -0.001122110 64 1 -0.001450202 0.000118320 0.000375667 65 6 0.004286912 -0.001214660 -0.004943422 66 6 0.000500686 0.000095978 0.003620768 67 6 -0.000463826 -0.000623007 0.000348909 68 6 -0.001065567 0.002571955 -0.002772286 69 6 0.000636120 -0.000510236 -0.002275111 70 1 0.001878148 -0.000982337 0.002188662 71 1 0.000132689 -0.000711081 0.000109474 72 1 0.001679095 0.000495962 0.000504492 73 1 -0.001712356 0.000365214 0.000121259 74 1 -0.000490123 0.000763544 -0.000301978 75 8 0.000113207 0.000107194 -0.000465477 76 8 0.001022278 -0.000641634 -0.000302755 77 1 0.000044367 0.000679401 -0.000105226 78 8 0.000063705 -0.000849519 -0.001629036 79 1 -0.000659823 0.000312006 0.001305412 80 8 -0.000815821 -0.001933880 0.003806631 81 1 0.001829419 -0.000344564 -0.001578574 82 6 -0.013254307 0.001796208 0.003128886 83 8 0.002985826 -0.003424017 -0.001956324 84 8 0.005390891 0.001212308 -0.000308821 85 1 0.000094325 -0.002461325 0.002688945 86 6 0.000198059 -0.000738532 0.000374239 87 1 0.000326271 0.001300923 0.000685620 88 1 -0.001070975 -0.000608543 -0.000057232 89 1 0.000942469 0.000160053 -0.001125367 ------------------------------------------------------------------- Cartesian Forces: Max 0.013254307 RMS 0.002033760 Leave Link 716 at Thu Mar 27 07:28:20 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011548152 RMS 0.001805057 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 = .18051D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 26 25 28 27 30 29 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 ITU= 0 -1 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89775. Iteration 1 RMS(Cart)= 0.22881534 RMS(Int)= 0.00510843 Iteration 2 RMS(Cart)= 0.02095577 RMS(Int)= 0.00002951 Iteration 3 RMS(Cart)= 0.00012782 RMS(Int)= 0.00001649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001649 ITry= 1 IFail=0 DXMaxC= 8.86D-01 DCOld= 1.00D+10 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53869 -0.00210 -0.00258 0.00000 -0.00258 2.53610 R2 2.58646 0.00082 0.00377 0.00000 0.00377 2.59023 R3 2.86196 -0.00378 -0.01429 0.00000 -0.01429 2.84766 R4 2.88429 -0.00005 0.00004 0.00000 0.00005 2.88434 R5 2.07557 -0.00039 -0.00152 0.00000 -0.00152 2.07405 R6 2.71736 -0.00102 -0.00322 0.00000 -0.00322 2.71414 R7 2.65687 -0.00120 -0.00599 0.00000 -0.00599 2.65088 R8 2.91054 -0.00004 0.00041 0.00000 0.00041 2.91095 R9 2.07850 -0.00136 -0.00423 0.00000 -0.00423 2.07428 R10 2.68267 0.00145 0.00300 0.00000 0.00300 2.68568 R11 2.83349 -0.00068 0.00114 0.00000 0.00114 2.83463 R12 2.07301 -0.00102 -0.00231 0.00000 -0.00231 2.07070 R13 2.71080 -0.00299 -0.00978 0.00000 -0.00978 2.70102 R14 2.05052 -0.00079 -0.00166 0.00000 -0.00166 2.04886 R15 2.72229 0.00533 0.00217 0.00000 0.00217 2.72446 R16 1.83375 -0.00007 -0.00040 0.00000 -0.00040 1.83335 R17 1.83309 0.00052 0.00070 0.00000 0.00070 1.83378 R18 2.54891 -0.00003 -0.00130 0.00000 -0.00130 2.54761 R19 2.28584 -0.00046 -0.00011 0.00000 -0.00011 2.28573 R20 2.72172 0.00226 0.00148 0.00000 0.00148 2.72320 R21 2.07138 -0.00223 -0.00431 0.00000 -0.00431 2.06707 R22 2.06706 -0.00116 -0.00353 0.00000 -0.00353 2.06353 R23 2.06780 -0.00267 -0.00485 0.00000 -0.00485 2.06295 R24 2.88180 -0.00166 -0.00001 0.00000 0.00002 2.88182 R25 2.07569 0.00019 0.00067 0.00000 0.00067 2.07636 R26 2.69473 0.00204 0.00655 0.00000 0.00654 2.70127 R27 2.90460 -0.00198 -0.00692 0.00000 -0.00692 2.89767 R28 2.91272 -0.00120 -0.00810 0.00000 -0.00811 2.90461 R29 2.07193 -0.00083 -0.00099 0.00000 -0.00099 2.07094 R30 2.65603 0.00109 0.00599 0.00000 0.00596 2.66200 R31 2.71255 0.00114 -0.00366 0.00000 -0.00366 2.70889 R32 2.91893 0.00031 0.00566 0.00000 0.00566 2.92459 R33 2.07778 -0.00106 -0.00316 0.00000 -0.00316 2.07462 R34 2.68782 -0.00186 -0.00172 0.00000 -0.00172 2.68611 R35 2.96946 0.00357 -0.00249 0.00000 -0.00246 2.96699 R36 2.07695 -0.00207 -0.00486 0.00000 -0.00486 2.07209 R37 2.67677 -0.00233 -0.00514 0.00000 -0.00514 2.67163 R38 2.06695 -0.00242 -0.00531 0.00000 -0.00531 2.06164 R39 2.70627 0.00050 0.00754 0.00000 0.00754 2.71380 R40 1.84797 0.00080 0.00272 0.00000 0.00272 1.85069 R41 1.84517 -0.00239 -0.00318 0.00000 -0.00318 1.84198 R42 2.53406 -0.00749 -0.01447 0.00000 -0.01447 2.51959 R43 2.28715 0.00002 0.00274 0.00000 0.00274 2.28988 R44 1.86084 -0.00174 -0.00199 0.00000 -0.00199 1.85884 R45 2.89528 0.00272 0.00161 0.00000 0.00161 2.89689 R46 2.07364 0.00046 0.00145 0.00000 0.00145 2.07509 R47 2.70249 -0.00095 -0.00136 0.00000 -0.00136 2.70113 R48 2.89401 -0.00459 -0.01709 0.00000 -0.01709 2.87691 R49 2.90716 0.00404 0.01265 0.00000 0.01265 2.91981 R50 2.07453 -0.00106 -0.00313 0.00000 -0.00313 2.07139 R51 2.69221 -0.00286 -0.00097 0.00000 -0.00098 2.69123 R52 2.65341 -0.00153 -0.00198 0.00000 -0.00198 2.65143 R53 2.90256 -0.00050 0.00513 0.00000 0.00513 2.90769 R54 2.08057 -0.00097 -0.00309 0.00000 -0.00309 2.07748 R55 2.68354 -0.00102 -0.00311 0.00000 -0.00311 2.68043 R56 2.96513 0.00278 0.00906 0.00000 0.00906 2.97419 R57 2.06782 -0.00112 -0.00173 0.00000 -0.00173 2.06609 R58 2.70140 -0.00026 -0.00558 0.00000 -0.00558 2.69582 R59 2.05743 -0.00050 -0.00198 0.00000 -0.00198 2.05544 R60 2.71934 -0.00124 0.00366 0.00000 0.00366 2.72300 R61 1.84183 -0.00075 0.00018 0.00000 0.00018 1.84201 R62 1.83964 0.00325 0.00768 0.00000 0.00768 1.84732 R63 2.53074 -0.00189 -0.00761 0.00000 -0.00761 2.52313 R64 2.29161 0.00145 0.00425 0.00000 0.00425 2.29586 R65 2.72585 0.00091 0.00439 0.00000 0.00439 2.73024 R66 2.06298 -0.00160 -0.00443 0.00000 -0.00443 2.05855 R67 2.06792 -0.00131 -0.00376 0.00000 -0.00376 2.06417 R68 2.06839 -0.00150 -0.00431 0.00000 -0.00431 2.06408 R69 2.95289 -0.00203 -0.00753 0.00000 -0.00753 2.94535 R70 2.07417 -0.00226 -0.00544 0.00000 -0.00544 2.06873 R71 2.65895 0.00124 0.00270 0.00000 0.00270 2.66165 R72 2.89983 0.00021 0.00198 0.00000 0.00198 2.90181 R73 2.93429 0.00037 0.00325 0.00000 0.00325 2.93754 R74 2.06829 -0.00079 -0.00310 0.00000 -0.00310 2.06519 R75 2.73043 0.00146 0.00613 0.00000 0.00614 2.73657 R76 2.60192 -0.00065 -0.00271 0.00000 -0.00271 2.59921 R77 2.90184 -0.00055 0.00086 0.00000 0.00086 2.90270 R78 2.07779 0.00008 -0.00052 0.00000 -0.00052 2.07727 R79 2.69164 -0.00015 0.00016 0.00000 0.00016 2.69180 R80 2.88977 -0.00156 0.00158 0.00000 0.00158 2.89136 R81 2.07667 -0.00165 -0.00444 0.00000 -0.00444 2.07223 R82 2.68441 -0.00112 -0.00902 0.00000 -0.00902 2.67539 R83 2.07429 -0.00044 -0.00193 0.00000 -0.00193 2.07236 R84 1.84134 0.00047 0.00125 0.00000 0.00125 1.84259 R85 1.83953 -0.00144 -0.00319 0.00000 -0.00319 1.83634 R86 1.84771 0.00083 0.00070 0.00000 0.00070 1.84841 R87 2.53964 0.00347 0.00865 0.00000 0.00865 2.54829 R88 2.28751 0.00074 -0.00033 0.00000 -0.00033 2.28718 R89 2.72358 -0.00013 -0.00151 0.00000 -0.00151 2.72207 R90 2.06363 -0.00150 -0.00367 0.00000 -0.00367 2.05996 R91 2.06953 -0.00104 -0.00259 0.00000 -0.00259 2.06694 R92 2.06833 -0.00144 -0.00355 0.00000 -0.00355 2.06478 A1 2.16802 0.00036 0.00048 0.00000 0.00048 2.16851 A2 2.12037 -0.00158 0.00068 0.00000 0.00068 2.12104 A3 1.99468 0.00121 -0.00110 0.00000 -0.00111 1.99357 A4 1.92380 0.00054 0.01441 0.00000 0.01440 1.93820 A5 1.95090 -0.00016 -0.01052 0.00000 -0.01050 1.94041 A6 1.91302 -0.00235 -0.01626 0.00000 -0.01626 1.89676 A7 1.88513 0.00082 0.00968 0.00000 0.00967 1.89480 A8 1.92900 0.00012 0.00279 0.00000 0.00279 1.93179 A9 1.86108 0.00109 -0.00051 0.00000 -0.00049 1.86059 A10 1.91186 -0.00073 -0.00340 0.00000 -0.00338 1.90848 A11 1.88453 0.00062 0.01150 0.00000 0.01150 1.89603 A12 1.92652 0.00096 0.00199 0.00000 0.00199 1.92851 A13 1.89246 -0.00057 -0.00219 0.00000 -0.00219 1.89027 A14 1.88177 0.00066 0.00424 0.00000 0.00423 1.88600 A15 1.96611 -0.00099 -0.01229 0.00000 -0.01229 1.95383 A16 1.93935 -0.00001 -0.00704 0.00000 -0.00704 1.93231 A17 1.85527 0.00025 0.00582 0.00000 0.00582 1.86109 A18 1.93683 0.00000 -0.00010 0.00000 -0.00010 1.93673 A19 1.92210 -0.00005 -0.00064 0.00000 -0.00065 1.92146 A20 1.96174 -0.00015 0.00043 0.00000 0.00044 1.96218 A21 1.84311 -0.00002 0.00232 0.00000 0.00232 1.84543 A22 2.13048 0.00007 0.00032 0.00000 0.00033 2.13081 A23 2.06626 0.00022 0.00182 0.00000 0.00182 2.06808 A24 2.08645 -0.00029 -0.00215 0.00000 -0.00216 2.08429 A25 2.02313 -0.00079 -0.00726 0.00000 -0.00725 2.01587 A26 1.98902 0.01155 0.03458 0.00000 0.03458 2.02360 A27 1.86369 0.00148 0.00350 0.00000 0.00350 1.86719 A28 1.87918 0.00045 0.00506 0.00000 0.00506 1.88424 A29 2.07844 0.00083 -0.00816 0.00000 -0.00816 2.07028 A30 2.11683 -0.00302 -0.00256 0.00000 -0.00255 2.11427 A31 2.08790 0.00220 0.01073 0.00000 0.01073 2.09863 A32 2.12170 0.00573 0.01045 0.00000 0.01045 2.13215 A33 1.93640 0.00217 0.00840 0.00000 0.00840 1.94480 A34 1.83567 -0.00017 0.00170 0.00000 0.00170 1.83737 A35 1.93091 0.00160 0.00194 0.00000 0.00194 1.93285 A36 1.91281 -0.00096 -0.00169 0.00000 -0.00169 1.91112 A37 1.92555 -0.00226 -0.01121 0.00000 -0.01121 1.91434 A38 1.92062 -0.00029 0.00149 0.00000 0.00149 1.92211 A39 1.89060 0.00004 0.00349 0.00000 0.00348 1.89408 A40 1.93999 0.00042 -0.01533 0.00000 -0.01526 1.92473 A41 1.96488 -0.00154 -0.00151 0.00000 -0.00155 1.96333 A42 1.90893 0.00123 0.01817 0.00000 0.01815 1.92708 A43 1.89438 -0.00050 -0.00745 0.00000 -0.00744 1.88694 A44 1.86416 0.00042 0.00338 0.00000 0.00335 1.86751 A45 1.89396 0.00159 0.00504 0.00000 0.00503 1.89900 A46 1.96938 -0.00222 0.00126 0.00000 0.00129 1.97066 A47 1.97991 0.00372 0.00545 0.00000 0.00544 1.98535 A48 1.88487 0.00116 0.00503 0.00000 0.00503 1.88990 A49 1.81948 -0.00435 -0.01738 0.00000 -0.01738 1.80211 A50 1.90788 -0.00010 -0.00073 0.00000 -0.00074 1.90714 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D179 3.13879 -0.00004 -0.00022 0.00000 -0.00023 3.13856 D180 -1.05609 0.00000 0.00033 0.00000 0.00033 -1.05576 D181 1.05236 0.00011 0.00069 0.00000 0.00069 1.05305 D182 -2.54322 -0.00160 -0.01139 0.00000 -0.01139 -2.55461 D183 1.60328 0.00171 0.00785 0.00000 0.00785 1.61113 D184 -0.49159 0.00061 -0.00082 0.00000 -0.00082 -0.49241 D185 1.71601 -0.00277 -0.02478 0.00000 -0.02478 1.69123 D186 -0.42067 0.00053 -0.00554 0.00000 -0.00554 -0.42621 D187 -2.51553 -0.00056 -0.01421 0.00000 -0.01421 -2.52975 D188 -0.49501 -0.00197 -0.01519 0.00000 -0.01519 -0.51020 D189 -2.63169 0.00134 0.00405 0.00000 0.00405 -2.62764 D190 1.55663 0.00024 -0.00462 0.00000 -0.00462 1.55201 D191 -0.67727 -0.00152 -0.01438 0.00000 -0.01438 -0.69165 D192 -2.72650 -0.00161 -0.02344 0.00000 -0.02344 -2.74994 D193 1.49634 -0.00032 -0.01425 0.00000 -0.01425 1.48209 D194 -1.43878 0.00193 -0.00459 0.00000 -0.00458 -1.44337 D195 1.76573 -0.00275 -0.09397 0.00000 -0.09397 1.67176 D196 0.59990 0.00214 0.00038 0.00000 0.00039 0.60029 D197 -2.47878 -0.00254 -0.08900 0.00000 -0.08900 -2.56778 D198 2.62582 0.00243 0.00349 0.00000 0.00349 2.62931 D199 -0.45285 -0.00225 -0.08589 0.00000 -0.08590 -0.53875 D200 1.70976 0.00037 0.00072 0.00000 0.00072 1.71048 D201 -0.39179 0.00040 -0.00049 0.00000 -0.00049 -0.39228 D202 -2.46779 0.00005 -0.00321 0.00000 -0.00321 -2.47100 D203 -0.36694 0.00067 -0.00015 0.00000 -0.00015 -0.36709 D204 -2.46849 0.00070 -0.00135 0.00000 -0.00136 -2.46985 D205 1.73869 0.00035 -0.00407 0.00000 -0.00408 1.73461 D206 -2.46599 -0.00013 0.00136 0.00000 0.00136 -2.46463 D207 1.71564 -0.00010 0.00015 0.00000 0.00015 1.71580 D208 -0.36036 -0.00045 -0.00257 0.00000 -0.00257 -0.36293 D209 1.11338 0.00015 0.01577 0.00000 0.01577 1.12915 D210 -0.99052 0.00004 0.01275 0.00000 0.01275 -0.97777 D211 -3.02622 -0.00026 0.01003 0.00000 0.01003 -3.01619 D212 0.61917 -0.00027 -0.02559 0.00000 -0.02559 0.59358 D213 2.75095 -0.00034 -0.02067 0.00000 -0.02067 2.73029 D214 -1.49787 -0.00001 -0.01512 0.00000 -0.01512 -1.51299 D215 -0.68319 -0.00003 -0.00914 0.00000 -0.00915 -0.69233 D216 1.31657 0.00047 -0.00263 0.00000 -0.00263 1.31394 D217 -2.96939 0.00143 0.00158 0.00000 0.00157 -2.96782 D218 1.41040 -0.00042 -0.00610 0.00000 -0.00610 1.40430 D219 -2.87302 0.00007 0.00041 0.00000 0.00041 -2.87261 D220 -0.87580 0.00104 0.00462 0.00000 0.00462 -0.87119 D221 -2.77827 -0.00016 -0.00333 0.00000 -0.00333 -2.78160 D222 -0.77851 0.00033 0.00318 0.00000 0.00318 -0.77533 D223 1.21871 0.00129 0.00739 0.00000 0.00739 1.22610 D224 -2.81418 -0.00059 0.00846 0.00000 0.00846 -2.80572 D225 -0.69408 0.00031 0.00767 0.00000 0.00767 -0.68641 D226 1.40093 0.00002 0.00720 0.00000 0.00720 1.40813 D227 -0.97780 0.00004 0.02921 0.00000 0.02921 -0.94858 D228 1.09265 0.00017 0.01597 0.00000 0.01597 1.10863 D229 -3.09202 -0.00013 0.01590 0.00000 0.01590 -3.07611 D230 -2.99082 0.00022 0.03064 0.00000 0.03064 -2.96018 D231 -0.92038 0.00035 0.01740 0.00000 0.01740 -0.90298 D232 1.17814 0.00005 0.01733 0.00000 0.01733 1.19547 D233 1.26159 0.00029 0.02720 0.00000 0.02719 1.28878 D234 -2.95115 0.00042 0.01396 0.00000 0.01396 -2.93720 D235 -0.85264 0.00012 0.01389 0.00000 0.01389 -0.83875 D236 1.10990 -0.00053 0.01359 0.00000 0.01359 1.12350 D237 -1.13092 0.00126 0.02868 0.00000 0.02867 -1.10225 D238 3.12100 0.00055 0.01780 0.00000 0.01780 3.13880 D239 3.13553 -0.00202 -0.03047 0.00000 -0.03046 3.10507 D240 -0.06758 0.00245 0.05700 0.00000 0.05699 -0.01058 D241 3.13297 -0.00015 -0.00759 0.00000 -0.00759 3.12538 D242 -1.06279 0.00001 -0.00649 0.00000 -0.00649 -1.06927 D243 1.04242 0.00006 -0.00613 0.00000 -0.00613 1.03630 Item Value Threshold Converged? Maximum Force 0.011548 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.886002 0.001800 NO RMS Displacement 0.238403 0.001200 NO Predicted change in Energy=-1.030430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:28:20 2014, MaxMem= 1048576000 cpu: 3.0 (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 7.837611 -0.119538 0.020825 2 6 0 5.635226 0.702057 0.354373 3 6 0 6.021389 1.942357 -0.447005 4 6 0 7.471108 2.337874 -0.108278 5 6 0 8.345180 1.122247 -0.017079 6 1 0 5.361141 2.768846 -0.154011 7 1 0 7.815991 2.989520 -0.918907 8 1 0 9.422265 1.241963 0.015570 9 1 0 5.689934 0.896863 1.433099 10 8 0 6.497092 -0.404506 0.045265 11 8 0 4.338198 0.315041 -0.014065 12 8 0 5.951776 1.675574 -1.841202 13 1 0 5.018499 1.516298 -2.052973 14 8 0 7.520122 3.134844 1.077209 15 1 0 7.613203 2.537097 1.835960 16 6 0 8.728678 -1.334256 0.056376 17 8 0 8.378021 -2.413818 -0.670992 18 8 0 9.739576 -1.349210 0.720371 19 6 0 7.447479 -2.330313 -1.768148 20 1 0 7.469480 -1.342042 -2.236484 21 1 0 7.781696 -3.081655 -2.486613 22 1 0 6.433309 -2.555903 -1.433026 23 6 0 2.467732 -0.097511 1.439545 24 6 0 1.180814 -0.649220 -0.553973 25 6 0 1.805155 -2.031976 -0.307578 26 6 0 3.332975 -1.921563 -0.086851 27 6 0 3.722700 -0.694157 0.811309 28 1 0 2.013471 -0.852282 2.096235 29 1 0 1.661860 -2.631557 -1.215998 30 1 0 3.617420 -2.839204 0.441683 31 1 0 4.422688 -0.996349 1.591640 32 1 0 1.512602 -0.280901 -1.531338 33 8 0 1.544876 0.298716 0.422359 34 8 0 -0.246923 -0.674461 -0.679677 35 8 0 1.236893 -2.677798 0.823990 36 1 0 0.403626 -3.094535 0.522153 37 8 0 3.983883 -1.876006 -1.341032 38 1 0 4.476165 -1.035038 -1.364294 39 6 0 2.768722 1.148060 2.281697 40 8 0 1.865328 2.127435 2.232514 41 8 0 3.756351 1.204270 2.981537 42 6 0 -2.109580 0.452177 0.305124 43 6 0 -3.832873 -1.040197 -0.443539 44 6 0 -3.300140 -1.917325 0.711519 45 6 0 -1.764946 -2.020441 0.720764 46 6 0 -1.048494 -0.634845 0.511226 47 1 0 -2.681165 0.557450 1.236793 48 1 0 -3.700696 -2.931368 0.570606 49 1 0 -1.496834 -2.416639 1.703878 50 1 0 -0.431834 -0.385075 1.371704 51 1 0 -3.917260 -1.617432 -1.371540 52 8 0 -2.969457 0.046597 -0.762223 53 8 0 -5.095892 -0.586757 -0.033907 54 8 0 -3.671610 -1.395048 1.976887 55 1 0 -4.625224 -1.195822 1.944245 56 8 0 -1.324547 -2.965386 -0.252999 57 1 0 -1.014109 -2.429062 -1.009049 58 6 0 -1.498034 1.815461 0.013303 59 8 0 -2.094400 2.450719 -0.998382 60 8 0 -0.599276 2.288591 0.679939 61 6 0 -1.594249 3.773524 -1.294073 62 1 0 -2.191935 4.122191 -2.135414 63 1 0 -1.719580 4.426558 -0.427482 64 1 0 -0.536526 3.723246 -1.561906 65 6 0 -7.477940 -0.350450 -0.370286 66 6 0 -6.990836 1.771101 0.676317 67 6 0 -5.938733 2.177417 -0.393446 68 6 0 -5.918869 1.177906 -1.559639 69 6 0 -6.073264 -0.252345 -1.038521 70 1 0 -8.186602 -0.699275 -1.128269 71 1 0 -4.946642 2.205994 0.079078 72 1 0 -6.811267 1.381275 -2.163583 73 1 0 -5.993109 -0.974481 -1.859940 74 1 0 -6.517799 1.235414 1.503119 75 8 0 -7.970904 0.892374 0.072667 76 8 0 -7.648622 2.860831 1.197513 77 1 0 -7.729890 3.508681 0.473346 78 8 0 -6.273441 3.472950 -0.881901 79 1 0 -5.816469 3.574625 -1.733453 80 8 0 -4.820837 1.403187 -2.424473 81 1 0 -3.999023 1.234379 -1.921608 82 6 0 -7.435719 -1.395725 0.753816 83 8 0 -7.595370 -2.630764 0.236482 84 8 0 -7.257443 -1.167447 1.928972 85 1 0 1.152276 1.937541 1.582069 86 6 0 -7.528418 -3.713966 1.183639 87 1 0 -7.692722 -4.621193 0.602062 88 1 0 -6.548206 -3.738393 1.668340 89 1 0 -8.300746 -3.599134 1.947953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1388321 0.0221085 0.0205816 Leave Link 202 at Thu Mar 27 07:28:20 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7749.2391034741 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:28:20 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-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= 705 705 706 712 713 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:28:23 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:28:23 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.001115 -0.000935 -0.000120 Rot= 1.000000 -0.000095 0.000064 0.000112 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.010672 0.008142 0.001646 Rot= 0.999999 0.001137 -0.000512 -0.001023 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.02D-01 Max alpha theta= 4.932 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:28:27 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= 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= -2856.97168898702 DIIS: error= 7.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97168898702 IErMin= 1 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 17.603 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=9.08D-04 OVMax= 4.64D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.97168070542 Delta-E= 0.000008281599 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97168898702 IErMin= 1 ErrMin= 7.59D-05 ErrMax= 7.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-06 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D+00 0.635D+00 Coeff: 0.365D+00 0.635D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=4.87D-04 DE= 8.28D-06 OVMax= 5.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97142167308 Delta-E= 0.000259032346 Rises=F Damp=F DIIS: error= 7.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97142167308 IErMin= 1 ErrMin= 7.26D-05 ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=4.87D-04 DE= 2.59D-04 OVMax= 8.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.97141717855 Delta-E= 0.000004494528 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97142167308 IErMin= 1 ErrMin= 7.26D-05 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.23D-05 IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01 Coeff-Com: 0.574D+00 0.426D+00 Coeff-En: 0.600D+00 0.400D+00 Coeff: 0.588D+00 0.412D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=8.00D-04 DE= 4.49D-06 OVMax= 8.35D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.18D-06 CP: 1.00D+00 9.42D-01 E= -2856.97143104726 Delta-E= -0.000013868706 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97143104726 IErMin= 3 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-01 0.217D+00 0.725D+00 Coeff: 0.582D-01 0.217D+00 0.725D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=3.10D-04 DE=-1.39D-05 OVMax= 4.25D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 9.63D-01 7.74D-01 E= -2856.97143171562 Delta-E= -0.000000668366 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97143171562 IErMin= 4 ErrMin= 3.15D-05 ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-07 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-02 0.118D+00 0.513D+00 0.376D+00 Coeff: -0.634D-02 0.118D+00 0.513D+00 0.376D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.14D-07 MaxDP=1.00D-04 DE=-6.68D-07 OVMax= 1.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 9.63D-01 8.04D-01 3.89D-01 E= -2856.97143224364 Delta-E= -0.000000528014 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97143224364 IErMin= 5 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 7.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-02 0.579D-01 0.253D+00 0.190D+00 0.503D+00 Coeff: -0.354D-02 0.579D-01 0.253D+00 0.190D+00 0.503D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=6.09D-06 DE=-5.28D-07 OVMax= 1.33D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 1.00D+00 9.63D-01 8.04D-01 3.93D-01 8.18D-01 E= -2856.97143224495 Delta-E= -0.000000001317 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97143224495 IErMin= 6 ErrMin= 4.30D-07 ErrMax= 4.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-03 0.117D-01 0.518D-01 0.404D-01 0.293D+00 0.604D+00 Coeff: -0.868D-03 0.117D-01 0.518D-01 0.404D-01 0.293D+00 0.604D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=3.01D-06 DE=-1.32D-09 OVMax= 5.69D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 9.63D-01 8.04D-01 3.93D-01 8.61D-01 CP: 7.50D-01 E= -2856.97143224493 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97143224495 IErMin= 7 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.524D-03 0.270D-02 0.311D-02 0.126D+00 0.381D+00 Coeff-Com: 0.487D+00 Coeff: -0.138D-03 0.524D-03 0.270D-02 0.311D-02 0.126D+00 0.381D+00 Coeff: 0.487D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.67D-09 MaxDP=1.18D-06 DE= 2.55D-11 OVMax= 1.83D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.97D-09 CP: 1.00D+00 9.63D-01 8.04D-01 3.93D-01 8.72D-01 CP: 8.00D-01 6.27D-01 E= -2856.97143224502 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 5.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97143224502 IErMin= 8 ErrMin= 5.72D-08 ErrMax= 5.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 6.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04-0.110D-02-0.462D-02-0.301D-02 0.365D-01 0.144D+00 Coeff-Com: 0.278D+00 0.550D+00 Coeff: 0.219D-04-0.110D-02-0.462D-02-0.301D-02 0.365D-01 0.144D+00 Coeff: 0.278D+00 0.550D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.83D-09 MaxDP=2.94D-07 DE=-9.09D-11 OVMax= 4.55D-07 SCF Done: E(RB3LYP) = -2856.97143225 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832481269472D+03 PE=-2.218850181277D+04 EE= 8.749810007576D+03 Leave Link 502 at Thu Mar 27 07:31:20 2014, MaxMem= 1048576000 cpu: 1380.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:31:21 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:31:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:32:15 2014, MaxMem= 1048576000 cpu: 431.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.55406009D+00-9.70415589D-01-2.58297503D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209876 -0.000117769 0.000302677 2 6 -0.000162840 -0.000126768 -0.000512219 3 6 -0.000048597 0.000061280 0.000134418 4 6 -0.000086652 0.000051638 -0.000054143 5 6 0.000259874 -0.000054224 0.000001880 6 1 0.000130214 -0.000079619 0.000048076 7 1 -0.000079580 -0.000076097 0.000185767 8 1 -0.000116581 -0.000041448 -0.000013800 9 1 -0.000132441 0.000033055 -0.000135802 10 8 0.000126141 0.000077303 0.000202379 11 8 0.000819395 0.000650953 0.000925556 12 8 -0.000134783 0.000073691 -0.000066321 13 1 0.000037878 -0.000010778 -0.000030784 14 8 0.000057680 0.000027032 -0.000185481 15 1 -0.000051179 -0.000011913 0.000026799 16 6 0.000336259 -0.000029525 -0.000699198 17 8 0.000334410 0.000434385 0.000354833 18 8 -0.000517499 -0.000152666 0.000033020 19 6 -0.000267478 -0.000197320 0.000061172 20 1 -0.000022315 -0.000120477 -0.000057513 21 1 -0.000020130 0.000075755 0.000121800 22 1 0.000098373 0.000122082 -0.000164767 23 6 0.000082398 -0.000010695 0.000246793 24 6 0.000455935 -0.000146048 -0.000196038 25 6 -0.000370220 -0.000700165 0.000565710 26 6 0.000024122 -0.000093338 0.000408477 27 6 -0.000203791 -0.000304649 -0.000294686 28 1 0.000395636 -0.000009326 0.000175446 29 1 0.000056190 0.000128131 0.000089410 30 1 0.000189122 0.000124913 -0.000241293 31 1 -0.000536682 -0.000123571 0.000181566 32 1 -0.000192599 0.000045724 0.000082694 33 8 -0.000055659 -0.000081019 -0.000637279 34 8 -0.000258255 -0.000013794 0.000270474 35 8 0.000576337 0.000540213 -0.000391888 36 1 -0.000206346 0.000164682 0.000061895 37 8 -0.000382136 0.000114492 -0.000735321 38 1 0.000177519 -0.000314694 0.000185062 39 6 -0.000712616 0.000646490 0.000033115 40 8 0.000644550 -0.000321669 -0.000028397 41 8 -0.000169854 -0.000016910 -0.000110133 42 6 -0.000076309 0.000199224 0.000328974 43 6 -0.000349181 0.000147809 -0.000052110 44 6 -0.000087176 -0.000025351 0.000468561 45 6 0.000027363 -0.000431908 0.000378596 46 6 0.000249660 0.000284349 -0.000058902 47 1 0.000146764 0.000003282 -0.000170989 48 1 0.000030246 0.000058285 -0.000001301 49 1 0.000104076 -0.000068744 -0.000219262 50 1 -0.000114345 0.000122000 0.000019608 51 1 -0.000004697 0.000152527 -0.000005549 52 8 0.000069665 0.000144379 0.000131022 53 8 0.000030888 -0.000248507 -0.000618311 54 8 0.000190204 0.000023714 -0.000251309 55 1 -0.000061215 -0.000028311 0.000039925 56 8 -0.000238468 0.000017258 -0.000224855 57 1 -0.000056586 0.000002499 -0.000051047 58 6 0.000336722 -0.000513925 -0.000672943 59 8 -0.000152924 -0.000008369 0.000240871 60 8 -0.000256867 0.000126858 0.000133608 61 6 0.000024981 0.000196340 -0.000038467 62 1 0.000094282 -0.000036645 0.000074492 63 1 0.000029418 -0.000079737 -0.000093106 64 1 -0.000113383 0.000022289 0.000004245 65 6 0.000609101 -0.000815908 -0.000410890 66 6 0.000232588 -0.000010977 0.000515308 67 6 0.000179153 0.000046671 -0.000103304 68 6 -0.000083279 0.000417101 -0.000418091 69 6 0.000035880 -0.000327834 0.000426125 70 1 0.000214391 0.000123290 0.000252818 71 1 -0.000095452 -0.000097060 -0.000069498 72 1 0.000247119 -0.000020082 0.000147171 73 1 -0.000060865 0.000000024 -0.000066788 74 1 -0.000079866 0.000129221 -0.000200214 75 8 -0.000401508 0.000739168 0.000330279 76 8 0.000084424 0.000004191 -0.000246424 77 1 -0.000104936 0.000066219 0.000106364 78 8 -0.000185292 -0.000041556 -0.000204135 79 1 0.000090264 -0.000037477 0.000188587 80 8 -0.000271409 0.000027911 0.000281191 81 1 0.000075036 -0.000147774 -0.000056948 82 6 -0.000837767 -0.000636219 -0.000773211 83 8 0.000170877 0.000279146 0.000287682 84 8 0.000261588 0.000309833 0.000293641 85 1 0.000176772 -0.000170170 0.000180275 86 6 0.000094266 -0.000238550 0.000098573 87 1 0.000040551 0.000104687 0.000078300 88 1 -0.000148825 -0.000025644 -0.000048542 89 1 0.000070146 0.000045139 -0.000093974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925556 RMS 0.000270512 Leave Link 716 at Thu Mar 27 07:32:15 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000964119 RMS 0.000160674 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 = .16067D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 26 25 28 27 30 29 31 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 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00292 0.00010 0.00206 0.00289 0.00352 Eigenvalues --- 0.00465 0.00534 0.00579 0.00690 0.00716 Eigenvalues --- 0.00778 0.00934 0.00998 0.01076 0.01122 Eigenvalues --- 0.01244 0.01274 0.01300 0.01326 0.01368 Eigenvalues --- 0.01390 0.01430 0.01433 0.01482 0.01496 Eigenvalues --- 0.01525 0.01557 0.01611 0.01626 0.01742 Eigenvalues --- 0.01795 0.01857 0.01919 0.02100 0.02154 Eigenvalues --- 0.02218 0.02358 0.02492 0.02622 0.02877 Eigenvalues --- 0.02903 0.03105 0.03182 0.03392 0.03616 Eigenvalues --- 0.03765 0.03828 0.04089 0.04285 0.04291 Eigenvalues --- 0.04417 0.04489 0.04596 0.04604 0.04675 Eigenvalues --- 0.04754 0.04801 0.04850 0.04938 0.05020 Eigenvalues --- 0.05075 0.05088 0.05174 0.05302 0.05321 Eigenvalues --- 0.05440 0.05587 0.05604 0.05668 0.05728 Eigenvalues --- 0.05951 0.06002 0.06075 0.06220 0.06353 Eigenvalues --- 0.06479 0.06560 0.06680 0.06775 0.06811 Eigenvalues --- 0.06855 0.06964 0.07098 0.07107 0.07237 Eigenvalues --- 0.07268 0.07374 0.07619 0.07660 0.07848 Eigenvalues --- 0.07989 0.08442 0.08895 0.09353 0.09409 Eigenvalues --- 0.09486 0.09697 0.10121 0.10236 0.10272 Eigenvalues --- 0.10479 0.10672 0.10721 0.10728 0.11389 Eigenvalues --- 0.11543 0.12136 0.12768 0.13517 0.13570 Eigenvalues --- 0.14126 0.15131 0.15504 0.15756 0.15826 Eigenvalues --- 0.15847 0.15956 0.15978 0.15991 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16011 Eigenvalues --- 0.16013 0.16022 0.16042 0.16072 0.16162 Eigenvalues --- 0.16256 0.16315 0.16444 0.16659 0.17219 Eigenvalues --- 0.17447 0.17619 0.17859 0.18398 0.18703 Eigenvalues --- 0.19123 0.19284 0.19468 0.19781 0.20025 Eigenvalues --- 0.20066 0.20351 0.20548 0.21399 0.22054 Eigenvalues --- 0.22125 0.23350 0.23725 0.24075 0.24421 Eigenvalues --- 0.24594 0.24934 0.24979 0.25000 0.25012 Eigenvalues --- 0.25199 0.25321 0.25901 0.25925 0.26159 Eigenvalues --- 0.26379 0.26659 0.26763 0.27095 0.27266 Eigenvalues --- 0.27495 0.27586 0.27614 0.27713 0.27838 Eigenvalues --- 0.28068 0.28305 0.28915 0.29745 0.30189 Eigenvalues --- 0.30309 0.30399 0.30478 0.30577 0.30586 Eigenvalues --- 0.30625 0.30648 0.30725 0.30813 0.30864 Eigenvalues --- 0.30901 0.30948 0.31069 0.31087 0.31129 Eigenvalues --- 0.31167 0.31247 0.31349 0.31462 0.31634 Eigenvalues --- 0.31652 0.31746 0.31780 0.31892 0.31925 Eigenvalues --- 0.31934 0.31956 0.32015 0.32385 0.32845 Eigenvalues --- 0.33436 0.33833 0.36858 0.37395 0.38097 Eigenvalues --- 0.38632 0.38707 0.39838 0.40431 0.40596 Eigenvalues --- 0.40847 0.40879 0.41089 0.41366 0.41697 Eigenvalues --- 0.41849 0.42609 0.42945 0.43034 0.43125 Eigenvalues --- 0.43167 0.43293 0.43478 0.43790 0.44349 Eigenvalues --- 0.44681 0.45636 0.47236 0.50188 0.51461 Eigenvalues --- 0.52481 0.52523 0.53034 0.53109 0.53414 Eigenvalues --- 0.53483 0.53664 0.53934 0.54100 0.54133 Eigenvalues --- 0.54237 0.54269 0.54532 0.63180 0.64967 Eigenvalues --- 0.75997 0.78375 0.88319 0.89782 0.90277 Eigenvalues --- 0.93564 Eigenvalue 1 is -2.92D-03 should be greater than 0.000000 Eigenvector: D69 D84 D70 D82 D71 1 -0.18708 0.17799 -0.17660 0.17177 -0.16578 D106 D107 D67 D83 D72 1 0.16496 0.16412 -0.16368 0.15870 -0.15530 RFO step: Lambda=-3.02076345D-03 EMin=-2.91756695D-03 I= 1 Eig= -2.92D-03 Dot1= -3.21D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.21D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.45D-05. Quartic linear search produced a step of 0.05038. Iteration 1 RMS(Cart)= 0.17808099 RMS(Int)= 0.00377102 Iteration 2 RMS(Cart)= 0.01056766 RMS(Int)= 0.00017765 Iteration 3 RMS(Cart)= 0.00002823 RMS(Int)= 0.00017739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017739 ITry= 1 IFail=0 DXMaxC= 7.00D-01 DCOld= 1.00D+10 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53610 -0.00002 0.00001 0.00044 0.00046 2.53656 R2 2.59023 -0.00022 -0.00002 -0.00235 -0.00238 2.58785 R3 2.84766 -0.00016 0.00008 0.00227 0.00235 2.85002 R4 2.88434 -0.00009 0.00000 -0.00070 -0.00070 2.88364 R5 2.07405 -0.00013 0.00001 -0.00031 -0.00030 2.07374 R6 2.71414 -0.00014 0.00002 0.00236 0.00238 2.71651 R7 2.65088 -0.00055 0.00003 0.00132 0.00135 2.65223 R8 2.91095 -0.00006 0.00000 0.00069 0.00069 2.91163 R9 2.07428 -0.00012 0.00002 0.00039 0.00042 2.07470 R10 2.68568 0.00008 -0.00002 0.00076 0.00074 2.68641 R11 2.83463 0.00011 -0.00001 -0.00029 -0.00029 2.83434 R12 2.07070 -0.00021 0.00001 0.00074 0.00075 2.07145 R13 2.70102 -0.00012 0.00006 0.00233 0.00239 2.70340 R14 2.04886 -0.00012 0.00001 0.00057 0.00058 2.04944 R15 2.72446 0.00028 -0.00001 -0.00376 -0.00377 2.72068 R16 1.83335 -0.00003 0.00000 -0.00011 -0.00011 1.83324 R17 1.83378 0.00003 0.00000 -0.00046 -0.00046 1.83332 R18 2.54761 -0.00046 0.00001 0.00048 0.00049 2.54810 R19 2.28573 -0.00041 0.00000 -0.00106 -0.00106 2.28467 R20 2.72320 0.00016 -0.00001 0.00008 0.00007 2.72327 R21 2.06707 -0.00008 0.00002 0.00142 0.00145 2.06852 R22 2.06353 -0.00014 0.00002 0.00098 0.00101 2.06454 R23 2.06295 -0.00017 0.00003 0.00197 0.00199 2.06495 R24 2.88182 -0.00024 0.00000 -0.00261 -0.00250 2.87933 R25 2.07636 -0.00005 0.00000 0.00036 0.00035 2.07671 R26 2.70127 0.00053 -0.00004 -0.00204 -0.00211 2.69916 R27 2.89767 0.00014 0.00004 -0.00156 -0.00152 2.89615 R28 2.90461 -0.00019 0.00005 0.00262 0.00272 2.90732 R29 2.07094 -0.00012 0.00001 -0.00092 -0.00091 2.07003 R30 2.66200 -0.00002 -0.00004 -0.00287 -0.00289 2.65910 R31 2.70889 0.00031 0.00002 0.00336 0.00338 2.71226 R32 2.92459 -0.00012 -0.00003 -0.00403 -0.00417 2.92042 R33 2.07462 -0.00015 0.00002 0.00034 0.00036 2.07498 R34 2.68611 -0.00073 0.00001 -0.00013 -0.00012 2.68598 R35 2.96699 0.00034 0.00002 0.01246 0.01246 2.97945 R36 2.07209 -0.00017 0.00003 0.00201 0.00204 2.07413 R37 2.67163 0.00039 0.00003 0.00201 0.00204 2.67366 R38 2.06164 -0.00018 0.00003 0.00083 0.00087 2.06250 R39 2.71380 -0.00028 -0.00004 -0.00123 -0.00127 2.71253 R40 1.85069 0.00009 -0.00002 -0.00060 -0.00062 1.85007 R41 1.84198 -0.00018 0.00002 0.00145 0.00147 1.84345 R42 2.51959 -0.00093 0.00008 0.00426 0.00434 2.52393 R43 2.28988 -0.00020 -0.00002 -0.00058 -0.00060 2.28929 R44 1.85884 -0.00022 0.00001 0.00167 0.00168 1.86053 R45 2.89689 0.00001 -0.00001 -0.00183 -0.00179 2.89511 R46 2.07509 -0.00022 -0.00001 -0.00145 -0.00146 2.07363 R47 2.70113 0.00002 0.00001 0.00180 0.00186 2.70298 R48 2.87691 -0.00021 0.00010 0.00261 0.00270 2.87962 R49 2.91981 0.00024 -0.00007 -0.00506 -0.00513 2.91467 R50 2.07139 -0.00007 0.00002 0.00050 0.00052 2.07191 R51 2.69123 0.00012 0.00001 0.00198 0.00207 2.69330 R52 2.65143 -0.00037 0.00001 0.00207 0.00208 2.65351 R53 2.90769 0.00000 -0.00003 -0.00166 -0.00179 2.90589 R54 2.07748 -0.00006 0.00002 0.00061 0.00062 2.07811 R55 2.68043 -0.00023 0.00002 0.00142 0.00144 2.68186 R56 2.97419 0.00043 -0.00005 0.00062 0.00050 2.97469 R57 2.06609 -0.00015 0.00001 0.00054 0.00055 2.06664 R58 2.69582 0.00009 0.00003 0.00047 0.00050 2.69632 R59 2.05544 -0.00002 0.00001 0.00037 0.00038 2.05582 R60 2.72300 -0.00032 -0.00002 0.00101 0.00098 2.72399 R61 1.84201 0.00005 0.00000 0.00018 0.00018 1.84219 R62 1.84732 0.00003 -0.00004 -0.00161 -0.00165 1.84567 R63 2.52313 -0.00006 0.00004 0.00018 0.00022 2.52335 R64 2.29586 -0.00007 -0.00002 -0.00003 -0.00005 2.29581 R65 2.73024 0.00012 -0.00003 -0.00066 -0.00069 2.72955 R66 2.05855 -0.00012 0.00003 0.00117 0.00120 2.05975 R67 2.06417 -0.00012 0.00002 0.00102 0.00104 2.06521 R68 2.06408 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0.01819 0.01834 0.61192 D213 2.73029 0.00000 0.00012 0.01711 0.01722 2.74751 D214 -1.51299 0.00008 0.00009 0.01907 0.01916 -1.49383 D215 -0.69233 -0.00003 0.00005 0.00192 0.00197 -0.69036 D216 1.31394 0.00005 0.00001 0.00493 0.00494 1.31888 D217 -2.96782 0.00006 -0.00001 0.00514 0.00513 -2.96269 D218 1.40430 -0.00006 0.00004 0.00144 0.00148 1.40577 D219 -2.87261 0.00002 0.00000 0.00445 0.00445 -2.86817 D220 -0.87119 0.00003 -0.00003 0.00466 0.00463 -0.86655 D221 -2.78160 -0.00004 0.00002 0.00210 0.00212 -2.77948 D222 -0.77533 0.00004 -0.00002 0.00511 0.00509 -0.77024 D223 1.22610 0.00004 -0.00004 0.00532 0.00528 1.23138 D224 -2.80572 -0.00013 -0.00005 0.04740 0.04735 -2.75836 D225 -0.68641 -0.00004 -0.00004 0.04559 0.04555 -0.64087 D226 1.40813 -0.00009 -0.00004 0.04845 0.04840 1.45654 D227 -0.94858 0.00007 -0.00017 0.00436 0.00419 -0.94440 D228 1.10863 0.00002 -0.00009 0.00277 0.00268 1.11130 D229 -3.07611 0.00004 -0.00009 0.01088 0.01079 -3.06532 D230 -2.96018 0.00004 -0.00018 0.00110 0.00091 -2.95927 D231 -0.90298 -0.00001 -0.00010 -0.00050 -0.00060 -0.90357 D232 1.19547 0.00002 -0.00010 0.00762 0.00752 1.20299 D233 1.28878 0.00006 -0.00016 0.00038 0.00022 1.28900 D234 -2.93720 0.00001 -0.00008 -0.00121 -0.00129 -2.93849 D235 -0.83875 0.00004 -0.00008 0.00690 0.00682 -0.83192 D236 1.12350 0.00011 -0.00008 0.01339 0.01332 1.13681 D237 -1.10225 0.00008 -0.00016 0.01545 0.01529 -1.08696 D238 3.13880 0.00008 -0.00010 0.01434 0.01424 -3.13015 D239 3.10507 -0.00011 0.00018 -0.00687 -0.00669 3.09838 D240 -0.01058 0.00010 -0.00033 -0.00331 -0.00364 -0.01422 D241 3.12538 0.00000 0.00004 -0.00271 -0.00266 3.12271 D242 -1.06927 0.00001 0.00004 -0.00303 -0.00300 -1.07227 D243 1.03630 0.00000 0.00004 -0.00307 -0.00304 1.03326 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.700404 0.001800 NO RMS Displacement 0.179615 0.001200 NO Predicted change in Energy=-8.445777D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:32:15 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.835656 -0.274635 0.180858 2 6 0 5.671677 0.670764 0.453519 3 6 0 6.184055 1.928328 -0.242569 4 6 0 7.634183 2.203745 0.199301 5 6 0 8.423921 0.929747 0.252649 6 1 0 5.559689 2.777620 0.064377 7 1 0 8.063580 2.880746 -0.548269 8 1 0 9.503759 0.974219 0.342931 9 1 0 5.673034 0.798010 1.543494 10 8 0 6.481473 -0.471088 0.126621 11 8 0 4.376315 0.389119 -0.007489 12 8 0 6.182792 1.747276 -1.652581 13 1 0 5.254634 1.706902 -1.931872 14 8 0 7.663787 2.920466 1.437036 15 1 0 7.703521 2.270558 2.156225 16 6 0 8.640743 -1.549713 0.156976 17 8 0 8.271465 -2.524981 -0.697810 18 8 0 9.576414 -1.718853 0.903692 19 6 0 7.435621 -2.255404 -1.840367 20 1 0 7.542406 -1.219297 -2.176903 21 1 0 7.788043 -2.932493 -2.621980 22 1 0 6.388825 -2.463596 -1.606022 23 6 0 2.392520 -0.037427 1.281378 24 6 0 1.170720 -0.565566 -0.748595 25 6 0 1.807139 -1.944555 -0.503010 26 6 0 3.327851 -1.817586 -0.258795 27 6 0 3.678271 -0.635695 0.724151 28 1 0 1.877606 -0.804680 1.876250 29 1 0 1.674082 -2.544623 -1.412895 30 1 0 3.627783 -2.761859 0.213513 31 1 0 4.317875 -0.984126 1.536998 32 1 0 1.492120 -0.199904 -1.729881 33 8 0 1.549186 0.391244 0.211256 34 8 0 -0.261039 -0.602197 -0.841977 35 8 0 1.230673 -2.603518 0.616686 36 1 0 0.411263 -3.031589 0.294522 37 8 0 3.972637 -1.667910 -1.509245 38 1 0 4.493619 -0.844954 -1.454935 39 6 0 2.631417 1.187191 2.171341 40 8 0 1.671864 2.116177 2.161934 41 8 0 3.613447 1.271582 2.875670 42 6 0 -2.118915 0.487989 0.182656 43 6 0 -3.841663 -1.048863 -0.448236 44 6 0 -3.241355 -1.873266 0.708883 45 6 0 -1.709218 -1.968742 0.619109 46 6 0 -1.028303 -0.571389 0.370770 47 1 0 -2.662903 0.593391 1.129793 48 1 0 -3.648309 -2.892885 0.645036 49 1 0 -1.370795 -2.372668 1.577395 50 1 0 -0.397837 -0.293515 1.212679 51 1 0 -3.960202 -1.662587 -1.349015 52 8 0 -3.009498 0.038924 -0.842587 53 8 0 -5.089644 -0.595495 0.008618 54 8 0 -3.536926 -1.289627 1.968279 55 1 0 -4.489897 -1.084512 1.978224 56 8 0 -1.330884 -2.900772 -0.392833 57 1 0 -1.061340 -2.357110 -1.158139 58 6 0 -1.539882 1.859319 -0.143267 59 8 0 -2.193723 2.482086 -1.126975 60 8 0 -0.649822 2.369623 0.507376 61 6 0 -1.745887 3.821422 -1.430236 62 1 0 -2.382316 4.156722 -2.249118 63 1 0 -1.863182 4.465650 -0.555275 64 1 0 -0.695952 3.806285 -1.733022 65 6 0 -7.493603 -0.408096 -0.207911 66 6 0 -6.968776 1.768222 0.695548 67 6 0 -5.985486 2.128755 -0.453841 68 6 0 -6.020532 1.065927 -1.562556 69 6 0 -6.127383 -0.334922 -0.957321 70 1 0 -8.239915 -0.800535 -0.907325 71 1 0 -4.968605 2.195002 -0.041674 72 1 0 -6.947117 1.228014 -2.127320 73 1 0 -6.074914 -1.101997 -1.739186 74 1 0 -6.440854 1.280613 1.519171 75 8 0 -7.971613 0.852474 0.195676 76 8 0 -7.608457 2.877712 1.198541 77 1 0 -7.754510 3.478923 0.444869 78 8 0 -6.365611 3.392874 -0.988724 79 1 0 -5.996116 3.435773 -1.886841 80 8 0 -4.972417 1.253311 -2.496981 81 1 0 -4.125477 1.105961 -2.030645 82 6 0 -7.371223 -1.397535 0.959877 83 8 0 -7.511697 -2.658695 0.503826 84 8 0 -7.149742 -1.112462 2.114724 85 1 0 0.978222 1.931769 1.487998 86 6 0 -7.362668 -3.696565 1.491290 87 1 0 -7.525089 -4.633857 0.957697 88 1 0 -6.358774 -3.668241 1.925671 89 1 0 -8.099759 -3.572969 2.289057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1392526 0.0220736 0.0206343 Leave Link 202 at Thu Mar 27 07:32:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7756.3692744230 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:32:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 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= 705 705 709 721 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:32:18 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:32:18 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.009593 -0.008502 -0.002596 Rot= 0.999999 0.000070 0.000686 0.001318 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= -2856.85975528598 Leave Link 401 at Thu Mar 27 07:32:23 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.86300644999 DIIS: error= 5.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.86300644999 IErMin= 1 ErrMin= 5.03D-03 ErrMax= 5.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-02 BMatP= 5.90D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.336 Goal= None Shift= 0.000 GapD= 1.336 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.69D-04 MaxDP=3.37D-02 OVMax= 5.32D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.68D-04 CP: 9.99D-01 E= -2856.96915969421 Delta-E= -0.106153244227 Rises=F Damp=F DIIS: error= 7.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96915969421 IErMin= 2 ErrMin= 7.85D-04 ErrMax= 7.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 5.90D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.85D-03 Coeff-Com: -0.507D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.503D-01 0.105D+01 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.03D-02 DE=-1.06D-01 OVMax= 1.01D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.64D-05 CP: 9.99D-01 1.07D+00 E= -2856.96888334092 Delta-E= 0.000276353296 Rises=F Damp=F DIIS: error= 1.72D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96915969421 IErMin= 2 ErrMin= 7.85D-04 ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 1.28D-03 IDIUse=3 WtCom= 1.94D-01 WtEn= 8.06D-01 Coeff-Com: -0.481D-01 0.647D+00 0.401D+00 Coeff-En: 0.000D+00 0.550D+00 0.450D+00 Coeff: -0.933D-02 0.569D+00 0.440D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=8.46D-03 DE= 2.76D-04 OVMax= 9.45D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.92D-05 CP: 9.99D-01 1.08D+00 3.75D-01 E= -2856.97059396126 Delta-E= -0.001710620340 Rises=F Damp=F DIIS: error= 6.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97059396126 IErMin= 4 ErrMin= 6.16D-04 ErrMax= 6.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 1.28D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.16D-03 Coeff-Com: -0.189D-01 0.217D+00 0.279D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.962D-01 0.904D+00 Coeff: -0.188D-01 0.215D+00 0.278D+00 0.526D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=3.62D-03 DE=-1.71D-03 OVMax= 4.72D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.21D-05 CP: 9.99D-01 1.09D+00 4.90D-01 6.25D-01 E= -2856.97078148944 Delta-E= -0.000187528181 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97078148944 IErMin= 5 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 2.82D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: -0.565D-02 0.500D-01 0.131D+00 0.364D+00 0.460D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.673D-01 0.933D+00 Coeff: -0.564D-02 0.499D-01 0.131D+00 0.364D+00 0.461D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.59D-06 MaxDP=7.83D-04 DE=-1.88D-04 OVMax= 1.48D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97075003022 Delta-E= 0.000031459218 Rises=F Damp=F DIIS: error= 7.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97075003022 IErMin= 1 ErrMin= 7.84D-05 ErrMax= 7.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-06 BMatP= 8.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.59D-06 MaxDP=7.83D-04 DE= 3.15D-05 OVMax= 6.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.97075455069 Delta-E= -0.000004520472 Rises=F Damp=F DIIS: error= 7.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97075455069 IErMin= 2 ErrMin= 7.39D-05 ErrMax= 7.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 8.36D-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= 0.210 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=4.49D-04 DE=-4.52D-06 OVMax= 8.63D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.95D-06 CP: 1.00D+00 9.87D-01 E= -2856.97075472393 Delta-E= -0.000000173235 Rises=F Damp=F DIIS: error= 8.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97075472393 IErMin= 2 ErrMin= 7.39D-05 ErrMax= 8.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 4.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-01 0.490D+00 0.496D+00 Coeff: 0.145D-01 0.490D+00 0.496D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=2.91D-04 DE=-1.73D-07 OVMax= 5.12D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.61D-07 CP: 1.00D+00 1.00D+00 5.09D-01 E= -2856.97075766831 Delta-E= -0.000002944384 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97075766831 IErMin= 4 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 3.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02 0.289D+00 0.316D+00 0.400D+00 Coeff: -0.480D-02 0.289D+00 0.316D+00 0.400D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=6.11D-05 DE=-2.94D-06 OVMax= 6.46D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.00D+00 5.24D-01 4.68D-01 E= -2856.97075779957 Delta-E= -0.000000131260 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97075779957 IErMin= 5 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.129D+00 0.143D+00 0.210D+00 0.520D+00 Coeff: -0.308D-02 0.129D+00 0.143D+00 0.210D+00 0.520D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.49D-08 MaxDP=6.91D-06 DE=-1.31D-07 OVMax= 1.12D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.80D-08 CP: 1.00D+00 1.00D+00 5.24D-01 4.69D-01 7.26D-01 E= -2856.97075780218 Delta-E= -0.000000002614 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97075780218 IErMin= 6 ErrMin= 3.87D-07 ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-03 0.306D-01 0.346D-01 0.575D-01 0.248D+00 0.630D+00 Coeff: -0.973D-03 0.306D-01 0.346D-01 0.575D-01 0.248D+00 0.630D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=2.90D-06 DE=-2.61D-09 OVMax= 5.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.00D+00 5.24D-01 4.75D-01 7.75D-01 CP: 8.35D-01 E= -2856.97075780249 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97075780249 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.928D-03 0.139D-02 0.555D-02 0.700D-01 0.333D+00 Coeff-Com: 0.590D+00 Coeff: -0.150D-03 0.928D-03 0.139D-02 0.555D-02 0.700D-01 0.333D+00 Coeff: 0.590D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.40D-06 DE=-3.02D-10 OVMax= 3.25D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.54D-09 CP: 1.00D+00 1.00D+00 5.24D-01 4.76D-01 7.86D-01 CP: 8.72D-01 6.90D-01 E= -2856.97075780270 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 6.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97075780270 IErMin= 8 ErrMin= 6.97D-08 ErrMax= 6.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 3.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.608D-04-0.442D-02-0.476D-02-0.571D-02 0.571D-02 0.116D+00 Coeff-Com: 0.393D+00 0.500D+00 Coeff: 0.608D-04-0.442D-02-0.476D-02-0.571D-02 0.571D-02 0.116D+00 Coeff: 0.393D+00 0.500D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=5.19D-07 DE=-2.11D-10 OVMax= 1.21D-06 SCF Done: E(RB3LYP) = -2856.97075780 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0086 KE= 2.832482556647D+03 PE=-2.220288394621D+04 EE= 8.757061357334D+03 Leave Link 502 at Thu Mar 27 07:35:44 2014, MaxMem= 1048576000 cpu: 1595.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:35:44 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:35:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:36:38 2014, MaxMem= 1048576000 cpu: 428.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.57083440D+00-9.30250658D-01-2.66493308D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000977148 0.000474854 -0.000640461 2 6 0.000081797 0.000677235 -0.000295405 3 6 -0.000355924 -0.000736858 0.000105549 4 6 -0.000200665 0.000925266 0.000456768 5 6 0.000048019 -0.000408211 0.000198692 6 1 0.000506125 -0.000256557 -0.000103625 7 1 -0.000063434 -0.000167777 0.000388729 8 1 -0.000198480 0.000088785 -0.000279132 9 1 -0.000180806 0.000166314 -0.000191915 10 8 0.000094958 -0.000184998 -0.000443424 11 8 0.003080473 0.001207422 0.001901559 12 8 -0.000410947 0.000589495 -0.000524906 13 1 0.000070784 -0.000118805 -0.000219471 14 8 0.000141875 -0.000384060 -0.000755371 15 1 -0.000210905 -0.000070216 0.000142942 16 6 -0.002582902 -0.002340644 0.002294828 17 8 0.000698255 0.001553202 -0.000236099 18 8 0.000929090 0.001253420 -0.000606540 19 6 -0.000332199 -0.000412935 -0.000357429 20 1 -0.000503707 -0.000768157 -0.000163132 21 1 -0.000240487 0.000322186 0.000180350 22 1 0.000621793 0.000592392 -0.000451034 23 6 -0.000608512 0.000332422 0.001083023 24 6 0.000783094 -0.000232434 0.000531402 25 6 -0.000669076 -0.000751870 0.001192706 26 6 -0.000529621 0.000363897 0.000487388 27 6 -0.000325617 -0.001292587 -0.001463086 28 1 0.001877471 0.000313188 0.001172883 29 1 0.000889676 0.000813395 -0.000216113 30 1 0.001011873 0.000653506 -0.001091315 31 1 -0.001909808 -0.001020762 0.000178561 32 1 -0.001786750 -0.000030169 0.000003957 33 8 -0.000262317 0.001130059 -0.002323174 34 8 0.000242666 -0.001027349 -0.000461373 35 8 0.001107021 -0.000487923 -0.000509858 36 1 -0.000771210 -0.000279216 0.001064202 37 8 -0.000218392 0.000056263 -0.000188041 38 1 -0.000142658 -0.000848510 0.000920438 39 6 -0.000956554 0.001314237 -0.000079063 40 8 0.001992884 -0.001646181 0.000264608 41 8 -0.000415072 -0.000231124 0.000595969 42 6 0.001992043 0.000674066 -0.000475985 43 6 -0.001028602 0.000582773 -0.000254476 44 6 0.000236384 -0.000443220 0.000853581 45 6 -0.000223329 -0.000100037 0.001072534 46 6 -0.000409796 0.000204287 0.000090604 47 1 0.000831207 0.001093405 -0.000158964 48 1 0.000149444 0.000393814 -0.000626878 49 1 0.000294397 0.000386774 -0.000441374 50 1 -0.000328935 -0.000318389 -0.000117560 51 1 -0.000211027 0.000729298 0.000133190 52 8 0.000195662 -0.000118995 -0.000507500 53 8 -0.000156129 -0.000925218 -0.000987172 54 8 0.000073266 -0.001080263 0.000281367 55 1 -0.000119064 -0.000456435 0.000179500 56 8 -0.001062072 -0.000594602 0.000008652 57 1 0.000253162 0.000606459 -0.000587735 58 6 -0.006746999 0.001350915 0.001093092 59 8 0.001167172 -0.001489533 -0.000720065 60 8 0.002241804 -0.001537120 -0.000477781 61 6 0.000150602 0.000840975 -0.000244019 62 1 0.000351537 -0.000237050 0.000381392 63 1 0.000075495 -0.000334063 -0.000364197 64 1 -0.000497154 0.000099426 0.000081301 65 6 0.001633943 -0.001630457 -0.001251749 66 6 0.000563621 0.000710453 0.000597998 67 6 -0.000500991 -0.000215917 0.001078492 68 6 0.000359612 0.000991496 -0.001451464 69 6 0.000193010 0.000803000 0.000521463 70 1 0.000670980 0.000117663 0.000512819 71 1 -0.000245868 -0.000262226 -0.000264086 72 1 0.000576323 -0.000021430 0.000213666 73 1 -0.000832945 0.000090438 0.000037262 74 1 -0.000322259 0.000221725 -0.000156321 75 8 -0.000865533 0.000281420 0.000705292 76 8 0.000152217 -0.000445071 -0.000208800 77 1 0.000220350 0.000059520 0.000016673 78 8 -0.000402700 -0.000194194 -0.001140486 79 1 0.000298346 0.000344668 0.000637187 80 8 -0.000600798 -0.000870464 0.000371728 81 1 0.000477896 0.000800650 0.000079365 82 6 -0.001192125 -0.000634277 -0.000421068 83 8 -0.000054723 -0.000033845 -0.000071534 84 8 0.000326101 0.000779982 0.000362348 85 1 0.000900614 0.000704721 -0.000046047 86 6 0.000124031 -0.000474111 0.000290579 87 1 0.000126872 0.000474445 0.000238736 88 1 -0.000421750 -0.000139279 -0.000041761 89 1 0.000307748 0.000083631 -0.000386388 ------------------------------------------------------------------- Cartesian Forces: Max 0.006746999 RMS 0.000873968 Leave Link 716 at Thu Mar 27 07:36:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007969441 RMS 0.000823002 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 = .82300D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 31 32 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 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00006 0.00205 0.00259 0.00331 0.00414 Eigenvalues --- 0.00479 0.00566 0.00641 0.00715 0.00720 Eigenvalues --- 0.00800 0.00940 0.00999 0.01083 0.01174 Eigenvalues --- 0.01274 0.01282 0.01300 0.01354 0.01390 Eigenvalues --- 0.01407 0.01433 0.01457 0.01486 0.01498 Eigenvalues --- 0.01530 0.01557 0.01620 0.01647 0.01742 Eigenvalues --- 0.01805 0.01860 0.01939 0.02116 0.02155 Eigenvalues --- 0.02218 0.02371 0.02494 0.02663 0.02906 Eigenvalues --- 0.02938 0.03142 0.03204 0.03598 0.03661 Eigenvalues --- 0.03839 0.04087 0.04166 0.04286 0.04300 Eigenvalues --- 0.04409 0.04537 0.04618 0.04630 0.04692 Eigenvalues --- 0.04758 0.04817 0.04871 0.04949 0.05030 Eigenvalues --- 0.05083 0.05125 0.05293 0.05308 0.05347 Eigenvalues --- 0.05443 0.05626 0.05676 0.05717 0.05818 Eigenvalues --- 0.05961 0.06078 0.06124 0.06231 0.06482 Eigenvalues --- 0.06496 0.06601 0.06687 0.06819 0.06838 Eigenvalues --- 0.06857 0.07005 0.07096 0.07177 0.07274 Eigenvalues --- 0.07377 0.07547 0.07633 0.07841 0.08000 Eigenvalues --- 0.08436 0.08886 0.09123 0.09375 0.09473 Eigenvalues --- 0.09578 0.09712 0.10166 0.10238 0.10278 Eigenvalues --- 0.10470 0.10671 0.10720 0.10736 0.11381 Eigenvalues --- 0.11693 0.12128 0.12728 0.13428 0.13553 Eigenvalues --- 0.14281 0.15168 0.15512 0.15763 0.15846 Eigenvalues --- 0.15891 0.15951 0.15984 0.15995 0.15998 Eigenvalues --- 0.16000 0.16002 0.16002 0.16008 0.16009 Eigenvalues --- 0.16022 0.16039 0.16064 0.16073 0.16180 Eigenvalues --- 0.16232 0.16407 0.16576 0.17015 0.17354 Eigenvalues --- 0.17450 0.17742 0.17838 0.18370 0.18681 Eigenvalues --- 0.19036 0.19415 0.19580 0.20000 0.20044 Eigenvalues --- 0.20155 0.20384 0.20655 0.21396 0.22079 Eigenvalues --- 0.22628 0.23513 0.23764 0.24424 0.24567 Eigenvalues --- 0.24838 0.24967 0.24996 0.25011 0.25168 Eigenvalues --- 0.25306 0.25715 0.25949 0.26055 0.26231 Eigenvalues --- 0.26561 0.26760 0.27129 0.27227 0.27374 Eigenvalues --- 0.27565 0.27592 0.27658 0.27893 0.27930 Eigenvalues --- 0.28074 0.28378 0.28946 0.30148 0.30298 Eigenvalues --- 0.30364 0.30431 0.30551 0.30582 0.30608 Eigenvalues --- 0.30647 0.30712 0.30811 0.30846 0.30876 Eigenvalues --- 0.30902 0.30953 0.31075 0.31096 0.31129 Eigenvalues --- 0.31168 0.31300 0.31375 0.31534 0.31638 Eigenvalues --- 0.31701 0.31766 0.31832 0.31923 0.31928 Eigenvalues --- 0.31934 0.31959 0.32113 0.32769 0.33415 Eigenvalues --- 0.33608 0.34471 0.37250 0.37469 0.38143 Eigenvalues --- 0.38672 0.39294 0.40282 0.40580 0.40837 Eigenvalues --- 0.40897 0.41058 0.41351 0.41560 0.41778 Eigenvalues --- 0.42325 0.42629 0.42992 0.43071 0.43142 Eigenvalues --- 0.43256 0.43479 0.43670 0.44048 0.44495 Eigenvalues --- 0.45322 0.45740 0.47269 0.50215 0.51489 Eigenvalues --- 0.52485 0.52559 0.53038 0.53110 0.53439 Eigenvalues --- 0.53491 0.53829 0.53935 0.54105 0.54141 Eigenvalues --- 0.54238 0.54278 0.54605 0.64902 0.65547 Eigenvalues --- 0.76481 0.82065 0.88333 0.89784 0.90303 Eigenvalues --- 0.94742 Eigenvalue 1 is 6.33D-05 Eigenvector: D106 D108 D107 D103 D105 1 0.22246 0.21935 0.20498 0.20371 0.20060 D100 D102 D104 D101 D110 1 0.19766 0.19454 0.18623 0.18017 -0.17062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-6.97694955D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -6.74D-04 SmlDif= 1.00D-05 RMS Error= 0.4204050160D-02 NUsed= 2 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.08251 0.91749 Iteration 1 RMS(Cart)= 0.41452930 RMS(Int)= 0.32550736 Iteration 2 RMS(Cart)= 0.40940064 RMS(Int)= 0.29438605 Iteration 3 RMS(Cart)= 0.49911554 RMS(Int)= 0.25284586 Iteration 4 RMS(Cart)= 0.49282227 RMS(Int)= 0.19276449 Iteration 5 RMS(Cart)= 0.29569129 RMS(Int)= 0.13758541 Iteration 6 RMS(Cart)= 0.22818913 RMS(Int)= 0.09192199 Iteration 7 RMS(Cart)= 0.18490541 RMS(Int)= 0.05701584 Iteration 8 RMS(Cart)= 0.11672842 RMS(Int)= 0.03778615 Iteration 9 RMS(Cart)= 0.08883724 RMS(Int)= 0.03442467 Iteration 10 RMS(Cart)= 0.00714376 RMS(Int)= 0.03442393 Iteration 11 RMS(Cart)= 0.00105480 RMS(Int)= 0.03443664 Iteration 12 RMS(Cart)= 0.00031330 RMS(Int)= 0.03444030 Iteration 13 RMS(Cart)= 0.00007435 RMS(Int)= 0.03444136 Iteration 14 RMS(Cart)= 0.00002330 RMS(Int)= 0.03444166 Iteration 15 RMS(Cart)= 0.00000660 RMS(Int)= 0.03444175 Iteration 16 RMS(Cart)= 0.00000207 RMS(Int)= 0.03444177 Iteration 17 RMS(Cart)= 0.00000062 RMS(Int)= 0.03444178 ITry= 1 IFail=0 DXMaxC= 1.06D+01 DCOld= 1.00D+10 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.42190220 RMS(Int)= 0.28754363 Iteration 2 RMS(Cart)= 0.43663586 RMS(Int)= 0.25335040 Iteration 3 RMS(Cart)= 0.53327169 RMS(Int)= 0.20394005 Iteration 4 RMS(Cart)= 0.38643107 RMS(Int)= 0.14461519 Iteration 5 RMS(Cart)= 0.26109632 RMS(Int)= 0.09464515 Iteration 6 RMS(Cart)= 0.21614257 RMS(Int)= 0.05541025 Iteration 7 RMS(Cart)= 0.11749295 RMS(Int)= 0.03225320 Iteration 8 RMS(Cart)= 0.08975614 RMS(Int)= 0.02761457 Iteration 9 RMS(Cart)= 0.00518763 RMS(Int)= 0.02758999 Iteration 10 RMS(Cart)= 0.00055733 RMS(Int)= 0.02759460 Iteration 11 RMS(Cart)= 0.00014778 RMS(Int)= 0.02759586 Iteration 12 RMS(Cart)= 0.00002910 RMS(Int)= 0.02759619 Iteration 13 RMS(Cart)= 0.00000765 RMS(Int)= 0.02759627 Iteration 14 RMS(Cart)= 0.00000181 RMS(Int)= 0.02759629 Iteration 15 RMS(Cart)= 0.00000047 RMS(Int)= 0.02759630 ITry= 2 IFail=0 DXMaxC= 9.76D+00 DCOld= 1.06D+01 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.43020963 RMS(Int)= 0.24931342 Iteration 2 RMS(Cart)= 0.46176049 RMS(Int)= 0.21128046 Iteration 3 RMS(Cart)= 0.52482709 RMS(Int)= 0.15493917 Iteration 4 RMS(Cart)= 0.31521676 RMS(Int)= 0.09878721 Iteration 5 RMS(Cart)= 0.24048731 RMS(Int)= 0.05504848 Iteration 6 RMS(Cart)= 0.13110800 RMS(Int)= 0.02776783 Iteration 7 RMS(Cart)= 0.09143717 RMS(Int)= 0.02148306 Iteration 8 RMS(Cart)= 0.00447303 RMS(Int)= 0.02143673 Iteration 9 RMS(Cart)= 0.00017518 RMS(Int)= 0.02143671 Iteration 10 RMS(Cart)= 0.00003610 RMS(Int)= 0.02143671 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.02143671 Iteration 12 RMS(Cart)= 0.00000043 RMS(Int)= 0.02143671 ITry= 3 IFail=0 DXMaxC= 8.86D+00 DCOld= 9.76D+00 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.44160440 RMS(Int)= 0.21059264 Iteration 2 RMS(Cart)= 0.48868068 RMS(Int)= 0.16709511 Iteration 3 RMS(Cart)= 0.44945245 RMS(Int)= 0.10921507 Iteration 4 RMS(Cart)= 0.27061485 RMS(Int)= 0.05882036 Iteration 5 RMS(Cart)= 0.16200827 RMS(Int)= 0.02604337 Iteration 6 RMS(Cart)= 0.09973771 RMS(Int)= 0.01608049 Iteration 7 RMS(Cart)= 0.00485242 RMS(Int)= 0.01599529 Iteration 8 RMS(Cart)= 0.00016385 RMS(Int)= 0.01599528 Iteration 9 RMS(Cart)= 0.00001811 RMS(Int)= 0.01599528 Iteration 10 RMS(Cart)= 0.00000121 RMS(Int)= 0.01599528 Iteration 11 RMS(Cart)= 0.00000012 RMS(Int)= 0.01599528 ITry= 4 IFail=0 DXMaxC= 7.93D+00 DCOld= 8.86D+00 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.45168347 RMS(Int)= 0.17120664 Iteration 2 RMS(Cart)= 0.49803061 RMS(Int)= 0.12274730 Iteration 3 RMS(Cart)= 0.35925898 RMS(Int)= 0.06692427 Iteration 4 RMS(Cart)= 0.21055228 RMS(Int)= 0.02707106 Iteration 5 RMS(Cart)= 0.10987653 RMS(Int)= 0.01151096 Iteration 6 RMS(Cart)= 0.00865068 RMS(Int)= 0.01131730 Iteration 7 RMS(Cart)= 0.00018515 RMS(Int)= 0.01131728 Iteration 8 RMS(Cart)= 0.00000721 RMS(Int)= 0.01131728 Iteration 9 RMS(Cart)= 0.00000033 RMS(Int)= 0.01131728 ITry= 5 IFail=0 DXMaxC= 6.82D+00 DCOld= 7.93D+00 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.45560635 RMS(Int)= 0.13158755 Iteration 2 RMS(Cart)= 0.47948164 RMS(Int)= 0.08021996 Iteration 3 RMS(Cart)= 0.27154417 RMS(Int)= 0.03049303 Iteration 4 RMS(Cart)= 0.12015563 RMS(Int)= 0.00793640 Iteration 5 RMS(Cart)= 0.01555762 RMS(Int)= 0.00744151 Iteration 6 RMS(Cart)= 0.00019959 RMS(Int)= 0.00744142 Iteration 7 RMS(Cart)= 0.00000203 RMS(Int)= 0.00744142 Iteration 8 RMS(Cart)= 0.00000005 RMS(Int)= 0.00744142 ITry= 6 IFail=0 DXMaxC= 5.60D+00 DCOld= 6.82D+00 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.45230512 RMS(Int)= 0.09196642 Iteration 2 RMS(Cart)= 0.41402527 RMS(Int)= 0.04143190 Iteration 3 RMS(Cart)= 0.14819661 RMS(Int)= 0.00622252 Iteration 4 RMS(Cart)= 0.02424340 RMS(Int)= 0.00437903 Iteration 5 RMS(Cart)= 0.00028465 RMS(Int)= 0.00437816 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.00437816 ITry= 7 IFail=0 DXMaxC= 4.48D+00 DCOld= 5.60D+00 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.43096731 RMS(Int)= 0.05371746 Iteration 2 RMS(Cart)= 0.25910367 RMS(Int)= 0.01121556 Iteration 3 RMS(Cart)= 0.04101517 RMS(Int)= 0.00213304 Iteration 4 RMS(Cart)= 0.00075108 RMS(Int)= 0.00212031 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00212031 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00212031 ITry= 8 IFail=0 DXMaxC= 3.30D+00 DCOld= 4.48D+00 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.35540516 RMS(Int)= 0.02086409 Iteration 2 RMS(Cart)= 0.07133052 RMS(Int)= 0.00089523 Iteration 3 RMS(Cart)= 0.00191238 RMS(Int)= 0.00065585 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00065585 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065585 ITry= 9 IFail=0 DXMaxC= 2.02D+00 DCOld= 3.30D+00 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53656 -0.00031 -0.00042 -0.00485 -0.00136 2.53520 R2 2.58785 -0.00043 0.00218 -0.02184 -0.00212 2.58573 R3 2.85002 -0.00092 -0.00216 -0.01674 -0.00551 2.84451 R4 2.88364 -0.00015 0.00064 0.00191 0.00103 2.88466 R5 2.07374 -0.00017 0.00028 -0.01045 -0.00181 2.07193 R6 2.71651 -0.00024 -0.00218 0.03456 0.00476 2.72127 R7 2.65223 -0.00136 -0.00124 -0.03228 -0.00770 2.64454 R8 2.91163 -0.00029 -0.00063 0.00166 -0.00037 2.91126 R9 2.07470 -0.00052 -0.00038 -0.01010 -0.00240 2.07229 R10 2.68641 0.00068 -0.00068 0.00954 0.00123 2.68765 R11 2.83434 -0.00005 0.00027 0.00300 0.00083 2.83517 R12 2.07145 -0.00039 -0.00069 -0.01699 -0.00408 2.06736 R13 2.70340 -0.00076 -0.00219 0.00392 -0.00141 2.70200 R14 2.04944 -0.00022 -0.00053 -0.00741 -0.00202 2.04742 R15 2.72068 0.00216 0.00346 0.01322 0.00611 2.72679 R16 1.83324 0.00000 0.00010 -0.00268 -0.00044 1.83280 R17 1.83332 0.00014 0.00042 -0.00091 0.00024 1.83356 R18 2.54810 -0.00034 -0.00045 -0.01918 -0.00428 2.54382 R19 2.28467 0.00017 0.00097 -0.00913 -0.00086 2.28382 R20 2.72327 0.00084 -0.00007 -0.00240 -0.00055 2.72272 R21 2.06852 -0.00073 -0.00133 -0.00281 -0.00189 2.06663 R22 2.06454 -0.00041 -0.00092 -0.00735 -0.00239 2.06215 R23 2.06495 -0.00080 -0.00183 -0.00860 -0.00355 2.06140 R24 2.87933 -0.00037 0.00229 0.00430 0.00291 2.88223 R25 2.07671 -0.00046 -0.00033 -0.02036 -0.00440 2.07231 R26 2.69916 0.00351 0.00194 0.06050 0.01504 2.71419 R27 2.89615 0.00078 0.00139 -0.01598 -0.00180 2.89435 R28 2.90732 0.00124 -0.00249 0.00110 -0.00228 2.90504 R29 2.07003 -0.00054 0.00084 -0.02622 -0.00441 2.06562 R30 2.65910 0.00250 0.00265 -0.01255 0.00125 2.66035 R31 2.71226 0.00208 -0.00310 0.08435 0.01377 2.72604 R32 2.92042 0.00004 0.00382 -0.07866 -0.01242 2.90800 R33 2.07498 -0.00037 -0.00033 -0.00027 -0.00039 2.07460 R34 2.68598 0.00066 0.00011 -0.06077 -0.01204 2.67394 R35 2.97945 -0.00093 -0.01143 0.10080 0.00759 2.98704 R36 2.07413 -0.00075 -0.00187 -0.00080 -0.00203 2.07210 R37 2.67366 -0.00090 -0.00187 0.02342 0.00281 2.67648 R38 2.06250 -0.00066 -0.00079 -0.01404 -0.00360 2.05890 R39 2.71253 -0.00013 0.00117 -0.01902 -0.00264 2.70990 R40 1.85007 0.00042 0.00057 0.02254 0.00508 1.85514 R41 1.84345 -0.00074 -0.00135 0.00176 -0.00100 1.84246 R42 2.52393 -0.00273 -0.00398 -0.01297 -0.00658 2.51735 R43 2.28929 -0.00001 0.00055 -0.00817 -0.00109 2.28820 R44 1.86053 -0.00073 -0.00154 -0.00159 -0.00186 1.85866 R45 2.89511 0.00095 0.00164 -0.00123 0.00131 2.89642 R46 2.07363 -0.00044 0.00134 -0.01967 -0.00259 2.07103 R47 2.70298 -0.00022 -0.00170 0.01445 0.00127 2.70425 R48 2.87962 -0.00236 -0.00248 -0.01582 -0.00565 2.87397 R49 2.91467 0.00175 0.00471 -0.00880 0.00287 2.91755 R50 2.07191 -0.00050 -0.00048 0.00069 -0.00034 2.07157 R51 2.69330 -0.00011 -0.00190 0.02549 0.00311 2.69641 R52 2.65351 -0.00065 -0.00191 -0.03798 -0.00951 2.64401 R53 2.90589 0.00022 0.00165 -0.03234 -0.00469 2.90120 R54 2.07811 -0.00038 -0.00057 0.00149 -0.00027 2.07783 R55 2.68186 -0.00021 -0.00132 -0.01916 -0.00515 2.67671 R56 2.97469 0.00081 -0.00045 0.04619 0.00882 2.98351 R57 2.06664 -0.00044 -0.00050 -0.00857 -0.00221 2.06442 R58 2.69632 0.00019 -0.00046 0.01567 0.00267 2.69899 R59 2.05582 -0.00036 -0.00035 -0.00217 -0.00078 2.05504 R60 2.72399 -0.00045 -0.00090 -0.04037 -0.00898 2.71501 R61 1.84219 0.00002 -0.00017 0.00896 0.00163 1.84382 R62 1.84567 0.00087 0.00152 0.00133 0.00178 1.84745 R63 2.52335 -0.00049 -0.00021 0.00010 -0.00019 2.52317 R64 2.29581 0.00074 0.00005 -0.00073 -0.00010 2.29571 R65 2.72955 0.00040 0.00063 0.00547 0.00173 2.73128 R66 2.05975 -0.00056 -0.00110 -0.00565 -0.00223 2.05752 R67 2.06521 -0.00050 -0.00096 -0.00741 -0.00244 2.06277 R68 2.06514 -0.00050 -0.00098 -0.00473 -0.00192 2.06322 R69 2.94793 -0.00075 -0.00236 -0.00827 -0.00403 2.94390 R70 2.07024 -0.00083 -0.00139 -0.02514 -0.00642 2.06382 R71 2.65936 0.00101 0.00211 0.07303 0.01669 2.67605 R72 2.90163 -0.00012 0.00017 -0.00397 -0.00063 2.90101 R73 2.93847 -0.00009 -0.00085 -0.00479 -0.00183 2.93664 R74 2.06562 -0.00037 -0.00039 -0.01635 -0.00366 2.06196 R75 2.73466 0.00036 0.00176 0.01871 0.00554 2.74020 R76 2.60012 -0.00055 -0.00083 -0.00072 -0.00098 2.59914 R77 2.90310 0.00031 -0.00037 -0.01637 -0.00368 2.89942 R78 2.07725 -0.00034 0.00002 -0.00977 -0.00194 2.07532 R79 2.69151 0.00035 0.00026 0.00062 0.00039 2.69190 R80 2.89079 0.00079 0.00052 0.02985 0.00654 2.89733 R81 2.07336 -0.00060 -0.00103 -0.01882 -0.00480 2.06856 R82 2.67702 -0.00040 -0.00150 -0.01541 -0.00458 2.67244 R83 2.07222 -0.00013 0.00013 0.01365 0.00286 2.07508 R84 1.84266 -0.00001 -0.00007 -0.00187 -0.00044 1.84222 R85 1.83701 -0.00046 -0.00061 -0.00342 -0.00129 1.83572 R86 1.84816 0.00033 0.00023 0.00175 0.00058 1.84874 R87 2.54815 0.00006 0.00013 -0.02837 -0.00555 2.54260 R88 2.28648 0.00059 0.00064 0.02246 0.00513 2.29162 R89 2.72178 0.00012 0.00027 0.01031 0.00233 2.72411 R90 2.06112 -0.00055 -0.00106 -0.00788 -0.00263 2.05848 R91 2.06776 -0.00041 -0.00075 -0.01042 -0.00283 2.06492 R92 2.06578 -0.00048 -0.00092 -0.00625 -0.00217 2.06361 A1 2.17027 0.00023 -0.00162 0.03124 0.00441 2.17468 A2 2.12408 0.00015 -0.00279 0.00121 -0.00248 2.12160 A3 1.98883 -0.00039 0.00435 -0.03213 -0.00201 1.98682 A4 1.93597 0.00008 0.00205 -0.05498 -0.00891 1.92706 A5 1.94092 0.00019 -0.00047 0.01447 0.00230 1.94321 A6 1.90228 -0.00096 -0.00507 0.09538 0.01407 1.91635 A7 1.89365 0.00018 0.00105 0.03522 0.00809 1.90174 A8 1.92908 0.00035 0.00249 -0.05151 -0.00780 1.92127 A9 1.86067 0.00017 -0.00008 -0.03907 -0.00782 1.85285 A10 1.90976 -0.00023 -0.00118 -0.02235 -0.00591 1.90385 A11 1.89550 0.00005 0.00049 -0.00418 -0.00030 1.89519 A12 1.92537 0.00037 0.00287 0.02652 0.00826 1.93364 A13 1.89314 -0.00015 -0.00263 -0.00529 -0.00358 1.88955 A14 1.88394 0.00016 0.00189 0.02171 0.00628 1.89022 A15 1.95554 -0.00021 -0.00157 -0.01737 -0.00508 1.95046 A16 1.93257 -0.00012 -0.00024 -0.00103 -0.00079 1.93177 A17 1.85824 0.00010 0.00262 0.03441 0.00959 1.86782 A18 1.93602 0.00001 0.00065 -0.03606 -0.00644 1.92957 A19 1.92048 0.00005 0.00090 0.00919 0.00280 1.92328 A20 1.96480 0.00001 -0.00240 0.02189 0.00209 1.96688 A21 1.84681 -0.00003 -0.00127 -0.02821 -0.00695 1.83987 A22 2.12878 -0.00001 0.00186 -0.04386 -0.00720 2.12158 A23 2.06873 0.00010 -0.00060 0.00389 0.00033 2.06906 A24 2.08564 -0.00009 -0.00124 0.03965 0.00684 2.09248 A25 2.01984 -0.00039 -0.00363 0.05959 0.00801 2.02785 A26 2.00800 0.00596 0.01432 -0.12092 -0.00987 1.99813 A27 1.86680 0.00045 0.00036 0.00777 0.00191 1.86871 A28 1.88243 0.00008 0.00167 0.00781 0.00323 1.88565 A29 2.06615 0.00005 0.00379 -0.03655 -0.00356 2.06259 A30 2.11956 -0.00088 -0.00485 0.02526 0.00016 2.11972 A31 2.09705 0.00088 0.00145 0.00260 0.00193 2.09898 A32 2.12486 0.00165 0.00669 -0.04210 -0.00173 2.12313 A33 1.94361 0.00068 0.00109 -0.00953 -0.00082 1.94280 A34 1.83816 0.00011 -0.00073 -0.01044 -0.00281 1.83534 A35 1.92832 0.00041 0.00416 0.01888 0.00793 1.93626 A36 1.91262 -0.00034 -0.00138 0.00724 0.00007 1.91269 A37 1.91743 -0.00069 -0.00284 -0.01152 -0.00514 1.91229 A38 1.92237 -0.00014 -0.00024 0.00580 0.00092 1.92329 A39 1.89570 0.00045 -0.00149 -0.06178 -0.01416 1.88154 A40 1.91993 -0.00080 0.00440 0.01713 0.00476 1.92469 A41 1.97641 -0.00224 -0.01200 -0.01496 -0.01301 1.96339 A42 1.91606 0.00005 0.01011 0.01305 0.01353 1.92959 A43 1.89292 -0.00020 -0.00548 -0.00345 -0.00694 1.88597 A44 1.86219 0.00280 0.00488 0.05259 0.01653 1.87872 A45 1.89740 0.00054 0.00146 -0.03397 -0.00482 1.89259 A46 1.97070 -0.00080 -0.00003 0.01725 0.00064 1.97134 A47 1.98249 0.00028 0.00263 -0.04088 -0.00499 1.97751 A48 1.88091 -0.00050 0.00825 -0.08630 -0.00873 1.87218 A49 1.81617 -0.00244 -0.01291 -0.01228 -0.01574 1.80044 A50 1.90714 0.00271 0.00000 0.14671 0.03094 1.93808 A51 1.93760 0.00027 0.00102 -0.10122 -0.02202 1.91558 A52 1.88329 -0.00063 -0.00171 -0.05941 -0.01262 1.87067 A53 1.95360 0.00104 0.00043 0.12933 0.02660 1.98020 A54 1.87034 -0.00060 -0.00887 0.02753 -0.00238 1.86796 A55 1.88882 -0.00070 0.00082 -0.01722 -0.00195 1.88687 A56 1.92866 0.00056 0.00798 0.01697 0.01084 1.93950 A57 1.95930 0.00049 0.00357 -0.01632 -0.00585 1.95345 A58 1.84026 0.00023 -0.00103 0.05036 0.01026 1.85052 A59 1.89386 -0.00002 0.01243 -0.17545 -0.01991 1.87395 A60 1.89220 -0.00009 -0.00174 -0.00669 -0.00109 1.89112 A61 1.95025 -0.00018 -0.00237 0.05258 0.00941 1.95966 A62 1.92495 -0.00043 -0.01137 0.09971 0.00749 1.93244 A63 1.89177 -0.00125 -0.00212 0.01413 0.00169 1.89347 A64 1.90131 0.00054 0.00114 0.15157 0.03321 1.93452 A65 1.89819 0.00093 0.00764 -0.05532 -0.00445 1.89374 A66 1.91217 0.00089 0.00240 0.07117 0.01034 1.92251 A67 1.92570 -0.00040 -0.00565 -0.09386 -0.02240 1.90330 A68 1.93397 -0.00072 -0.00329 -0.08325 -0.01826 1.91571 A69 2.05532 0.00009 0.00803 -0.05646 -0.00543 2.04989 A70 2.06883 0.00797 0.00525 0.01796 0.00884 2.07768 A71 1.85765 0.00224 0.00497 0.00045 0.00507 1.86272 A72 1.85816 -0.00146 -0.00185 -0.01822 -0.00549 1.85267 A73 2.02607 0.00205 0.00379 0.01608 0.00682 2.03289 A74 2.11723 -0.00091 -0.00513 0.00075 -0.00516 2.11207 A75 2.13890 -0.00114 0.00156 -0.02559 -0.00374 2.13516 A76 1.96135 0.00025 -0.00689 -0.02508 -0.01191 1.94945 A77 1.88951 -0.00015 0.00083 0.01944 0.00471 1.89422 A78 1.89036 -0.00026 0.00139 0.00703 0.00266 1.89302 A79 1.95848 0.00152 0.00462 -0.06424 -0.00821 1.95027 A80 1.91789 0.00071 0.00728 -0.00654 0.00605 1.92395 A81 1.86142 -0.00035 -0.00064 0.04714 0.00882 1.87024 A82 1.94531 -0.00143 -0.01299 -0.00148 -0.01337 1.93194 A83 1.93826 0.00052 0.00123 0.00500 0.00219 1.94045 A84 1.96956 -0.00018 0.00317 -0.02541 -0.00198 1.96758 A85 1.84877 0.00072 0.00112 -0.04058 -0.00689 1.84187 A86 1.83696 -0.00066 -0.00374 -0.00744 -0.00513 1.83182 A87 1.93044 -0.00060 -0.00380 0.02515 0.00121 1.93165 A88 1.94177 0.00018 0.00191 0.04603 0.01106 1.95284 A89 1.95755 -0.00072 0.00929 -0.02775 0.00387 1.96142 A90 1.88388 0.00001 -0.00560 -0.01640 -0.00886 1.87502 A91 1.94430 0.00102 0.00266 0.02298 0.00711 1.95140 A92 1.88363 0.00023 -0.00508 -0.00975 -0.00717 1.87646 A93 1.85965 -0.00007 -0.00406 0.02396 0.00076 1.86041 A94 1.93452 -0.00050 0.00276 0.00642 0.00410 1.93862 A95 1.96610 0.00114 0.00927 0.00479 0.01048 1.97658 A96 1.85470 0.00001 -0.00549 0.02205 -0.00126 1.85343 A97 1.92427 -0.00096 0.00210 -0.05533 -0.00899 1.91528 A98 1.90948 0.00005 -0.00499 0.00364 -0.00426 1.90522 A99 1.93186 -0.00068 -0.00150 0.03923 0.00624 1.93810 A100 1.87354 0.00045 -0.00010 -0.01587 -0.00323 1.87031 A101 1.86671 0.00029 0.00269 -0.01197 0.00011 1.86682 A102 1.92352 -0.00126 -0.00513 0.07178 0.00927 1.93279 A103 1.92789 0.00015 -0.00355 -0.01819 -0.00714 1.92075 A104 1.90209 -0.00026 0.00175 0.01450 0.00469 1.90679 A105 1.90811 0.00011 0.00487 -0.03238 -0.00153 1.90658 A106 1.93406 0.00094 -0.00040 -0.02364 -0.00516 1.92890 A107 1.98759 0.00142 0.00937 0.02422 0.01419 2.00178 A108 2.07165 -0.00097 0.00194 0.06739 0.01542 2.08707 A109 1.87463 -0.00002 0.00232 0.02111 0.00655 1.88117 A110 1.83931 -0.00027 -0.00262 0.03312 0.00400 1.84331 A111 1.97275 0.00028 0.00066 0.00710 0.00239 1.97514 A112 2.14343 -0.00125 -0.00123 -0.01029 -0.00297 2.14046 A113 2.16202 0.00117 0.00390 -0.02555 -0.00090 2.16112 A114 2.02118 0.00037 0.00077 -0.00593 -0.00042 2.02076 A115 1.83583 -0.00009 -0.00073 -0.00150 -0.00103 1.83481 A116 1.92328 -0.00006 0.00005 0.00139 0.00033 1.92361 A117 1.92112 0.00016 0.00006 -0.00153 -0.00024 1.92088 A118 1.93637 0.00008 0.00094 0.00698 0.00233 1.93870 A119 1.93594 -0.00007 -0.00041 -0.00745 -0.00190 1.93404 A120 1.91039 -0.00002 0.00006 0.00194 0.00045 1.91084 A121 1.88255 -0.00032 -0.00011 -0.03220 -0.00655 1.87600 A122 1.97495 -0.00001 0.00148 0.01534 0.00449 1.97943 A123 1.90264 0.00107 0.00596 0.06633 0.01928 1.92192 A124 1.84686 0.00018 -0.00021 -0.01622 -0.00343 1.84344 A125 1.88495 -0.00011 -0.00121 0.01342 0.00142 1.88637 A126 1.96727 -0.00085 -0.00608 -0.04969 -0.01606 1.95121 A127 1.93369 0.00024 0.00081 -0.01146 -0.00149 1.93220 A128 1.90668 -0.00024 0.00019 0.00944 0.00194 1.90862 A129 1.95761 -0.00013 0.00012 0.00686 0.00155 1.95917 A130 1.88881 -0.00003 -0.00174 0.00071 -0.00153 1.88728 A131 1.88472 -0.00010 -0.00012 0.04548 0.00896 1.89368 A132 1.89059 0.00026 0.00066 -0.05209 -0.00973 1.88086 A133 1.93759 0.00044 0.00248 0.01086 0.00446 1.94206 A134 1.89842 -0.00018 0.00002 0.00148 0.00040 1.89882 A135 1.89084 0.00008 0.00007 0.00932 0.00196 1.89281 A136 1.91071 -0.00012 -0.00175 0.00627 -0.00047 1.91024 A137 1.91443 -0.00036 -0.00234 -0.02708 -0.00767 1.90676 A138 1.91157 0.00016 0.00157 -0.00070 0.00139 1.91296 A139 1.92794 -0.00037 -0.00119 0.05209 0.00916 1.93710 A140 1.86351 0.00001 -0.00154 -0.01500 -0.00459 1.85892 A141 1.94728 0.00015 0.00258 -0.02685 -0.00273 1.94455 A142 1.85454 -0.00001 -0.00108 0.00035 -0.00095 1.85359 A143 2.01948 0.00029 0.00130 -0.00416 0.00045 2.01993 A144 1.83979 -0.00008 -0.00051 -0.00992 -0.00252 1.83727 A145 1.87560 0.00000 -0.00224 -0.00814 -0.00404 1.87155 A146 1.96100 -0.00001 0.00554 0.11581 0.02874 1.98974 A147 1.89325 0.00002 0.00283 -0.01499 -0.00019 1.89306 A148 1.86941 0.00030 0.00155 -0.01053 -0.00069 1.86872 A149 1.93010 -0.00050 -0.00593 -0.04173 -0.01430 1.91580 A150 1.93386 0.00017 -0.00204 -0.04077 -0.01031 1.92355 A151 2.01586 -0.00011 -0.00088 0.03890 0.00675 2.02261 A152 1.85903 -0.00009 0.00056 0.03630 0.00782 1.86684 A153 1.85947 0.00023 0.00045 -0.02420 -0.00439 1.85509 A154 1.88207 0.00059 0.00371 -0.02501 -0.00129 1.88078 A155 1.91469 0.00074 0.00213 0.07745 0.01760 1.93230 A156 2.20020 -0.00114 -0.00253 -0.07118 -0.01678 2.18342 A157 2.16788 0.00040 0.00048 -0.00525 -0.00058 2.16730 A158 2.01674 -0.00014 -0.00036 0.01636 0.00292 2.01965 A159 1.84255 -0.00002 -0.00038 -0.00570 -0.00152 1.84104 A160 1.92671 0.00032 0.00136 0.00418 0.00219 1.92890 A161 1.92740 -0.00027 -0.00100 -0.01646 -0.00429 1.92311 A162 1.93166 -0.00006 -0.00016 0.00135 0.00011 1.93177 A163 1.93240 0.00009 0.00035 0.01142 0.00263 1.93503 A164 1.90285 -0.00005 -0.00016 0.00483 0.00081 1.90365 D1 -0.06405 0.00004 0.00698 0.04917 0.01683 -0.04722 D2 3.08721 0.00000 0.00221 0.08677 0.01958 3.10679 D3 3.08055 0.00018 0.01587 -0.08650 -0.00142 3.07912 D4 -0.05138 0.00013 0.01110 -0.04889 0.00133 -0.05005 D5 -0.23743 -0.00007 -0.01528 0.22452 0.02960 -0.20783 D6 2.90136 -0.00020 -0.02360 0.35086 0.04661 2.94797 D7 -2.40227 0.00064 -0.03863 0.35881 0.03315 -2.36912 D8 0.77064 -0.00101 -0.06780 0.67821 0.06780 0.83844 D9 0.74204 0.00077 -0.03056 0.23615 0.01671 0.75875 D10 -2.36824 -0.00089 -0.05974 0.55555 0.05136 -2.31688 D11 1.06671 -0.00001 -0.00273 0.06483 0.01027 1.07698 D12 -0.99689 0.00028 0.00082 0.08640 0.01811 -0.97879 D13 3.13684 0.00027 0.00060 0.09372 0.01931 -3.12704 D14 -1.04240 -0.00042 -0.00515 0.04776 0.00454 -1.03786 D15 -3.10600 -0.00013 -0.00159 0.06933 0.01238 -3.09363 D16 1.02772 -0.00014 -0.00181 0.07665 0.01358 1.04131 D17 -3.08870 -0.00015 -0.00169 0.02851 0.00406 -3.08464 D18 1.13088 0.00013 0.00187 0.05008 0.01189 1.14278 D19 -1.01858 0.00012 0.00165 0.05740 0.01310 -1.00548 D20 0.79320 0.00030 0.01396 -0.25494 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D39 2.91950 -0.00006 0.00757 -0.30546 -0.05351 2.86599 D40 -2.26185 -0.00018 -0.00088 -0.31465 -0.06375 -2.32560 D41 0.86998 -0.00014 0.00394 -0.35280 -0.06658 0.80340 D42 1.96605 -0.00018 0.00163 -0.29918 -0.05821 1.90784 D43 -1.18531 -0.00014 0.00645 -0.33734 -0.06104 -1.24634 D44 1.59542 -0.00021 -0.02908 0.02804 -0.02362 1.57180 D45 -0.58107 -0.00006 -0.02746 0.04070 -0.01919 -0.60026 D46 -2.67937 -0.00011 -0.02638 0.03521 -0.01932 -2.69869 D47 2.11669 -0.00031 -0.04422 0.65669 0.08964 2.20633 D48 -2.08697 0.00035 -0.04191 0.83711 0.12304 -1.96393 D49 0.02269 0.00036 -0.04059 0.79359 0.11808 0.14077 D50 0.34012 -0.00062 -0.00348 0.11467 0.01950 0.35962 D51 -2.83237 0.00098 0.02531 -0.20004 -0.01475 -2.84712 D52 0.46444 0.00013 0.03103 0.13521 0.05807 0.52251 D53 2.53626 0.00014 0.02952 0.13263 0.05605 2.59231 D54 -1.67149 0.00025 0.03098 0.14328 0.05964 -1.61185 D55 -3.10029 0.00072 -0.00786 1.06731 0.20463 -2.89566 D56 1.11023 0.00029 -0.00936 0.83526 0.15698 1.26721 D57 -1.02356 0.00086 -0.00315 0.95365 0.18740 -0.83616 D58 1.08540 0.00087 -0.02200 1.07918 0.19403 1.27943 D59 -0.98726 0.00044 -0.02350 0.84713 0.14638 -0.84088 D60 -3.12106 0.00101 -0.01730 0.96552 0.17680 -2.94425 D61 -0.99640 -0.00066 -0.02334 1.01022 0.17833 -0.81807 D62 -3.06907 -0.00109 -0.02484 0.77816 0.13068 -2.93838 D63 1.08033 -0.00052 -0.01864 0.89656 0.16110 1.24143 D64 1.00063 -0.00016 -0.07358 0.69942 0.06370 1.06433 D65 -1.08450 -0.00025 -0.08089 0.75677 0.06973 -1.01476 D66 -3.13229 -0.00160 -0.08251 0.72459 0.06120 -3.07109 D67 2.59096 -0.00052 -0.08955 -0.37979 -0.16639 2.42457 D68 -0.59735 -0.00054 -0.08370 -0.58644 -0.20185 -0.79920 D69 -1.58676 -0.00153 -0.10268 -0.46987 -0.19686 -1.78362 D70 1.50812 -0.00155 -0.09683 -0.67652 -0.23232 1.27580 D71 0.47627 -0.00007 -0.09102 -0.42796 -0.17556 0.30071 D72 -2.71204 -0.00009 -0.08517 -0.63460 -0.21102 -2.92306 D73 1.23704 -0.00014 -0.02457 0.31863 0.03990 1.27694 D74 -0.80763 0.00081 -0.01341 0.37753 0.06185 -0.74578 D75 -2.93339 -0.00012 -0.02250 0.31494 0.03995 -2.89344 D76 -0.84926 0.00062 -0.03592 0.43908 0.05365 -0.79561 D77 -2.89393 0.00157 -0.02477 0.49798 0.07560 -2.81833 D78 1.26349 0.00064 -0.03385 0.43539 0.05371 1.31720 D79 -3.03332 -0.00265 -0.03806 0.25781 0.01469 -3.01864 D80 1.20520 -0.00170 -0.02690 0.31672 0.03663 1.24183 D81 -0.92057 -0.00263 -0.03599 0.25413 0.01474 -0.90583 D82 -0.04673 -0.00072 0.09456 -1.22025 -0.14956 -0.19628 D83 -2.14252 -0.00056 0.08714 -1.13030 -0.13813 -2.28065 D84 2.17762 0.00121 0.09802 -1.14395 -0.13028 2.04734 D85 1.46419 0.00000 0.01089 0.36046 0.08216 1.54635 D86 -2.75864 -0.00073 0.00592 0.29062 0.06422 -2.69443 D87 -0.75350 -0.00134 0.00892 0.24981 0.05954 -0.69396 D88 0.77648 0.00070 -0.05201 1.00942 0.14866 0.92514 D89 2.83336 0.00100 -0.05285 1.02341 0.15047 2.98383 D90 -1.38762 0.00061 -0.06053 1.07962 0.15466 -1.23296 D91 2.82904 -0.00026 -0.05876 0.89867 0.12053 2.94958 D92 -1.39726 0.00004 -0.05959 0.91266 0.12234 -1.27492 D93 0.66494 -0.00035 -0.06728 0.96887 0.12654 0.79148 D94 -1.37398 -0.00030 -0.05377 0.92460 0.13099 -1.24300 D95 0.68289 -0.00001 -0.05461 0.93859 0.13280 0.81569 D96 2.74510 -0.00039 -0.06229 0.99480 0.13699 2.88209 D97 1.44398 -0.00032 -0.00795 -0.42390 -0.09120 1.35279 D98 -2.69846 0.00021 -0.00582 -0.47919 -0.10307 -2.80153 D99 -0.65553 -0.00060 -0.01157 -0.44660 -0.10101 -0.75654 D100 -1.96021 0.00060 0.07430 -1.63447 -0.25293 -2.21314 D101 0.10654 -0.00008 0.07381 -1.48656 -0.22400 -0.11746 D102 2.23539 -0.00045 0.06618 -1.61130 -0.25696 1.97843 D103 2.29718 0.00009 0.07460 -1.68256 -0.26145 2.03573 D104 -1.91925 -0.00058 0.07411 -1.53465 -0.23252 -2.15177 D105 0.20960 -0.00096 0.06648 -1.65938 -0.26547 -0.05588 D106 0.17217 0.00080 0.09143 -1.83641 -0.27621 -0.10404 D107 2.23892 0.00013 0.09094 -1.68849 -0.24728 1.99164 D108 -1.91542 -0.00025 0.08331 -1.81323 -0.28024 -2.19565 D109 2.17102 0.00053 -0.05751 1.30023 0.20003 2.37105 D110 0.00153 0.00004 -0.06939 1.41015 0.21523 0.21675 D111 -2.10450 0.00056 -0.05800 1.31550 0.20502 -1.89948 D112 2.30203 -0.00039 -0.01800 0.03170 -0.01166 2.29037 D113 -1.91586 -0.00121 -0.01714 0.08119 -0.00085 -1.91671 D114 0.22712 -0.00078 -0.02347 0.08783 -0.00596 0.22117 D115 -0.12157 -0.00075 0.02900 -0.12349 0.00429 -0.11728 D116 3.06738 -0.00074 0.02324 0.08517 0.04030 3.10767 D117 -3.05452 -0.00006 -0.00516 0.34844 0.06452 -2.99000 D118 1.14946 0.00141 -0.00153 0.26209 0.05085 1.20031 D119 -0.96684 0.00034 -0.00515 0.30200 0.05523 -0.91161 D120 1.14979 -0.00068 -0.01512 0.34136 0.05307 1.20286 D121 -0.92941 0.00079 -0.01150 0.25502 0.03941 -0.89001 D122 -3.04571 -0.00027 -0.01511 0.29493 0.04378 -3.00192 D123 -1.00498 0.00030 -0.00270 0.38108 0.07350 -0.93148 D124 -3.08418 0.00177 0.00093 0.29473 0.05983 -3.02435 D125 1.08271 0.00071 -0.00269 0.33465 0.06421 1.14692 D126 1.25056 -0.00042 -0.01165 0.02830 -0.00606 1.24450 D127 -0.81031 -0.00049 -0.01765 0.00446 -0.01682 -0.82713 D128 -2.86994 0.00038 -0.01342 -0.04889 -0.02328 -2.89322 D129 2.37493 -0.00125 -0.02113 0.12373 0.00364 2.37857 D130 -0.87009 0.00095 0.02426 -0.17479 -0.01064 -0.88073 D131 -1.84203 -0.00079 -0.01791 0.14087 0.01025 -1.83178 D132 1.19614 0.00140 0.02748 -0.15765 -0.00403 1.19211 D133 0.25128 -0.00097 -0.01684 0.16156 0.01541 0.26669 D134 -2.99373 0.00122 0.02855 -0.13696 0.00113 -2.99261 D135 1.44260 -0.00008 0.01852 0.06243 0.03092 1.47353 D136 -0.63013 0.00006 0.02291 0.10143 0.04313 -0.58701 D137 -2.75776 0.00004 0.02154 0.08996 0.03951 -2.71825 D138 -0.61526 0.00052 0.02034 0.08521 0.03725 -0.57800 D139 -2.68799 0.00066 0.02473 0.12420 0.04945 -2.63854 D140 1.46757 0.00065 0.02336 0.11274 0.04584 1.51341 D141 -2.74386 -0.00008 0.01529 0.07075 0.02938 -2.71448 D142 1.46659 0.00006 0.01968 0.10974 0.04158 1.50817 D143 -0.66103 0.00005 0.01832 0.09828 0.03797 -0.62306 D144 -0.41990 -0.00004 0.00509 -0.18306 -0.03164 -0.45154 D145 -2.53629 -0.00013 0.00423 -0.16970 -0.02983 -2.56612 D146 1.65543 0.00089 0.01003 -0.22012 -0.03411 1.62132 D147 -2.66057 -0.00077 -0.01754 0.03403 -0.01078 -2.67135 D148 -0.55875 -0.00004 -0.01749 0.02943 -0.01163 -0.57039 D149 1.47632 -0.00113 -0.02331 0.06423 -0.01039 1.46593 D150 0.84122 -0.00065 -0.04436 0.18167 -0.00819 0.83302 D151 2.93189 0.00008 -0.04876 0.20317 -0.00820 2.92369 D152 -1.32635 0.00014 -0.05085 0.16872 -0.01717 -1.34352 D153 2.91410 -0.00092 -0.04906 0.13877 -0.02140 2.89270 D154 -1.27841 -0.00019 -0.05345 0.16027 -0.02141 -1.29982 D155 0.74653 -0.00013 -0.05554 0.12581 -0.03038 0.71616 D156 -1.29057 -0.00142 -0.05060 0.15405 -0.01991 -1.31049 D157 0.80010 -0.00070 -0.05500 0.17555 -0.01992 0.78018 D158 2.82505 -0.00064 -0.05709 0.14110 -0.02890 2.79615 D159 0.83778 0.00052 0.00564 -0.05755 -0.00593 0.83185 D160 2.97792 0.00020 0.01605 -0.06215 0.00371 2.98162 D161 -1.26024 0.00017 0.00908 -0.05649 -0.00225 -1.26249 D162 -2.11745 0.00049 0.03637 -0.34263 -0.03227 -2.14972 D163 -0.07401 -0.00003 0.03771 -0.30733 -0.02392 -0.09794 D164 2.02637 0.00053 0.04461 -0.35276 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0.21552 0.05316 -2.51246 D183 1.60685 0.00008 0.00393 0.08882 0.02171 1.62856 D184 -0.50210 -0.00002 0.00889 0.16929 0.04274 -0.45936 D185 1.68078 0.00022 0.00959 0.24728 0.05901 1.73979 D186 -0.42993 0.00007 0.00341 0.12058 0.02756 -0.40237 D187 -2.53887 -0.00003 0.00838 0.20105 0.04858 -2.49029 D188 -0.52308 0.00050 0.01182 0.24934 0.06160 -0.46148 D189 -2.63379 0.00035 0.00564 0.12264 0.03016 -2.60363 D190 1.54045 0.00025 0.01061 0.20311 0.05118 1.59163 D191 -0.69015 -0.00019 -0.00138 -0.04432 -0.01022 -0.70037 D192 -2.74786 0.00009 -0.00191 -0.00323 -0.00251 -2.75037 D193 1.47887 0.00057 0.00295 0.01751 0.00639 1.48527 D194 -1.41603 0.00004 -0.02508 -0.71988 -0.16915 -1.58518 D195 1.69591 -0.00005 -0.02216 -0.68200 -0.15869 1.53723 D196 0.62499 0.00017 -0.02266 -0.71492 -0.16562 0.45937 D197 -2.54625 0.00009 -0.01975 -0.67705 -0.15516 -2.70141 D198 2.65889 -0.00016 -0.02714 -0.75478 -0.17798 2.48091 D199 -0.51235 -0.00024 -0.02422 -0.71690 -0.16752 -0.67987 D200 1.70745 0.00004 0.00278 0.14671 0.03208 1.73953 D201 -0.39597 0.00003 0.00339 0.13125 0.02962 -0.36635 D202 -2.47258 -0.00009 0.00145 0.12591 0.02660 -2.44598 D203 -0.37179 0.00008 0.00431 0.14689 0.03366 -0.33813 D204 -2.47521 0.00007 0.00492 0.13143 0.03120 -2.44401 D205 1.73136 -0.00005 0.00298 0.12610 0.02818 1.75954 D206 -2.46821 0.00000 0.00328 0.20151 0.04357 -2.42464 D207 1.71155 -0.00001 0.00389 0.18605 0.04111 1.75267 D208 -0.36506 -0.00014 0.00196 0.18072 0.03809 -0.32697 D209 1.13335 -0.00002 -0.00386 -0.10173 -0.02428 1.10907 D210 -0.97351 -0.00016 -0.00391 -0.09384 -0.02269 -0.99621 D211 -3.01272 -0.00016 -0.00318 -0.12004 -0.02725 -3.03997 D212 0.61192 -0.00025 -0.01682 -0.32588 -0.08206 0.52986 D213 2.74751 -0.00010 -0.01580 -0.30459 -0.07671 2.67081 D214 -1.49383 -0.00005 -0.01758 -0.30708 -0.07895 -1.57278 D215 -0.69036 0.00016 -0.00181 -0.09470 -0.02079 -0.71115 D216 1.31888 -0.00003 -0.00454 -0.07615 -0.01982 1.29906 D217 -2.96269 -0.00005 -0.00471 -0.11036 -0.02682 -2.98950 D218 1.40577 0.00013 -0.00135 -0.08194 -0.01777 1.38800 D219 -2.86817 -0.00006 -0.00408 -0.06338 -0.01681 -2.88497 D220 -0.86655 -0.00007 -0.00425 -0.09759 -0.02380 -0.89035 D221 -2.77948 0.00002 -0.00194 -0.09563 -0.02107 -2.80055 D222 -0.77024 -0.00017 -0.00467 -0.07708 -0.02010 -0.79034 D223 1.23138 -0.00018 -0.00484 -0.11129 -0.02709 1.20428 D224 -2.75836 -0.00051 -0.04345 -0.39132 -0.12162 -2.87998 D225 -0.64087 -0.00015 -0.04179 -0.38867 -0.11960 -0.76047 D226 1.45654 -0.00043 -0.04441 -0.39814 -0.12405 1.33249 D227 -0.94440 -0.00034 -0.00384 -0.09780 -0.02351 -0.96791 D228 1.11130 -0.00016 -0.00246 -0.04894 -0.01235 1.09895 D229 -3.06532 -0.00049 -0.00990 -0.13016 -0.03598 -3.10130 D230 -2.95927 -0.00017 -0.00084 -0.10637 -0.02217 -2.98144 D231 -0.90357 0.00001 0.00055 -0.05751 -0.01100 -0.91458 D232 1.20299 -0.00032 -0.00690 -0.13873 -0.03463 1.16836 D233 1.28900 -0.00023 -0.00020 -0.09189 -0.01863 1.27037 D234 -2.93849 -0.00005 0.00118 -0.04303 -0.00747 -2.94595 D235 -0.83192 -0.00037 -0.00626 -0.12425 -0.03109 -0.86302 D236 1.13681 -0.00054 -0.01222 -0.11019 -0.03427 1.10254 D237 -1.08696 -0.00040 -0.01403 -0.15551 -0.04510 -1.13206 D238 -3.13015 -0.00050 -0.01306 -0.14687 -0.04245 3.11058 D239 3.09838 0.00005 0.00614 0.06176 0.01853 3.11692 D240 -0.01422 0.00017 0.00334 0.02613 0.00852 -0.00570 D241 3.12271 -0.00003 0.00244 -0.06384 -0.01032 3.11239 D242 -1.07227 0.00005 0.00275 -0.06335 -0.00992 -1.08219 D243 1.03326 0.00002 0.00279 -0.06533 -0.01028 1.02298 Item Value Threshold Converged? Maximum Force 0.007969 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 2.022984 0.001800 NO RMS Displacement 0.404291 0.001200 NO Predicted change in Energy=-2.169580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:36:40 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 7.843466 -0.547396 0.328920 2 6 0 5.775569 0.569306 0.731240 3 6 0 6.486748 1.881269 0.410030 4 6 0 7.909265 1.840644 1.000083 5 6 0 8.558086 0.515498 0.728149 6 1 0 5.939340 2.701946 0.888973 7 1 0 8.477186 2.644373 0.522249 8 1 0 9.629859 0.405506 0.842460 9 1 0 5.684941 0.439107 1.816123 10 8 0 6.483098 -0.558334 0.182117 11 8 0 4.507853 0.559884 0.138610 12 8 0 6.591634 2.067503 -0.996058 13 1 0 5.694154 2.219579 -1.330820 14 8 0 7.885063 2.167767 2.391784 15 1 0 7.769264 1.344470 2.891999 16 6 0 8.503514 -1.854376 -0.020251 17 8 0 8.094614 -2.496329 -1.130549 18 8 0 9.329495 -2.357161 0.704691 19 6 0 7.403566 -1.807632 -2.190766 20 1 0 7.712014 -0.760183 -2.251608 21 1 0 7.693063 -2.327981 -3.105224 22 1 0 6.322983 -1.862789 -2.052060 23 6 0 2.332963 0.100378 1.067508 24 6 0 1.155923 -0.423963 -0.993718 25 6 0 1.869193 -1.772117 -0.801465 26 6 0 3.374067 -1.537631 -0.581418 27 6 0 3.646358 -0.507619 0.586253 28 1 0 1.793994 -0.669775 1.632270 29 1 0 1.764892 -2.331023 -1.740601 30 1 0 3.792292 -2.508440 -0.289959 31 1 0 4.129814 -1.015469 1.420173 32 1 0 1.409910 -0.036574 -1.983791 33 8 0 1.550638 0.545109 -0.051914 34 8 0 -0.280956 -0.540850 -1.045535 35 8 0 1.375649 -2.519273 0.294146 36 1 0 0.530113 -2.923777 0.002289 37 8 0 3.919775 -1.107020 -1.815424 38 1 0 4.511370 -0.361193 -1.604816 39 6 0 2.547701 1.303306 1.990940 40 8 0 1.734731 2.343070 1.810569 41 8 0 3.357640 1.262793 2.890133 42 6 0 -2.168234 0.520481 -0.045658 43 6 0 -3.869244 -1.129328 -0.463492 44 6 0 -3.164873 -1.870967 0.692993 45 6 0 -1.638526 -1.893273 0.529439 46 6 0 -1.028843 -0.480345 0.176513 47 1 0 -2.662063 0.704991 0.915166 48 1 0 -3.514603 -2.913287 0.677277 49 1 0 -1.234357 -2.229110 1.487196 50 1 0 -0.393695 -0.126504 0.985214 51 1 0 -4.030130 -1.793841 -1.320380 52 8 0 -3.094513 -0.046851 -0.977313 53 8 0 -5.091401 -0.693671 0.060103 54 8 0 -3.428686 -1.264040 1.945347 55 1 0 -4.389881 -1.106887 2.003754 56 8 0 -1.272340 -2.868454 -0.447707 57 1 0 -1.071895 -2.363907 -1.260737 58 6 0 -1.651793 1.859443 -0.549071 59 8 0 -2.384455 2.364405 -1.544553 60 8 0 -0.744729 2.457960 -0.006077 61 6 0 -1.992759 3.675072 -2.011151 62 1 0 -2.696984 3.915944 -2.805828 63 1 0 -2.056303 4.399729 -1.197295 64 1 0 -0.970716 3.646244 -2.394095 65 6 0 -7.497348 -0.524714 0.058414 66 6 0 -6.998962 1.770749 0.677682 67 6 0 -6.104308 2.014500 -0.569357 68 6 0 -6.196787 0.844812 -1.557983 69 6 0 -6.210619 -0.498682 -0.819383 70 1 0 -8.282084 -1.012339 -0.523955 71 1 0 -5.063385 2.133634 -0.240191 72 1 0 -7.169539 0.931596 -2.052399 73 1 0 -6.235515 -1.327271 -1.539529 74 1 0 -6.401915 1.408175 1.515931 75 8 0 -7.995547 0.764917 0.365004 76 8 0 -7.661530 2.909065 1.073887 77 1 0 -7.817825 3.440864 0.271943 78 8 0 -6.542009 3.208154 -1.211840 79 1 0 -6.139720 3.204901 -2.096039 80 8 0 -5.240808 0.966705 -2.592970 81 1 0 -4.352513 0.922604 -2.185445 82 6 0 -7.255928 -1.358389 1.324659 83 8 0 -7.589669 -2.645327 1.117915 84 8 0 -6.806480 -0.930076 2.366347 85 1 0 1.163725 2.225032 1.018473 86 6 0 -7.374881 -3.534056 2.232389 87 1 0 -7.724130 -4.510018 1.897568 88 1 0 -6.314384 -3.572210 2.492970 89 1 0 -7.943599 -3.194157 3.100450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1372818 0.0216268 0.0205593 Leave Link 202 at Thu Mar 27 07:36:40 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7729.5032699773 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:36:40 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:36:42 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:36:42 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.008910 -0.024312 -0.018873 Rot= 0.999997 -0.001905 0.000216 0.001499 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86240428565 Leave Link 401 at Thu Mar 27 07:36:48 2014, MaxMem= 1048576000 cpu: 43.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.33548108523 DIIS: error= 1.22D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.33548108523 IErMin= 1 ErrMin= 1.22D-02 ErrMax= 1.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-01 BMatP= 3.46D-01 IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.70D-03 MaxDP=7.86D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.70D-03 CP: 9.92D-01 E= -2855.96911094496 Delta-E= 0.366370140269 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.70D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.33548108523 IErMin= 1 ErrMin= 1.22D-02 ErrMax= 1.70D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D+00 BMatP= 3.46D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.809D+00 0.191D+00 Coeff: 0.809D+00 0.191D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.20D-03 MaxDP=7.17D-02 DE= 3.66D-01 OVMax= 1.03D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.05D-03 CP: 9.94D-01 3.44D-01 E= -2856.85587523356 Delta-E= -0.886764288598 Rises=F Damp=F DIIS: error= 9.81D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.85587523356 IErMin= 3 ErrMin= 9.81D-03 ErrMax= 9.81D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-01 BMatP= 3.46D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-01 0.231D+00 0.732D+00 Coeff: 0.373D-01 0.231D+00 0.732D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.02D-04 MaxDP=4.51D-02 DE=-8.87D-01 OVMax= 6.06D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.43D-04 CP: 9.91D-01 4.98D-01 7.58D-01 E= -2856.94159175216 Delta-E= -0.085716518603 Rises=F Damp=F DIIS: error= 6.95D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94159175216 IErMin= 4 ErrMin= 6.95D-03 ErrMax= 6.95D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.51D-02 BMatP= 1.53D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-01 0.104D+00 0.435D+00 0.483D+00 Coeff: -0.222D-01 0.104D+00 0.435D+00 0.483D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=2.40D-02 DE=-8.57D-02 OVMax= 2.64D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.10D-04 CP: 9.92D-01 4.96D-01 8.13D-01 4.52D-01 E= -2856.96727812891 Delta-E= -0.025686376752 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96727812891 IErMin= 5 ErrMin= 2.11D-03 ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.34D-03 BMatP= 3.51D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.281D-01 0.156D+00 0.281D+00 0.547D+00 Coeff: -0.125D-01 0.281D-01 0.156D+00 0.281D+00 0.547D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=7.12D-05 MaxDP=7.17D-03 DE=-2.57D-02 OVMax= 8.37D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.19D-05 CP: 9.92D-01 4.98D-01 8.13D-01 5.18D-01 5.20D-01 E= -2856.96942759502 Delta-E= -0.002149466107 Rises=F Damp=F DIIS: error= 6.84D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96942759502 IErMin= 6 ErrMin= 6.84D-04 ErrMax= 6.84D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.93D-04 BMatP= 3.34D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-02 0.515D-02 0.439D-01 0.115D+00 0.335D+00 0.504D+00 Coeff: -0.376D-02 0.515D-02 0.439D-01 0.115D+00 0.335D+00 0.504D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=2.62D-03 DE=-2.15D-03 OVMax= 3.32D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 9.92D-01 4.96D-01 8.15D-01 5.30D-01 6.02D-01 CP: 5.12D-01 E= -2856.96979628193 Delta-E= -0.000368686911 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96979628193 IErMin= 7 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.13D-05 BMatP= 4.93D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.512D-03 0.959D-02 0.383D-01 0.135D+00 0.273D+00 Coeff-Com: 0.545D+00 Coeff: -0.110D-02 0.512D-03 0.959D-02 0.383D-01 0.135D+00 0.273D+00 Coeff: 0.545D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=8.87D-04 DE=-3.69D-04 OVMax= 9.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2856.96982408219 Delta-E= -0.000027800259 Rises=F Damp=F DIIS: error= 8.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96982408219 IErMin= 1 ErrMin= 8.68D-05 ErrMax= 8.68D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-05 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=8.87D-04 DE=-2.78D-05 OVMax= 7.96D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.53D-05 CP: 1.00D+00 E= -2856.96982098819 Delta-E= 0.000003093997 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96982408219 IErMin= 1 ErrMin= 8.68D-05 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-05 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D+00 0.434D+00 Coeff: 0.566D+00 0.434D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=5.48D-04 DE= 3.09D-06 OVMax= 7.71D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.41D-06 CP: 1.00D+00 9.54D-01 E= -2856.96983218474 Delta-E= -0.000011196542 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96983218474 IErMin= 3 ErrMin= 6.23D-05 ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-06 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-01 0.283D+00 0.672D+00 Coeff: 0.448D-01 0.283D+00 0.672D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.42D-04 DE=-1.12D-05 OVMax= 2.77D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 9.74D-01 7.32D-01 E= -2856.96983406842 Delta-E= -0.000001883685 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96983406842 IErMin= 4 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.25D-07 BMatP= 2.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-02 0.155D+00 0.422D+00 0.426D+00 Coeff: -0.247D-02 0.155D+00 0.422D+00 0.426D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.33D-07 MaxDP=6.43D-05 DE=-1.88D-06 OVMax= 6.54D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 9.76D-01 7.41D-01 4.72D-01 E= -2856.96983431461 Delta-E= -0.000000246193 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96983431461 IErMin= 5 ErrMin= 3.22D-06 ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.58D-09 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.764D-01 0.212D+00 0.241D+00 0.474D+00 Coeff: -0.311D-02 0.764D-01 0.212D+00 0.241D+00 0.474D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.02D-05 DE=-2.46D-07 OVMax= 1.71D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.26D-08 CP: 1.00D+00 9.76D-01 7.39D-01 4.72D-01 5.92D-01 E= -2856.96983432129 Delta-E= -0.000000006679 Rises=F Damp=F DIIS: error= 7.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96983432129 IErMin= 6 ErrMin= 7.74D-07 ErrMax= 7.74D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.55D-10 BMatP= 8.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.363D-01 0.101D+00 0.117D+00 0.276D+00 0.472D+00 Coeff: -0.167D-02 0.363D-01 0.101D+00 0.117D+00 0.276D+00 0.472D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=3.25D-06 DE=-6.68D-09 OVMax= 6.29D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 9.76D-01 7.40D-01 4.74D-01 6.30D-01 CP: 7.90D-01 E= -2856.96983432171 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96983432171 IErMin= 7 ErrMin= 2.53D-07 ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.19D-11 BMatP= 5.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-03 0.266D-02 0.756D-02 0.106D-01 0.514D-01 0.299D+00 Coeff-Com: 0.629D+00 Coeff: -0.230D-03 0.266D-02 0.756D-02 0.106D-01 0.514D-01 0.299D+00 Coeff: 0.629D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.29D-06 DE=-4.18D-10 OVMax= 1.76D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.29D-09 CP: 1.00D+00 9.76D-01 7.40D-01 4.75D-01 6.40D-01 CP: 8.51D-01 7.28D-01 E= -2856.96983432164 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 6.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96983432171 IErMin= 8 ErrMin= 6.61D-08 ErrMax= 6.61D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.82D-12 BMatP= 9.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-05-0.117D-02-0.321D-02-0.281D-02 0.730D-02 0.120D+00 Coeff-Com: 0.328D+00 0.552D+00 Coeff: -0.406D-05-0.117D-02-0.321D-02-0.281D-02 0.730D-02 0.120D+00 Coeff: 0.328D+00 0.552D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=3.25D-07 DE= 7.46D-11 OVMax= 3.87D-07 SCF Done: E(RB3LYP) = -2856.96983432 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0086 KE= 2.832479112256D+03 PE=-2.214942855991D+04 EE= 8.730476343357D+03 Leave Link 502 at Thu Mar 27 07:40:29 2014, MaxMem= 1048576000 cpu: 1760.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:40:29 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:40:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:41:23 2014, MaxMem= 1048576000 cpu: 430.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.37141568D+00-7.06287921D-01-2.61469013D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002528311 0.002173747 -0.002106889 2 6 0.000851353 0.000074382 -0.003039742 3 6 -0.001107851 -0.000053945 -0.001421957 4 6 0.000253234 0.000234635 0.000829868 5 6 -0.001453220 0.000498239 0.000371073 6 1 -0.000257537 -0.000131579 0.000579818 7 1 -0.000022971 0.000283243 -0.001122936 8 1 0.000361915 0.000200788 0.000502024 9 1 0.001040360 -0.000625459 0.000998936 10 8 -0.000012615 0.000413313 0.001050685 11 8 -0.000280131 -0.003170486 -0.001315386 12 8 0.000678771 -0.000428141 0.000649129 13 1 -0.000197818 -0.000150241 -0.000066267 14 8 0.000141998 0.000031043 0.000682626 15 1 0.000268330 -0.000040843 -0.000183498 16 6 -0.006440933 -0.004442121 0.004761034 17 8 0.000953574 0.000545565 -0.001949178 18 8 0.003237836 0.001334587 -0.000711383 19 6 0.000633927 0.000266572 -0.000566035 20 1 -0.000020126 0.000330161 -0.000114037 21 1 -0.000191112 0.000101519 -0.000408920 22 1 -0.000315869 -0.000990412 0.000037401 23 6 -0.000342895 0.001532382 -0.003120608 24 6 -0.002040556 0.001584213 -0.001502813 25 6 0.001834873 0.000863930 0.000090472 26 6 0.000185642 -0.000082007 0.002116893 27 6 -0.001069971 -0.000318323 -0.001271527 28 1 -0.000240089 0.000703145 0.000365372 29 1 0.000075141 -0.000558945 -0.000353043 30 1 0.002178180 0.000441873 -0.000724618 31 1 -0.000727744 -0.001019691 0.000951136 32 1 -0.000221428 0.000453999 0.000375265 33 8 0.000052251 -0.000938244 0.000708720 34 8 0.001147944 -0.001952593 0.001693872 35 8 -0.001422175 -0.000680481 -0.000783135 36 1 -0.000334379 -0.000268078 0.003609370 37 8 0.000669967 0.003088049 0.001175662 38 1 0.000257574 -0.000471772 0.000472104 39 6 -0.002628620 -0.002343642 0.004243628 40 8 -0.001441124 0.003536498 -0.003625580 41 8 0.001862434 -0.000754063 -0.001991573 42 6 0.000423716 -0.003458716 -0.002067586 43 6 0.002225811 0.000891529 -0.000284374 44 6 -0.000453727 -0.000708485 0.000715593 45 6 0.001854939 0.000511409 0.000305519 46 6 0.000053813 -0.001291785 0.000467588 47 1 -0.000319101 0.000893212 0.000694898 48 1 0.000043342 -0.000130335 0.000230100 49 1 0.000770530 -0.000239654 -0.000065042 50 1 -0.000520817 0.000589630 0.000683150 51 1 -0.000077790 0.000647534 -0.000214271 52 8 -0.001768445 -0.000217806 -0.001361682 53 8 -0.000676497 0.003262988 -0.000889495 54 8 0.000525226 0.000385262 -0.000033914 55 1 0.000333891 0.000529526 0.000189262 56 8 0.001149500 0.001461920 -0.003168360 57 1 -0.000756564 0.000231081 0.000179954 58 6 -0.004083611 0.005674836 0.006282114 59 8 -0.000067746 -0.000467356 -0.003566711 60 8 0.002855713 -0.002316379 -0.001246283 61 6 -0.000092676 -0.000995769 0.000344997 62 1 -0.000172461 0.000172176 -0.000236449 63 1 -0.000038770 0.000179068 0.000277337 64 1 0.000223398 0.000081429 -0.000062880 65 6 -0.000891416 0.001464147 0.000239551 66 6 -0.001672063 -0.000327255 -0.001635951 67 6 -0.000155500 -0.000069176 0.000457895 68 6 0.000422032 -0.000243328 0.001226079 69 6 -0.000848197 -0.001255257 -0.000876882 70 1 -0.001400281 0.000001587 -0.000016223 71 1 0.000545664 -0.000118513 0.000144983 72 1 -0.000889113 -0.000476545 -0.000045211 73 1 0.000259516 0.000498045 -0.000108068 74 1 0.000036241 -0.000243407 0.000962937 75 8 0.001316536 -0.002317982 -0.000653806 76 8 0.001186251 0.000993795 0.001201055 77 1 -0.000292053 -0.000727168 -0.000174422 78 8 0.000301363 0.000189096 0.000412000 79 1 -0.000452353 -0.000174094 -0.000564808 80 8 0.002560201 -0.000137346 0.000110142 81 1 0.000472636 -0.000500078 -0.000243275 82 6 -0.000158887 0.001238446 0.001097384 83 8 0.000261546 0.000138000 -0.000846789 84 8 -0.000277420 -0.001020657 0.000343869 85 1 -0.000233733 -0.002194027 0.001820757 86 6 -0.000265695 0.000551275 -0.000086650 87 1 -0.000089402 -0.000258618 -0.000069348 88 1 0.000491413 0.000088898 0.000030950 89 1 -0.000103411 -0.000055970 0.000214405 ------------------------------------------------------------------- Cartesian Forces: Max 0.006440933 RMS 0.001416610 Leave Link 716 at Thu Mar 27 07:41:23 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 0.007778593 RMS 0.001304666 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 = .13047D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 26 25 28 27 30 29 33 31 DE= 1.60D-03 DEPred=-2.17D-03 R=-7.37D-01 Trust test=-7.37D-01 RLast= 1.69D+00 DXMaxT set to 3.37D-01 ITU= -1 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 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74091. Iteration 1 RMS(Cart)= 0.34398114 RMS(Int)= 0.01995642 Iteration 2 RMS(Cart)= 0.10036924 RMS(Int)= 0.00114769 Iteration 3 RMS(Cart)= 0.00372057 RMS(Int)= 0.00030525 Iteration 4 RMS(Cart)= 0.00000557 RMS(Int)= 0.00030524 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030524 ITry= 1 IFail=0 DXMaxC= 2.03D+00 DCOld= 1.00D+10 DXMaxT= 3.37D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53520 0.00070 0.00067 0.00000 0.00066 2.53586 R2 2.58573 0.00025 0.00333 0.00000 0.00332 2.58905 R3 2.84451 0.00128 0.00234 0.00000 0.00234 2.84685 R4 2.88466 -0.00074 -0.00024 0.00000 -0.00024 2.88443 R5 2.07193 0.00098 0.00157 0.00000 0.00157 2.07350 R6 2.72127 -0.00050 -0.00529 0.00000 -0.00529 2.71599 R7 2.64454 0.00033 0.00470 0.00000 0.00470 2.64924 R8 2.91126 -0.00023 -0.00023 0.00000 -0.00022 2.91104 R9 2.07229 0.00028 0.00147 0.00000 0.00147 2.07376 R10 2.68765 -0.00062 -0.00146 0.00000 -0.00146 2.68619 R11 2.83517 -0.00048 -0.00040 0.00000 -0.00040 2.83477 R12 2.06736 0.00069 0.00247 0.00000 0.00247 2.06984 R13 2.70200 0.00048 -0.00073 0.00000 -0.00073 2.70127 R14 2.04742 0.00039 0.00106 0.00000 0.00106 2.04849 R15 2.72679 -0.00144 -0.00173 0.00000 -0.00173 2.72506 R16 1.83280 0.00018 0.00040 0.00000 0.00040 1.83321 R17 1.83356 -0.00009 0.00016 0.00000 0.00016 1.83373 R18 2.54382 0.00202 0.00281 0.00000 0.00281 2.54663 R19 2.28382 0.00123 0.00142 0.00000 0.00142 2.28523 R20 2.72272 0.00059 0.00035 0.00000 0.00035 2.72307 R21 2.06663 0.00032 0.00033 0.00000 0.00033 2.06696 R22 2.06215 0.00024 0.00103 0.00000 0.00103 2.06317 R23 2.06140 0.00037 0.00115 0.00000 0.00115 2.06255 R24 2.88223 0.00120 -0.00030 0.00000 -0.00033 2.88191 R25 2.07231 -0.00019 0.00300 0.00000 0.00300 2.07531 R26 2.71419 -0.00291 -0.00957 0.00000 -0.00986 2.70433 R27 2.89435 -0.00145 0.00246 0.00000 0.00246 2.89681 R28 2.90504 0.00225 -0.00032 0.00000 -0.00035 2.90470 R29 2.06562 -0.00023 0.00394 0.00000 0.00394 2.06956 R30 2.66035 -0.00288 0.00122 0.00000 0.00085 2.66121 R31 2.72604 -0.00300 -0.01271 0.00000 -0.01271 2.71333 R32 2.90800 0.00125 0.01229 0.00000 0.01258 2.92057 R33 2.07460 0.00058 0.00002 0.00000 0.00002 2.07462 R34 2.67394 0.00330 0.00901 0.00000 0.00901 2.68295 R35 2.98704 -0.00474 -0.01485 0.00000 -0.01450 2.97254 R36 2.07210 0.00025 -0.00001 0.00000 -0.00001 2.07209 R37 2.67648 -0.00028 -0.00359 0.00000 -0.00359 2.67288 R38 2.05890 0.00088 0.00203 0.00000 0.00203 2.06093 R39 2.70990 -0.00229 0.00290 0.00000 0.00290 2.71279 R40 1.85514 -0.00067 -0.00330 0.00000 -0.00330 1.85184 R41 1.84246 -0.00010 -0.00035 0.00000 -0.00035 1.84211 R42 2.51735 0.00231 0.00166 0.00000 0.00166 2.51901 R43 2.28820 -0.00021 0.00125 0.00000 0.00125 2.28945 R44 1.85866 -0.00107 0.00013 0.00000 0.00013 1.85880 R45 2.89642 0.00057 0.00035 0.00000 0.00037 2.89679 R46 2.07103 0.00090 0.00300 0.00000 0.00300 2.07404 R47 2.70425 -0.00094 -0.00231 0.00000 -0.00234 2.70191 R48 2.87397 0.00099 0.00218 0.00000 0.00218 2.87615 R49 2.91755 0.00158 0.00167 0.00000 0.00168 2.91922 R50 2.07157 -0.00021 -0.00013 0.00000 -0.00013 2.07144 R51 2.69641 -0.00263 -0.00384 0.00000 -0.00385 2.69255 R52 2.64401 0.00050 0.00550 0.00000 0.00550 2.64951 R53 2.90120 0.00096 0.00481 0.00000 0.00481 2.90600 R54 2.07783 0.00011 -0.00026 0.00000 -0.00026 2.07757 R55 2.67671 0.00037 0.00275 0.00000 0.00275 2.67947 R56 2.98351 -0.00370 -0.00691 0.00000 -0.00688 2.97663 R57 2.06442 0.00030 0.00124 0.00000 0.00124 2.06566 R58 2.69899 0.00099 -0.00235 0.00000 -0.00235 2.69664 R59 2.05504 0.00040 0.00030 0.00000 0.00030 2.05534 R60 2.71501 -0.00133 0.00592 0.00000 0.00592 2.72093 R61 1.84382 -0.00023 -0.00134 0.00000 -0.00134 1.84248 R62 1.84745 -0.00018 -0.00010 0.00000 -0.00010 1.84736 R63 2.52317 0.00211 -0.00003 0.00000 -0.00003 2.52314 R64 2.29571 0.00043 0.00011 0.00000 0.00011 2.29582 R65 2.73128 -0.00064 -0.00077 0.00000 -0.00077 2.73051 R66 2.05752 0.00032 0.00076 0.00000 0.00076 2.05828 R67 2.06277 0.00033 0.00103 0.00000 0.00103 2.06380 R68 2.06322 0.00023 0.00064 0.00000 0.00064 2.06386 R69 2.94390 0.00124 0.00108 0.00000 0.00108 2.94498 R70 2.06382 0.00102 0.00363 0.00000 0.00363 2.06746 R71 2.67605 -0.00226 -0.01066 0.00000 -0.01066 2.66539 R72 2.90101 0.00017 0.00060 0.00000 0.00060 2.90160 R73 2.93664 0.00051 0.00067 0.00000 0.00067 2.93731 R74 2.06196 0.00084 0.00240 0.00000 0.00240 2.06435 R75 2.74020 0.00042 -0.00269 0.00000 -0.00269 2.73751 R76 2.59914 0.00008 0.00005 0.00000 0.00005 2.59919 R77 2.89942 -0.00048 0.00242 0.00000 0.00243 2.90185 R78 2.07532 0.00055 0.00145 0.00000 0.00145 2.07676 R79 2.69190 0.00013 -0.00008 0.00000 -0.00008 2.69182 R80 2.89733 -0.00265 -0.00442 0.00000 -0.00443 2.89289 R81 2.06856 0.00077 0.00272 0.00000 0.00272 2.07128 R82 2.67244 0.00209 0.00218 0.00000 0.00218 2.67463 R83 2.07508 -0.00031 -0.00201 0.00000 -0.00201 2.07306 R84 1.84222 -0.00021 0.00027 0.00000 0.00027 1.84249 R85 1.83572 0.00033 0.00047 0.00000 0.00047 1.83618 R86 1.84874 0.00035 -0.00024 0.00000 -0.00024 1.84849 R87 2.54260 -0.00039 0.00421 0.00000 0.00421 2.54682 R88 2.29162 -0.00017 -0.00328 0.00000 -0.00328 2.28833 R89 2.72411 -0.00013 -0.00151 0.00000 -0.00151 2.72260 R90 2.05848 0.00028 0.00110 0.00000 0.00110 2.05958 R91 2.06492 0.00048 0.00149 0.00000 0.00149 2.06642 R92 2.06361 0.00020 0.00086 0.00000 0.00086 2.06448 A1 2.17468 -0.00054 -0.00457 0.00000 -0.00449 2.17019 A2 2.12160 0.00029 -0.00041 0.00000 -0.00042 2.12118 A3 1.98682 0.00025 0.00500 0.00000 0.00499 1.99181 A4 1.92706 0.00052 0.00825 0.00000 0.00823 1.93530 A5 1.94321 0.00044 -0.00208 0.00000 -0.00202 1.94120 A6 1.91635 -0.00304 -0.01452 0.00000 -0.01454 1.90181 A7 1.90174 -0.00091 -0.00514 0.00000 -0.00514 1.89660 A8 1.92127 0.00115 0.00779 0.00000 0.00779 1.92906 A9 1.85285 0.00192 0.00573 0.00000 0.00571 1.85856 A10 1.90385 0.00037 0.00343 0.00000 0.00350 1.90735 A11 1.89519 -0.00007 0.00062 0.00000 0.00060 1.89579 A12 1.93364 -0.00040 -0.00380 0.00000 -0.00382 1.92981 A13 1.88955 -0.00031 0.00053 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0.00000 0.00892 0.84078 D160 2.98162 -0.00055 0.01021 0.00000 0.01023 2.99186 D161 -1.26249 -0.00034 0.00900 0.00000 0.00900 -1.25348 D162 -2.14972 -0.00165 0.05328 0.00000 0.05330 -2.09643 D163 -0.09794 -0.00064 0.04817 0.00000 0.04820 -0.04974 D164 2.00034 -0.00084 0.05531 0.00000 0.05534 2.05568 D165 2.07266 -0.00142 0.05842 0.00000 0.05842 2.13108 D166 -2.15874 -0.00041 0.05331 0.00000 0.05332 -2.10542 D167 -0.06046 -0.00061 0.06045 0.00000 0.06046 0.00000 D168 0.01441 -0.00143 0.05958 0.00000 0.05959 0.07400 D169 2.06620 -0.00042 0.05448 0.00000 0.05450 2.12069 D170 -2.11871 -0.00062 0.06162 0.00000 0.06164 -2.05708 D171 1.78652 -0.00129 -0.00806 0.00000 -0.00802 1.77850 D172 -0.41212 0.00005 -0.00960 0.00000 -0.00964 -0.42176 D173 -2.49144 0.00007 -0.00664 0.00000 -0.00664 -2.49808 D174 2.79384 0.00012 -0.03371 0.00000 -0.03370 2.76013 D175 -1.42410 0.00076 -0.04056 0.00000 -0.04056 -1.46466 D176 0.72595 -0.00122 -0.04255 0.00000 -0.04255 0.68339 D177 3.07763 0.00131 0.01805 0.00000 0.01804 3.09567 D178 0.05536 -0.00166 -0.02974 0.00000 -0.02972 0.02564 D179 -3.13673 0.00004 -0.00585 0.00000 -0.00585 3.14061 D180 -1.04630 0.00000 -0.00701 0.00000 -0.00701 -1.05331 D181 1.06296 -0.00008 -0.00734 0.00000 -0.00734 1.05562 D182 -2.51246 -0.00234 -0.03123 0.00000 -0.03123 -2.54369 D183 1.62856 0.00087 -0.01292 0.00000 -0.01292 1.61564 D184 -0.45936 0.00002 -0.02448 0.00000 -0.02448 -0.48384 D185 1.73979 -0.00257 -0.03598 0.00000 -0.03597 1.70382 D186 -0.40237 0.00064 -0.01766 0.00000 -0.01767 -0.42004 D187 -2.49029 -0.00021 -0.02923 0.00000 -0.02923 -2.51952 D188 -0.46148 -0.00235 -0.03610 0.00000 -0.03609 -0.49757 D189 -2.60363 0.00086 -0.01779 0.00000 -0.01778 -2.62142 D190 1.59163 0.00000 -0.02935 0.00000 -0.02935 1.56228 D191 -0.70037 -0.00078 0.00646 0.00000 0.00646 -0.69391 D192 -2.75037 -0.00095 0.00032 0.00000 0.00032 -2.75006 D193 1.48527 -0.00038 -0.00235 0.00000 -0.00235 1.48292 D194 -1.58518 0.00020 0.10507 0.00000 0.10508 -1.48010 D195 1.53723 -0.00009 0.09967 0.00000 0.09969 1.63692 D196 0.45937 0.00055 0.10441 0.00000 0.10440 0.56377 D197 -2.70141 0.00027 0.09901 0.00000 0.09901 -2.60240 D198 2.48091 0.00041 0.10996 0.00000 0.10995 2.59085 D199 -0.67987 0.00013 0.10456 0.00000 0.10455 -0.57532 D200 1.73953 0.00013 -0.02153 0.00000 -0.02152 1.71801 D201 -0.36635 0.00028 -0.01921 0.00000 -0.01921 -0.38556 D202 -2.44598 0.00005 -0.01854 0.00000 -0.01853 -2.46451 D203 -0.33813 0.00035 -0.02146 0.00000 -0.02146 -0.35958 D204 -2.44401 0.00051 -0.01915 0.00000 -0.01915 -2.46316 D205 1.75954 0.00028 -0.01847 0.00000 -0.01847 1.74107 D206 -2.42464 -0.00051 -0.02963 0.00000 -0.02963 -2.45427 D207 1.75267 -0.00035 -0.02732 0.00000 -0.02732 1.72535 D208 -0.32697 -0.00058 -0.02664 0.00000 -0.02664 -0.35361 D209 1.10907 0.00010 0.01488 0.00000 0.01489 1.12397 D210 -0.99621 -0.00008 0.01366 0.00000 0.01367 -0.98254 D211 -3.03997 0.00037 0.01762 0.00000 0.01763 -3.02234 D212 0.52986 0.00076 0.04721 0.00000 0.04722 0.57708 D213 2.67081 0.00044 0.04407 0.00000 0.04407 2.71487 D214 -1.57278 -0.00011 0.04430 0.00000 0.04430 -1.52848 D215 -0.71115 -0.00017 0.01394 0.00000 0.01395 -0.69720 D216 1.29906 -0.00029 0.01102 0.00000 0.01103 1.31009 D217 -2.98950 0.00086 0.01607 0.00000 0.01607 -2.97343 D218 1.38800 -0.00023 0.01208 0.00000 0.01208 1.40008 D219 -2.88497 -0.00035 0.00916 0.00000 0.00916 -2.87581 D220 -0.89035 0.00081 0.01420 0.00000 0.01420 -0.87615 D221 -2.80055 -0.00015 0.01404 0.00000 0.01404 -2.78651 D222 -0.79034 -0.00027 0.01112 0.00000 0.01112 -0.77922 D223 1.20428 0.00089 0.01616 0.00000 0.01616 1.22044 D224 -2.87998 0.00050 0.05503 0.00000 0.05501 -2.82497 D225 -0.76047 0.00035 0.05487 0.00000 0.05488 -0.70559 D226 1.33249 0.00029 0.05605 0.00000 0.05605 1.38853 D227 -0.96791 -0.00150 0.01432 0.00000 0.01433 -0.95358 D228 1.09895 -0.00009 0.00717 0.00000 0.00718 1.10613 D229 -3.10130 0.00024 0.01866 0.00000 0.01866 -3.08263 D230 -2.98144 -0.00122 0.01575 0.00000 0.01575 -2.96568 D231 -0.91458 0.00019 0.00859 0.00000 0.00860 -0.90597 D232 1.16836 0.00052 0.02009 0.00000 0.02008 1.18845 D233 1.27037 -0.00164 0.01364 0.00000 0.01365 1.28402 D234 -2.94595 -0.00023 0.00649 0.00000 0.00650 -2.93946 D235 -0.86302 0.00010 0.01798 0.00000 0.01798 -0.84504 D236 1.10254 -0.00027 0.01553 0.00000 0.01553 1.11807 D237 -1.13206 0.00071 0.02209 0.00000 0.02208 -1.10998 D238 3.11058 0.00048 0.02091 0.00000 0.02091 3.13149 D239 3.11692 -0.00022 -0.00878 0.00000 -0.00878 3.10814 D240 -0.00570 0.00002 -0.00362 0.00000 -0.00361 -0.00931 D241 3.11239 0.00009 0.00962 0.00000 0.00962 3.12201 D242 -1.08219 0.00002 0.00957 0.00000 0.00957 -1.07262 D243 1.02298 0.00003 0.00987 0.00000 0.00987 1.03285 Item Value Threshold Converged? Maximum Force 0.007779 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 2.025628 0.001800 NO RMS Displacement 0.418566 0.001200 NO Predicted change in Energy=-3.248698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:41:24 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 7.860010 -0.232012 0.120117 2 6 0 5.690553 0.680267 0.453064 3 6 0 6.171254 1.955613 -0.234130 4 6 0 7.625498 2.242352 0.185352 5 6 0 8.433848 0.978718 0.194860 6 1 0 5.544772 2.791844 0.101278 7 1 0 8.033038 2.944748 -0.549667 8 1 0 9.514521 1.036023 0.257675 9 1 0 5.711541 0.792251 1.544381 10 8 0 6.507015 -0.445567 0.090375 11 8 0 4.391752 0.387812 0.013797 12 8 0 6.140459 1.803610 -1.647113 13 1 0 5.208304 1.723814 -1.903621 14 8 0 7.667858 2.928075 1.438875 15 1 0 7.704374 2.261999 2.143586 16 6 0 8.683541 -1.492409 0.068146 17 8 0 8.301870 -2.476072 -0.770190 18 8 0 9.656790 -1.634845 0.771631 19 6 0 7.423681 -2.231266 -1.886120 20 1 0 7.528024 -1.208369 -2.259166 21 1 0 7.738412 -2.935336 -2.658922 22 1 0 6.384351 -2.416805 -1.609278 23 6 0 2.431580 -0.047370 1.338029 24 6 0 1.170730 -0.591251 -0.674259 25 6 0 1.817902 -1.966261 -0.443635 26 6 0 3.341512 -1.826804 -0.225140 27 6 0 3.704360 -0.645512 0.748110 28 1 0 1.954455 -0.806757 1.971859 29 1 0 1.683643 -2.554484 -1.360815 30 1 0 3.657913 -2.766875 0.242280 31 1 0 4.350110 -1.001240 1.551767 32 1 0 1.481862 -0.217023 -1.655349 33 8 0 1.543116 0.361709 0.293401 34 8 0 -0.260423 -0.639647 -0.779498 35 8 0 1.268453 -2.639580 0.679067 36 1 0 0.431287 -3.051423 0.379324 37 8 0 3.969167 -1.679855 -1.484133 38 1 0 4.488511 -0.856300 -1.436430 39 6 0 2.711194 1.187465 2.202242 40 8 0 1.827969 2.182198 2.116697 41 8 0 3.657732 1.218899 2.957799 42 6 0 -2.127876 0.470792 0.211882 43 6 0 -3.851308 -1.064143 -0.451133 44 6 0 -3.271814 -1.908444 0.705462 45 6 0 -1.736617 -1.989522 0.668043 46 6 0 -1.046448 -0.595341 0.420918 47 1 0 -2.677404 0.595365 1.153731 48 1 0 -3.661120 -2.930859 0.596856 49 1 0 -1.431291 -2.371687 1.645588 50 1 0 -0.422711 -0.319252 1.268080 51 1 0 -3.958407 -1.663199 -1.362848 52 8 0 -3.009089 0.023805 -0.821540 53 8 0 -5.104348 -0.616763 -0.008967 54 8 0 -3.612690 -1.365902 1.970344 55 1 0 -4.569378 -1.177990 1.962636 56 8 0 -1.316801 -2.940744 -0.309332 57 1 0 -1.035471 -2.410980 -1.081256 58 6 0 -1.538924 1.830527 -0.135568 59 8 0 -2.172873 2.433879 -1.143933 60 8 0 -0.634908 2.336155 0.499307 61 6 0 -1.699240 3.755817 -1.484465 62 1 0 -2.326843 4.077758 -2.314412 63 1 0 -1.806055 4.426632 -0.629293 64 1 0 -0.649907 3.712353 -1.784123 65 6 0 -7.497982 -0.400515 -0.254387 66 6 0 -6.997328 1.770939 0.686488 67 6 0 -5.986182 2.138683 -0.435287 68 6 0 -6.001682 1.094374 -1.561000 69 6 0 -6.122455 -0.317690 -0.982206 70 1 0 -8.231066 -0.786000 -0.969186 71 1 0 -4.978446 2.190921 0.000016 72 1 0 -6.917730 1.267882 -2.137304 73 1 0 -6.073253 -1.067200 -1.781746 74 1 0 -6.490706 1.277571 1.519122 75 8 0 -7.988109 0.856587 0.156554 76 8 0 -7.651939 2.876015 1.178530 77 1 0 -7.752659 3.496166 0.432941 78 8 0 -6.345449 3.411738 -0.963795 79 1 0 -5.904332 3.486871 -1.826294 80 8 0 -4.940079 1.296130 -2.475064 81 1 0 -4.098521 1.159168 -1.995627 82 6 0 -7.404221 -1.395789 0.911067 83 8 0 -7.617169 -2.650032 0.466243 84 8 0 -7.150092 -1.115034 2.061264 85 1 0 1.148409 2.010720 1.426532 86 6 0 -7.513472 -3.688327 1.459678 87 1 0 -7.732594 -4.617769 0.934351 88 1 0 -6.505872 -3.712976 1.883799 89 1 0 -8.234028 -3.518141 2.263007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1390617 0.0219288 0.0204992 Leave Link 202 at Thu Mar 27 07:41:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7741.5630460793 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:41:24 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= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 705 705 705 708 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:41:26 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:41:27 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.003480 -0.008791 -0.003207 Rot= 1.000000 -0.000395 0.000300 0.000799 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.015011 0.024133 0.018206 Rot= 0.999997 0.001423 -0.000396 -0.002067 Ang= 0.29 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.59D-01 Max alpha theta= 14.761 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:41:30 2014, MaxMem= 1048576000 cpu: 28.3 (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= -2856.96982071168 DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96982071168 IErMin= 1 ErrMin= 2.08D-03 ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.072 Goal= None Shift= 0.000 GapD= 19.072 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.33D-05 MaxDP=8.31D-03 OVMax= 1.11D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.31D-05 CP: 1.00D+00 E= -2856.97008921479 Delta-E= -0.000268503105 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97008921479 IErMin= 2 ErrMin= 1.65D-03 ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-03 BMatP= 2.12D-03 IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01 Coeff-Com: 0.516D+00 0.484D+00 Coeff-En: 0.450D+00 0.550D+00 Coeff: 0.463D+00 0.537D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.78D-05 MaxDP=8.22D-03 DE=-2.69D-04 OVMax= 1.18D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.72D-05 CP: 1.00D+00 4.18D-01 E= -2856.97130048080 Delta-E= -0.001211266013 Rises=F Damp=F DIIS: error= 9.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97130048080 IErMin= 3 ErrMin= 9.48D-04 ErrMax= 9.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-04 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.48D-03 Coeff-Com: 0.338D-01 0.355D+00 0.611D+00 Coeff-En: 0.000D+00 0.276D+00 0.724D+00 Coeff: 0.335D-01 0.354D+00 0.612D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=4.67D-03 DE=-1.21D-03 OVMax= 4.75D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 6.29D-01 5.94D-01 E= -2856.97178170237 Delta-E= -0.000481221565 Rises=F Damp=F DIIS: error= 3.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97178170237 IErMin= 4 ErrMin= 3.73D-04 ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 7.28D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: -0.101D-01 0.213D+00 0.418D+00 0.380D+00 Coeff-En: 0.000D+00 0.000D+00 0.250D-01 0.975D+00 Coeff: -0.100D-01 0.212D+00 0.416D+00 0.382D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=1.32D-03 DE=-4.81D-04 OVMax= 2.20D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 6.32D-01 6.57D-01 3.83D-01 E= -2856.97184624032 Delta-E= -0.000064537951 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97184624032 IErMin= 5 ErrMin= 6.96D-05 ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 8.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-02 0.794D-01 0.160D+00 0.196D+00 0.572D+00 Coeff: -0.772D-02 0.794D-01 0.160D+00 0.196D+00 0.572D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.31D-04 DE=-6.45D-05 OVMax= 3.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97169017758 Delta-E= 0.000156062739 Rises=F Damp=F DIIS: error= 7.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97169017758 IErMin= 1 ErrMin= 7.98D-05 ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-06 BMatP= 7.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.31D-04 DE= 1.56D-04 OVMax= 2.82D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.97169660324 Delta-E= -0.000006425662 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97169660324 IErMin= 2 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 7.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-01 0.913D+00 Coeff: 0.867D-01 0.913D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.29D-04 DE=-6.43D-06 OVMax= 3.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 1.01D+00 E= -2856.97169597684 Delta-E= 0.000000626404 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97169660324 IErMin= 2 ErrMin= 1.92D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.623D+00 0.382D+00 Coeff: -0.509D-02 0.623D+00 0.382D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.52D-04 DE= 6.26D-07 OVMax= 2.44D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.76D-07 CP: 1.00D+00 1.01D+00 3.99D-01 E= -2856.97169698294 Delta-E= -0.000001006103 Rises=F Damp=F DIIS: error= 6.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97169698294 IErMin= 4 ErrMin= 6.64D-06 ErrMax= 6.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.371D+00 0.244D+00 0.391D+00 Coeff: -0.578D-02 0.371D+00 0.244D+00 0.391D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=3.12D-05 DE=-1.01D-06 OVMax= 3.77D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.01D+00 4.08D-01 5.30D-01 E= -2856.97169701060 Delta-E= -0.000000027661 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97169701060 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-02 0.151D+00 0.101D+00 0.208D+00 0.542D+00 Coeff: -0.263D-02 0.151D+00 0.101D+00 0.208D+00 0.542D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=5.80D-06 DE=-2.77D-08 OVMax= 7.67D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.01D+00 4.08D-01 5.58D-01 8.42D-01 E= -2856.97169701158 Delta-E= -0.000000000980 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97169701158 IErMin= 6 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-03 0.128D-01 0.968D-02 0.385D-01 0.283D+00 0.656D+00 Coeff: -0.348D-03 0.128D-01 0.968D-02 0.385D-01 0.283D+00 0.656D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.60D-06 DE=-9.80D-10 OVMax= 2.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.01D+00 4.09D-01 5.63D-01 8.85D-01 CP: 8.10D-01 E= -2856.97169701174 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 7.92D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97169701174 IErMin= 7 ErrMin= 7.92D-08 ErrMax= 7.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-05-0.410D-02-0.222D-02 0.547D-02 0.116D+00 0.355D+00 Coeff-Com: 0.530D+00 Coeff: -0.144D-05-0.410D-02-0.222D-02 0.547D-02 0.116D+00 0.355D+00 Coeff: 0.530D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.17D-09 MaxDP=4.49D-07 DE=-1.53D-10 OVMax= 7.07D-07 SCF Done: E(RB3LYP) = -2856.97169701 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0086 KE= 2.832481420970D+03 PE=-2.217324114253D+04 EE= 8.742224978474D+03 Leave Link 502 at Thu Mar 27 07:44:32 2014, MaxMem= 1048576000 cpu: 1451.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:44:33 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:44:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:45:27 2014, MaxMem= 1048576000 cpu: 432.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.54373090D+00-8.95546482D-01-2.62225659D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364387 0.000358353 -0.000499319 2 6 0.000425484 -0.000139410 -0.001012220 3 6 -0.000451459 -0.000135070 -0.000214302 4 6 -0.000053774 0.000214654 0.000168523 5 6 -0.000181642 0.000049637 0.000088559 6 1 0.000065866 -0.000072353 0.000180824 7 1 -0.000114276 -0.000049897 -0.000161366 8 1 0.000011271 0.000094367 0.000104737 9 1 0.000143498 -0.000034655 0.000100059 10 8 0.000039678 0.000134539 0.000279471 11 8 0.000528360 -0.000020635 0.000831636 12 8 0.000156915 -0.000032153 0.000174209 13 1 -0.000082270 0.000029817 -0.000090816 14 8 0.000115488 0.000062232 -0.000007423 15 1 0.000003968 -0.000014573 -0.000047476 16 6 -0.001128081 -0.001090699 0.001069330 17 8 0.000540162 0.000350091 -0.000113938 18 8 0.000349456 0.000344665 -0.000385734 19 6 -0.000145876 -0.000142481 -0.000128802 20 1 -0.000052656 0.000053648 -0.000111507 21 1 -0.000039348 0.000046899 -0.000010598 22 1 0.000051974 -0.000085332 -0.000040904 23 6 -0.000264578 0.000050329 -0.000512040 24 6 -0.000078419 0.000105751 -0.000576045 25 6 0.000291671 -0.000195481 0.000705555 26 6 -0.000122300 -0.000344125 0.000248161 27 6 -0.000396424 0.000015771 -0.000156766 28 1 0.000238060 0.000089200 0.000170474 29 1 0.000065216 -0.000080368 0.000006020 30 1 0.000561827 0.000043761 -0.000433392 31 1 -0.000537673 -0.000175928 0.000435256 32 1 -0.000203065 0.000096637 0.000100583 33 8 0.000473992 -0.000142223 -0.000421435 34 8 -0.000084538 -0.000495301 0.000551334 35 8 0.000177410 0.000365063 -0.000411350 36 1 -0.000363164 0.000014535 0.000871691 37 8 -0.000514452 0.000726291 -0.000660195 38 1 0.000294513 -0.000318088 0.000331804 39 6 -0.001060610 -0.000010458 0.001070609 40 8 0.000080764 0.000525683 -0.000853595 41 8 0.000281226 -0.000231731 -0.000604633 42 6 0.000066019 -0.000637253 -0.000396419 43 6 0.000345785 0.000410683 -0.000103468 44 6 -0.000200930 -0.000266079 0.000539755 45 6 0.000441915 -0.000173587 0.000465186 46 6 0.000194878 -0.000182911 -0.000021312 47 1 -0.000001573 0.000200953 0.000034907 48 1 0.000009690 0.000010145 0.000051668 49 1 0.000281741 -0.000122253 -0.000184880 50 1 -0.000166474 0.000266869 0.000229538 51 1 -0.000000661 0.000289654 -0.000049303 52 8 -0.000397376 0.000014108 -0.000227546 53 8 -0.000099129 0.000761629 -0.000604383 54 8 0.000268038 0.000129804 -0.000167987 55 1 0.000023008 0.000083409 0.000061883 56 8 0.000125800 0.000380854 -0.000930120 57 1 -0.000182172 0.000070284 -0.000024550 58 6 -0.000942111 0.000925727 0.001161820 59 8 -0.000007703 -0.000084179 -0.000693173 60 8 0.000617210 -0.000446951 -0.000244376 61 6 -0.000026408 -0.000104211 0.000036546 62 1 0.000037359 0.000021919 -0.000009811 63 1 0.000004170 -0.000023007 0.000004195 64 1 -0.000026716 0.000033519 -0.000003300 65 6 0.000198844 -0.000216944 -0.000183138 66 6 -0.000195915 -0.000048873 -0.000113142 67 6 -0.000016787 0.000087432 0.000147778 68 6 0.000049119 0.000184114 -0.000068737 69 6 -0.000165484 -0.000635689 0.000050485 70 1 -0.000166095 0.000124507 0.000118226 71 1 0.000076060 -0.000103469 0.000050323 72 1 -0.000009918 -0.000133914 0.000028315 73 1 -0.000005719 0.000075880 0.000014685 74 1 -0.000083497 -0.000011633 0.000070853 75 8 0.000086261 -0.000047112 0.000001364 76 8 0.000360707 0.000206798 0.000171757 77 1 -0.000171881 -0.000155721 -0.000020987 78 8 -0.000060457 0.000008856 -0.000004845 79 1 -0.000027363 -0.000060020 -0.000019113 80 8 0.000451923 -0.000009326 0.000335122 81 1 0.000213553 -0.000202412 -0.000145606 82 6 -0.000740468 -0.000191649 -0.000216365 83 8 0.000241825 0.000292984 -0.000026981 84 8 0.000174734 -0.000021378 0.000222449 85 1 -0.000000370 -0.000630297 0.000577932 86 6 -0.000001517 -0.000051294 0.000044676 87 1 0.000021519 0.000017124 0.000024653 88 1 0.000001430 -0.000011346 0.000004959 89 1 0.000018555 0.000013294 -0.000024513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161820 RMS 0.000336243 Leave Link 716 at Thu Mar 27 07:45:27 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002870976 RMS 0.000318246 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 = .31825D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 28 27 30 29 32 31 34 ITU= 0 -1 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 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00194 0.00241 0.00327 0.00387 Eigenvalues --- 0.00454 0.00564 0.00651 0.00707 0.00729 Eigenvalues --- 0.00873 0.00946 0.01030 0.01089 0.01137 Eigenvalues --- 0.01274 0.01275 0.01300 0.01347 0.01388 Eigenvalues --- 0.01405 0.01433 0.01461 0.01492 0.01499 Eigenvalues --- 0.01549 0.01571 0.01612 0.01656 0.01727 Eigenvalues --- 0.01807 0.01869 0.01930 0.02151 0.02205 Eigenvalues --- 0.02222 0.02346 0.02502 0.02796 0.02899 Eigenvalues --- 0.03031 0.03156 0.03210 0.03490 0.03665 Eigenvalues --- 0.03779 0.03958 0.04122 0.04283 0.04306 Eigenvalues --- 0.04424 0.04516 0.04597 0.04626 0.04678 Eigenvalues --- 0.04796 0.04824 0.04863 0.04958 0.05048 Eigenvalues --- 0.05080 0.05118 0.05278 0.05323 0.05357 Eigenvalues --- 0.05445 0.05556 0.05608 0.05682 0.05723 Eigenvalues --- 0.05938 0.06028 0.06101 0.06240 0.06464 Eigenvalues --- 0.06526 0.06562 0.06694 0.06792 0.06829 Eigenvalues --- 0.06847 0.06942 0.07116 0.07135 0.07217 Eigenvalues --- 0.07375 0.07498 0.07677 0.07754 0.07879 Eigenvalues --- 0.08022 0.08455 0.08898 0.09375 0.09448 Eigenvalues --- 0.09475 0.09702 0.10130 0.10240 0.10273 Eigenvalues --- 0.10501 0.10675 0.10724 0.10730 0.11417 Eigenvalues --- 0.11634 0.12182 0.12789 0.13571 0.13726 Eigenvalues --- 0.14555 0.15219 0.15587 0.15751 0.15840 Eigenvalues --- 0.15882 0.15954 0.15985 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16016 Eigenvalues --- 0.16024 0.16039 0.16074 0.16127 0.16193 Eigenvalues --- 0.16244 0.16403 0.16580 0.16887 0.17364 Eigenvalues --- 0.17499 0.17590 0.17959 0.18611 0.18719 Eigenvalues --- 0.19302 0.19474 0.19559 0.19969 0.20021 Eigenvalues --- 0.20229 0.20520 0.20611 0.21643 0.22063 Eigenvalues --- 0.22267 0.23420 0.23747 0.24334 0.24613 Eigenvalues --- 0.24909 0.24986 0.25000 0.25073 0.25174 Eigenvalues --- 0.25496 0.25843 0.25980 0.26024 0.26243 Eigenvalues --- 0.26370 0.26725 0.26820 0.27201 0.27383 Eigenvalues --- 0.27560 0.27603 0.27676 0.27860 0.28029 Eigenvalues --- 0.28308 0.28918 0.29602 0.29727 0.30292 Eigenvalues --- 0.30327 0.30416 0.30510 0.30580 0.30616 Eigenvalues --- 0.30630 0.30707 0.30761 0.30826 0.30871 Eigenvalues --- 0.30939 0.30998 0.31071 0.31092 0.31144 Eigenvalues --- 0.31191 0.31286 0.31453 0.31488 0.31641 Eigenvalues --- 0.31706 0.31769 0.31849 0.31926 0.31932 Eigenvalues --- 0.31944 0.31961 0.32280 0.32758 0.33404 Eigenvalues --- 0.33904 0.33976 0.37165 0.38046 0.38412 Eigenvalues --- 0.38673 0.39158 0.40021 0.40607 0.40793 Eigenvalues --- 0.40873 0.41094 0.41149 0.41447 0.41711 Eigenvalues --- 0.41876 0.42641 0.43004 0.43045 0.43123 Eigenvalues --- 0.43213 0.43377 0.43484 0.44102 0.44398 Eigenvalues --- 0.44878 0.45663 0.47241 0.50284 0.51533 Eigenvalues --- 0.52487 0.52551 0.53040 0.53113 0.53440 Eigenvalues --- 0.53493 0.53682 0.53930 0.54108 0.54143 Eigenvalues --- 0.54238 0.54312 0.54566 0.64608 0.66394 Eigenvalues --- 0.77759 0.81610 0.88575 0.89780 0.90394 Eigenvalues --- 0.94967 RFO step: Lambda=-7.01923759D-04 EMin= 5.23649673D-05 Quartic linear search produced a step of 0.03642. Iteration 1 RMS(Cart)= 0.17669720 RMS(Int)= 0.00412346 Iteration 2 RMS(Cart)= 0.01269970 RMS(Int)= 0.00039355 Iteration 3 RMS(Cart)= 0.00005417 RMS(Int)= 0.00039314 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039314 ITry= 1 IFail=0 DXMaxC= 7.61D-01 DCOld= 1.00D+10 DXMaxT= 3.37D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53586 0.00020 -0.00001 0.00011 0.00012 2.53597 R2 2.58905 -0.00005 -0.00004 -0.00225 -0.00228 2.58677 R3 2.84685 0.00020 -0.00003 0.00012 0.00009 2.84694 R4 2.88443 -0.00027 0.00000 -0.00056 -0.00056 2.88387 R5 2.07350 0.00010 -0.00002 -0.00051 -0.00053 2.07297 R6 2.71599 -0.00018 0.00007 0.00206 0.00212 2.71811 R7 2.64924 -0.00020 -0.00006 -0.00296 -0.00302 2.64622 R8 2.91104 -0.00017 0.00000 -0.00045 -0.00046 2.91058 R9 2.07376 -0.00004 -0.00002 -0.00098 -0.00100 2.07276 R10 2.68619 -0.00009 0.00002 0.00141 0.00143 2.68761 R11 2.83477 -0.00004 0.00001 0.00066 0.00067 2.83544 R12 2.06984 0.00003 -0.00003 -0.00072 -0.00075 2.06908 R13 2.70127 -0.00002 0.00001 0.00068 0.00069 2.70196 R14 2.04849 0.00002 -0.00001 -0.00018 -0.00019 2.04830 R15 2.72506 0.00010 0.00002 -0.00239 -0.00237 2.72269 R16 1.83321 0.00010 -0.00001 -0.00012 -0.00012 1.83309 R17 1.83373 -0.00002 0.00000 -0.00023 -0.00023 1.83349 R18 2.54663 -0.00001 -0.00004 0.00048 0.00045 2.54708 R19 2.28523 0.00002 -0.00002 -0.00068 -0.00070 2.28453 R20 2.72307 0.00031 0.00000 0.00083 0.00082 2.72389 R21 2.06696 0.00008 0.00000 -0.00002 -0.00002 2.06694 R22 2.06317 -0.00003 -0.00001 -0.00037 -0.00039 2.06279 R23 2.06255 -0.00005 -0.00001 0.00001 0.00000 2.06255 R24 2.88191 -0.00016 0.00000 -0.00004 0.00020 2.88211 R25 2.07531 -0.00007 -0.00004 -0.00198 -0.00202 2.07329 R26 2.70433 -0.00051 0.00011 0.00419 0.00437 2.70870 R27 2.89681 -0.00030 -0.00003 -0.00275 -0.00278 2.89403 R28 2.90470 0.00019 0.00000 0.00226 0.00235 2.90704 R29 2.06956 -0.00011 -0.00005 -0.00297 -0.00302 2.06654 R30 2.66121 -0.00072 -0.00003 -0.00139 -0.00117 2.66004 R31 2.71333 -0.00053 0.00016 0.00500 0.00516 2.71849 R32 2.92057 -0.00002 -0.00015 -0.00768 -0.00823 2.91235 R33 2.07462 0.00003 0.00000 -0.00011 -0.00011 2.07450 R34 2.68295 0.00026 -0.00011 -0.00199 -0.00211 2.68085 R35 2.97254 0.00005 0.00020 0.01203 0.01201 2.98455 R36 2.07209 -0.00006 0.00000 0.00053 0.00053 2.07263 R37 2.67288 0.00024 0.00005 0.00240 0.00245 2.67533 R38 2.06093 0.00006 -0.00003 -0.00047 -0.00050 2.06043 R39 2.71279 -0.00085 -0.00004 -0.00308 -0.00312 2.70967 R40 1.85184 0.00004 0.00004 0.00049 0.00054 1.85238 R41 1.84211 -0.00010 0.00000 0.00045 0.00045 1.84256 R42 2.51901 -0.00011 -0.00002 -0.00010 -0.00012 2.51889 R43 2.28945 -0.00016 -0.00002 -0.00028 -0.00030 2.28915 R44 1.85880 -0.00030 0.00000 -0.00029 -0.00029 1.85851 R45 2.89679 0.00006 0.00000 0.00028 0.00027 2.89706 R46 2.07404 0.00005 -0.00004 -0.00090 -0.00094 2.07310 R47 2.70191 -0.00035 0.00003 0.00065 0.00068 2.70259 R48 2.87615 0.00010 -0.00003 -0.00142 -0.00145 2.87470 R49 2.91922 0.00062 -0.00002 0.00089 0.00087 2.92009 R50 2.07144 -0.00012 0.00000 -0.00052 -0.00051 2.07093 R51 2.69255 -0.00073 0.00005 0.00080 0.00086 2.69342 R52 2.64951 -0.00022 -0.00007 -0.00193 -0.00200 2.64751 R53 2.90600 0.00027 -0.00006 -0.00052 -0.00059 2.90542 R54 2.07757 -0.00002 0.00000 -0.00011 -0.00011 2.07747 R55 2.67947 -0.00008 -0.00004 -0.00074 -0.00078 2.67869 R56 2.97663 -0.00059 0.00009 0.00220 0.00228 2.97891 R57 2.06566 -0.00004 -0.00002 -0.00050 -0.00051 2.06515 R58 2.69664 0.00034 0.00003 0.00064 0.00067 2.69731 R59 2.05534 0.00015 0.00000 0.00052 0.00052 2.05586 R60 2.72093 -0.00066 -0.00008 -0.00183 -0.00191 2.71902 R61 1.84248 -0.00001 0.00002 0.00031 0.00032 1.84280 R62 1.84736 0.00001 0.00000 -0.00014 -0.00014 1.84722 R63 2.52314 0.00044 0.00000 -0.00043 -0.00043 2.52271 R64 2.29582 0.00015 0.00000 0.00030 0.00030 2.29612 R65 2.73051 -0.00008 0.00001 0.00052 0.00053 2.73105 R66 2.05828 -0.00001 -0.00001 -0.00023 -0.00024 2.05804 R67 2.06380 -0.00001 -0.00001 -0.00033 -0.00034 2.06346 R68 2.06386 -0.00003 -0.00001 -0.00027 -0.00028 2.06358 R69 2.94498 0.00015 -0.00001 -0.00012 -0.00013 2.94484 R70 2.06746 -0.00001 -0.00005 -0.00095 -0.00100 2.06646 R71 2.66539 0.00006 0.00014 0.00266 0.00280 2.66818 R72 2.90160 -0.00003 -0.00001 -0.00028 -0.00028 2.90132 R73 2.93731 0.00009 -0.00001 0.00139 0.00138 2.93870 R74 2.06435 0.00002 -0.00003 -0.00073 -0.00076 2.06360 R75 2.73751 0.00016 0.00003 0.00131 0.00134 2.73885 R76 2.59919 0.00001 0.00000 -0.00031 -0.00031 2.59888 R77 2.90185 -0.00004 -0.00003 -0.00070 -0.00073 2.90112 R78 2.07676 0.00008 -0.00002 -0.00036 -0.00038 2.07639 R79 2.69182 -0.00001 0.00000 -0.00003 -0.00003 2.69179 R80 2.89289 -0.00039 0.00006 0.00022 0.00028 2.89317 R81 2.07128 -0.00003 -0.00003 -0.00075 -0.00079 2.07049 R82 2.67463 0.00035 -0.00003 -0.00023 -0.00026 2.67437 R83 2.07306 -0.00006 0.00003 0.00008 0.00010 2.07317 R84 1.84249 -0.00006 0.00000 -0.00001 -0.00002 1.84247 R85 1.83618 0.00000 -0.00001 0.00010 0.00009 1.83627 R86 1.84849 0.00014 0.00000 0.00016 0.00016 1.84866 R87 2.54682 -0.00029 -0.00005 -0.00150 -0.00155 2.54527 R88 2.28833 0.00024 0.00004 0.00075 0.00079 2.28912 R89 2.72260 0.00006 0.00002 0.00035 0.00037 2.72297 R90 2.05958 -0.00003 -0.00001 -0.00030 -0.00031 2.05927 R91 2.06642 0.00000 -0.00002 -0.00033 -0.00035 2.06607 R92 2.06448 -0.00003 -0.00001 -0.00024 -0.00025 2.06423 A1 2.17019 -0.00010 0.00006 0.00277 0.00275 2.17294 A2 2.12118 0.00006 0.00000 0.00301 0.00304 2.12421 A3 1.99181 0.00004 -0.00006 -0.00574 -0.00578 1.98603 A4 1.93530 0.00010 -0.00011 -0.00011 -0.00021 1.93509 A5 1.94120 0.00022 0.00003 0.00057 0.00053 1.94172 A6 1.90181 -0.00091 0.00018 0.00057 0.00078 1.90259 A7 1.89660 -0.00018 0.00007 0.00141 0.00148 1.89808 A8 1.92906 0.00028 -0.00010 -0.00054 -0.00065 1.92841 A9 1.85856 0.00052 -0.00007 -0.00197 -0.00201 1.85655 A10 1.90735 0.00003 -0.00004 -0.00060 -0.00071 1.90663 A11 1.89579 0.00002 -0.00001 -0.00046 -0.00045 1.89534 A12 1.92981 -0.00004 0.00005 -0.00008 -0.00001 1.92980 A13 1.89006 -0.00012 -0.00001 -0.00013 -0.00011 1.88995 A14 1.88708 0.00001 0.00004 0.00096 0.00101 1.88810 A15 1.95297 0.00009 -0.00003 0.00029 0.00025 1.95321 A16 1.93225 -0.00007 0.00000 -0.00233 -0.00241 1.92984 A17 1.86281 -0.00007 0.00006 0.00132 0.00141 1.86422 A18 1.93485 0.00014 -0.00007 -0.00248 -0.00253 1.93232 A19 1.92191 0.00013 0.00002 0.00014 0.00018 1.92209 A20 1.96337 -0.00012 0.00004 0.00271 0.00278 1.96615 A21 1.84400 0.00000 -0.00005 0.00075 0.00068 1.84468 A22 2.12849 0.00009 -0.00008 -0.00325 -0.00341 2.12508 A23 2.06830 0.00005 0.00001 0.00055 0.00060 2.06889 A24 2.08638 -0.00014 0.00008 0.00267 0.00279 2.08916 A25 2.01908 -0.00012 0.00012 0.00503 0.00503 2.02411 A26 2.01700 0.00287 -0.00024 -0.00008 -0.00033 2.01668 A27 1.86759 0.00011 0.00001 -0.00021 -0.00019 1.86739 A28 1.88461 -0.00008 0.00001 -0.00021 -0.00020 1.88441 A29 2.06841 0.00059 -0.00007 -0.00279 -0.00293 2.06547 A30 2.11581 -0.00041 0.00006 0.00284 0.00282 2.11863 A31 2.09885 -0.00016 0.00001 0.00029 0.00022 2.09907 A32 2.12982 0.00069 -0.00009 -0.00026 -0.00034 2.12947 A33 1.94428 0.00018 -0.00002 0.00112 0.00110 1.94538 A34 1.83684 0.00002 -0.00002 -0.00008 -0.00010 1.83674 A35 1.93374 -0.00004 0.00003 -0.00069 -0.00066 1.93308 A36 1.91152 -0.00008 0.00001 0.00078 0.00079 1.91231 A37 1.91381 0.00000 -0.00002 -0.00064 -0.00066 1.91315 A38 1.92242 -0.00008 0.00001 -0.00045 -0.00044 1.92198 A39 1.89087 -0.00016 -0.00012 -0.00347 -0.00359 1.88728 A40 1.92612 -0.00025 0.00005 -0.00849 -0.01025 1.91587 A41 1.96253 0.00058 -0.00003 0.00525 0.00619 1.96872 A42 1.92755 0.00048 0.00002 0.00216 0.00225 1.92980 A43 1.88692 -0.00017 0.00000 -0.00036 -0.00063 1.88629 A44 1.86973 -0.00047 0.00008 0.00520 0.00631 1.87604 A45 1.89702 0.00035 -0.00007 -0.00152 -0.00097 1.89605 A46 1.97241 -0.00032 0.00006 -0.00028 -0.00258 1.96984 A47 1.98287 0.00089 -0.00009 -0.00102 -0.00058 1.98229 A48 1.88515 0.00010 -0.00017 -0.01026 -0.01021 1.87494 A49 1.80188 -0.00045 -0.00001 -0.00162 -0.00192 1.79995 A50 1.91425 -0.00058 0.00026 0.01362 0.01525 1.92950 A51 1.93431 -0.00001 -0.00016 -0.01072 -0.01293 1.92138 A52 1.87807 -0.00012 -0.00012 -0.00319 -0.00262 1.87545 A53 1.96053 -0.00004 0.00024 0.01082 0.01152 1.97205 A54 1.86191 -0.00003 0.00005 0.00275 0.00371 1.86562 A55 1.88864 -0.00013 -0.00004 0.00014 0.00047 1.88911 A56 1.93822 0.00034 0.00003 -0.00033 -0.00071 1.93751 A57 1.96345 -0.00034 0.00001 -0.00682 -0.01012 1.95333 A58 1.84146 0.00030 0.00008 0.00961 0.01065 1.85211 A59 1.89758 -0.00002 -0.00036 -0.01966 -0.01892 1.87866 A60 1.88970 0.00003 -0.00002 0.00426 0.00519 1.89489 A61 1.95018 0.00012 0.00009 0.00171 0.00236 1.95254 A62 1.91820 -0.00009 0.00021 0.01212 0.01178 1.92998 A63 1.88995 -0.00005 0.00002 -0.00107 -0.00013 1.88982 A64 1.91030 -0.00031 0.00028 0.00267 0.00340 1.91370 A65 1.90363 0.00036 -0.00011 0.00013 -0.00048 1.90315 A66 1.91916 0.00010 0.00016 -0.00054 -0.00298 1.91618 A67 1.91458 -0.00021 -0.00018 -0.00113 -0.00063 1.91395 A68 1.92577 0.00012 -0.00017 -0.00005 0.00082 1.92659 A69 2.06271 0.00041 -0.00005 -0.01367 -0.01741 2.04530 A70 2.07536 0.00005 0.00003 0.00230 0.00233 2.07769 A71 1.86298 0.00157 0.00000 0.00235 0.00235 1.86534 A72 1.85525 -0.00033 -0.00003 -0.00272 -0.00275 1.85250 A73 2.03095 -0.00053 0.00003 -0.00117 -0.00114 2.02981 A74 2.11180 -0.00024 0.00001 0.00089 0.00089 2.11269 A75 2.13924 0.00079 -0.00005 0.00014 0.00009 2.13933 A76 1.95271 -0.00080 -0.00004 -0.00059 -0.00063 1.95207 A77 1.89141 0.00002 0.00004 0.00027 0.00030 1.89170 A78 1.89224 -0.00004 0.00001 -0.00133 -0.00135 1.89089 A79 1.96004 0.00014 -0.00013 -0.00064 -0.00074 1.95930 A80 1.92532 0.00023 -0.00002 -0.00085 -0.00087 1.92446 A81 1.86320 -0.00012 0.00009 -0.00015 -0.00007 1.86313 A82 1.93135 -0.00021 0.00001 0.00267 0.00269 1.93404 A83 1.93980 0.00009 0.00001 0.00121 0.00123 1.94103 A84 1.97167 0.00014 -0.00005 -0.00239 -0.00248 1.96919 A85 1.84786 0.00071 -0.00008 0.00067 0.00060 1.84846 A86 1.83260 -0.00022 -0.00001 -0.00190 -0.00191 1.83069 A87 1.92769 -0.00027 0.00005 0.00056 0.00060 1.92829 A88 1.94616 -0.00049 0.00008 0.00195 0.00205 1.94821 A89 1.96611 -0.00017 -0.00006 -0.00324 -0.00334 1.96277 A90 1.87704 -0.00003 -0.00003 0.00112 0.00110 1.87814 A91 1.94829 0.00019 0.00004 0.00135 0.00140 1.94969 A92 1.87766 0.00015 -0.00002 -0.00034 -0.00034 1.87732 A93 1.85655 -0.00022 0.00005 0.00183 0.00189 1.85844 A94 1.93781 0.00008 0.00001 -0.00085 -0.00085 1.93697 A95 1.97639 -0.00025 0.00001 -0.00144 -0.00150 1.97490 A96 1.84993 0.00008 0.00004 0.00254 0.00260 1.85253 A97 1.92358 0.00030 -0.00011 -0.00146 -0.00155 1.92203 A98 1.90431 0.00014 0.00001 0.00299 0.00301 1.90732 A99 1.93226 -0.00045 0.00007 -0.00109 -0.00100 1.93125 A100 1.87265 0.00023 -0.00003 -0.00131 -0.00135 1.87130 A101 1.86890 0.00043 -0.00003 -0.00200 -0.00202 1.86689 A102 1.92174 -0.00115 0.00014 -0.00169 -0.00155 1.92019 A103 1.92320 0.00031 -0.00003 0.00452 0.00448 1.92768 A104 1.90484 0.00042 0.00003 -0.00124 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D177 3.09567 0.00028 -0.00023 0.01894 0.01873 3.11440 D178 0.02564 -0.00034 0.00038 -0.01885 -0.01849 0.00715 D179 3.14061 -0.00001 0.00007 0.00184 0.00191 -3.14066 D180 -1.05331 0.00001 0.00009 0.00238 0.00246 -1.05084 D181 1.05562 -0.00001 0.00009 0.00209 0.00218 1.05780 D182 -2.54369 -0.00065 0.00040 -0.00424 -0.00385 -2.54754 D183 1.61564 0.00025 0.00016 -0.00455 -0.00439 1.61126 D184 -0.48384 -0.00001 0.00031 -0.00322 -0.00291 -0.48675 D185 1.70382 -0.00069 0.00046 -0.00222 -0.00176 1.70205 D186 -0.42004 0.00021 0.00022 -0.00253 -0.00230 -0.42234 D187 -2.51952 -0.00005 0.00037 -0.00119 -0.00082 -2.52034 D188 -0.49757 -0.00062 0.00046 -0.00125 -0.00079 -0.49835 D189 -2.62142 0.00029 0.00023 -0.00155 -0.00133 -2.62275 D190 1.56228 0.00002 0.00037 -0.00022 0.00015 1.56243 D191 -0.69391 -0.00021 -0.00008 0.00292 0.00284 -0.69107 D192 -2.75006 -0.00021 0.00000 0.00394 0.00394 -2.74612 D193 1.48292 -0.00006 0.00003 0.00488 0.00491 1.48783 D194 -1.48010 0.00010 -0.00134 -0.02556 -0.02690 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-0.01398 -0.01458 0.56251 D213 2.71487 0.00013 -0.00056 -0.01235 -0.01291 2.70197 D214 -1.52848 0.00004 -0.00056 -0.01417 -0.01473 -1.54322 D215 -0.69720 -0.00004 -0.00018 -0.00153 -0.00171 -0.69891 D216 1.31009 -0.00004 -0.00014 -0.00148 -0.00162 1.30848 D217 -2.97343 0.00023 -0.00020 -0.00059 -0.00079 -2.97422 D218 1.40008 -0.00008 -0.00015 -0.00116 -0.00131 1.39877 D219 -2.87581 -0.00008 -0.00012 -0.00110 -0.00122 -2.87703 D220 -0.87615 0.00019 -0.00018 -0.00021 -0.00039 -0.87654 D221 -2.78651 -0.00005 -0.00018 -0.00196 -0.00214 -2.78865 D222 -0.77922 -0.00005 -0.00014 -0.00191 -0.00205 -0.78126 D223 1.22044 0.00022 -0.00021 -0.00102 -0.00122 1.21922 D224 -2.82497 0.00003 -0.00070 0.00119 0.00049 -2.82449 D225 -0.70559 0.00004 -0.00070 0.00057 -0.00013 -0.70572 D226 1.38853 0.00002 -0.00071 -0.00092 -0.00163 1.38691 D227 -0.95358 -0.00041 -0.00018 0.00075 0.00057 -0.95301 D228 1.10613 -0.00005 -0.00009 0.00251 0.00242 1.10855 D229 -3.08263 0.00005 -0.00024 0.00239 0.00215 -3.08048 D230 -2.96568 -0.00033 -0.00020 0.00152 0.00132 -2.96436 D231 -0.90597 0.00003 -0.00011 0.00328 0.00318 -0.90280 D232 1.18845 0.00012 -0.00026 0.00316 0.00291 1.19135 D233 1.28402 -0.00042 -0.00017 0.00005 -0.00012 1.28390 D234 -2.93946 -0.00006 -0.00008 0.00181 0.00173 -2.93773 D235 -0.84504 0.00003 -0.00023 0.00169 0.00146 -0.84358 D236 1.11807 0.00000 -0.00020 0.00638 0.00618 1.12425 D237 -1.10998 0.00023 -0.00028 0.00708 0.00679 -1.10318 D238 3.13149 0.00016 -0.00027 0.00601 0.00574 3.13723 D239 3.10814 -0.00013 0.00011 0.00136 0.00147 3.10961 D240 -0.00931 0.00009 0.00005 0.00381 0.00386 -0.00546 D241 3.12201 0.00000 -0.00012 -0.00629 -0.00641 3.11560 D242 -1.07262 0.00001 -0.00012 -0.00637 -0.00649 -1.07911 D243 1.03285 -0.00001 -0.00013 -0.00655 -0.00667 1.02617 Item Value Threshold Converged? Maximum Force 0.002871 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.761458 0.001800 NO RMS Displacement 0.174756 0.001200 NO Predicted change in Energy=-5.520454D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:45:28 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.851381 -0.393883 0.227631 2 6 0 5.742312 0.650861 0.584761 3 6 0 6.341963 1.933394 0.015159 4 6 0 7.795891 2.074462 0.503472 5 6 0 8.512340 0.759203 0.413196 6 1 0 5.767087 2.786936 0.394736 7 1 0 8.278216 2.811646 -0.146721 8 1 0 9.593198 0.730102 0.489124 9 1 0 5.725612 0.680567 1.681199 10 8 0 6.488478 -0.504895 0.164823 11 8 0 4.446550 0.489319 0.078998 12 8 0 6.353417 1.891270 -1.406395 13 1 0 5.429902 1.941097 -1.698954 14 8 0 7.835630 2.634044 1.818640 15 1 0 7.816153 1.902633 2.455842 16 6 0 8.576083 -1.704434 0.063580 17 8 0 8.167509 -2.544301 -0.908224 18 8 0 9.506144 -2.003102 0.775815 19 6 0 7.352439 -2.098660 -2.010388 20 1 0 7.524411 -1.041810 -2.233633 21 1 0 7.663202 -2.707379 -2.861524 22 1 0 6.293994 -2.261022 -1.799186 23 6 0 2.364129 0.055597 1.199598 24 6 0 1.159062 -0.509763 -0.827204 25 6 0 1.834574 -1.868789 -0.575761 26 6 0 3.350396 -1.677160 -0.374023 27 6 0 3.666089 -0.555272 0.691843 28 1 0 1.836616 -0.705369 1.788132 29 1 0 1.707438 -2.472694 -1.483647 30 1 0 3.730769 -2.634236 0.003160 31 1 0 4.226083 -0.973325 1.528781 32 1 0 1.435105 -0.161887 -1.826538 33 8 0 1.562093 0.479291 0.089730 34 8 0 -0.276143 -0.583783 -0.891822 35 8 0 1.317218 -2.542971 0.560183 36 1 0 0.476599 -2.964028 0.282813 37 8 0 3.916973 -1.379350 -1.636788 38 1 0 4.497869 -0.608588 -1.498260 39 6 0 2.591297 1.276420 2.095889 40 8 0 1.696274 2.258870 1.993643 41 8 0 3.504954 1.306628 2.890702 42 6 0 -2.144790 0.503694 0.115508 43 6 0 -3.853072 -1.086417 -0.443768 44 6 0 -3.215462 -1.882653 0.716941 45 6 0 -1.681858 -1.934425 0.620894 46 6 0 -1.031519 -0.529115 0.325749 47 1 0 -2.671861 0.642991 1.067497 48 1 0 -3.586768 -2.915550 0.655119 49 1 0 -1.328963 -2.299264 1.588692 50 1 0 -0.397571 -0.216048 1.152581 51 1 0 -3.981152 -1.714835 -1.332393 52 8 0 -3.042138 0.002022 -0.878684 53 8 0 -5.096433 -0.647094 0.029362 54 8 0 -3.520340 -1.308265 1.976479 55 1 0 -4.479809 -1.135312 1.998005 56 8 0 -1.283322 -2.889931 -0.361712 57 1 0 -1.037937 -2.365420 -1.149235 58 6 0 -1.599001 1.865465 -0.286763 59 8 0 -2.257294 2.414994 -1.309891 60 8 0 -0.679507 2.402255 0.298677 61 6 0 -1.807478 3.726799 -1.716657 62 1 0 -2.454044 4.004070 -2.548009 63 1 0 -1.907508 4.432527 -0.889452 64 1 0 -0.763423 3.682768 -2.033628 65 6 0 -7.500527 -0.465462 -0.133723 66 6 0 -6.988680 1.747394 0.705597 67 6 0 -6.023140 2.080427 -0.467062 68 6 0 -6.070452 0.993771 -1.550483 69 6 0 -6.153430 -0.396222 -0.914089 70 1 0 -8.255168 -0.881520 -0.806930 71 1 0 -5.000410 2.157668 -0.072896 72 1 0 -7.009632 1.137057 -2.096262 73 1 0 -6.124474 -1.174363 -1.686893 74 1 0 -6.446990 1.290816 1.536615 75 8 0 -7.988738 0.802826 0.249254 76 8 0 -7.638106 2.863790 1.178110 77 1 0 -7.762089 3.459531 0.416312 78 8 0 -6.414070 3.327781 -1.033007 79 1 0 -6.004634 3.369834 -1.913246 80 8 0 -5.046335 1.169716 -2.511246 81 1 0 -4.185195 1.053390 -2.061901 82 6 0 -7.358122 -1.414516 1.064693 83 8 0 -7.606637 -2.682998 0.686110 84 8 0 -7.039680 -1.088731 2.187114 85 1 0 1.046227 2.088454 1.275569 86 6 0 -7.464500 -3.679303 1.717352 87 1 0 -7.726221 -4.626477 1.246344 88 1 0 -6.435833 -3.703570 2.086940 89 1 0 -8.137161 -3.461309 2.549949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1391809 0.0218512 0.0205381 Leave Link 202 at Thu Mar 27 07:45:28 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 7745.1187131458 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:45:28 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= 702 702 704 708 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:45:30 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:45:31 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.008104 -0.007205 -0.004760 Rot= 0.999999 -0.000637 0.000250 0.000941 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= -2856.86210167252 Leave Link 401 at Thu Mar 27 07:45:36 2014, MaxMem= 1048576000 cpu: 44.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.86739441807 DIIS: error= 5.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.86739441807 IErMin= 1 ErrMin= 5.88D-03 ErrMax= 5.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-02 BMatP= 5.84D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.338 Goal= None Shift= 0.000 GapD= 1.338 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.65D-04 MaxDP=2.79D-02 OVMax= 3.63D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.65D-04 CP: 9.99D-01 E= -2856.97018448356 Delta-E= -0.102790065488 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97018448356 IErMin= 2 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 5.84D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: -0.480D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.474D-01 0.105D+01 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=9.02D-03 DE=-1.03D-01 OVMax= 9.78D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.88D-05 CP: 9.98D-01 1.06D+00 E= -2856.96972831516 Delta-E= 0.000456168404 Rises=F Damp=F DIIS: error= 2.68D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97018448356 IErMin= 2 ErrMin= 1.31D-03 ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-03 BMatP= 1.31D-03 IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01 Coeff-Com: -0.475D-01 0.651D+00 0.397D+00 Coeff-En: 0.000D+00 0.577D+00 0.423D+00 Coeff: -0.770D-02 0.589D+00 0.419D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.62D-05 MaxDP=7.09D-03 DE= 4.56D-04 OVMax= 8.28D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.66D-05 CP: 9.99D-01 1.08D+00 3.92D-01 E= -2856.97163162430 Delta-E= -0.001903309147 Rises=F Damp=F DIIS: error= 8.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97163162430 IErMin= 4 ErrMin= 8.91D-04 ErrMax= 8.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.91D-03 Coeff-Com: -0.186D-01 0.215D+00 0.250D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.316D-01 0.968D+00 Coeff: -0.184D-01 0.213D+00 0.248D+00 0.558D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=2.93D-03 DE=-1.90D-03 OVMax= 3.29D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.17D-05 CP: 9.98D-01 1.08D+00 4.79D-01 6.46D-01 E= -2856.97175417586 Delta-E= -0.000122551553 Rises=F Damp=F DIIS: error= 4.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97175417586 IErMin= 5 ErrMin= 4.38D-04 ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 Coeff-Com: -0.573D-02 0.510D-01 0.113D+00 0.392D+00 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.140D+00 0.860D+00 Coeff: -0.570D-02 0.508D-01 0.113D+00 0.391D+00 0.451D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=8.12D-04 DE=-1.23D-04 OVMax= 1.22D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97203908376 Delta-E= -0.000284907901 Rises=F Damp=F DIIS: error= 9.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97203908376 IErMin= 1 ErrMin= 9.23D-05 ErrMax= 9.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 7.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=8.12D-04 DE=-2.85D-04 OVMax= 5.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.97204349974 Delta-E= -0.000004415981 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97204349974 IErMin= 1 ErrMin= 9.23D-05 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 7.97D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.366D+00 0.634D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.365D+00 0.635D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=4.41D-04 DE=-4.42D-06 OVMax= 7.20D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.76D-06 CP: 1.00D+00 9.88D-01 E= -2856.97204352272 Delta-E= -0.000000022981 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97204352272 IErMin= 1 ErrMin= 9.23D-05 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 3.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.157D-01 0.495D+00 0.489D+00 Coeff-En: 0.000D+00 0.499D+00 0.501D+00 Coeff: 0.157D-01 0.495D+00 0.489D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=3.08D-04 DE=-2.30D-08 OVMax= 4.33D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.44D-07 CP: 1.00D+00 1.00D+00 4.98D-01 E= -2856.97204632626 Delta-E= -0.000002803543 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97204632626 IErMin= 4 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 3.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-02 0.288D+00 0.310D+00 0.407D+00 Coeff: -0.463D-02 0.288D+00 0.310D+00 0.407D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=5.69D-05 DE=-2.80D-06 OVMax= 5.81D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.00D+00 5.17D-01 4.85D-01 E= -2856.97204644831 Delta-E= -0.000000122049 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97204644831 IErMin= 5 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.134D+00 0.146D+00 0.219D+00 0.503D+00 Coeff: -0.308D-02 0.134D+00 0.146D+00 0.219D+00 0.503D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.43D-08 MaxDP=6.79D-06 DE=-1.22D-07 OVMax= 7.69D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.36D-08 CP: 1.00D+00 1.00D+00 5.16D-01 4.82D-01 6.89D-01 E= -2856.97204645086 Delta-E= -0.000000002548 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97204645086 IErMin= 6 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 3.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-03 0.277D-01 0.308D-01 0.516D-01 0.219D+00 0.671D+00 Coeff: -0.850D-03 0.277D-01 0.308D-01 0.516D-01 0.219D+00 0.671D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.75D-06 DE=-2.55D-09 OVMax= 1.88D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.00D+00 5.16D-01 4.87D-01 7.40D-01 CP: 8.62D-01 E= -2856.97204645126 Delta-E= -0.000000000404 Rises=F Damp=F DIIS: error= 9.80D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97204645126 IErMin= 7 ErrMin= 9.80D-08 ErrMax= 9.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-04-0.147D-02-0.125D-02 0.541D-03 0.471D-01 0.305D+00 Coeff-Com: 0.650D+00 Coeff: -0.644D-04-0.147D-02-0.125D-02 0.541D-03 0.471D-01 0.305D+00 Coeff: 0.650D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.40D-09 MaxDP=7.42D-07 DE=-4.04D-10 OVMax= 9.16D-07 SCF Done: E(RB3LYP) = -2856.97204645 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0086 KE= 2.832488763582D+03 PE=-2.218049006264D+04 EE= 8.745910539466D+03 Leave Link 502 at Thu Mar 27 07:48:42 2014, MaxMem= 1048576000 cpu: 1481.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:48:43 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:48:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:49:37 2014, MaxMem= 1048576000 cpu: 434.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.51675420D+00-8.40642360D-01-2.62072371D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302108 -0.000111454 -0.000049446 2 6 -0.000618253 -0.000520816 -0.001735441 3 6 -0.000048909 -0.000042951 -0.000185532 4 6 -0.000246893 0.000103552 0.000056302 5 6 -0.000265622 -0.000064479 0.000362543 6 1 -0.000118053 -0.000063550 0.000211838 7 1 -0.000042840 0.000029512 -0.000365288 8 1 0.000079176 0.000112498 0.000184955 9 1 0.000290413 -0.000165667 0.000458378 10 8 0.000029951 0.000318587 0.000445047 11 8 0.000727635 -0.000722334 0.000376867 12 8 0.000150417 0.000024915 0.000363933 13 1 -0.000082478 -0.000098897 -0.000024953 14 8 0.000227079 0.000039639 0.000038983 15 1 0.000074387 -0.000037893 -0.000099803 16 6 0.000425731 0.000260418 -0.000753126 17 8 -0.000192052 0.000068710 0.000160805 18 8 0.000021941 -0.000100195 0.000517032 19 6 0.000153667 0.000006591 0.000155764 20 1 -0.000044028 -0.000063339 -0.000098087 21 1 -0.000064733 -0.000034661 -0.000136610 22 1 -0.000032189 -0.000090720 -0.000077916 23 6 0.000734680 0.001333295 -0.000989348 24 6 -0.000441235 0.000920182 -0.001083307 25 6 0.000760771 -0.000343242 0.000018070 26 6 -0.000397320 0.000730783 0.001383953 27 6 -0.000744805 -0.000417547 -0.000939956 28 1 0.000213709 0.000327656 0.000312713 29 1 -0.000107877 -0.000286885 -0.000116816 30 1 0.001282734 0.000277091 -0.000534675 31 1 -0.000593512 -0.000491706 0.000488478 32 1 -0.000160750 0.000021786 0.000144366 33 8 -0.001260142 -0.000811184 0.000490912 34 8 0.000760002 -0.000398077 0.001024146 35 8 -0.000441310 -0.000496015 -0.000430757 36 1 -0.000009671 -0.000290257 0.000442421 37 8 -0.000059215 0.000782437 0.000233925 38 1 0.000140131 -0.000268026 0.000237267 39 6 0.000188435 -0.000241775 0.000843016 40 8 -0.000304037 0.000486541 -0.000744672 41 8 0.000180260 -0.000335324 -0.000319659 42 6 -0.001194635 0.000064982 0.000544130 43 6 0.000787308 0.000286495 -0.000207788 44 6 -0.000299088 -0.000604846 0.000412756 45 6 0.000264449 0.000111718 0.000353566 46 6 -0.000046554 -0.000443444 -0.000508001 47 1 -0.000147420 0.000016766 0.000344216 48 1 -0.000081249 0.000003797 -0.000118537 49 1 0.000303109 0.000098244 0.000109542 50 1 -0.000350864 0.000275343 0.000202058 51 1 0.000011138 0.000099190 -0.000083864 52 8 -0.000259074 0.000125992 0.000073621 53 8 -0.000023786 0.000800994 -0.000105185 54 8 0.000220810 0.000236865 -0.000121815 55 1 0.000013758 -0.000017290 0.000056555 56 8 -0.000137029 0.000230121 -0.000593275 57 1 -0.000026463 0.000209045 -0.000093452 58 6 0.002105900 -0.001205614 -0.002248097 59 8 -0.000700969 0.000516544 0.000425037 60 8 -0.000702373 0.000480994 0.000823436 61 6 0.000006786 -0.000294979 0.000137922 62 1 -0.000058694 0.000059099 -0.000020331 63 1 -0.000027713 0.000098219 0.000023570 64 1 0.000069308 -0.000011306 0.000014662 65 6 0.000028187 0.000455235 0.000121806 66 6 -0.000260222 -0.000268305 -0.000750920 67 6 -0.000461923 -0.000070877 0.000457140 68 6 0.000361526 -0.000113020 0.000119580 69 6 -0.000353981 -0.000537805 -0.000251193 70 1 -0.000301827 -0.000063973 -0.000092609 71 1 0.000086983 0.000054206 0.000177035 72 1 -0.000127351 -0.000152081 -0.000240004 73 1 -0.000126407 -0.000028574 0.000007524 74 1 0.000122702 -0.000046008 0.000264891 75 8 0.000388864 -0.000304531 -0.000234437 76 8 0.000619732 0.000536496 0.000173964 77 1 -0.000320135 -0.000304483 -0.000121722 78 8 -0.000010438 0.000109253 0.000313274 79 1 -0.000071130 0.000092791 -0.000017340 80 8 0.000302196 -0.000066624 -0.000052976 81 1 0.000066414 0.000118543 0.000084581 82 6 -0.000047968 0.000216176 0.000143661 83 8 0.000101838 0.000075979 -0.000232853 84 8 -0.000102046 -0.000135009 0.000196121 85 1 -0.000112686 -0.000044851 0.000218108 86 6 -0.000036638 0.000032178 0.000042457 87 1 -0.000011820 -0.000042436 -0.000056303 88 1 0.000099060 0.000023070 0.000022940 89 1 -0.000026888 -0.000019475 0.000020224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248097 RMS 0.000443047 Leave Link 716 at Thu Mar 27 07:49:37 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002523789 RMS 0.000344818 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 = .34482D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 DE= -3.49D-04 DEPred=-5.52D-04 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 7.51D-01 DXNew= 5.6632D-01 2.2526D+00 Trust test= 6.33D-01 RLast= 7.51D-01 DXMaxT set to 5.66D-01 ITU= 1 0 -1 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 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00036 0.00148 0.00231 0.00321 0.00379 Eigenvalues --- 0.00445 0.00566 0.00644 0.00714 0.00722 Eigenvalues --- 0.00919 0.00990 0.01035 0.01117 0.01153 Eigenvalues --- 0.01232 0.01275 0.01300 0.01340 0.01387 Eigenvalues --- 0.01433 0.01450 0.01474 0.01489 0.01499 Eigenvalues --- 0.01550 0.01603 0.01622 0.01693 0.01732 Eigenvalues --- 0.01834 0.01866 0.01951 0.02152 0.02216 Eigenvalues --- 0.02342 0.02402 0.02440 0.02648 0.02906 Eigenvalues --- 0.02930 0.03144 0.03256 0.03541 0.03725 Eigenvalues --- 0.03875 0.04050 0.04141 0.04291 0.04313 Eigenvalues --- 0.04429 0.04533 0.04599 0.04675 0.04699 Eigenvalues --- 0.04795 0.04854 0.04869 0.04969 0.05065 Eigenvalues --- 0.05091 0.05156 0.05271 0.05308 0.05357 Eigenvalues --- 0.05412 0.05574 0.05609 0.05682 0.05765 Eigenvalues --- 0.05923 0.06095 0.06128 0.06248 0.06421 Eigenvalues --- 0.06464 0.06572 0.06607 0.06713 0.06810 Eigenvalues --- 0.06847 0.06907 0.07093 0.07147 0.07209 Eigenvalues --- 0.07363 0.07418 0.07654 0.07794 0.07899 Eigenvalues --- 0.08077 0.08485 0.08892 0.09376 0.09420 Eigenvalues --- 0.09460 0.09720 0.10123 0.10242 0.10279 Eigenvalues --- 0.10395 0.10675 0.10725 0.10728 0.11401 Eigenvalues --- 0.11519 0.12138 0.12739 0.13493 0.13617 Eigenvalues --- 0.14502 0.15266 0.15479 0.15745 0.15836 Eigenvalues --- 0.15844 0.15945 0.15979 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16017 0.16038 0.16071 0.16123 0.16191 Eigenvalues --- 0.16208 0.16397 0.16569 0.16881 0.17270 Eigenvalues --- 0.17495 0.17736 0.17983 0.18475 0.18682 Eigenvalues --- 0.19042 0.19325 0.19518 0.19852 0.20017 Eigenvalues --- 0.20182 0.20548 0.20651 0.21281 0.21973 Eigenvalues --- 0.22274 0.23382 0.23776 0.24340 0.24360 Eigenvalues --- 0.24877 0.24937 0.24999 0.25006 0.25082 Eigenvalues --- 0.25221 0.25511 0.25976 0.26052 0.26098 Eigenvalues --- 0.26371 0.26766 0.26947 0.27169 0.27336 Eigenvalues --- 0.27539 0.27578 0.27641 0.27836 0.27988 Eigenvalues --- 0.28130 0.28430 0.29614 0.29727 0.30267 Eigenvalues --- 0.30324 0.30416 0.30507 0.30586 0.30618 Eigenvalues --- 0.30634 0.30706 0.30774 0.30832 0.30873 Eigenvalues --- 0.30937 0.31016 0.31073 0.31092 0.31135 Eigenvalues --- 0.31196 0.31289 0.31447 0.31505 0.31630 Eigenvalues --- 0.31704 0.31768 0.31853 0.31925 0.31932 Eigenvalues --- 0.31950 0.31967 0.32304 0.32454 0.32999 Eigenvalues --- 0.33447 0.34002 0.37144 0.37835 0.38171 Eigenvalues --- 0.38636 0.38969 0.40009 0.40593 0.40738 Eigenvalues --- 0.40827 0.41061 0.41169 0.41409 0.41806 Eigenvalues --- 0.41863 0.42675 0.43005 0.43030 0.43109 Eigenvalues --- 0.43227 0.43306 0.43484 0.43807 0.44401 Eigenvalues --- 0.44886 0.45731 0.47241 0.50274 0.51534 Eigenvalues --- 0.52478 0.52524 0.53038 0.53110 0.53440 Eigenvalues --- 0.53493 0.53663 0.53951 0.54104 0.54144 Eigenvalues --- 0.54238 0.54306 0.54670 0.63696 0.65446 Eigenvalues --- 0.76709 0.81372 0.88483 0.89740 0.90394 Eigenvalues --- 0.94328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 RFO step: Lambda=-1.56308734D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.49D-04 SmlDif= 1.00D-05 RMS Error= 0.1383480804D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.97817 0.02183 Iteration 1 RMS(Cart)= 0.18023587 RMS(Int)= 0.00426675 Iteration 2 RMS(Cart)= 0.01194402 RMS(Int)= 0.00031131 Iteration 3 RMS(Cart)= 0.00005733 RMS(Int)= 0.00031080 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031080 ITry= 1 IFail=0 DXMaxC= 8.01D-01 DCOld= 1.00D+10 DXMaxT= 5.66D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53597 0.00001 0.00000 0.00033 0.00034 2.53631 R2 2.58677 0.00060 0.00005 -0.00310 -0.00304 2.58373 R3 2.84694 0.00012 0.00000 0.00256 0.00256 2.84950 R4 2.88387 -0.00021 0.00001 -0.00204 -0.00204 2.88183 R5 2.07297 0.00045 0.00001 -0.00001 0.00000 2.07297 R6 2.71811 0.00007 -0.00005 -0.00081 -0.00086 2.71725 R7 2.64622 -0.00028 0.00007 -0.00200 -0.00193 2.64428 R8 2.91058 -0.00020 0.00001 -0.00031 -0.00031 2.91027 R9 2.07276 0.00008 0.00002 -0.00095 -0.00093 2.07183 R10 2.68761 -0.00033 -0.00003 -0.00023 -0.00026 2.68735 R11 2.83544 -0.00021 -0.00001 -0.00054 -0.00055 2.83489 R12 2.06908 0.00022 0.00002 -0.00085 -0.00083 2.06825 R13 2.70196 -0.00005 -0.00002 0.00139 0.00138 2.70334 R14 2.04830 0.00009 0.00000 -0.00030 -0.00029 2.04801 R15 2.72269 -0.00034 0.00005 0.00189 0.00195 2.72464 R16 1.83309 0.00008 0.00000 0.00037 0.00037 1.83345 R17 1.83349 -0.00004 0.00001 -0.00012 -0.00012 1.83337 R18 2.54708 0.00013 -0.00001 -0.00085 -0.00086 2.54622 R19 2.28453 0.00035 0.00002 -0.00166 -0.00165 2.28289 R20 2.72389 0.00006 -0.00002 0.00191 0.00189 2.72579 R21 2.06694 -0.00005 0.00000 -0.00049 -0.00049 2.06644 R22 2.06279 0.00011 0.00001 -0.00069 -0.00069 2.06210 R23 2.06255 0.00003 0.00000 -0.00072 -0.00072 2.06183 R24 2.88211 0.00005 0.00000 0.00051 0.00045 2.88257 R25 2.07329 -0.00016 0.00004 -0.00246 -0.00241 2.07088 R26 2.70870 -0.00029 -0.00010 0.00306 0.00341 2.71211 R27 2.89403 -0.00012 0.00006 0.00062 0.00068 2.89471 R28 2.90704 0.00144 -0.00005 0.00488 0.00491 2.91195 R29 2.06654 -0.00017 0.00007 -0.00376 -0.00369 2.06285 R30 2.66004 -0.00028 0.00003 -0.00253 -0.00188 2.65816 R31 2.71849 -0.00045 -0.00011 -0.00148 -0.00159 2.71690 R32 2.91235 0.00071 0.00018 -0.00863 -0.00882 2.90353 R33 2.07450 0.00027 0.00000 -0.00040 -0.00040 2.07411 R34 2.68085 0.00055 0.00005 0.00005 0.00009 2.68094 R35 2.98455 -0.00152 -0.00026 0.00502 0.00414 2.98869 R36 2.07263 0.00002 -0.00001 -0.00085 -0.00087 2.07176 R37 2.67533 -0.00028 -0.00005 0.00097 0.00092 2.67625 R38 2.06043 0.00026 0.00001 -0.00086 -0.00085 2.05959 R39 2.70967 -0.00015 0.00007 -0.00535 -0.00528 2.70439 R40 1.85238 0.00001 -0.00001 -0.00018 -0.00020 1.85218 R41 1.84256 -0.00010 -0.00001 0.00058 0.00057 1.84313 R42 2.51889 0.00065 0.00000 0.00141 0.00141 2.52031 R43 2.28915 -0.00008 0.00001 -0.00258 -0.00257 2.28658 R44 1.85851 -0.00008 0.00001 -0.00079 -0.00079 1.85772 R45 2.89706 0.00020 -0.00001 0.00210 0.00209 2.89915 R46 2.07310 0.00037 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2.29507 R65 2.73105 -0.00019 -0.00001 -0.00107 -0.00108 2.72996 R66 2.05804 0.00007 0.00001 -0.00058 -0.00058 2.05746 R67 2.06346 0.00008 0.00001 -0.00043 -0.00043 2.06304 R68 2.06358 0.00006 0.00001 -0.00041 -0.00040 2.06318 R69 2.94484 0.00009 0.00000 0.00196 0.00196 2.94681 R70 2.06646 0.00029 0.00002 -0.00125 -0.00123 2.06523 R71 2.66818 -0.00048 -0.00006 -0.00081 -0.00087 2.66732 R72 2.90132 0.00003 0.00001 0.00134 0.00135 2.90267 R73 2.93870 -0.00064 -0.00003 -0.00141 -0.00144 2.93726 R74 2.06360 0.00028 0.00002 -0.00053 -0.00051 2.06309 R75 2.73885 -0.00008 -0.00003 -0.00248 -0.00251 2.73633 R76 2.59888 0.00007 0.00001 0.00064 0.00064 2.59952 R77 2.90112 0.00036 0.00002 0.00206 0.00208 2.90320 R78 2.07639 0.00015 0.00001 -0.00076 -0.00076 2.07563 R79 2.69179 0.00008 0.00000 0.00001 0.00001 2.69180 R80 2.89317 -0.00008 -0.00001 0.00081 0.00081 2.89398 R81 2.07049 0.00021 0.00002 -0.00096 -0.00094 2.06955 R82 2.67437 0.00025 0.00001 0.00254 0.00255 2.67692 R83 2.07317 0.00001 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-0.36036 D209 1.12138 0.00018 0.00006 0.00104 0.00108 1.12246 D210 -0.98455 0.00008 0.00004 0.00074 0.00078 -0.98377 D211 -3.02445 -0.00009 0.00005 -0.00019 -0.00015 -3.02460 D212 0.56251 0.00037 0.00032 0.01754 0.01786 0.58036 D213 2.70197 0.00015 0.00028 0.01480 0.01508 2.71704 D214 -1.54322 0.00025 0.00032 0.01751 0.01784 -1.52537 D215 -0.69891 0.00000 0.00004 0.01246 0.01250 -0.68641 D216 1.30848 -0.00013 0.00004 0.01554 0.01558 1.32405 D217 -2.97422 -0.00001 0.00002 0.01510 0.01513 -2.95910 D218 1.39877 0.00001 0.00003 0.00999 0.01001 1.40878 D219 -2.87703 -0.00012 0.00003 0.01307 0.01309 -2.86394 D220 -0.87654 -0.00001 0.00001 0.01263 0.01264 -0.86390 D221 -2.78865 0.00018 0.00005 0.01098 0.01103 -2.77763 D222 -0.78126 0.00005 0.00004 0.01406 0.01411 -0.76716 D223 1.21922 0.00017 0.00003 0.01363 0.01365 1.23288 D224 -2.82449 -0.00007 -0.00001 -0.00685 -0.00685 -2.83134 D225 -0.70572 -0.00004 0.00000 -0.00320 -0.00320 -0.70892 D226 1.38691 0.00015 0.00004 -0.00330 -0.00326 1.38364 D227 -0.95301 -0.00035 -0.00001 -0.01045 -0.01046 -0.96347 D228 1.10855 -0.00012 -0.00005 -0.00971 -0.00976 1.09879 D229 -3.08048 -0.00013 -0.00005 -0.01041 -0.01045 -3.09093 D230 -2.96436 -0.00030 -0.00003 -0.01520 -0.01523 -2.97959 D231 -0.90280 -0.00007 -0.00007 -0.01446 -0.01453 -0.91733 D232 1.19135 -0.00008 -0.00006 -0.01517 -0.01522 1.17613 D233 1.28390 -0.00036 0.00000 -0.01397 -0.01397 1.26993 D234 -2.93773 -0.00013 -0.00004 -0.01323 -0.01327 -2.95100 D235 -0.84358 -0.00014 -0.00003 -0.01393 -0.01396 -0.85754 D236 1.12425 -0.00020 -0.00013 -0.00220 -0.00235 1.12190 D237 -1.10318 0.00000 -0.00015 -0.00065 -0.00080 -1.10398 D238 3.13723 -0.00004 -0.00013 -0.00016 -0.00028 3.13695 D239 3.10961 -0.00006 -0.00003 -0.01248 -0.01252 3.09709 D240 -0.00546 0.00000 -0.00008 0.00523 0.00515 -0.00031 D241 3.11560 0.00003 0.00014 -0.00042 -0.00028 3.11532 D242 -1.07911 0.00001 0.00014 -0.00030 -0.00016 -1.07927 D243 1.02617 0.00003 0.00015 -0.00078 -0.00063 1.02554 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.801156 0.001800 NO RMS Displacement 0.181013 0.001200 NO Predicted change in Energy=-5.024458D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:49:38 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 7.846131 -0.562603 0.266323 2 6 0 5.796686 0.558774 0.717491 3 6 0 6.479737 1.862039 0.316790 4 6 0 7.934189 1.856697 0.823045 5 6 0 8.571447 0.518030 0.594250 6 1 0 5.951804 2.691364 0.802098 7 1 0 8.463734 2.627624 0.254609 8 1 0 9.647110 0.414946 0.677042 9 1 0 5.758151 0.464481 1.809719 10 8 0 6.481831 -0.585195 0.179452 11 8 0 4.504512 0.541213 0.180830 12 8 0 6.506984 2.001186 -1.098208 13 1 0 5.594014 2.155893 -1.387831 14 8 0 7.999212 2.272519 2.190277 15 1 0 7.937912 1.478680 2.744634 16 6 0 8.493646 -1.888243 -0.045335 17 8 0 8.069128 -2.570076 -1.127173 18 8 0 9.371902 -2.337576 0.651913 19 6 0 7.317472 -1.938251 -2.183771 20 1 0 7.555073 -0.874066 -2.266407 21 1 0 7.621172 -2.451652 -3.097520 22 1 0 6.245554 -2.063732 -2.023507 23 6 0 2.315901 0.150248 1.110341 24 6 0 1.147502 -0.448628 -0.926237 25 6 0 1.851365 -1.793275 -0.659794 26 6 0 3.356558 -1.542512 -0.480105 27 6 0 3.627618 -0.492824 0.671403 28 1 0 1.762543 -0.593777 1.694405 29 1 0 1.726873 -2.411866 -1.557851 30 1 0 3.816593 -2.499255 -0.206334 31 1 0 4.092430 -0.984361 1.525916 32 1 0 1.398682 -0.115862 -1.935094 33 8 0 1.562976 0.561718 -0.040116 34 8 0 -0.286613 -0.543436 -0.963254 35 8 0 1.369622 -2.469669 0.490469 36 1 0 0.527632 -2.907081 0.244738 37 8 0 3.856399 -1.087307 -1.724531 38 1 0 4.469487 -0.359208 -1.511723 39 6 0 2.518559 1.381320 1.999071 40 8 0 1.640630 2.372751 1.840867 41 8 0 3.415713 1.424724 2.809841 42 6 0 -2.160538 0.554473 0.016332 43 6 0 -3.855708 -1.082931 -0.413821 44 6 0 -3.171914 -1.812455 0.765636 45 6 0 -1.644640 -1.859950 0.600041 46 6 0 -1.028511 -0.452595 0.257151 47 1 0 -2.667808 0.745611 0.969244 48 1 0 -3.541851 -2.847234 0.775351 49 1 0 -1.234275 -2.218593 1.546672 50 1 0 -0.398968 -0.092157 1.068094 51 1 0 -3.999576 -1.755817 -1.266051 52 8 0 -3.072752 -0.010303 -0.928401 53 8 0 -5.093438 -0.638395 0.069175 54 8 0 -3.421783 -1.165423 2.001987 55 1 0 -4.379002 -0.985652 2.055585 56 8 0 -1.294190 -2.809382 -0.408653 57 1 0 -1.086167 -2.279623 -1.203006 58 6 0 -1.630990 1.892670 -0.479652 59 8 0 -2.337757 2.392505 -1.496822 60 8 0 -0.713304 2.473196 0.064272 61 6 0 -1.923973 3.693714 -1.968639 62 1 0 -2.604358 3.932007 -2.784542 63 1 0 -2.004059 4.428769 -1.165449 64 1 0 -0.892158 3.653723 -2.323257 65 6 0 -7.507778 -0.536793 -0.035087 66 6 0 -7.041210 1.724017 0.691921 67 6 0 -6.119941 2.034192 -0.520925 68 6 0 -6.151277 0.896608 -1.552990 69 6 0 -6.182412 -0.465441 -0.853614 70 1 0 -8.266160 -1.002101 -0.669688 71 1 0 -5.092269 2.165927 -0.156277 72 1 0 -7.100025 0.985723 -2.092719 73 1 0 -6.152803 -1.278366 -1.589382 74 1 0 -6.461690 1.322511 1.525493 75 8 0 -8.023122 0.732145 0.306230 76 8 0 -7.710013 2.841823 1.134087 77 1 0 -7.887123 3.391756 0.348686 78 8 0 -6.570967 3.238923 -1.132664 79 1 0 -6.181278 3.255894 -2.022673 80 8 0 -5.143676 1.059276 -2.535301 81 1 0 -4.274143 0.990435 -2.091767 82 6 0 -7.309202 -1.431213 1.197779 83 8 0 -7.500938 -2.722775 0.871920 84 8 0 -6.978600 -1.048388 2.298810 85 1 0 0.995293 2.168692 1.127904 86 6 0 -7.286221 -3.671774 1.935619 87 1 0 -7.509708 -4.647622 1.506322 88 1 0 -6.250170 -3.630940 2.281538 89 1 0 -7.950659 -3.455541 2.774710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386425 0.0217010 0.0205297 Leave Link 202 at Thu Mar 27 07:49:38 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7740.1426138395 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:49:38 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 699 699 710 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:49:40 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:49:41 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.009501 -0.005961 -0.011763 Rot= 0.999999 -0.000431 -0.000054 0.001026 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= -2856.86275505478 Leave Link 401 at Thu Mar 27 07:49:46 2014, MaxMem= 1048576000 cpu: 44.4 (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= -2856.85790027244 DIIS: error= 6.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.85790027244 IErMin= 1 ErrMin= 6.82D-03 ErrMax= 6.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-02 BMatP= 6.30D-02 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.338 Goal= None Shift= 0.000 GapD= 1.338 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.81D-04 MaxDP=2.64D-02 OVMax= 4.35D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.80D-04 CP: 9.99D-01 E= -2856.97009359785 Delta-E= -0.112193325414 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97009359785 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 6.30D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: -0.448D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.443D-01 0.104D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=9.82D-03 DE=-1.12D-01 OVMax= 9.61D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.05D-04 CP: 9.98D-01 1.06D+00 E= -2856.96949330602 Delta-E= 0.000600291836 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97009359785 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-03 BMatP= 1.53D-03 IDIUse=3 WtCom= 1.77D-01 WtEn= 8.23D-01 Coeff-Com: -0.477D-01 0.650D+00 0.398D+00 Coeff-En: 0.000D+00 0.585D+00 0.415D+00 Coeff: -0.843D-02 0.597D+00 0.412D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=6.88D-05 MaxDP=7.01D-03 DE= 6.00D-04 OVMax= 7.94D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.75D-05 CP: 9.98D-01 1.08D+00 4.07D-01 E= -2856.97177734991 Delta-E= -0.002284043892 Rises=F Damp=F DIIS: error= 6.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97177734991 IErMin= 4 ErrMin= 6.39D-04 ErrMax= 6.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.39D-03 Coeff-Com: -0.194D-01 0.225D+00 0.238D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.193D-01 0.223D+00 0.237D+00 0.559D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=2.61D-03 DE=-2.28D-03 OVMax= 2.85D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.23D-05 CP: 9.98D-01 1.08D+00 4.81D-01 6.61D-01 E= -2856.97188814867 Delta-E= -0.000110798755 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97188814867 IErMin= 5 ErrMin= 3.44D-04 ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-05 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 Coeff-Com: -0.559D-02 0.490D-01 0.100D+00 0.396D+00 0.460D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.176D+00 0.824D+00 Coeff: -0.557D-02 0.488D-01 0.998D-01 0.396D+00 0.461D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=8.28D-04 DE=-1.11D-04 OVMax= 9.63D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97195099234 Delta-E= -0.000062843677 Rises=F Damp=F DIIS: error= 8.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97195099234 IErMin= 1 ErrMin= 8.45D-05 ErrMax= 8.45D-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= 0.211 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=8.28D-04 DE=-6.28D-05 OVMax= 4.80D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.47D-05 CP: 1.00D+00 E= -2856.97195612509 Delta-E= -0.000005132750 Rises=F Damp=F DIIS: error= 9.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97195612509 IErMin= 1 ErrMin= 8.45D-05 ErrMax= 9.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-06 BMatP= 8.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D+00 0.657D+00 Coeff: 0.343D+00 0.657D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=4.38D-04 DE=-5.13D-06 OVMax= 5.65D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.74D-06 CP: 1.00D+00 9.93D-01 E= -2856.97195582420 Delta-E= 0.000000300895 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97195612509 IErMin= 1 ErrMin= 8.45D-05 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 3.60D-06 IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01 Coeff-Com: 0.142D-01 0.509D+00 0.476D+00 Coeff-En: 0.000D+00 0.519D+00 0.481D+00 Coeff: 0.684D-02 0.515D+00 0.479D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=2.91D-04 DE= 3.01D-07 OVMax= 3.48D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.34D-07 CP: 1.00D+00 1.01D+00 4.86D-01 E= -2856.97195878792 Delta-E= -0.000002963725 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97195878792 IErMin= 4 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 3.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.299D+00 0.299D+00 0.406D+00 Coeff: -0.465D-02 0.299D+00 0.299D+00 0.406D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=5.55D-05 DE=-2.96D-06 OVMax= 5.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.01D+00 5.00D-01 4.81D-01 E= -2856.97195890918 Delta-E= -0.000000121257 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97195890918 IErMin= 5 ErrMin= 2.25D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.138D+00 0.140D+00 0.218D+00 0.506D+00 Coeff: -0.302D-02 0.138D+00 0.140D+00 0.218D+00 0.506D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=8.61D-08 MaxDP=6.77D-06 DE=-1.21D-07 OVMax= 8.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.33D-08 CP: 1.00D+00 1.01D+00 5.00D-01 4.77D-01 6.89D-01 E= -2856.97195891166 Delta-E= -0.000000002479 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97195891166 IErMin= 6 ErrMin= 2.49D-07 ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-03 0.304D-01 0.312D-01 0.539D-01 0.223D+00 0.662D+00 Coeff: -0.866D-03 0.304D-01 0.312D-01 0.539D-01 0.223D+00 0.662D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=1.59D-06 DE=-2.48D-09 OVMax= 1.74D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.01D+00 5.00D-01 4.82D-01 7.35D-01 CP: 8.60D-01 E= -2856.97195891219 Delta-E= -0.000000000529 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97195891219 IErMin= 7 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-04-0.841D-03-0.560D-03 0.132D-02 0.492D-01 0.311D+00 Coeff-Com: 0.640D+00 Coeff: -0.743D-04-0.841D-03-0.560D-03 0.132D-02 0.492D-01 0.311D+00 Coeff: 0.640D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=7.69D-09 MaxDP=6.52D-07 DE=-5.29D-10 OVMax= 1.03D-06 SCF Done: E(RB3LYP) = -2856.97195891 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0086 KE= 2.832497518069D+03 PE=-2.217067687856D+04 EE= 8.741064787742D+03 Leave Link 502 at Thu Mar 27 07:52:53 2014, MaxMem= 1048576000 cpu: 1487.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:52:53 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:52:54 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 Thu Mar 27 07:53:49 2014, MaxMem= 1048576000 cpu: 443.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.39938104D+00-8.62162602D-01-2.49472255D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001451293 -0.000500891 -0.000231144 2 6 -0.002103453 0.000021963 -0.000976274 3 6 0.000282709 0.000263851 -0.000314347 4 6 0.000251514 0.000443969 0.000552649 5 6 -0.000837262 -0.000102939 -0.000069849 6 1 -0.000382637 0.000205738 -0.000046117 7 1 0.000356647 0.000219193 -0.000474257 8 1 0.000243425 0.000064508 0.000108065 9 1 0.000389631 -0.000415283 0.000734913 10 8 -0.001155627 0.000288997 -0.000352457 11 8 0.000342823 -0.002343124 0.000342702 12 8 -0.000098583 -0.000202058 0.000083573 13 1 0.000037890 -0.000261061 0.000203455 14 8 0.000112166 -0.000673526 -0.000212993 15 1 0.000069528 0.000082338 0.000109912 16 6 -0.000916084 0.001232846 -0.000086280 17 8 -0.000656897 0.000362208 -0.000806321 18 8 0.001309991 -0.000667004 0.000939121 19 6 0.000564448 -0.000324459 0.000503400 20 1 0.000049880 0.000098159 0.000251132 21 1 0.000024143 -0.000133833 -0.000334753 22 1 -0.000522882 0.000096493 0.000238208 23 6 0.000479021 0.001849565 -0.000667236 24 6 -0.000361536 0.000576056 0.000029838 25 6 -0.000738274 -0.000779766 -0.001792745 26 6 0.000241872 0.001458410 0.002936282 27 6 0.000920512 0.000014818 -0.002508953 28 1 -0.000761751 -0.000245110 -0.000291550 29 1 -0.000162619 -0.000311539 -0.000360426 30 1 0.001131884 0.000191784 0.000269963 31 1 0.000190960 -0.000309664 0.000831809 32 1 0.000477670 -0.000030776 -0.000132642 33 8 -0.001566510 -0.000294453 0.001954786 34 8 0.001392332 0.002030636 0.000615088 35 8 -0.001456006 -0.001206487 0.000047364 36 1 0.000794760 0.000933937 -0.001497172 37 8 -0.000096393 0.000329969 0.000219857 38 1 0.000402883 -0.000346079 -0.000176721 39 6 0.002909655 0.000995698 -0.003037794 40 8 -0.001724326 -0.000875252 0.000461342 41 8 -0.000177703 -0.000617123 0.001984487 42 6 0.001141724 -0.000204972 -0.001589290 43 6 0.000018949 -0.001292184 -0.000720434 44 6 0.000522604 0.000668970 -0.000189592 45 6 -0.000466663 -0.000107823 -0.002077137 46 6 -0.000866073 -0.000351961 0.000173180 47 1 -0.000009872 0.000352657 0.000350456 48 1 -0.000316991 -0.000077259 0.000225435 49 1 0.000157302 -0.000168988 0.000407524 50 1 -0.000000238 -0.000175754 0.000082252 51 1 0.000050314 -0.000499320 0.000020529 52 8 -0.000195312 0.000543655 0.000547450 53 8 0.000607751 0.000733934 0.001599547 54 8 -0.000815567 -0.000089171 -0.000034214 55 1 0.000112576 -0.000789691 -0.000172299 56 8 -0.000771194 -0.001315809 0.002322480 57 1 0.001050830 -0.000177657 0.000392051 58 6 -0.003082934 0.000428152 0.001829642 59 8 0.000849883 -0.000233759 -0.000304634 60 8 0.001568741 0.000081654 -0.000192463 61 6 0.000080818 0.000101393 -0.000087544 62 1 -0.000283653 -0.000079677 -0.000195711 63 1 -0.000023984 0.000136499 0.000268040 64 1 0.000221794 -0.000086350 -0.000010107 65 6 -0.000175279 0.000305983 0.000387635 66 6 -0.000306669 0.000224855 -0.001076295 67 6 -0.000777361 -0.000486883 0.000287897 68 6 0.000825655 -0.000052223 -0.000347478 69 6 -0.000502255 0.000298590 0.000021939 70 1 -0.000592467 -0.000255558 -0.000525820 71 1 0.000573246 0.000135497 0.000006646 72 1 -0.000550853 0.000097041 -0.000156727 73 1 0.000161729 0.000010845 -0.000140014 74 1 0.000104879 -0.000135853 0.000515829 75 8 0.000169573 -0.000407782 -0.000227677 76 8 0.000350352 0.000259206 0.000321583 77 1 -0.000097155 -0.000306455 -0.000010801 78 8 0.000204986 -0.000095627 0.000093964 79 1 -0.000122288 0.000259156 -0.000006230 80 8 -0.000347571 -0.000213623 0.000636040 81 1 -0.000089597 -0.000161037 -0.000365068 82 6 0.002697964 0.001349159 0.000411431 83 8 -0.000565889 -0.000917859 -0.000340599 84 8 -0.001066281 -0.000067783 -0.000150973 85 1 -0.000000268 0.001329665 -0.000904000 86 6 -0.000126089 0.000497000 -0.000194630 87 1 -0.000137578 -0.000264988 -0.000227034 88 1 0.000274050 0.000126118 0.000055906 89 1 -0.000164731 -0.000044688 0.000241402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082934 RMS 0.000799635 Leave Link 716 at Thu Mar 27 07:53:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003320295 RMS 0.000613913 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 = .61391D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 DE= 8.75D-05 DEPred=-5.02D-04 R=-1.74D-01 Trust test=-1.74D-01 RLast= 7.86D-01 DXMaxT set to 2.83D-01 ITU= -1 1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 -1 1 ITU= 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00047 0.00173 0.00257 0.00320 0.00382 Eigenvalues --- 0.00446 0.00570 0.00642 0.00714 0.00728 Eigenvalues --- 0.00930 0.00975 0.01041 0.01113 0.01166 Eigenvalues --- 0.01275 0.01276 0.01300 0.01342 0.01388 Eigenvalues --- 0.01439 0.01449 0.01473 0.01494 0.01499 Eigenvalues --- 0.01557 0.01602 0.01666 0.01719 0.01735 Eigenvalues --- 0.01849 0.01868 0.02054 0.02155 0.02216 Eigenvalues --- 0.02344 0.02413 0.02518 0.02839 0.02916 Eigenvalues --- 0.02940 0.03180 0.03264 0.03650 0.03728 Eigenvalues --- 0.03832 0.04039 0.04275 0.04291 0.04337 Eigenvalues --- 0.04444 0.04558 0.04603 0.04703 0.04740 Eigenvalues --- 0.04842 0.04855 0.04889 0.04971 0.05057 Eigenvalues --- 0.05093 0.05155 0.05279 0.05331 0.05378 Eigenvalues --- 0.05436 0.05575 0.05635 0.05688 0.05850 Eigenvalues --- 0.05926 0.06090 0.06214 0.06262 0.06416 Eigenvalues --- 0.06486 0.06607 0.06656 0.06692 0.06806 Eigenvalues --- 0.06836 0.06898 0.07129 0.07173 0.07196 Eigenvalues --- 0.07387 0.07514 0.07651 0.07794 0.07946 Eigenvalues --- 0.08166 0.08496 0.08903 0.09367 0.09405 Eigenvalues --- 0.09458 0.09706 0.10118 0.10244 0.10256 Eigenvalues --- 0.10274 0.10674 0.10713 0.10728 0.11356 Eigenvalues --- 0.11482 0.12173 0.12761 0.13221 0.13436 Eigenvalues --- 0.14490 0.15153 0.15669 0.15736 0.15841 Eigenvalues --- 0.15928 0.15944 0.15977 0.15996 0.15999 Eigenvalues --- 0.16001 0.16002 0.16007 0.16009 0.16014 Eigenvalues --- 0.16033 0.16044 0.16075 0.16131 0.16190 Eigenvalues --- 0.16194 0.16427 0.16582 0.16936 0.17270 Eigenvalues --- 0.17462 0.17712 0.17906 0.18401 0.18687 Eigenvalues --- 0.19129 0.19421 0.19695 0.19986 0.20148 Eigenvalues --- 0.20310 0.20562 0.20614 0.21347 0.21949 Eigenvalues --- 0.22478 0.23398 0.23806 0.24279 0.24728 Eigenvalues --- 0.24735 0.24959 0.25000 0.25026 0.25153 Eigenvalues --- 0.25215 0.25555 0.25979 0.26032 0.26193 Eigenvalues --- 0.26366 0.26716 0.26903 0.27085 0.27281 Eigenvalues --- 0.27533 0.27629 0.27659 0.27931 0.27975 Eigenvalues --- 0.28148 0.28402 0.29374 0.30219 0.30319 Eigenvalues --- 0.30356 0.30416 0.30505 0.30592 0.30616 Eigenvalues --- 0.30642 0.30735 0.30806 0.30865 0.30872 Eigenvalues --- 0.30939 0.31040 0.31074 0.31112 0.31131 Eigenvalues --- 0.31263 0.31354 0.31432 0.31542 0.31674 Eigenvalues --- 0.31688 0.31764 0.31823 0.31925 0.31933 Eigenvalues --- 0.31954 0.31963 0.32125 0.32646 0.32917 Eigenvalues --- 0.33438 0.34012 0.37128 0.37545 0.38169 Eigenvalues --- 0.38623 0.38891 0.40055 0.40580 0.40807 Eigenvalues --- 0.40889 0.41061 0.41346 0.41408 0.41769 Eigenvalues --- 0.41882 0.42715 0.43005 0.43051 0.43119 Eigenvalues --- 0.43217 0.43409 0.43497 0.43911 0.44400 Eigenvalues --- 0.44858 0.45891 0.47242 0.50524 0.51534 Eigenvalues --- 0.52475 0.52537 0.53037 0.53114 0.53439 Eigenvalues --- 0.53503 0.53737 0.54008 0.54108 0.54154 Eigenvalues --- 0.54239 0.54305 0.54623 0.63679 0.65845 Eigenvalues --- 0.76711 0.81539 0.88514 0.89776 0.90459 Eigenvalues --- 0.94281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 RFO step: Lambda=-3.99773701D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 3.49D-04 SmlDif= 1.00D-05 RMS Error= 0.1527705831D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.42633 0.21226 0.36140 Iteration 1 RMS(Cart)= 0.08410779 RMS(Int)= 0.00117389 Iteration 2 RMS(Cart)= 0.00245312 RMS(Int)= 0.00048433 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00048433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048433 ITry= 1 IFail=0 DXMaxC= 3.84D-01 DCOld= 1.00D+10 DXMaxT= 2.83D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53631 -0.00025 -0.00024 -0.00013 -0.00038 2.53593 R2 2.58373 0.00096 0.00257 -0.00024 0.00233 2.58606 R3 2.84950 -0.00079 -0.00150 -0.00095 -0.00245 2.84705 R4 2.88183 0.00030 0.00137 -0.00017 0.00121 2.88304 R5 2.07297 0.00075 0.00019 0.00139 0.00158 2.07455 R6 2.71725 -0.00047 -0.00027 -0.00021 -0.00047 2.71678 R7 2.64428 -0.00149 0.00220 -0.00329 -0.00109 2.64320 R8 2.91027 0.00053 0.00034 0.00032 0.00067 2.91094 R9 2.07183 0.00032 0.00090 0.00003 0.00092 2.07275 R10 2.68735 -0.00033 -0.00036 0.00002 -0.00034 2.68701 R11 2.83489 -0.00012 0.00008 -0.00009 -0.00002 2.83486 R12 2.06825 0.00057 0.00075 0.00061 0.00136 2.06961 R13 2.70334 -0.00027 -0.00104 0.00002 -0.00102 2.70232 R14 2.04801 0.00024 0.00024 0.00028 0.00052 2.04852 R15 2.72464 -0.00238 -0.00026 -0.00344 -0.00370 2.72094 R16 1.83345 -0.00014 -0.00017 -0.00010 -0.00027 1.83318 R17 1.83337 -0.00001 0.00015 -0.00019 -0.00004 1.83334 R18 2.54622 0.00024 0.00033 0.00021 0.00054 2.54675 R19 2.28289 0.00174 0.00120 0.00027 0.00146 2.28435 R20 2.72579 -0.00066 -0.00138 0.00028 -0.00110 2.72469 R21 2.06644 0.00009 0.00029 -0.00007 0.00022 2.06666 R22 2.06210 0.00035 0.00053 0.00039 0.00092 2.06302 R23 2.06183 0.00054 0.00041 0.00065 0.00106 2.06289 R24 2.88257 0.00113 -0.00033 0.00075 0.00040 2.88296 R25 2.07088 0.00040 0.00211 -0.00045 0.00167 2.07254 R26 2.71211 -0.00147 -0.00353 0.00176 -0.00225 2.70986 R27 2.89471 -0.00006 0.00062 -0.00078 -0.00017 2.89454 R28 2.91195 -0.00002 -0.00366 0.00455 0.00081 2.91276 R29 2.06285 0.00022 0.00321 -0.00147 0.00174 2.06459 R30 2.65816 0.00000 0.00150 0.00015 0.00099 2.65915 R31 2.71690 -0.00072 -0.00095 0.00186 0.00091 2.71781 R32 2.90353 0.00136 0.00803 -0.00237 0.00614 2.90967 R33 2.07411 0.00049 0.00027 0.00094 0.00121 2.07532 R34 2.68094 -0.00082 0.00071 -0.00149 -0.00078 2.68016 R35 2.98869 -0.00188 -0.00672 0.00047 -0.00560 2.98309 R36 2.07176 0.00038 0.00030 0.00056 0.00087 2.07263 R37 2.67625 0.00006 -0.00141 0.00161 0.00020 2.67645 R38 2.05959 0.00087 0.00067 0.00110 0.00177 2.06135 R39 2.70439 0.00181 0.00416 -0.00082 0.00334 2.70773 R40 1.85218 -0.00072 -0.00008 -0.00028 -0.00037 1.85182 R41 1.84313 -0.00004 -0.00049 -0.00003 -0.00052 1.84261 R42 2.52031 0.00153 -0.00077 0.00081 0.00004 2.52035 R43 2.28658 0.00118 0.00158 0.00021 0.00179 2.28837 R44 1.85772 0.00038 0.00056 -0.00007 0.00049 1.85821 R45 2.89915 -0.00032 -0.00130 0.00181 0.00051 2.89966 R46 2.07173 0.00037 0.00113 0.00065 0.00178 2.07351 R47 2.70147 0.00019 0.00040 -0.00061 -0.00025 2.70122 R48 2.87660 -0.00035 -0.00057 -0.00081 -0.00138 2.87522 R49 2.92199 -0.00044 -0.00141 0.00081 -0.00060 2.92139 R50 2.06989 0.00028 0.00078 0.00002 0.00080 2.07069 R51 2.69135 0.00068 0.00088 -0.00037 0.00044 2.69179 R52 2.64756 0.00026 0.00070 0.00017 0.00087 2.64842 R53 2.90443 0.00015 0.00078 0.00015 0.00097 2.90541 R54 2.07673 0.00018 0.00046 0.00020 0.00066 2.07739 R55 2.67892 -0.00045 0.00015 -0.00070 -0.00055 2.67837 R56 2.97465 0.00200 0.00162 0.00249 0.00418 2.97883 R57 2.06416 0.00047 0.00075 0.00052 0.00127 2.06543 R58 2.70019 -0.00086 -0.00190 -0.00009 -0.00199 2.69820 R59 2.05613 0.00000 -0.00034 0.00068 0.00033 2.05646 R60 2.71708 0.00071 0.00180 0.00014 0.00195 2.71903 R61 1.84329 -0.00027 -0.00040 -0.00016 -0.00056 1.84273 R62 1.84664 -0.00019 0.00038 0.00013 0.00051 1.84715 R63 2.52403 -0.00025 -0.00060 -0.00038 -0.00099 2.52305 R64 2.29507 0.00114 0.00049 0.00031 0.00080 2.29587 R65 2.72996 0.00007 0.00043 0.00007 0.00050 2.73046 R66 2.05746 0.00031 0.00042 0.00033 0.00074 2.05821 R67 2.06304 0.00029 0.00037 0.00030 0.00067 2.06370 R68 2.06318 0.00022 0.00033 0.00021 0.00054 2.06372 R69 2.94681 -0.00049 -0.00108 -0.00042 -0.00149 2.94531 R70 2.06523 0.00082 0.00106 0.00072 0.00178 2.06701 R71 2.66732 -0.00052 -0.00051 0.00026 -0.00025 2.66706 R72 2.90267 -0.00043 -0.00067 -0.00045 -0.00112 2.90155 R73 2.93726 -0.00035 0.00032 -0.00071 -0.00038 2.93687 R74 2.06309 0.00050 0.00057 0.00051 0.00108 2.06416 R75 2.73633 -0.00006 0.00096 0.00011 0.00107 2.73741 R76 2.59952 -0.00006 -0.00026 0.00015 -0.00011 2.59942 R77 2.90320 -0.00002 -0.00093 0.00028 -0.00064 2.90255 R78 2.07563 0.00055 0.00057 0.00062 0.00119 2.07683 R79 2.69180 0.00007 0.00001 -0.00002 -0.00001 2.69179 R80 2.89398 -0.00027 -0.00056 -0.00007 -0.00064 2.89334 R81 2.06955 0.00056 0.00083 0.00047 0.00129 2.07084 R82 2.67692 -0.00054 -0.00137 -0.00051 -0.00188 2.67504 R83 2.07274 0.00009 0.00021 0.00017 0.00037 2.07312 R84 1.84251 -0.00015 -0.00001 -0.00013 -0.00014 1.84237 R85 1.83631 -0.00004 -0.00005 -0.00007 -0.00012 1.83618 R86 1.84918 -0.00023 -0.00036 -0.00012 -0.00048 1.84870 R87 2.54312 0.00078 0.00179 0.00012 0.00191 2.54503 R88 2.28971 -0.00045 -0.00062 0.00020 -0.00042 2.28929 R89 2.72419 -0.00032 -0.00084 -0.00004 -0.00088 2.72332 R90 2.05843 0.00035 0.00059 0.00035 0.00094 2.05937 R91 2.06554 0.00028 0.00043 0.00031 0.00074 2.06628 R92 2.06345 0.00028 0.00054 0.00024 0.00078 2.06422 A1 2.17496 -0.00004 -0.00215 0.00124 -0.00087 2.17409 A2 2.12500 0.00045 -0.00155 0.00229 0.00073 2.12573 A3 1.98322 -0.00041 0.00370 -0.00354 0.00014 1.98337 A4 1.92924 0.00024 0.00343 0.00067 0.00409 1.93333 A5 1.94783 -0.00010 -0.00369 0.00075 -0.00289 1.94495 A6 1.90029 -0.00032 0.00104 -0.00293 -0.00191 1.89839 A7 1.89749 -0.00020 -0.00020 -0.00111 -0.00132 1.89617 A8 1.92660 0.00044 0.00127 0.00194 0.00323 1.92984 A9 1.86139 -0.00007 -0.00205 0.00073 -0.00135 1.86004 A10 1.91099 0.00025 -0.00224 0.00258 0.00036 1.91135 A11 1.89068 -0.00008 0.00283 -0.00131 0.00151 1.89219 A12 1.93226 -0.00045 -0.00141 -0.00245 -0.00386 1.92840 A13 1.88797 0.00016 0.00118 0.00134 0.00250 1.89047 A14 1.88529 0.00004 0.00125 -0.00045 0.00079 1.88608 A15 1.95590 0.00010 -0.00163 0.00047 -0.00116 1.95475 A16 1.93279 -0.00021 -0.00082 -0.00073 -0.00153 1.93126 A17 1.85852 0.00008 0.00276 -0.00069 0.00207 1.86059 A18 1.93488 0.00033 -0.00056 0.00089 0.00032 1.93521 A19 1.92177 -0.00003 0.00012 -0.00058 -0.00047 1.92130 A20 1.96691 -0.00027 -0.00144 -0.00021 -0.00165 1.96526 A21 1.84382 0.00011 0.00025 0.00136 0.00161 1.84543 A22 2.12489 0.00021 0.00134 -0.00059 0.00078 2.12567 A23 2.06969 0.00000 -0.00067 0.00061 -0.00006 2.06963 A24 2.08846 -0.00021 -0.00060 -0.00008 -0.00068 2.08778 A25 2.02477 0.00000 -0.00220 0.00209 -0.00002 2.02475 A26 2.02655 0.00087 -0.00554 0.00598 0.00044 2.02698 A27 1.86983 -0.00035 -0.00133 -0.00040 -0.00173 1.86810 A28 1.88115 0.00026 0.00194 -0.00029 0.00166 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0.05494 -0.11551 D102 1.93446 0.00018 0.13613 -0.07950 0.05698 1.99144 D103 1.97097 -0.00068 0.15176 -0.09313 0.05813 2.02910 D104 -2.23194 -0.00077 0.14822 -0.09191 0.05609 -2.17585 D105 -0.12702 -0.00042 0.15308 -0.09498 0.05813 -0.06890 D106 -0.16454 -0.00010 0.15941 -0.09102 0.06844 -0.09611 D107 1.91574 -0.00019 0.15586 -0.08980 0.06640 1.98213 D108 -2.26253 0.00016 0.16072 -0.09287 0.06843 -2.19410 D109 2.40816 0.00031 -0.10360 0.08338 -0.01843 2.38973 D110 0.28105 0.00010 -0.12723 0.09123 -0.03783 0.24323 D111 -1.83825 0.00051 -0.11859 0.09167 -0.02688 -1.86513 D112 2.29806 0.00085 -0.00548 0.00104 -0.00453 2.29353 D113 -1.91954 0.00128 -0.00433 -0.00017 -0.00440 -1.92394 D114 0.22546 0.00129 -0.00853 0.00302 -0.00552 0.21994 D115 -0.03983 -0.00166 -0.03240 0.00709 -0.02532 -0.06516 D116 3.12399 -0.00038 -0.01455 0.01069 -0.00384 3.12015 D117 -3.01405 0.00075 -0.01512 0.00796 -0.00713 -3.02118 D118 1.20379 -0.00068 -0.02265 0.00660 -0.01604 1.18775 D119 -0.92067 0.00027 -0.01897 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-0.00114 -0.04103 0.00962 -0.03140 0.74100 D156 -1.27495 0.00032 -0.03211 0.01112 -0.02099 -1.29595 D157 0.82632 0.00003 -0.03927 0.01132 -0.02793 0.79839 D158 2.85798 -0.00133 -0.04562 0.01031 -0.03532 2.82266 D159 0.83633 0.00024 0.00176 0.00465 0.00633 0.84266 D160 2.97283 0.00039 0.00969 0.00251 0.01228 2.98511 D161 -1.26412 0.00044 0.00493 0.00404 0.00897 -1.25515 D162 -2.15645 0.00076 0.03109 -0.01168 0.01940 -2.13705 D163 -0.11858 0.00032 0.03528 -0.01204 0.02325 -0.09534 D164 1.98405 0.00011 0.03663 -0.01618 0.02047 2.00452 D165 2.05304 0.00085 0.04050 -0.01281 0.02766 2.08070 D166 -2.19228 0.00042 0.04469 -0.01317 0.03151 -2.16077 D167 -0.08964 0.00020 0.04604 -0.01731 0.02873 -0.06091 D168 -0.00857 0.00124 0.04319 -0.01446 0.02873 0.02015 D169 2.02930 0.00080 0.04738 -0.01482 0.03258 2.06187 D170 -2.15126 0.00058 0.04873 -0.01896 0.02980 -2.12146 D171 1.78411 0.00089 -0.00211 0.00802 0.00601 1.79012 D172 -0.39146 0.00066 -0.01546 0.00985 -0.00571 -0.39718 D173 -2.47492 0.00043 -0.01185 0.00816 -0.00368 -2.47860 D174 2.75191 0.00034 0.00670 0.00090 0.00760 2.75951 D175 -1.47126 0.00035 0.00598 -0.00133 0.00464 -1.46662 D176 0.67495 0.00030 0.00655 -0.00185 0.00471 0.67966 D177 3.09009 0.00051 0.00718 0.00877 0.01593 3.10602 D178 0.03005 -0.00052 -0.00645 -0.00816 -0.01459 0.01545 D179 -3.14119 0.00001 -0.00039 0.00028 -0.00011 -3.14130 D180 -1.05176 0.00000 -0.00036 0.00023 -0.00013 -1.05189 D181 1.05704 -0.00001 -0.00035 0.00021 -0.00014 1.05690 D182 -2.55275 0.00010 0.00438 -0.00926 -0.00488 -2.55763 D183 1.61145 -0.00010 0.00147 -0.00556 -0.00408 1.60737 D184 -0.48957 0.00008 0.00267 -0.00632 -0.00365 -0.49321 D185 1.69690 0.00005 0.00360 -0.00942 -0.00582 1.69107 D186 -0.42209 -0.00015 0.00069 -0.00572 -0.00503 -0.42711 D187 -2.52311 0.00003 0.00188 -0.00648 -0.00459 -2.52770 D188 -0.50593 0.00023 0.00463 -0.00835 -0.00372 -0.50965 D189 -2.62491 0.00003 0.00172 -0.00465 -0.00293 -2.62784 D190 1.55726 0.00021 0.00291 -0.00541 -0.00250 1.55476 D191 -0.68848 -0.00001 -0.00251 0.00297 0.00046 -0.68802 D192 -2.74321 -0.00003 -0.00309 0.00225 -0.00084 -2.74405 D193 1.49226 -0.00025 -0.00432 0.00226 -0.00206 1.49020 D194 -1.48110 -0.00025 -0.00513 0.01001 0.00487 -1.47623 D195 1.61560 0.00054 0.00601 0.00528 0.01129 1.62689 D196 0.56350 -0.00033 -0.00501 0.01141 0.00639 0.56990 D197 -2.62298 0.00046 0.00613 0.00668 0.01282 -2.61017 D198 2.58731 -0.00029 -0.00367 0.01130 0.00764 2.59495 D199 -0.59917 0.00050 0.00748 0.00658 0.01406 -0.58512 D200 1.71166 -0.00006 0.00367 -0.00162 0.00205 1.71371 D201 -0.39069 0.00002 0.00300 -0.00117 0.00183 -0.38885 D202 -2.47089 0.00018 0.00326 -0.00109 0.00217 -2.46872 D203 -0.36644 -0.00005 0.00431 -0.00224 0.00207 -0.36436 D204 -2.46879 0.00003 0.00365 -0.00180 0.00186 -2.46693 D205 1.73419 0.00019 0.00391 -0.00172 0.00219 1.73638 D206 -2.46099 -0.00022 0.00439 -0.00277 0.00162 -2.45937 D207 1.71985 -0.00013 0.00372 -0.00232 0.00140 1.72125 D208 -0.36036 0.00002 0.00398 -0.00225 0.00173 -0.35863 D209 1.12246 0.00006 0.00031 0.00158 0.00189 1.12436 D210 -0.98377 -0.00004 0.00028 0.00110 0.00138 -0.98240 D211 -3.02460 0.00013 0.00085 0.00134 0.00219 -3.02241 D212 0.58036 0.00017 -0.00498 0.00814 0.00317 0.58353 D213 2.71704 0.00017 -0.00398 0.00761 0.00363 2.72067 D214 -1.52537 0.00007 -0.00491 0.00819 0.00328 -1.52209 D215 -0.68641 -0.00010 -0.00655 -0.00041 -0.00696 -0.69337 D216 1.32405 -0.00007 -0.00835 -0.00008 -0.00843 1.31563 D217 -2.95910 0.00003 -0.00839 0.00144 -0.00695 -2.96605 D218 1.40878 -0.00001 -0.00527 -0.00064 -0.00591 1.40287 D219 -2.86394 0.00002 -0.00707 -0.00031 -0.00738 -2.87132 D220 -0.86390 0.00012 -0.00711 0.00120 -0.00591 -0.86981 D221 -2.77763 0.00000 -0.00555 0.00012 -0.00543 -2.78306 D222 -0.76716 0.00003 -0.00735 0.00045 -0.00690 -0.77406 D223 1.23288 0.00013 -0.00739 0.00196 -0.00543 1.22745 D224 -2.83134 -0.00004 0.00375 0.00299 0.00675 -2.82459 D225 -0.70892 0.00002 0.00188 0.00263 0.00451 -0.70441 D226 1.38364 -0.00002 0.00246 0.00312 0.00559 1.38923 D227 -0.96347 0.00017 0.00579 0.00619 0.01198 -0.95148 D228 1.09879 0.00018 0.00473 0.00477 0.00950 1.10829 D229 -3.09093 0.00014 0.00522 0.00611 0.01133 -3.07960 D230 -2.97959 0.00018 0.00826 0.00615 0.01441 -2.96518 D231 -0.91733 0.00019 0.00719 0.00473 0.01192 -0.90541 D232 1.17613 0.00015 0.00768 0.00607 0.01375 1.18988 D233 1.26993 0.00029 0.00805 0.00526 0.01332 1.28325 D234 -2.95100 0.00030 0.00699 0.00385 0.01084 -2.94016 D235 -0.85754 0.00026 0.00748 0.00519 0.01267 -0.84487 D236 1.12190 -0.00001 -0.00089 0.00754 0.00665 1.12855 D237 -1.10398 0.00021 -0.00200 0.01020 0.00820 -1.09577 D238 3.13695 0.00019 -0.00192 0.00903 0.00712 -3.13911 D239 3.09709 0.00046 0.00665 -0.00136 0.00529 3.10238 D240 -0.00031 -0.00032 -0.00435 0.00327 -0.00108 -0.00139 D241 3.11532 0.00004 0.00248 -0.00126 0.00122 3.11654 D242 -1.07927 0.00002 0.00244 -0.00137 0.00107 -1.07820 D243 1.02554 0.00006 0.00278 -0.00128 0.00149 1.02703 Item Value Threshold Converged? Maximum Force 0.003320 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.383662 0.001800 NO RMS Displacement 0.084481 0.001200 NO Predicted change in Energy=-5.688639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:53:49 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 7.852621 -0.511670 0.284228 2 6 0 5.782767 0.600954 0.662231 3 6 0 6.445086 1.886457 0.176033 4 6 0 7.898573 1.940078 0.683321 5 6 0 8.558476 0.600426 0.540858 6 1 0 5.900311 2.738761 0.600163 7 1 0 8.417704 2.682374 0.067742 8 1 0 9.635809 0.521477 0.631656 9 1 0 5.745553 0.572906 1.759045 10 8 0 6.487887 -0.562099 0.196433 11 8 0 4.493537 0.527763 0.124695 12 8 0 6.472349 1.925614 -1.245068 13 1 0 5.556359 2.038454 -1.543867 14 8 0 7.953041 2.439963 2.022000 15 1 0 7.904577 1.681705 2.625247 16 6 0 8.521958 -1.842712 0.060321 17 8 0 8.104729 -2.601270 -0.972520 18 8 0 9.417235 -2.226328 0.776268 19 6 0 7.341282 -2.051545 -2.065159 20 1 0 7.565692 -0.992242 -2.218604 21 1 0 7.647453 -2.620846 -2.944917 22 1 0 6.270899 -2.177222 -1.891519 23 6 0 2.332949 0.165071 1.116709 24 6 0 1.145393 -0.457395 -0.909043 25 6 0 1.843458 -1.807032 -0.650203 26 6 0 3.351377 -1.581424 -0.435617 27 6 0 3.635658 -0.491690 0.670544 28 1 0 1.784208 -0.564549 1.724477 29 1 0 1.732948 -2.412195 -1.559945 30 1 0 3.775375 -2.536831 -0.103404 31 1 0 4.121197 -0.948878 1.533748 32 1 0 1.398132 -0.123166 -1.918025 33 8 0 1.555212 0.555954 -0.022887 34 8 0 -0.289240 -0.551532 -0.946439 35 8 0 1.329639 -2.494929 0.478648 36 1 0 0.494349 -2.923144 0.197216 37 8 0 3.901418 -1.208367 -1.686309 38 1 0 4.513723 -0.472636 -1.500460 39 6 0 2.562151 1.411919 1.976370 40 8 0 1.679321 2.401099 1.831728 41 8 0 3.473762 1.460210 2.772008 42 6 0 -2.163380 0.529600 0.057261 43 6 0 -3.863059 -1.089237 -0.429990 44 6 0 -3.193453 -1.851122 0.736659 45 6 0 -1.663084 -1.896416 0.596145 46 6 0 -1.034712 -0.486749 0.275521 47 1 0 -2.675208 0.692253 1.014100 48 1 0 -3.562689 -2.886297 0.713054 49 1 0 -1.274412 -2.257123 1.551879 50 1 0 -0.402396 -0.148311 1.093988 51 1 0 -4.003305 -1.739874 -1.300450 52 8 0 -3.072063 -0.005274 -0.907856 53 8 0 -5.101017 -0.647385 0.056206 54 8 0 -3.464746 -1.240884 1.986795 55 1 0 -4.424230 -1.072623 2.031069 56 8 0 -1.295230 -2.849958 -0.400918 57 1 0 -1.070235 -2.322545 -1.192536 58 6 0 -1.637583 1.884024 -0.394452 59 8 0 -2.332604 2.406833 -1.407474 60 8 0 -0.712367 2.445467 0.157630 61 6 0 -1.909235 3.714973 -1.851612 62 1 0 -2.582624 3.970239 -2.668708 63 1 0 -1.993065 4.435379 -1.035160 64 1 0 -0.874346 3.676256 -2.198209 65 6 0 -7.511546 -0.507905 -0.066640 66 6 0 -7.006951 1.720677 0.728958 67 6 0 -6.073408 2.049189 -0.469326 68 6 0 -6.125574 0.944037 -1.534740 69 6 0 -6.179401 -0.435353 -0.872454 70 1 0 -8.274220 -0.941812 -0.719698 71 1 0 -5.043875 2.148324 -0.097770 72 1 0 -7.074769 1.065699 -2.068687 73 1 0 -6.153116 -1.228349 -1.630065 74 1 0 -6.440213 1.282677 1.553641 75 8 0 -8.005906 0.759860 0.307907 76 8 0 -7.656042 2.837367 1.202059 77 1 0 -7.820587 3.412787 0.432434 78 8 0 -6.496949 3.281955 -1.043703 79 1 0 -6.108877 3.318163 -1.933773 80 8 0 -5.118370 1.115272 -2.514562 81 1 0 -4.249013 1.011695 -2.078052 82 6 0 -7.336092 -1.439681 1.141073 83 8 0 -7.540290 -2.719187 0.773692 84 8 0 -7.018390 -1.094197 2.257894 85 1 0 1.019571 2.203930 1.129746 86 6 0 -7.354701 -3.701822 1.811383 87 1 0 -7.583655 -4.661610 1.348790 88 1 0 -6.323484 -3.684731 2.174545 89 1 0 -8.029967 -3.502809 2.646616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1389121 0.0217551 0.0204859 Leave Link 202 at Thu Mar 27 07:53:49 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 7741.3185450999 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:53:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.04D-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= 700 700 700 709 710 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:53:52 2014, MaxMem= 1048576000 cpu: 20.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:53:52 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.003974 0.004417 0.005449 Rot= 0.999999 0.001160 -0.000038 -0.000405 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86250823975 Leave Link 401 at Thu Mar 27 07:53:58 2014, MaxMem= 1048576000 cpu: 45.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94393019446 DIIS: error= 2.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94393019446 IErMin= 1 ErrMin= 2.47D-03 ErrMax= 2.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 1.55D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.340 Goal= None Shift= 0.000 GapD= 1.340 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.41D-04 MaxDP=1.27D-02 OVMax= 1.89D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.41D-04 CP: 1.00D+00 E= -2856.97173647484 Delta-E= -0.027806280385 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97173647484 IErMin= 2 ErrMin= 3.42D-04 ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 1.55D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: -0.473D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.471D-01 0.105D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.29D-05 MaxDP=4.46D-03 DE=-2.78D-02 OVMax= 3.99D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.05D-05 CP: 1.00D+00 1.06D+00 E= -2856.97162821537 Delta-E= 0.000108259475 Rises=F Damp=F DIIS: error= 5.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97173647484 IErMin= 2 ErrMin= 3.42D-04 ErrMax= 5.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-04 BMatP= 3.66D-04 IDIUse=3 WtCom= 3.07D-01 WtEn= 6.93D-01 Coeff-Com: -0.474D-01 0.645D+00 0.402D+00 Coeff-En: 0.000D+00 0.568D+00 0.432D+00 Coeff: -0.146D-01 0.592D+00 0.423D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=3.19D-03 DE= 1.08D-04 OVMax= 3.22D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 1.08D+00 4.05D-01 E= -2856.97214468698 Delta-E= -0.000516471619 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97214468698 IErMin= 4 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-05 BMatP= 3.66D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.183D-01 0.212D+00 0.236D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.183D-01 0.212D+00 0.236D+00 0.570D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=9.64D-04 DE=-5.16D-04 OVMax= 1.29D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97244155142 Delta-E= -0.000296864435 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97244155142 IErMin= 1 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 1.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=9.64D-04 DE=-2.97D-04 OVMax= 1.36D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -2856.97242062956 Delta-E= 0.000020921860 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97244155142 IErMin= 1 ErrMin= 1.01D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-05 BMatP= 1.66D-05 IDIUse=3 WtCom= 3.97D-01 WtEn= 6.03D-01 Coeff-Com: 0.642D+00 0.358D+00 Coeff-En: 0.708D+00 0.292D+00 Coeff: 0.682D+00 0.318D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.69D-06 MaxDP=8.36D-04 DE= 2.09D-05 OVMax= 1.03D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.23D-06 CP: 1.00D+00 9.04D-01 E= -2856.97245524859 Delta-E= -0.000034619035 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97245524859 IErMin= 3 ErrMin= 1.67D-05 ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 1.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-01 0.645D-01 0.882D+00 Coeff: 0.530D-01 0.645D-01 0.882D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.17D-04 DE=-3.46D-05 OVMax= 1.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 9.15D-01 9.61D-01 E= -2856.97245517158 Delta-E= 0.000000077012 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.97245524859 IErMin= 4 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-02 0.193D-01 0.566D+00 0.420D+00 Coeff: -0.537D-02 0.193D-01 0.566D+00 0.420D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.15D-07 MaxDP=7.48D-05 DE= 7.70D-08 OVMax= 7.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 9.16D-01 9.70D-01 4.39D-01 E= -2856.97245549232 Delta-E= -0.000000320737 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97245549232 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-02 0.104D-01 0.321D+00 0.249D+00 0.423D+00 Coeff: -0.399D-02 0.104D-01 0.321D+00 0.249D+00 0.423D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.77D-08 MaxDP=1.14D-05 DE=-3.21D-07 OVMax= 1.79D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.41D-08 CP: 1.00D+00 9.17D-01 9.70D-01 4.42D-01 6.83D-01 E= -2856.97245549674 Delta-E= -0.000000004426 Rises=F Damp=F DIIS: error= 7.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97245549674 IErMin= 6 ErrMin= 7.79D-07 ErrMax= 7.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 6.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.322D-02 0.104D+00 0.832D-01 0.246D+00 0.565D+00 Coeff: -0.148D-02 0.322D-02 0.104D+00 0.832D-01 0.246D+00 0.565D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=3.42D-06 DE=-4.43D-09 OVMax= 5.34D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 9.17D-01 9.70D-01 4.42D-01 7.22D-01 CP: 8.06D-01 E= -2856.97245549741 Delta-E= -0.000000000664 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97245549741 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-11 BMatP= 5.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03-0.943D-04-0.826D-03 0.100D-02 0.625D-01 0.332D+00 Coeff-Com: 0.605D+00 Coeff: -0.112D-03-0.943D-04-0.826D-03 0.100D-02 0.625D-01 0.332D+00 Coeff: 0.605D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=9.78D-07 DE=-6.64D-10 OVMax= 1.27D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.07D-09 CP: 1.00D+00 9.17D-01 9.70D-01 4.43D-01 7.39D-01 CP: 8.57D-01 7.27D-01 E= -2856.97245549728 Delta-E= 0.000000000124 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97245549741 IErMin= 8 ErrMin= 3.07D-08 ErrMax= 3.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-12 BMatP= 8.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-04-0.277D-03-0.803D-02-0.567D-02 0.111D-01 0.115D+00 Coeff-Com: 0.281D+00 0.606D+00 Coeff: 0.523D-04-0.277D-03-0.803D-02-0.567D-02 0.111D-01 0.115D+00 Coeff: 0.281D+00 0.606D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=2.35D-07 DE= 1.24D-10 OVMax= 3.38D-07 SCF Done: E(RB3LYP) = -2856.97245550 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832475077152D+03 PE=-2.217297043135D+04 EE= 8.742204353605D+03 Leave Link 502 at Thu Mar 27 07:57:18 2014, MaxMem= 1048576000 cpu: 1591.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:57:18 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:57:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:58:14 2014, MaxMem= 1048576000 cpu: 438.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.47846592D+00-8.38526530D-01-2.55220313D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261181 -0.000338445 0.000209339 2 6 -0.000807990 0.000010604 -0.000177983 3 6 0.000192189 0.000243424 0.000103084 4 6 0.000046841 0.000209600 0.000204377 5 6 -0.000365363 -0.000080893 -0.000029994 6 1 -0.000081625 -0.000067377 0.000060622 7 1 0.000022956 -0.000016035 -0.000181992 8 1 0.000055936 0.000033106 0.000102114 9 1 0.000114730 -0.000091346 -0.000018057 10 8 -0.000192292 0.000079978 -0.000202101 11 8 0.000747742 -0.000941537 0.000393236 12 8 0.000152856 0.000088332 -0.000080168 13 1 -0.000074439 -0.000162859 0.000041669 14 8 0.000127708 -0.000164860 -0.000118086 15 1 -0.000031685 -0.000000189 -0.000018496 16 6 0.000730736 0.000919869 -0.000726752 17 8 -0.000419215 -0.000121790 -0.000245370 18 8 -0.000002252 -0.000338482 0.000588062 19 6 0.000005627 -0.000147523 0.000226015 20 1 0.000040541 0.000033445 0.000040438 21 1 -0.000018847 -0.000035688 0.000001552 22 1 -0.000041207 -0.000048369 0.000035591 23 6 -0.000660968 -0.000607678 -0.001657168 24 6 -0.000050853 0.000605708 -0.000410936 25 6 0.000580240 -0.000290561 0.000732983 26 6 0.000241657 0.000173102 0.000704880 27 6 -0.000094710 0.000367400 -0.001444412 28 1 -0.000464409 -0.000434050 0.000243311 29 1 0.000155244 0.000029096 -0.000096098 30 1 0.000235707 0.000034610 0.000058506 31 1 -0.000075547 -0.000056811 0.000209267 32 1 -0.000059652 0.000157610 -0.000046959 33 8 -0.000422342 0.000044134 0.001405089 34 8 0.000330037 -0.000272798 0.000215374 35 8 0.000112670 0.000295455 0.000125669 36 1 -0.000193307 -0.000024703 0.000629222 37 8 -0.000688520 0.000761000 -0.000336175 38 1 0.000211780 -0.000348871 -0.000001228 39 6 0.000675428 0.000382648 -0.000622110 40 8 -0.000205118 -0.000268169 -0.000058063 41 8 -0.000522097 -0.000079821 0.000630206 42 6 -0.000170351 0.000307232 -0.000153418 43 6 0.000172893 -0.000061389 -0.000119655 44 6 0.000123554 0.000046541 -0.000042344 45 6 -0.000144917 0.000071748 0.000082374 46 6 0.000057442 0.000134302 -0.000236031 47 1 0.000016947 -0.000067481 0.000086421 48 1 -0.000050169 0.000037618 0.000015242 49 1 0.000210288 0.000029206 -0.000086833 50 1 -0.000166142 -0.000066619 0.000067854 51 1 -0.000031868 -0.000098421 0.000059315 52 8 0.000037617 -0.000155895 0.000070846 53 8 0.000065159 -0.000069311 0.000486874 54 8 -0.000340220 -0.000014735 0.000009858 55 1 0.000025232 -0.000238561 0.000036820 56 8 0.000035904 0.000309683 -0.000195778 57 1 0.000244510 0.000026004 -0.000096062 58 6 0.000681392 -0.000544640 -0.000844520 59 8 -0.000122489 0.000156938 0.000203691 60 8 -0.000111771 0.000438163 0.000545907 61 6 0.000004304 0.000025309 0.000009673 62 1 -0.000046341 -0.000027845 0.000013068 63 1 -0.000008972 0.000019553 0.000006075 64 1 0.000015616 -0.000037319 0.000028710 65 6 -0.000264908 0.000216638 0.000249131 66 6 -0.000177850 0.000103689 -0.000422323 67 6 -0.000233162 -0.000090085 0.000308519 68 6 0.000423516 0.000009516 -0.000292092 69 6 -0.000463555 0.000083777 -0.000109681 70 1 -0.000128503 -0.000027564 -0.000165524 71 1 0.000007982 0.000079119 -0.000055887 72 1 -0.000085181 -0.000023533 -0.000071763 73 1 0.000020891 -0.000000293 0.000107878 74 1 -0.000092671 -0.000035303 0.000145879 75 8 0.000186743 -0.000254281 -0.000090856 76 8 0.000263388 0.000086104 0.000290536 77 1 -0.000081505 -0.000201172 -0.000077024 78 8 0.000062458 -0.000030712 -0.000042260 79 1 -0.000031187 0.000095752 -0.000000383 80 8 -0.000055868 -0.000158115 0.000042544 81 1 0.000002893 0.000264998 0.000036004 82 6 0.001570533 0.000418159 0.000368429 83 8 -0.000365359 -0.000223225 -0.000211512 84 8 -0.000661696 -0.000074194 -0.000197653 85 1 0.000062719 -0.000084069 -0.000210005 86 6 -0.000020539 0.000122811 -0.000063124 87 1 -0.000020928 -0.000020890 -0.000019841 88 1 0.000028444 0.000033867 0.000016148 89 1 -0.000013644 -0.000041344 0.000028316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657168 RMS 0.000328125 Leave Link 716 at Thu Mar 27 07:58:14 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001390823 RMS 0.000256921 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 = .25692D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 35 36 37 DE= -4.97D-04 DEPred=-5.69D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 4.7621D-01 1.0379D+00 Trust test= 8.73D-01 RLast= 3.46D-01 DXMaxT set to 4.76D-01 ITU= 1 -1 1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 -1 ITU= 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00050 0.00143 0.00243 0.00327 0.00360 Eigenvalues --- 0.00465 0.00573 0.00665 0.00712 0.00761 Eigenvalues --- 0.00932 0.00987 0.01061 0.01102 0.01251 Eigenvalues --- 0.01272 0.01296 0.01323 0.01343 0.01385 Eigenvalues --- 0.01392 0.01449 0.01481 0.01490 0.01507 Eigenvalues --- 0.01558 0.01604 0.01688 0.01703 0.01737 Eigenvalues --- 0.01846 0.01868 0.02088 0.02155 0.02217 Eigenvalues --- 0.02359 0.02509 0.02592 0.02837 0.02924 Eigenvalues --- 0.03025 0.03199 0.03314 0.03652 0.03735 Eigenvalues --- 0.03798 0.04088 0.04263 0.04286 0.04370 Eigenvalues --- 0.04459 0.04556 0.04602 0.04671 0.04707 Eigenvalues --- 0.04800 0.04863 0.04916 0.05001 0.05069 Eigenvalues --- 0.05158 0.05199 0.05280 0.05324 0.05383 Eigenvalues --- 0.05466 0.05618 0.05669 0.05730 0.05903 Eigenvalues --- 0.05949 0.06118 0.06138 0.06221 0.06443 Eigenvalues --- 0.06482 0.06587 0.06683 0.06764 0.06816 Eigenvalues --- 0.06859 0.06880 0.07113 0.07184 0.07269 Eigenvalues --- 0.07445 0.07557 0.07641 0.07685 0.07920 Eigenvalues --- 0.08045 0.08761 0.08922 0.09368 0.09421 Eigenvalues --- 0.09466 0.09730 0.10115 0.10242 0.10271 Eigenvalues --- 0.10284 0.10676 0.10721 0.10724 0.11399 Eigenvalues --- 0.11442 0.12137 0.12734 0.13291 0.13456 Eigenvalues --- 0.14589 0.14988 0.15682 0.15740 0.15831 Eigenvalues --- 0.15936 0.15966 0.15990 0.15999 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16009 0.16022 Eigenvalues --- 0.16040 0.16061 0.16084 0.16133 0.16202 Eigenvalues --- 0.16343 0.16447 0.16628 0.16933 0.17413 Eigenvalues --- 0.17493 0.17800 0.17964 0.18490 0.18696 Eigenvalues --- 0.19396 0.19427 0.19722 0.19989 0.20157 Eigenvalues --- 0.20331 0.20725 0.21116 0.21565 0.21927 Eigenvalues --- 0.22450 0.23305 0.23757 0.24033 0.24641 Eigenvalues --- 0.24942 0.24986 0.25014 0.25094 0.25195 Eigenvalues --- 0.25535 0.25746 0.25894 0.26092 0.26258 Eigenvalues --- 0.26465 0.26821 0.27067 0.27160 0.27458 Eigenvalues --- 0.27560 0.27606 0.27701 0.27994 0.28086 Eigenvalues --- 0.28176 0.28346 0.28976 0.30207 0.30300 Eigenvalues --- 0.30364 0.30422 0.30493 0.30602 0.30641 Eigenvalues --- 0.30667 0.30732 0.30809 0.30872 0.30884 Eigenvalues --- 0.30936 0.31016 0.31070 0.31098 0.31116 Eigenvalues --- 0.31168 0.31291 0.31464 0.31517 0.31660 Eigenvalues --- 0.31687 0.31760 0.31793 0.31907 0.31926 Eigenvalues --- 0.31934 0.31958 0.32103 0.32763 0.33006 Eigenvalues --- 0.33433 0.34020 0.36793 0.37327 0.38149 Eigenvalues --- 0.38723 0.38919 0.40143 0.40568 0.40807 Eigenvalues --- 0.40919 0.41035 0.41085 0.41412 0.41706 Eigenvalues --- 0.41885 0.42603 0.43005 0.43067 0.43117 Eigenvalues --- 0.43231 0.43442 0.43488 0.44074 0.44407 Eigenvalues --- 0.44870 0.45677 0.47258 0.50442 0.51552 Eigenvalues --- 0.52510 0.52560 0.53039 0.53113 0.53438 Eigenvalues --- 0.53505 0.53760 0.54011 0.54107 0.54149 Eigenvalues --- 0.54242 0.54341 0.54660 0.63965 0.66077 Eigenvalues --- 0.76928 0.81450 0.88449 0.89791 0.90300 Eigenvalues --- 0.94141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 RFO step: Lambda=-9.05746688D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 3.49D-04 SmlDif= 1.00D-05 RMS Error= 0.1003383049D-02 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.68852 0.23251 -0.26403 0.34300 Iteration 1 RMS(Cart)= 0.02952588 RMS(Int)= 0.00044169 Iteration 2 RMS(Cart)= 0.00064330 RMS(Int)= 0.00026255 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00026255 ITry= 1 IFail=0 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 4.76D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53593 -0.00011 0.00005 -0.00009 -0.00003 2.53590 R2 2.58606 0.00042 0.00030 0.00051 0.00083 2.58689 R3 2.84705 -0.00008 0.00053 0.00017 0.00070 2.84774 R4 2.88304 0.00021 -0.00003 0.00018 0.00016 2.88320 R5 2.07455 -0.00002 -0.00031 0.00154 0.00123 2.07577 R6 2.71678 0.00016 -0.00051 -0.00128 -0.00178 2.71500 R7 2.64320 -0.00035 0.00153 -0.00339 -0.00186 2.64133 R8 2.91094 -0.00004 -0.00002 0.00018 0.00013 2.91107 R9 2.07275 0.00001 0.00013 0.00037 0.00050 2.07326 R10 2.68701 0.00005 -0.00036 -0.00076 -0.00112 2.68588 R11 2.83486 -0.00008 -0.00018 -0.00065 -0.00084 2.83402 R12 2.06961 0.00011 -0.00010 0.00083 0.00074 2.07034 R13 2.70232 -0.00019 -0.00003 0.00025 0.00022 2.70254 R14 2.04852 0.00006 -0.00007 0.00035 0.00028 2.04880 R15 2.72094 -0.00044 0.00181 -0.00307 -0.00126 2.71968 R16 1.83318 0.00004 0.00010 0.00007 0.00017 1.83335 R17 1.83334 -0.00002 0.00010 -0.00015 -0.00005 1.83329 R18 2.54675 0.00027 -0.00025 -0.00022 -0.00047 2.54628 R19 2.28435 0.00045 -0.00009 0.00057 0.00049 2.28484 R20 2.72469 -0.00030 -0.00009 -0.00018 -0.00027 2.72442 R21 2.06666 0.00003 -0.00002 0.00018 0.00015 2.06682 R22 2.06302 0.00001 -0.00010 0.00047 0.00037 2.06340 R23 2.06289 0.00005 -0.00027 0.00050 0.00022 2.06311 R24 2.88296 0.00059 -0.00023 0.00294 0.00263 2.88560 R25 2.07254 0.00065 0.00036 0.00150 0.00187 2.07441 R26 2.70986 -0.00134 -0.00107 -0.00348 -0.00484 2.70502 R27 2.89454 -0.00018 0.00095 0.00036 0.00132 2.89586 R28 2.91276 0.00041 -0.00145 0.00448 0.00306 2.91582 R29 2.06459 0.00008 0.00079 -0.00068 0.00011 2.06470 R30 2.65915 -0.00100 0.00024 -0.00350 -0.00360 2.65555 R31 2.71781 -0.00071 -0.00193 -0.00198 -0.00391 2.71390 R32 2.90967 -0.00061 0.00161 -0.00224 -0.00033 2.90934 R33 2.07532 0.00005 -0.00031 0.00084 0.00053 2.07584 R34 2.68016 0.00050 0.00096 -0.00122 -0.00026 2.67990 R35 2.98309 -0.00139 -0.00270 -0.00560 -0.00798 2.97511 R36 2.07263 0.00008 -0.00038 0.00039 0.00000 2.07263 R37 2.67645 0.00022 -0.00097 0.00205 0.00108 2.67753 R38 2.06135 0.00016 -0.00031 0.00177 0.00145 2.06281 R39 2.70773 -0.00036 0.00045 -0.00169 -0.00124 2.70649 R40 1.85182 -0.00001 -0.00005 -0.00096 -0.00101 1.85080 R41 1.84261 -0.00013 -0.00004 -0.00029 -0.00033 1.84228 R42 2.52035 -0.00013 -0.00008 0.00097 0.00089 2.52124 R43 2.28837 0.00002 -0.00025 -0.00033 -0.00058 2.28779 R44 1.85821 0.00013 0.00001 -0.00001 0.00000 1.85821 R45 2.89966 -0.00010 -0.00042 0.00080 0.00037 2.90004 R46 2.07351 0.00006 -0.00012 0.00052 0.00040 2.07391 R47 2.70122 -0.00005 -0.00007 -0.00106 -0.00114 2.70008 R48 2.87522 0.00017 0.00078 0.00161 0.00239 2.87761 R49 2.92139 -0.00011 -0.00026 0.00039 0.00013 2.92152 R50 2.07069 0.00001 0.00001 0.00009 0.00010 2.07079 R51 2.69179 0.00010 -0.00027 -0.00079 -0.00108 2.69071 R52 2.64842 0.00024 0.00041 0.00073 0.00114 2.64956 R53 2.90541 0.00009 -0.00002 0.00011 0.00010 2.90551 R54 2.07739 -0.00002 -0.00011 0.00012 0.00000 2.07740 R55 2.67837 0.00000 0.00042 -0.00058 -0.00016 2.67821 R56 2.97883 -0.00046 -0.00175 0.00032 -0.00141 2.97741 R57 2.06543 -0.00001 -0.00014 0.00039 0.00025 2.06568 R58 2.69820 0.00005 0.00016 0.00042 0.00058 2.69879 R59 2.05646 -0.00007 -0.00030 0.00052 0.00022 2.05668 R60 2.71903 0.00026 0.00020 0.00064 0.00084 2.71987 R61 1.84273 -0.00006 0.00002 -0.00057 -0.00054 1.84219 R62 1.84715 0.00014 -0.00007 -0.00032 -0.00039 1.84676 R63 2.52305 -0.00005 0.00035 0.00066 0.00100 2.52405 R64 2.29587 0.00036 -0.00027 0.00013 -0.00014 2.29573 R65 2.73046 -0.00005 -0.00025 -0.00047 -0.00072 2.72974 R66 2.05821 0.00002 -0.00010 0.00043 0.00033 2.05853 R67 2.06370 0.00001 -0.00006 0.00045 0.00039 2.06409 R68 2.06372 0.00001 -0.00004 0.00035 0.00031 2.06402 R69 2.94531 -0.00022 0.00036 -0.00066 -0.00030 2.94501 R70 2.06701 0.00020 -0.00012 0.00129 0.00118 2.06819 R71 2.66706 -0.00036 -0.00081 -0.00101 -0.00182 2.66524 R72 2.90155 -0.00011 0.00034 -0.00108 -0.00074 2.90082 R73 2.93687 -0.00006 -0.00024 -0.00111 -0.00135 2.93552 R74 2.06416 0.00008 -0.00004 0.00070 0.00067 2.06483 R75 2.73741 -0.00012 -0.00060 -0.00116 -0.00176 2.73565 R76 2.59942 -0.00011 0.00009 0.00021 0.00030 2.59971 R77 2.90255 0.00015 0.00029 0.00040 0.00069 2.90324 R78 2.07683 0.00000 -0.00018 0.00068 0.00050 2.07733 R79 2.69179 0.00006 0.00001 0.00002 0.00003 2.69182 R80 2.89334 0.00022 0.00004 0.00007 0.00012 2.89346 R81 2.07084 0.00011 -0.00006 0.00068 0.00062 2.07147 R82 2.67504 -0.00008 0.00047 0.00020 0.00068 2.67571 R83 2.07312 -0.00007 -0.00012 -0.00008 -0.00020 2.07292 R84 1.84237 -0.00004 0.00005 -0.00035 -0.00030 1.84207 R85 1.83618 -0.00001 0.00000 0.00009 0.00009 1.83628 R86 1.84870 -0.00001 0.00005 -0.00008 -0.00003 1.84867 R87 2.54503 0.00023 0.00011 -0.00001 0.00010 2.54513 R88 2.28929 -0.00037 -0.00019 -0.00042 -0.00061 2.28868 R89 2.72332 -0.00008 0.00005 -0.00004 0.00001 2.72333 R90 2.05937 0.00003 -0.00012 0.00044 0.00032 2.05970 R91 2.06628 0.00004 -0.00007 0.00037 0.00030 2.06658 R92 2.06422 0.00003 -0.00009 0.00033 0.00024 2.06446 A1 2.17409 -0.00012 -0.00083 0.00002 -0.00081 2.17328 A2 2.12573 -0.00012 -0.00133 0.00017 -0.00116 2.12457 A3 1.98337 0.00024 0.00216 -0.00019 0.00197 1.98533 A4 1.93333 0.00007 -0.00074 -0.00050 -0.00124 1.93208 A5 1.94495 -0.00008 0.00024 0.00280 0.00305 1.94799 A6 1.89839 -0.00022 0.00051 -0.00516 -0.00466 1.89373 A7 1.89617 -0.00008 -0.00005 -0.00305 -0.00311 1.89306 A8 1.92984 0.00010 -0.00064 0.00281 0.00216 1.93200 A9 1.86004 0.00022 0.00073 0.00333 0.00407 1.86411 A10 1.91135 0.00014 -0.00021 0.00493 0.00467 1.91602 A11 1.89219 -0.00009 0.00005 -0.00367 -0.00361 1.88858 A12 1.92840 -0.00010 0.00101 -0.00303 -0.00200 1.92641 A13 1.89047 0.00004 -0.00059 0.00123 0.00067 1.89114 A14 1.88608 -0.00006 -0.00037 -0.00163 -0.00199 1.88409 A15 1.95475 0.00008 0.00006 0.00243 0.00248 1.95722 A16 1.93126 -0.00004 0.00107 0.00096 0.00196 1.93323 A17 1.86059 0.00000 -0.00068 -0.00256 -0.00321 1.85738 A18 1.93521 0.00011 0.00056 0.00272 0.00330 1.93851 A19 1.92130 0.00002 0.00011 -0.00100 -0.00087 1.92043 A20 1.96526 -0.00013 -0.00050 -0.00183 -0.00231 1.96295 A21 1.84543 0.00005 -0.00067 0.00163 0.00096 1.84639 A22 2.12567 0.00020 0.00094 0.00198 0.00289 2.12856 A23 2.06963 -0.00005 -0.00025 -0.00024 -0.00047 2.06916 A24 2.08778 -0.00015 -0.00069 -0.00175 -0.00241 2.08537 A25 2.02475 -0.00001 -0.00177 0.00023 -0.00152 2.02324 A26 2.02698 0.00084 -0.00080 0.01187 0.01107 2.03805 A27 1.86810 -0.00011 0.00041 -0.00069 -0.00027 1.86782 A28 1.88281 -0.00003 -0.00019 -0.00076 -0.00095 1.88186 A29 2.06421 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-0.00177 0.00281 0.00105 -2.74116 D138 -0.59528 0.00020 -0.00115 -0.00206 -0.00323 -0.59851 D139 -2.65991 0.00019 -0.00147 -0.00166 -0.00314 -2.66305 D140 1.49001 0.00036 -0.00204 0.00048 -0.00157 1.48844 D141 -2.73068 -0.00002 -0.00227 0.00075 -0.00153 -2.73221 D142 1.48788 -0.00003 -0.00259 0.00116 -0.00144 1.48644 D143 -0.64539 0.00015 -0.00316 0.00329 0.00013 -0.64526 D144 -0.44086 -0.00002 0.00377 0.00087 0.00464 -0.43622 D145 -2.55640 0.00009 0.00395 -0.00018 0.00376 -2.55265 D146 1.63973 -0.00002 0.00466 0.00021 0.00486 1.64459 D147 -2.67404 0.00001 0.00200 0.00410 0.00611 -2.66793 D148 -0.56849 -0.00011 0.00077 0.00393 0.00469 -0.56379 D149 1.45959 -0.00009 0.00062 0.00389 0.00449 1.46408 D150 0.84234 -0.00021 -0.00289 0.00517 0.00230 0.84463 D151 2.93667 -0.00003 -0.00305 0.00688 0.00385 2.94052 D152 -1.32224 0.00018 -0.00135 0.00694 0.00559 -1.31664 D153 2.90558 -0.00020 -0.00300 0.00374 0.00074 2.90632 D154 -1.28328 -0.00002 -0.00316 0.00544 0.00229 -1.28098 D155 0.74100 0.00020 -0.00146 0.00550 0.00404 0.74504 D156 -1.29595 -0.00025 -0.00236 0.00428 0.00192 -1.29403 D157 0.79839 -0.00008 -0.00252 0.00599 0.00347 0.80186 D158 2.82266 0.00014 -0.00082 0.00604 0.00521 2.82788 D159 0.84266 0.00016 -0.00063 0.01195 0.01129 0.85394 D160 2.98511 0.00005 -0.00080 0.01175 0.01097 2.99609 D161 -1.25515 0.00018 -0.00050 0.01387 0.01337 -1.24178 D162 -2.13705 -0.00017 0.00286 -0.00779 -0.00493 -2.14199 D163 -0.09534 0.00003 0.00344 -0.00835 -0.00492 -0.10025 D164 2.00452 0.00002 0.00483 -0.01211 -0.00727 1.99725 D165 2.08070 -0.00028 0.00286 -0.01194 -0.00909 2.07161 D166 -2.16077 -0.00008 0.00343 -0.01249 -0.00907 -2.16984 D167 -0.06091 -0.00009 0.00483 -0.01625 -0.01143 -0.07234 D168 0.02015 -0.00006 0.00278 -0.01116 -0.00839 0.01176 D169 2.06187 0.00014 0.00335 -0.01172 -0.00837 2.05350 D170 -2.12146 0.00013 0.00474 -0.01548 -0.01073 -2.13218 D171 1.79012 0.00011 -0.00370 0.01757 0.01391 1.80403 D172 -0.39718 0.00002 -0.00300 0.02061 0.01758 -0.37960 D173 -2.47860 0.00024 -0.00247 0.02084 0.01837 -2.46023 D174 2.75951 -0.00028 -0.00418 0.00894 0.00475 2.76426 D175 -1.46662 -0.00026 -0.00365 0.00752 0.00387 -1.46274 D176 0.67966 -0.00016 -0.00292 0.00682 0.00389 0.68355 D177 3.10602 -0.00026 -0.00947 0.00652 -0.00294 3.10308 D178 0.01545 0.00022 0.00908 -0.00995 -0.00087 0.01458 D179 -3.14130 0.00000 -0.00058 -0.00039 -0.00097 3.14091 D180 -1.05189 -0.00001 -0.00073 -0.00061 -0.00135 -1.05324 D181 1.05690 0.00000 -0.00064 -0.00054 -0.00118 1.05572 D182 -2.55763 0.00018 0.00325 -0.00588 -0.00263 -2.56026 D183 1.60737 -0.00004 0.00276 -0.00281 -0.00005 1.60732 D184 -0.49321 -0.00006 0.00236 -0.00453 -0.00217 -0.49539 D185 1.69107 0.00016 0.00282 -0.00743 -0.00460 1.68647 D186 -0.42711 -0.00006 0.00234 -0.00436 -0.00202 -0.42914 D187 -2.52770 -0.00007 0.00193 -0.00607 -0.00414 -2.53184 D188 -0.50965 0.00019 0.00203 -0.00562 -0.00359 -0.51324 D189 -2.62784 -0.00003 0.00154 -0.00255 -0.00102 -2.62885 D190 1.55476 -0.00004 0.00113 -0.00427 -0.00314 1.55163 D191 -0.68802 0.00002 -0.00132 0.00318 0.00186 -0.68616 D192 -2.74405 0.00002 -0.00132 0.00133 0.00001 -2.74404 D193 1.49020 -0.00010 -0.00139 -0.00153 -0.00292 1.48728 D194 -1.47623 -0.00009 0.00566 0.03934 0.04500 -1.43123 D195 1.62689 0.00036 0.00590 0.05897 0.06487 1.69176 D196 0.56990 -0.00020 0.00446 0.03929 0.04374 0.61364 D197 -2.61017 0.00025 0.00469 0.05892 0.06361 -2.54656 D198 2.59495 -0.00018 0.00499 0.04158 0.04657 2.64152 D199 -0.58512 0.00027 0.00523 0.06121 0.06644 -0.51868 D200 1.71371 -0.00002 -0.00017 -0.00559 -0.00576 1.70796 D201 -0.38885 -0.00001 -0.00024 -0.00451 -0.00475 -0.39360 D202 -2.46872 0.00003 0.00032 -0.00417 -0.00385 -2.47257 D203 -0.36436 -0.00002 -0.00058 -0.00614 -0.00672 -0.37109 D204 -2.46693 -0.00001 -0.00065 -0.00506 -0.00571 -2.47264 D205 1.73638 0.00003 -0.00009 -0.00472 -0.00481 1.73157 D206 -2.45937 -0.00010 -0.00063 -0.00920 -0.00983 -2.46921 D207 1.72125 -0.00009 -0.00071 -0.00812 -0.00882 1.71242 D208 -0.35863 -0.00004 -0.00014 -0.00778 -0.00792 -0.36655 D209 1.12436 0.00001 0.00021 0.00258 0.00279 1.12715 D210 -0.98240 -0.00006 0.00020 0.00210 0.00230 -0.98010 D211 -3.02241 0.00007 0.00005 0.00420 0.00425 -3.01816 D212 0.58353 0.00011 0.00260 0.02199 0.02459 0.60812 D213 2.72067 0.00014 0.00211 0.02016 0.02227 2.74294 D214 -1.52209 0.00006 0.00262 0.02006 0.02268 -1.49941 D215 -0.69337 0.00010 0.00177 0.00495 0.00671 -0.68666 D216 1.31563 -0.00004 0.00195 0.00387 0.00582 1.32144 D217 -2.96605 -0.00007 0.00124 0.00533 0.00657 -2.95948 D218 1.40287 0.00013 0.00150 0.00413 0.00562 1.40850 D219 -2.87132 -0.00001 0.00168 0.00305 0.00473 -2.86659 D220 -0.86981 -0.00004 0.00098 0.00451 0.00549 -0.86432 D221 -2.78306 0.00010 0.00156 0.00448 0.00603 -2.77702 D222 -0.77406 -0.00004 0.00174 0.00340 0.00514 -0.76892 D223 1.22745 -0.00007 0.00103 0.00486 0.00589 1.23334 D224 -2.82459 -0.00003 -0.00173 0.00219 0.00046 -2.82412 D225 -0.70441 0.00002 -0.00111 0.00289 0.00178 -0.70263 D226 1.38923 -0.00002 -0.00092 0.00276 0.00183 1.39106 D227 -0.95148 -0.00012 -0.00310 0.00241 -0.00070 -0.95218 D228 1.10829 -0.00010 -0.00302 0.00028 -0.00274 1.10555 D229 -3.07960 -0.00011 -0.00344 0.00298 -0.00047 -3.08007 D230 -2.96518 -0.00006 -0.00374 0.00245 -0.00129 -2.96647 D231 -0.90541 -0.00004 -0.00366 0.00032 -0.00333 -0.90874 D232 1.18988 -0.00005 -0.00408 0.00302 -0.00106 1.18882 D233 1.28325 -0.00010 -0.00300 0.00225 -0.00076 1.28249 D234 -2.94016 -0.00008 -0.00292 0.00012 -0.00281 -2.94297 D235 -0.84487 -0.00009 -0.00335 0.00281 -0.00053 -0.84540 D236 1.12855 -0.00017 -0.00400 0.00416 0.00015 1.12870 D237 -1.09577 -0.00015 -0.00482 0.00525 0.00043 -1.09534 D238 -3.13911 -0.00015 -0.00417 0.00579 0.00162 -3.13749 D239 3.10238 0.00023 -0.00116 0.00731 0.00615 3.10853 D240 -0.00139 -0.00021 -0.00139 -0.01197 -0.01337 -0.01475 D241 3.11654 0.00002 0.00184 0.00432 0.00617 3.12271 D242 -1.07820 0.00003 0.00191 0.00433 0.00624 -1.07196 D243 1.02703 0.00002 0.00187 0.00434 0.00622 1.03325 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.213635 0.001800 NO RMS Displacement 0.029403 0.001200 NO Predicted change in Energy=-2.292429D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:58:14 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 7.871574 -0.506325 0.249513 2 6 0 5.795346 0.579491 0.659339 3 6 0 6.435825 1.880608 0.185306 4 6 0 7.899316 1.945112 0.661839 5 6 0 8.567626 0.611306 0.508788 6 1 0 5.888133 2.716892 0.637342 7 1 0 8.397895 2.689285 0.031034 8 1 0 9.646134 0.541842 0.595058 9 1 0 5.774170 0.534392 1.756661 10 8 0 6.506387 -0.569187 0.170352 11 8 0 4.501008 0.506148 0.136878 12 8 0 6.434272 1.944339 -1.234572 13 1 0 5.509239 2.031014 -1.513903 14 8 0 7.983258 2.448418 1.997834 15 1 0 7.952799 1.690796 2.603014 16 6 0 8.554369 -1.830227 0.021467 17 8 0 8.120690 -2.609321 -0.988740 18 8 0 9.470215 -2.194360 0.721834 19 6 0 7.325578 -2.087489 -2.072248 20 1 0 7.540012 -1.030512 -2.253975 21 1 0 7.612410 -2.673487 -2.947796 22 1 0 6.260571 -2.215316 -1.868914 23 6 0 2.341242 0.154625 1.145889 24 6 0 1.140437 -0.447435 -0.878806 25 6 0 1.831851 -1.803311 -0.625138 26 6 0 3.342647 -1.584884 -0.425106 27 6 0 3.637571 -0.507030 0.683887 28 1 0 1.802139 -0.574167 1.764953 29 1 0 1.706367 -2.411437 -1.531292 30 1 0 3.775398 -2.541449 -0.107844 31 1 0 4.119929 -0.975190 1.543960 32 1 0 1.401225 -0.099654 -1.881198 33 8 0 1.538733 0.549285 0.028198 34 8 0 -0.292329 -0.535811 -0.921860 35 8 0 1.325109 -2.476788 0.515372 36 1 0 0.480479 -2.896696 0.251728 37 8 0 3.880140 -1.200239 -1.678388 38 1 0 4.500516 -0.472082 -1.490418 39 6 0 2.581606 1.402514 2.002227 40 8 0 1.710619 2.400677 1.843820 41 8 0 3.470751 1.430818 2.823377 42 6 0 -2.174062 0.542635 0.069287 43 6 0 -3.866511 -1.080698 -0.427651 44 6 0 -3.201411 -1.844587 0.740357 45 6 0 -1.670382 -1.886311 0.605436 46 6 0 -1.046241 -0.473487 0.294268 47 1 0 -2.689425 0.709456 1.023750 48 1 0 -3.569751 -2.879942 0.711198 49 1 0 -1.280324 -2.252192 1.558784 50 1 0 -0.423618 -0.132945 1.119420 51 1 0 -4.000531 -1.730192 -1.300009 52 8 0 -3.079467 0.008487 -0.898416 53 8 0 -5.108939 -0.643182 0.052767 54 8 0 -3.481528 -1.238966 1.990696 55 1 0 -4.442980 -1.083553 2.032853 56 8 0 -1.298632 -2.831641 -0.398419 57 1 0 -1.059252 -2.297178 -1.180780 58 6 0 -1.643482 1.896202 -0.383661 59 8 0 -2.337451 2.419112 -1.398051 60 8 0 -0.718472 2.457090 0.169167 61 6 0 -1.913067 3.726880 -1.841079 62 1 0 -2.584442 3.982411 -2.659980 63 1 0 -1.999222 4.447556 -1.024832 64 1 0 -0.877141 3.688803 -2.185149 65 6 0 -7.518349 -0.508863 -0.081449 66 6 0 -7.015558 1.719359 0.708253 67 6 0 -6.082744 2.047467 -0.489780 68 6 0 -6.126954 0.937512 -1.551077 69 6 0 -6.183513 -0.438903 -0.882714 70 1 0 -8.279429 -0.946053 -0.735221 71 1 0 -5.054109 2.152705 -0.116633 72 1 0 -7.073261 1.054293 -2.091875 73 1 0 -6.152097 -1.235921 -1.635745 74 1 0 -6.448138 1.282627 1.533609 75 8 0 -8.013886 0.758715 0.288522 76 8 0 -7.661824 2.837027 1.183365 77 1 0 -7.845369 3.402518 0.410883 78 8 0 -6.511296 3.276691 -1.068058 79 1 0 -6.123520 3.312382 -1.958333 80 8 0 -5.113577 1.105848 -2.525541 81 1 0 -4.246877 1.005006 -2.083183 82 6 0 -7.339722 -1.437729 1.127544 83 8 0 -7.485265 -2.721922 0.748592 84 8 0 -7.084654 -1.084300 2.257515 85 1 0 1.051666 2.200484 1.141947 86 6 0 -7.298155 -3.702178 1.788268 87 1 0 -7.470604 -4.667870 1.313209 88 1 0 -6.282381 -3.644956 2.189347 89 1 0 -8.011251 -3.535979 2.599043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1390140 0.0217158 0.0204551 Leave Link 202 at Thu Mar 27 07:58:14 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 7738.9700307739 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:58:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 700 700 700 709 710 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:58:17 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:58:17 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.000229 0.003082 -0.000472 Rot= 1.000000 -0.000387 -0.000045 -0.000067 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= -2856.86257594117 Leave Link 401 at Thu Mar 27 07:58:22 2014, MaxMem= 1048576000 cpu: 44.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96400101841 DIIS: error= 1.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96400101841 IErMin= 1 ErrMin= 1.81D-03 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-03 BMatP= 4.29D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.344 Goal= None Shift= 0.000 GapD= 1.344 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.39D-04 MaxDP=1.37D-02 OVMax= 1.61D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.39D-04 CP: 1.00D+00 E= -2856.97197800116 Delta-E= -0.007976982744 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97197800116 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 4.29D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 Coeff-Com: -0.535D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.534D-01 0.105D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=3.02D-03 DE=-7.98D-03 OVMax= 4.30D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.64D-05 CP: 1.00D+00 1.06D+00 E= -2856.97194802289 Delta-E= 0.000029978264 Rises=F Damp=F DIIS: error= 5.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97197800116 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 1.07D-04 IDIUse=3 WtCom= 3.01D-01 WtEn= 6.99D-01 Coeff-Com: -0.499D-01 0.657D+00 0.393D+00 Coeff-En: 0.000D+00 0.564D+00 0.436D+00 Coeff: -0.150D-01 0.592D+00 0.423D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=3.31D-03 DE= 3.00D-05 OVMax= 4.74D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.87D-06 CP: 1.00D+00 1.08D+00 3.62D-01 E= -2856.97209362099 Delta-E= -0.000145598095 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97209362099 IErMin= 4 ErrMin= 1.98D-04 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: -0.175D-01 0.187D+00 0.278D+00 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.137D+00 0.863D+00 Coeff: -0.175D-01 0.186D+00 0.278D+00 0.553D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=1.09D-03 DE=-1.46D-04 OVMax= 1.64D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.30D-06 CP: 1.00D+00 1.08D+00 4.82D-01 6.38D-01 E= -2856.97211386829 Delta-E= -0.000020247302 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97211386829 IErMin= 5 ErrMin= 4.36D-05 ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 2.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.544D-01 0.137D+00 0.348D+00 0.466D+00 Coeff: -0.611D-02 0.544D-01 0.137D+00 0.348D+00 0.466D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.96D-04 DE=-2.02D-05 OVMax= 3.15D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97243256455 Delta-E= -0.000318696260 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97243256455 IErMin= 1 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 7.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.96D-04 DE=-3.19D-04 OVMax= 2.41D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.97243930778 Delta-E= -0.000006743228 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97243930778 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-01 0.964D+00 Coeff: 0.357D-01 0.964D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.22D-04 DE=-6.74D-06 OVMax= 2.93D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.01D+00 E= -2856.97243889848 Delta-E= 0.000000409296 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97243930778 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-07 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-02 0.648D+00 0.360D+00 Coeff: -0.774D-02 0.648D+00 0.360D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.21D-07 MaxDP=9.84D-05 DE= 4.09D-07 OVMax= 2.05D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 1.01D+00 3.90D-01 E= -2856.97243949586 Delta-E= -0.000000597372 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97243949586 IErMin= 4 ErrMin= 3.05D-06 ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-02 0.357D+00 0.213D+00 0.435D+00 Coeff: -0.539D-02 0.357D+00 0.213D+00 0.435D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.85D-05 DE=-5.97D-07 OVMax= 2.58D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.01D+00 3.98D-01 6.91D-01 E= -2856.97243950535 Delta-E= -0.000000009490 Rises=F Damp=F DIIS: error= 7.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97243950535 IErMin= 5 ErrMin= 7.99D-07 ErrMax= 7.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-10 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.109D+00 0.677D-01 0.241D+00 0.584D+00 Coeff: -0.191D-02 0.109D+00 0.677D-01 0.241D+00 0.584D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=4.42D-06 DE=-9.49D-09 OVMax= 5.91D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.01D+00 3.97D-01 7.11D-01 8.19D-01 E= -2856.97243950621 Delta-E= -0.000000000866 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97243950621 IErMin= 6 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 9.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-03 0.138D-01 0.945D-02 0.729D-01 0.307D+00 0.597D+00 Coeff: -0.356D-03 0.138D-01 0.945D-02 0.729D-01 0.307D+00 0.597D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.82D-06 DE=-8.66D-10 OVMax= 4.12D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.01D+00 3.97D-01 7.27D-01 8.53D-01 CP: 6.93D-01 E= -2856.97243950620 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97243950621 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-06-0.439D-02-0.215D-02 0.165D-01 0.120D+00 0.373D+00 Coeff-Com: 0.497D+00 Coeff: 0.590D-06-0.439D-02-0.215D-02 0.165D-01 0.120D+00 0.373D+00 Coeff: 0.497D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.20D-09 MaxDP=9.68D-07 DE= 1.27D-11 OVMax= 2.04D-06 SCF Done: E(RB3LYP) = -2856.97243951 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0086 KE= 2.832485038565D+03 PE=-2.216817656234D+04 EE= 8.739749053492D+03 Leave Link 502 at Thu Mar 27 08:01:26 2014, MaxMem= 1048576000 cpu: 1463.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:01:27 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:01:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 08:02:22 2014, MaxMem= 1048576000 cpu: 439.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.40391283D+00-9.03100044D-01-2.54123487D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393884 -0.000370187 0.000157933 2 6 -0.000227985 0.000121759 0.001584877 3 6 0.000350598 0.000115443 0.000216837 4 6 -0.000035192 0.000322020 0.000325066 5 6 -0.000097000 -0.000155223 -0.000249122 6 1 0.000083385 0.000127956 -0.000241891 7 1 0.000023673 -0.000028653 0.000123029 8 1 -0.000019291 -0.000018432 -0.000009358 9 1 -0.000131339 0.000010567 -0.000181914 10 8 -0.000561187 -0.000116310 -0.000598275 11 8 0.000085917 -0.000126526 0.000596552 12 8 0.000066206 0.000165328 -0.000316294 13 1 -0.000044353 -0.000021786 0.000041629 14 8 0.000012507 -0.000243410 -0.000420239 15 1 -0.000139521 -0.000013536 0.000098423 16 6 0.000206722 0.000673558 0.000131798 17 8 -0.000409989 -0.000175096 -0.000587140 18 8 0.000021167 -0.000062460 0.000163069 19 6 0.000101598 -0.000144117 0.000140614 20 1 -0.000016927 -0.000002806 0.000051102 21 1 -0.000016826 0.000015855 0.000146126 22 1 0.000083653 0.000094757 -0.000034996 23 6 -0.000318244 -0.000053397 -0.000216833 24 6 0.000029149 -0.000633274 0.000684230 25 6 0.000327865 0.000507735 0.000359695 26 6 0.000415649 -0.000598629 -0.000729388 27 6 -0.000144359 0.000903559 -0.000121442 28 1 0.000007699 0.000204579 -0.000080936 29 1 0.000091283 0.000027071 0.000178988 30 1 -0.000521303 -0.000243900 0.000217436 31 1 0.000367520 0.000623254 -0.000153519 32 1 -0.000040088 -0.000284216 -0.000180712 33 8 0.001340145 0.000788153 -0.000012163 34 8 -0.000491765 -0.000248231 -0.000990517 35 8 0.000085170 -0.000196915 0.000241443 36 1 0.000093358 -0.000565338 -0.000678862 37 8 -0.001174515 0.000305089 -0.000549383 38 1 0.000310265 -0.000350336 -0.000127789 39 6 -0.002032474 -0.001801709 0.001585481 40 8 0.000304453 0.000256729 -0.000063567 41 8 0.000978468 0.000848687 -0.000723048 42 6 0.000093871 0.000598461 -0.000184476 43 6 -0.000361147 -0.000066830 -0.000045009 44 6 0.000204566 -0.000029362 -0.000096675 45 6 -0.000791754 0.000204765 -0.000110754 46 6 -0.000059602 0.000405037 0.000099481 47 1 0.000032981 -0.000259737 0.000001670 48 1 0.000069333 0.000017417 -0.000014917 49 1 -0.000239654 0.000111143 0.000125233 50 1 0.000364948 -0.000288810 -0.000190223 51 1 0.000014861 0.000014272 0.000092276 52 8 0.000422457 -0.000499639 -0.000110566 53 8 -0.000110841 -0.000585568 0.000756997 54 8 -0.000136682 -0.000225558 0.000103028 55 1 0.000149284 0.000212226 0.000036771 56 8 0.000079796 0.000019196 0.000775993 57 1 0.000261255 0.000224435 -0.000298271 58 6 0.000473281 -0.000390058 -0.000658817 59 8 -0.000002994 -0.000081790 0.000341624 60 8 -0.000081955 0.000053990 0.000541869 61 6 0.000007298 0.000251901 -0.000066998 62 1 0.000017240 -0.000066166 0.000086980 63 1 0.000018343 -0.000061318 -0.000077452 64 1 -0.000069816 -0.000051741 0.000064373 65 6 0.000725282 0.000142995 -0.000251847 66 6 0.000213052 0.000165716 0.000298552 67 6 0.000045207 -0.000011158 0.000208009 68 6 0.000344246 0.000057984 -0.000522563 69 6 -0.000390141 0.000700857 -0.000477135 70 1 0.000124770 -0.000046631 0.000129859 71 1 -0.000150879 0.000081324 -0.000156809 72 1 0.000072356 0.000111191 0.000017506 73 1 0.000012028 -0.000006673 0.000160648 74 1 -0.000128205 -0.000014116 -0.000058875 75 8 -0.000132323 -0.000327931 -0.000168352 76 8 -0.000139068 -0.000268389 0.000086806 77 1 0.000103604 0.000086118 -0.000074073 78 8 -0.000028790 -0.000106878 -0.000263013 79 1 -0.000001611 0.000046914 0.000113214 80 8 -0.000351286 -0.000304460 0.000039497 81 1 -0.000060878 0.000445999 0.000113957 82 6 -0.001370021 0.000860699 0.001218754 83 8 0.000326521 -0.000634075 -0.000233167 84 8 0.000586130 -0.000413951 -0.000696978 85 1 0.000508173 0.000170282 -0.000363412 86 6 -0.000026642 0.000102424 -0.000124729 87 1 0.000025615 0.000048458 0.000059215 88 1 -0.000050699 -0.000046003 0.000025908 89 1 0.000030518 -0.000004570 -0.000030046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032474 RMS 0.000407393 Leave Link 716 at Thu Mar 27 08:02:22 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 0.001874435 RMS 0.000302026 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 = .30203D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 DE= 1.60D-05 DEPred=-2.29D-04 R=-6.98D-02 Trust test=-6.98D-02 RLast= 2.70D-01 DXMaxT set to 2.38D-01 ITU= -1 1 -1 1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 ITU= -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00063 0.00198 0.00277 0.00280 0.00348 Eigenvalues --- 0.00451 0.00572 0.00646 0.00733 0.00773 Eigenvalues --- 0.00900 0.00955 0.01033 0.01087 0.01236 Eigenvalues --- 0.01274 0.01300 0.01325 0.01337 0.01390 Eigenvalues --- 0.01419 0.01448 0.01485 0.01501 0.01558 Eigenvalues --- 0.01582 0.01602 0.01679 0.01711 0.01840 Eigenvalues --- 0.01868 0.02059 0.02149 0.02183 0.02218 Eigenvalues --- 0.02357 0.02529 0.02649 0.02851 0.02905 Eigenvalues --- 0.02927 0.03093 0.03292 0.03662 0.03689 Eigenvalues --- 0.03858 0.04071 0.04233 0.04307 0.04356 Eigenvalues --- 0.04418 0.04545 0.04619 0.04686 0.04712 Eigenvalues --- 0.04794 0.04909 0.04944 0.05069 0.05096 Eigenvalues --- 0.05122 0.05197 0.05292 0.05336 0.05373 Eigenvalues --- 0.05437 0.05627 0.05652 0.05697 0.05934 Eigenvalues --- 0.05948 0.06098 0.06191 0.06245 0.06443 Eigenvalues --- 0.06477 0.06579 0.06618 0.06694 0.06817 Eigenvalues --- 0.06871 0.06904 0.07103 0.07177 0.07249 Eigenvalues --- 0.07433 0.07480 0.07652 0.07773 0.07977 Eigenvalues --- 0.08105 0.08758 0.08881 0.09368 0.09434 Eigenvalues --- 0.09479 0.09719 0.10071 0.10228 0.10246 Eigenvalues --- 0.10273 0.10677 0.10719 0.10723 0.11369 Eigenvalues --- 0.11418 0.12179 0.12740 0.13389 0.13460 Eigenvalues --- 0.14606 0.15281 0.15580 0.15755 0.15828 Eigenvalues --- 0.15916 0.15954 0.15985 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16019 Eigenvalues --- 0.16026 0.16061 0.16083 0.16154 0.16187 Eigenvalues --- 0.16333 0.16420 0.16685 0.16949 0.17371 Eigenvalues --- 0.17495 0.17830 0.18078 0.18448 0.18708 Eigenvalues --- 0.19408 0.19575 0.19978 0.20000 0.20212 Eigenvalues --- 0.20426 0.20762 0.20965 0.21699 0.21907 Eigenvalues --- 0.22647 0.23497 0.23763 0.24461 0.24706 Eigenvalues --- 0.24929 0.24997 0.25016 0.25066 0.25225 Eigenvalues --- 0.25528 0.25740 0.25970 0.26108 0.26399 Eigenvalues --- 0.26630 0.26765 0.27038 0.27121 0.27464 Eigenvalues --- 0.27498 0.27641 0.27814 0.27977 0.28051 Eigenvalues --- 0.28197 0.28412 0.29652 0.30012 0.30251 Eigenvalues --- 0.30357 0.30427 0.30525 0.30603 0.30624 Eigenvalues --- 0.30668 0.30732 0.30810 0.30872 0.30879 Eigenvalues --- 0.30940 0.31020 0.31073 0.31112 0.31148 Eigenvalues --- 0.31184 0.31297 0.31472 0.31599 0.31651 Eigenvalues --- 0.31690 0.31765 0.31815 0.31915 0.31927 Eigenvalues --- 0.31938 0.31959 0.32138 0.32574 0.33028 Eigenvalues --- 0.33432 0.34071 0.36667 0.37496 0.38134 Eigenvalues --- 0.38752 0.38918 0.40026 0.40489 0.40657 Eigenvalues --- 0.40834 0.41060 0.41179 0.41407 0.41692 Eigenvalues --- 0.41877 0.42555 0.43013 0.43077 0.43113 Eigenvalues --- 0.43244 0.43454 0.43475 0.44088 0.44409 Eigenvalues --- 0.44966 0.45463 0.47264 0.50280 0.51558 Eigenvalues --- 0.52536 0.52558 0.53040 0.53110 0.53437 Eigenvalues --- 0.53513 0.53775 0.53985 0.54107 0.54143 Eigenvalues --- 0.54243 0.54352 0.54655 0.63892 0.65703 Eigenvalues --- 0.77060 0.81793 0.88374 0.89760 0.90173 Eigenvalues --- 0.94144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.14928604D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.49D-04 SmlDif= 1.00D-05 RMS Error= 0.1098467623D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.46216 0.58648 -0.06089 -0.10172 0.11397 Iteration 1 RMS(Cart)= 0.08681172 RMS(Int)= 0.00088287 Iteration 2 RMS(Cart)= 0.00434899 RMS(Int)= 0.00003897 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00003894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003894 ITry= 1 IFail=0 DXMaxC= 3.62D-01 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53590 -0.00017 -0.00002 -0.00036 -0.00038 2.53552 R2 2.58689 0.00017 -0.00004 0.00101 0.00098 2.58787 R3 2.84774 -0.00036 -0.00054 -0.00095 -0.00148 2.84626 R4 2.88320 0.00055 0.00006 0.00145 0.00152 2.88471 R5 2.07577 -0.00018 -0.00052 0.00157 0.00105 2.07682 R6 2.71500 0.00011 0.00070 0.00054 0.00124 2.71624 R7 2.64133 -0.00013 0.00132 -0.00419 -0.00288 2.63845 R8 2.91107 -0.00008 0.00002 0.00031 0.00032 2.91139 R9 2.07326 -0.00005 -0.00010 0.00020 0.00010 2.07336 R10 2.68588 0.00029 0.00043 0.00023 0.00065 2.68654 R11 2.83402 0.00015 0.00038 -0.00015 0.00023 2.83425 R12 2.07034 -0.00008 -0.00023 0.00105 0.00081 2.07116 R13 2.70254 -0.00041 -0.00026 -0.00024 -0.00050 2.70204 R14 2.04880 -0.00002 -0.00010 0.00057 0.00047 2.04927 R15 2.71968 -0.00045 0.00074 -0.00635 -0.00561 2.71407 R16 1.83335 0.00003 -0.00009 -0.00010 -0.00019 1.83316 R17 1.83329 0.00007 0.00005 -0.00023 -0.00018 1.83311 R18 2.54628 0.00043 0.00024 0.00153 0.00177 2.54805 R19 2.28484 0.00013 -0.00009 0.00102 0.00093 2.28576 R20 2.72442 -0.00033 -0.00003 -0.00082 -0.00085 2.72357 R21 2.06682 -0.00002 -0.00006 -0.00004 -0.00011 2.06671 R22 2.06340 -0.00013 -0.00010 0.00063 0.00052 2.06392 R23 2.06311 -0.00010 -0.00006 0.00102 0.00096 2.06407 R24 2.88560 -0.00036 -0.00143 0.00262 0.00123 2.88682 R25 2.07441 -0.00019 -0.00066 0.00108 0.00042 2.07483 R26 2.70502 -0.00034 0.00195 -0.00228 -0.00034 2.70469 R27 2.89586 -0.00022 -0.00041 -0.00196 -0.00236 2.89349 R28 2.91582 -0.00029 -0.00193 0.00784 0.00585 2.92167 R29 2.06470 0.00007 0.00042 -0.00156 -0.00114 2.06356 R30 2.65555 0.00083 0.00214 -0.00183 0.00023 2.65578 R31 2.71390 0.00037 0.00158 0.00067 0.00225 2.71615 R32 2.90934 -0.00078 0.00152 -0.00565 -0.00409 2.90524 R33 2.07584 -0.00017 -0.00021 0.00130 0.00109 2.07694 R34 2.67990 -0.00005 0.00034 -0.00002 0.00032 2.68022 R35 2.97511 0.00148 0.00260 -0.00101 0.00166 2.97678 R36 2.07263 0.00007 -0.00001 0.00120 0.00119 2.07382 R37 2.67753 0.00026 -0.00086 0.00274 0.00188 2.67941 R38 2.06281 -0.00023 -0.00063 0.00182 0.00119 2.06400 R39 2.70649 0.00049 0.00125 -0.00180 -0.00055 2.70594 R40 1.85080 0.00034 0.00047 -0.00038 0.00009 1.85089 R41 1.84228 -0.00009 0.00010 -0.00014 -0.00004 1.84224 R42 2.52124 -0.00016 -0.00048 0.00151 0.00103 2.52227 R43 2.28779 0.00025 0.00046 0.00039 0.00085 2.28865 R44 1.85821 -0.00011 0.00007 0.00015 0.00022 1.85843 R45 2.90004 -0.00045 -0.00023 0.00100 0.00077 2.90081 R46 2.07391 -0.00005 0.00000 0.00159 0.00158 2.07549 R47 2.70008 0.00017 0.00054 -0.00109 -0.00054 2.69953 R48 2.87761 -0.00025 -0.00121 0.00022 -0.00099 2.87662 R49 2.92152 -0.00004 -0.00022 0.00088 0.00065 2.92218 R50 2.07079 -0.00009 0.00006 -0.00002 0.00004 2.07083 R51 2.69071 0.00036 0.00053 -0.00032 0.00021 2.69092 R52 2.64956 0.00040 -0.00034 0.00103 0.00069 2.65025 R53 2.90551 -0.00028 0.00007 0.00054 0.00060 2.90611 R54 2.07740 -0.00004 0.00005 0.00020 0.00025 2.07765 R55 2.67821 0.00012 0.00014 -0.00057 -0.00042 2.67779 R56 2.97741 -0.00011 0.00076 0.00019 0.00094 2.97835 R57 2.06568 -0.00001 0.00000 0.00069 0.00069 2.06637 R58 2.69879 -0.00041 -0.00052 -0.00029 -0.00081 2.69798 R59 2.05668 -0.00003 -0.00016 0.00084 0.00067 2.05735 R60 2.71987 0.00061 -0.00012 0.00118 0.00106 2.72093 R61 1.84219 -0.00011 0.00022 -0.00056 -0.00033 1.84185 R62 1.84676 0.00042 0.00026 0.00057 0.00083 1.84759 R63 2.52405 -0.00024 -0.00056 -0.00060 -0.00116 2.52290 R64 2.29573 0.00021 0.00009 0.00055 0.00065 2.29638 R65 2.72974 0.00005 0.00036 -0.00008 0.00028 2.73002 R66 2.05853 -0.00009 -0.00011 0.00055 0.00045 2.05898 R67 2.06409 -0.00010 -0.00013 0.00052 0.00039 2.06448 R68 2.06402 -0.00008 -0.00010 0.00041 0.00030 2.06433 R69 2.94501 -0.00022 0.00008 -0.00126 -0.00118 2.94383 R70 2.06819 -0.00015 -0.00042 0.00170 0.00128 2.06947 R71 2.66524 -0.00034 0.00066 -0.00142 -0.00076 2.66448 R72 2.90082 0.00019 0.00036 -0.00059 -0.00023 2.90058 R73 2.93552 0.00017 0.00057 -0.00130 -0.00073 2.93479 R74 2.06483 -0.00011 -0.00021 0.00099 0.00077 2.06560 R75 2.73565 -0.00003 0.00087 -0.00040 0.00047 2.73612 R76 2.59971 -0.00013 -0.00014 -0.00009 -0.00022 2.59949 R77 2.90324 0.00012 -0.00034 0.00094 0.00060 2.90384 R78 2.07733 -0.00019 -0.00016 0.00076 0.00061 2.07793 R79 2.69182 0.00002 -0.00001 0.00021 0.00020 2.69201 R80 2.89346 0.00037 -0.00013 0.00016 0.00002 2.89348 R81 2.07147 -0.00006 -0.00017 0.00113 0.00096 2.07243 R82 2.67571 -0.00039 -0.00046 -0.00067 -0.00113 2.67458 R83 2.07292 -0.00011 0.00012 -0.00020 -0.00008 2.07284 R84 1.84207 0.00009 0.00016 -0.00006 0.00009 1.84216 R85 1.83628 -0.00010 -0.00007 0.00005 -0.00002 1.83626 R86 1.84867 -0.00005 -0.00003 -0.00040 -0.00043 1.84824 R87 2.54513 0.00054 0.00024 0.00087 0.00112 2.54625 R88 2.28868 -0.00064 0.00021 -0.00062 -0.00041 2.28827 R89 2.72333 -0.00011 -0.00011 -0.00035 -0.00046 2.72287 R90 2.05970 -0.00008 -0.00008 0.00065 0.00057 2.06027 R91 2.06658 -0.00004 -0.00008 0.00067 0.00059 2.06717 R92 2.06446 -0.00004 -0.00005 0.00055 0.00049 2.06495 A1 2.17328 -0.00004 0.00005 0.00069 0.00072 2.17400 A2 2.12457 0.00008 0.00031 0.00257 0.00288 2.12744 A3 1.98533 -0.00004 -0.00036 -0.00324 -0.00359 1.98174 A4 1.93208 -0.00007 0.00096 0.00191 0.00287 1.93496 A5 1.94799 -0.00005 -0.00192 -0.00091 -0.00283 1.94517 A6 1.89373 0.00082 0.00235 -0.00220 0.00015 1.89388 A7 1.89306 0.00026 0.00145 -0.00205 -0.00060 1.89246 A8 1.93200 -0.00014 -0.00091 0.00302 0.00211 1.93412 A9 1.86411 -0.00086 -0.00208 0.00023 -0.00186 1.86225 A10 1.91602 -0.00017 -0.00247 0.00287 0.00039 1.91642 A11 1.88858 0.00007 0.00212 -0.00166 0.00046 1.88905 A12 1.92641 0.00018 0.00086 -0.00451 -0.00365 1.92275 A13 1.89114 0.00009 -0.00020 0.00310 0.00290 1.89403 A14 1.88409 -0.00003 0.00103 -0.00081 0.00022 1.88431 A15 1.95722 -0.00014 -0.00145 0.00125 -0.00020 1.95702 A16 1.93323 -0.00002 -0.00089 -0.00212 -0.00302 1.93020 A17 1.85738 0.00005 0.00174 -0.00026 0.00148 1.85886 A18 1.93851 -0.00008 -0.00150 0.00137 -0.00014 1.93837 A19 1.92043 -0.00010 0.00043 -0.00083 -0.00040 1.92004 A20 1.96295 0.00012 0.00084 -0.00116 -0.00032 1.96263 A21 1.84639 0.00002 -0.00050 0.00327 0.00276 1.84915 A22 2.12856 0.00013 -0.00113 0.00010 -0.00105 2.12752 A23 2.06916 -0.00009 0.00017 0.00030 0.00048 2.06964 A24 2.08537 -0.00005 0.00096 -0.00040 0.00056 2.08593 A25 2.02324 -0.00005 0.00023 0.00321 0.00344 2.02668 A26 2.03805 -0.00187 -0.00601 0.00457 -0.00144 2.03661 A27 1.86782 -0.00009 0.00005 -0.00220 -0.00215 1.86567 A28 1.88186 0.00010 0.00065 -0.00027 0.00038 1.88224 A29 2.06643 -0.00030 -0.00098 -0.00370 -0.00467 2.06176 A30 2.11780 0.00011 0.00057 0.00315 0.00373 2.12152 A31 2.09895 0.00019 0.00038 0.00055 0.00094 2.09989 A32 2.13138 -0.00024 -0.00101 -0.00049 -0.00150 2.12988 A33 1.94609 -0.00005 0.00001 -0.00069 -0.00067 1.94541 A34 1.83745 -0.00008 0.00000 0.00079 0.00079 1.83824 A35 1.93440 0.00009 -0.00039 0.00071 0.00032 1.93472 A36 1.91125 0.00007 0.00027 0.00098 0.00125 1.91250 A37 1.91278 -0.00005 -0.00019 -0.00156 -0.00175 1.91102 A38 1.92065 0.00003 0.00033 -0.00012 0.00021 1.92086 A39 1.87536 0.00052 0.00233 -0.00550 -0.00319 1.87217 A40 1.93817 -0.00037 -0.00492 0.00492 -0.00023 1.93795 A41 1.97009 -0.00046 -0.00219 0.00380 0.00173 1.97182 A42 1.92629 -0.00002 0.00065 -0.00659 -0.00588 1.92041 A43 1.87814 -0.00009 0.00189 -0.00286 -0.00099 1.87714 A44 1.87523 0.00042 0.00242 0.00567 0.00817 1.88340 A45 1.90031 -0.00062 -0.00310 -0.00087 -0.00388 1.89643 A46 1.97159 0.00027 0.00251 0.00070 0.00283 1.97443 A47 1.98003 0.00075 0.00037 0.00020 0.00066 1.98069 A48 1.87416 0.00022 -0.00157 -0.00610 -0.00761 1.86655 A49 1.80309 -0.00005 -0.00162 -0.00106 -0.00272 1.80037 A50 1.92385 -0.00062 0.00269 0.00636 0.00922 1.93307 A51 1.91391 -0.00057 0.00366 -0.00838 -0.00483 1.90908 A52 1.87514 0.00010 -0.00076 -0.00052 -0.00124 1.87390 A53 1.97079 0.00075 0.00103 0.00613 0.00717 1.97796 A54 1.87321 -0.00003 -0.00247 0.00140 -0.00101 1.87220 A55 1.88971 0.00020 0.00067 -0.00126 -0.00056 1.88916 A56 1.93873 -0.00049 -0.00227 0.00227 -0.00002 1.93871 A57 1.95248 0.00019 0.00359 -0.00709 -0.00363 1.94885 A58 1.87658 -0.00040 -0.00614 0.01450 0.00838 1.88495 A59 1.87114 -0.00074 0.00228 -0.01780 -0.01542 1.85572 A60 1.89592 0.00001 -0.00096 0.00255 0.00163 1.89755 A61 1.94567 0.00066 0.00038 0.00220 0.00253 1.94820 A62 1.92086 0.00025 0.00059 0.00619 0.00675 1.92761 A63 1.89576 -0.00055 -0.00276 0.00540 0.00265 1.89841 A64 1.90353 0.00120 0.00171 0.00046 0.00223 1.90576 A65 1.91377 -0.00068 -0.00268 0.00120 -0.00151 1.91226 A66 1.92916 -0.00031 -0.00076 -0.00053 -0.00143 1.92774 A67 1.89925 0.00040 0.00373 -0.00700 -0.00320 1.89606 A68 1.92214 -0.00008 0.00067 0.00055 0.00124 1.92339 A69 2.05705 -0.00023 -0.00069 -0.00959 -0.01073 2.04632 A70 2.09097 -0.00122 -0.00216 0.00622 0.00406 2.09503 A71 1.87054 -0.00079 -0.00262 0.00256 -0.00005 1.87049 A72 1.84795 0.00031 0.00102 0.00028 0.00130 1.84924 A73 2.02694 0.00018 0.00227 -0.00276 -0.00044 2.02650 A74 2.10978 0.00032 0.00017 0.00029 0.00051 2.11029 A75 2.14421 -0.00042 -0.00171 0.00178 0.00012 2.14433 A76 1.94971 -0.00024 0.00234 0.00369 0.00602 1.95573 A77 1.89469 0.00002 -0.00076 -0.00144 -0.00220 1.89248 A78 1.89384 0.00008 -0.00077 -0.00064 -0.00142 1.89242 A79 1.95638 -0.00058 0.00141 0.00289 0.00430 1.96068 A80 1.92653 -0.00022 -0.00026 -0.00046 -0.00073 1.92580 A81 1.86210 0.00011 0.00036 -0.00177 -0.00141 1.86069 A82 1.93011 0.00057 0.00002 0.00135 0.00138 1.93149 A83 1.94035 0.00014 0.00052 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-0.00020 0.00161 -0.00036 0.00125 1.55288 D191 -0.68616 0.00002 -0.00133 0.00151 0.00018 -0.68599 D192 -2.74404 -0.00001 -0.00053 0.00091 0.00038 -2.74366 D193 1.48728 0.00014 0.00086 0.00052 0.00138 1.48866 D194 -1.43123 0.00027 -0.02122 0.00253 -0.01869 -1.44991 D195 1.69176 -0.00027 -0.03110 0.01140 -0.01970 1.67206 D196 0.61364 0.00023 -0.02074 0.00313 -0.01760 0.59604 D197 -2.54656 -0.00031 -0.03062 0.01200 -0.01861 -2.56517 D198 2.64152 0.00008 -0.02190 0.00256 -0.01935 2.62217 D199 -0.51868 -0.00046 -0.03178 0.01143 -0.02036 -0.53903 D200 1.70796 -0.00002 0.00326 -0.00703 -0.00377 1.70419 D201 -0.39360 -0.00006 0.00268 -0.00702 -0.00435 -0.39795 D202 -2.47257 -0.00010 0.00244 -0.00592 -0.00348 -2.47605 D203 -0.37109 -0.00003 0.00362 -0.00639 -0.00277 -0.37386 D204 -2.47264 -0.00007 0.00303 -0.00638 -0.00335 -2.47599 D205 1.73157 -0.00011 0.00280 -0.00528 -0.00248 1.72909 D206 -2.46921 0.00006 0.00519 -0.00891 -0.00371 -2.47292 D207 1.71242 0.00002 0.00461 -0.00890 -0.00429 1.70813 D208 -0.36655 -0.00002 0.00438 -0.00780 -0.00343 -0.36997 D209 1.12715 0.00003 -0.00113 0.00274 0.00162 1.12876 D210 -0.98010 -0.00003 -0.00095 0.00204 0.00109 -0.97901 D211 -3.01816 0.00005 -0.00194 0.00423 0.00229 -3.01586 D212 0.60812 -0.00017 -0.01163 0.00915 -0.00248 0.60565 D213 2.74294 0.00000 -0.01051 0.00901 -0.00150 2.74144 D214 -1.49941 -0.00004 -0.01058 0.00732 -0.00326 -1.50267 D215 -0.68666 0.00017 -0.00391 0.00630 0.00239 -0.68426 D216 1.32144 0.00002 -0.00354 0.00348 -0.00006 1.32138 D217 -2.95948 -0.00013 -0.00397 0.00385 -0.00012 -2.95959 D218 1.40850 0.00021 -0.00329 0.00735 0.00406 1.41256 D219 -2.86659 0.00006 -0.00292 0.00453 0.00161 -2.86498 D220 -0.86432 -0.00009 -0.00335 0.00490 0.00155 -0.86277 D221 -2.77702 0.00014 -0.00340 0.00640 0.00300 -2.77402 D222 -0.76892 -0.00002 -0.00304 0.00359 0.00055 -0.76837 D223 1.23334 -0.00016 -0.00346 0.00395 0.00049 1.23383 D224 -2.82412 -0.00003 0.00011 -0.00104 -0.00093 -2.82506 D225 -0.70263 0.00000 -0.00068 -0.00027 -0.00095 -0.70358 D226 1.39106 -0.00008 -0.00049 -0.00113 -0.00162 1.38944 D227 -0.95218 0.00003 0.00102 -0.00435 -0.00333 -0.95551 D228 1.10555 -0.00008 0.00178 -0.00235 -0.00056 1.10499 D229 -3.08007 -0.00019 0.00068 -0.00277 -0.00209 -3.08216 D230 -2.96647 0.00011 0.00143 -0.00163 -0.00020 -2.96668 D231 -0.90874 -0.00001 0.00219 0.00037 0.00256 -0.90618 D232 1.18882 -0.00011 0.00109 -0.00005 0.00104 1.18987 D233 1.28249 0.00006 0.00124 -0.00165 -0.00041 1.28208 D234 -2.94297 -0.00005 0.00200 0.00035 0.00236 -2.94061 D235 -0.84540 -0.00016 0.00091 -0.00007 0.00083 -0.84457 D236 1.12870 -0.00022 -0.00043 0.00043 0.00000 1.12870 D237 -1.09534 -0.00028 -0.00060 -0.00097 -0.00157 -1.09691 D238 -3.13749 -0.00030 -0.00118 -0.00011 -0.00128 -3.13877 D239 3.10853 -0.00020 -0.00307 0.00754 0.00447 3.11301 D240 -0.01475 0.00033 0.00664 -0.00121 0.00543 -0.00932 D241 3.12271 -0.00001 -0.00252 -0.00058 -0.00310 3.11961 D242 -1.07196 0.00002 -0.00256 -0.00063 -0.00320 -1.07516 D243 1.03325 0.00000 -0.00250 -0.00063 -0.00314 1.03012 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.362070 0.001800 NO RMS Displacement 0.085544 0.001200 NO Predicted change in Energy=-2.865770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:02:22 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 7.852300 -0.596331 0.327747 2 6 0 5.809306 0.571621 0.697436 3 6 0 6.520537 1.845843 0.249347 4 6 0 7.969777 1.846039 0.772109 5 6 0 8.587934 0.488756 0.613577 6 1 0 5.993202 2.704274 0.683863 7 1 0 8.517694 2.580270 0.170505 8 1 0 9.661343 0.375105 0.717781 9 1 0 5.752092 0.520148 1.793745 10 8 0 6.486960 -0.603486 0.222095 11 8 0 4.532563 0.554572 0.132601 12 8 0 6.566485 1.908141 -1.170199 13 1 0 5.657191 2.052805 -1.475625 14 8 0 8.029723 2.319288 2.120044 15 1 0 7.960486 1.550993 2.708181 16 6 0 8.481434 -1.943559 0.087470 17 8 0 8.045648 -2.670802 -0.961012 18 8 0 9.355878 -2.370949 0.805630 19 6 0 7.304879 -2.079183 -2.046580 20 1 0 7.565417 -1.025618 -2.181494 21 1 0 7.594157 -2.644420 -2.935219 22 1 0 6.229471 -2.170070 -1.878440 23 6 0 2.315390 0.260427 1.030409 24 6 0 1.133330 -0.423836 -0.969539 25 6 0 1.847977 -1.763770 -0.679340 26 6 0 3.351421 -1.508394 -0.484392 27 6 0 3.618113 -0.432484 0.634840 28 1 0 1.747186 -0.444122 1.651900 29 1 0 1.737320 -2.394738 -1.572416 30 1 0 3.819696 -2.453946 -0.182774 31 1 0 4.043697 -0.907900 1.521298 32 1 0 1.364678 -0.118859 -1.992234 33 8 0 1.552602 0.619311 -0.126249 34 8 0 -0.300138 -0.528837 -0.975877 35 8 0 1.356361 -2.423873 0.475727 36 1 0 0.518930 -2.864312 0.222656 37 8 0 3.850730 -1.087820 -1.743039 38 1 0 4.522299 -0.407695 -1.551220 39 6 0 2.540449 1.528731 1.858197 40 8 0 1.671029 2.521785 1.659592 41 8 0 3.417866 1.580306 2.691409 42 6 0 -2.169807 0.561126 0.028415 43 6 0 -3.859877 -1.078225 -0.418587 44 6 0 -3.175414 -1.822278 0.751496 45 6 0 -1.644514 -1.850288 0.608184 46 6 0 -1.030536 -0.442911 0.252756 47 1 0 -2.674635 0.733704 0.988431 48 1 0 -3.531050 -2.862482 0.734970 49 1 0 -1.248001 -2.182867 1.571436 50 1 0 -0.393839 -0.083239 1.059312 51 1 0 -4.005623 -1.742400 -1.277941 52 8 0 -3.082217 0.004437 -0.919377 53 8 0 -5.095786 -0.635073 0.074377 54 8 0 -3.456435 -1.211111 1.998677 55 1 0 -4.420238 -1.074296 2.047048 56 8 0 -1.267283 -2.823693 -0.365741 57 1 0 -1.031871 -2.311394 -1.164508 58 6 0 -1.662269 1.915589 -0.445988 59 8 0 -2.370912 2.416777 -1.460393 60 8 0 -0.736700 2.494445 0.087810 61 6 0 -1.965806 3.722977 -1.925999 62 1 0 -2.649546 3.958956 -2.740840 63 1 0 -2.050886 4.453895 -1.118520 64 1 0 -0.933129 3.690119 -2.280720 65 6 0 -7.508637 -0.549068 -0.042589 66 6 0 -7.049977 1.680911 0.764514 67 6 0 -6.134613 2.042303 -0.436899 68 6 0 -6.159875 0.941167 -1.508413 69 6 0 -6.181540 -0.441665 -0.851321 70 1 0 -8.264605 -0.997013 -0.696151 71 1 0 -5.105357 2.169978 -0.071608 72 1 0 -7.113718 1.041539 -2.040220 73 1 0 -6.138603 -1.230878 -1.611905 74 1 0 -6.467256 1.246774 1.581071 75 8 0 -8.030628 0.702845 0.342492 76 8 0 -7.715907 2.778867 1.257746 77 1 0 -7.915476 3.349504 0.492999 78 8 0 -6.597766 3.266335 -0.999557 79 1 0 -6.218392 3.322469 -1.892382 80 8 0 -5.159497 1.140749 -2.489516 81 1 0 -4.286818 1.056750 -2.055986 82 6 0 -7.303288 -1.483548 1.157645 83 8 0 -7.446031 -2.766688 0.772018 84 8 0 -7.031223 -1.137079 2.285569 85 1 0 1.023677 2.309518 0.950348 86 6 0 -7.240349 -3.751483 1.803528 87 1 0 -7.416014 -4.715573 1.325710 88 1 0 -6.218794 -3.692386 2.190241 89 1 0 -7.942293 -3.592622 2.625775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386232 0.0217146 0.0204360 Leave Link 202 at Thu Mar 27 08:02:22 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 7738.5178095755 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:02:22 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= 1.03D-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= 699 699 701 710 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:02:25 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:02:25 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.006049 -0.001537 -0.002472 Rot= 1.000000 0.000867 -0.000048 0.000340 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= -2856.86180764834 Leave Link 401 at Thu Mar 27 08:02:31 2014, MaxMem= 1048576000 cpu: 43.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94906771988 DIIS: error= 2.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94906771988 IErMin= 1 ErrMin= 2.72D-03 ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-02 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-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=2.28D-04 MaxDP=1.70D-02 OVMax= 2.24D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.28D-04 CP: 1.00D+00 E= -2856.97197072093 Delta-E= -0.022903001051 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97197072093 IErMin= 2 ErrMin= 3.98D-04 ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: -0.529D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.527D-01 0.105D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=3.32D-03 DE=-2.29D-02 OVMax= 4.29D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.69D-05 CP: 1.00D+00 1.06D+00 E= -2856.97191345708 Delta-E= 0.000057263847 Rises=F Damp=F DIIS: error= 7.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97197072093 IErMin= 2 ErrMin= 3.98D-04 ErrMax= 7.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-04 BMatP= 2.58D-04 IDIUse=3 WtCom= 2.67D-01 WtEn= 7.33D-01 Coeff-Com: -0.472D-01 0.650D+00 0.397D+00 Coeff-En: 0.000D+00 0.551D+00 0.449D+00 Coeff: -0.126D-01 0.577D+00 0.435D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.12D-05 MaxDP=2.92D-03 DE= 5.73D-05 OVMax= 3.75D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 1.08D+00 4.01D-01 E= -2856.97226808659 Delta-E= -0.000354629501 Rises=F Damp=F DIIS: error= 2.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97226808659 IErMin= 4 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 2.58D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: -0.178D-01 0.208D+00 0.267D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.727D-01 0.927D+00 Coeff: -0.178D-01 0.208D+00 0.266D+00 0.544D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.33D-06 MaxDP=1.24D-03 DE=-3.55D-04 OVMax= 1.81D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.43D-06 CP: 1.00D+00 1.08D+00 4.91D-01 6.43D-01 E= -2856.97229925759 Delta-E= -0.000031171006 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97229925759 IErMin= 5 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-06 BMatP= 4.97D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.551D-02 0.510D-01 0.126D+00 0.374D+00 0.455D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.963D-01 0.904D+00 Coeff: -0.550D-02 0.509D-01 0.126D+00 0.373D+00 0.455D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=3.87D-04 DE=-3.12D-05 OVMax= 5.90D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97247819449 Delta-E= -0.000178936900 Rises=F Damp=F DIIS: error= 9.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97247819449 IErMin= 1 ErrMin= 9.45D-05 ErrMax= 9.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-06 BMatP= 7.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=3.87D-04 DE=-1.79D-04 OVMax= 3.39D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.97248452868 Delta-E= -0.000006334190 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97248452868 IErMin= 2 ErrMin= 4.78D-05 ErrMax= 4.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 7.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D+00 0.834D+00 Coeff: 0.166D+00 0.834D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=3.06D-04 DE=-6.33D-06 OVMax= 5.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 1.00D+00 1.00D+00 E= -2856.97248310484 Delta-E= 0.000001423845 Rises=F Damp=F DIIS: error= 8.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97248452868 IErMin= 2 ErrMin= 4.78D-05 ErrMax= 8.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-02 0.620D+00 0.384D+00 Coeff: -0.346D-02 0.620D+00 0.384D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.25D-04 DE= 1.42D-06 OVMax= 3.82D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 1.01D+00 3.77D-01 E= -2856.97248538504 Delta-E= -0.000002280198 Rises=F Damp=F DIIS: error= 9.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97248538504 IErMin= 4 ErrMin= 9.51D-06 ErrMax= 9.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-02 0.370D+00 0.241D+00 0.395D+00 Coeff: -0.597D-02 0.370D+00 0.241D+00 0.395D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=2.89D-05 DE=-2.28D-06 OVMax= 3.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.01D+00 3.92D-01 5.53D-01 E= -2856.97248542302 Delta-E= -0.000000037986 Rises=F Damp=F DIIS: error= 9.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97248542302 IErMin= 5 ErrMin= 9.69D-07 ErrMax= 9.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02 0.140D+00 0.931D-01 0.191D+00 0.578D+00 Coeff: -0.261D-02 0.140D+00 0.931D-01 0.191D+00 0.578D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=3.80D-06 DE=-3.80D-08 OVMax= 4.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.01D+00 3.92D-01 5.58D-01 7.92D-01 E= -2856.97248542387 Delta-E= -0.000000000844 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97248542387 IErMin= 6 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-03 0.151D-01 0.109D-01 0.357D-01 0.281D+00 0.658D+00 Coeff: -0.415D-03 0.151D-01 0.109D-01 0.357D-01 0.281D+00 0.658D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.19D-06 DE=-8.44D-10 OVMax= 1.97D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.01D+00 3.92D-01 5.67D-01 8.50D-01 CP: 7.79D-01 E= -2856.97248542396 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97248542396 IErMin= 7 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04-0.345D-02-0.181D-02 0.369D-02 0.109D+00 0.372D+00 Coeff-Com: 0.521D+00 Coeff: -0.159D-04-0.345D-02-0.181D-02 0.369D-02 0.109D+00 0.372D+00 Coeff: 0.521D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=7.97D-07 DE=-9.28D-11 OVMax= 1.35D-06 SCF Done: E(RB3LYP) = -2856.97248542 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0087 KE= 2.832468685400D+03 PE=-2.216734961808D+04 EE= 8.739390637681D+03 Leave Link 502 at Thu Mar 27 08:05:35 2014, MaxMem= 1048576000 cpu: 1467.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:05:36 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:05:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 08:06:30 2014, MaxMem= 1048576000 cpu: 432.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.36429345D+00-8.44070377D-01-2.60359062D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474409 -0.000186479 0.000354306 2 6 0.000024480 0.000388042 0.001221396 3 6 -0.000032091 -0.000276641 0.000481895 4 6 -0.000063481 -0.000001853 -0.000038053 5 6 0.000251505 -0.000205837 -0.000116192 6 1 0.000260691 0.000011249 -0.000173792 7 1 -0.000163092 -0.000153369 0.000382498 8 1 -0.000147054 -0.000027598 -0.000020933 9 1 -0.000168354 0.000173059 -0.000545426 10 8 0.000285037 -0.000464133 -0.000504954 11 8 0.000786091 0.000024775 -0.000495014 12 8 0.000085988 0.000624993 -0.000299595 13 1 -0.000062265 -0.000106570 -0.000163466 14 8 -0.000037712 0.000158615 -0.000377380 15 1 -0.000097837 -0.000049917 0.000012749 16 6 0.000961252 0.000135714 0.000230119 17 8 -0.000227762 -0.000297594 -0.000089850 18 8 -0.000914805 0.000347169 -0.000589837 19 6 0.000043637 0.000012838 0.000033255 20 1 -0.000016783 -0.000027009 -0.000153659 21 1 -0.000138912 0.000102450 0.000302839 22 1 0.000389297 -0.000185241 -0.000173403 23 6 -0.000468129 -0.001184491 -0.000125552 24 6 0.000368922 -0.000221680 -0.000236557 25 6 0.000231172 -0.000051555 0.001234740 26 6 -0.000088980 0.000405458 -0.000215817 27 6 -0.000649381 -0.000106945 -0.000257885 28 1 0.000663426 0.000230597 0.000315477 29 1 -0.000264530 0.000178092 0.000433824 30 1 -0.000413038 0.000099687 -0.000009533 31 1 0.000126275 0.000214869 -0.000508437 32 1 -0.000092752 -0.000184527 -0.000075350 33 8 0.000183336 0.000596708 0.000075402 34 8 -0.000328685 -0.000666102 -0.000820150 35 8 0.000539911 0.000353872 -0.000261350 36 1 -0.000494816 -0.000397429 0.000223824 37 8 0.000640668 0.000710060 0.000286743 38 1 -0.000153680 -0.000225513 0.000234212 39 6 -0.001780003 -0.000468509 0.001247269 40 8 0.001654554 0.000126754 0.000283925 41 8 -0.000111450 0.000651727 -0.000753490 42 6 -0.000554742 0.000080793 0.000848344 43 6 -0.000027091 0.000456215 0.000236557 44 6 -0.000228218 -0.000399603 0.000030624 45 6 0.000003922 -0.000308850 0.000752840 46 6 0.000034829 0.000810574 0.000135205 47 1 0.000184961 -0.000233423 -0.000156678 48 1 0.000211909 0.000014363 -0.000148354 49 1 -0.000242343 0.000140003 -0.000122421 50 1 -0.000109379 -0.000113471 -0.000300925 51 1 -0.000013570 0.000205992 -0.000027912 52 8 0.000211419 0.000140053 -0.000250596 53 8 -0.000055611 -0.000207415 -0.000227629 54 8 0.000493699 0.000161977 -0.000026059 55 1 0.000028711 0.000390228 0.000135565 56 8 0.000137805 0.000227547 -0.000309209 57 1 -0.000354913 0.000236502 -0.000419941 58 6 0.001401527 -0.000714769 -0.001329242 59 8 -0.000517279 -0.000084348 0.000599330 60 8 -0.000908296 -0.000064738 0.000076946 61 6 -0.000016107 0.000293616 -0.000193527 62 1 0.000197100 -0.000030557 0.000196122 63 1 0.000042461 -0.000151708 -0.000198221 64 1 -0.000223703 0.000047982 0.000058167 65 6 -0.000092683 -0.000041965 -0.000406477 66 6 0.000297967 -0.000123504 0.001036617 67 6 0.000421397 0.000166032 -0.000353424 68 6 -0.000210084 0.000159194 -0.000196983 69 6 -0.000156214 -0.000186309 -0.000484620 70 1 0.000452564 0.000049060 0.000463210 71 1 -0.000186216 -0.000103720 0.000048523 72 1 0.000350567 -0.000029291 0.000124069 73 1 -0.000090324 0.000043609 0.000044879 74 1 -0.000115465 0.000159099 -0.000337208 75 8 -0.000049965 0.000367916 -0.000177877 76 8 -0.000109415 -0.000226890 -0.000162071 77 1 -0.000041698 0.000179189 -0.000001863 78 8 -0.000086789 -0.000089091 -0.000222459 79 1 0.000002753 -0.000065120 0.000160028 80 8 -0.000205787 0.000075820 0.000353394 81 1 0.000077371 -0.000260305 -0.000154215 82 6 -0.001242965 -0.000072935 0.000344396 83 8 0.000241751 -0.000208611 0.000023271 84 8 0.000466853 -0.000104974 -0.000288880 85 1 0.000361079 -0.000528636 0.000522161 86 6 0.000154092 -0.000230122 -0.000004063 87 1 0.000079601 0.000211424 0.000160725 88 1 -0.000248496 -0.000104948 -0.000012460 89 1 0.000126775 0.000010385 -0.000186454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780003 RMS 0.000402349 Leave Link 716 at Thu Mar 27 08:06:30 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 0.001728561 RMS 0.000363171 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 = .36317D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 DE= -4.59D-05 DEPred=-2.87D-04 R= 1.60D-01 Trust test= 1.60D-01 RLast= 4.45D-01 DXMaxT set to 2.38D-01 ITU= 0 -1 1 -1 1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 ITU= 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00087 0.00200 0.00250 0.00336 0.00420 Eigenvalues --- 0.00450 0.00570 0.00685 0.00717 0.00787 Eigenvalues --- 0.00946 0.00960 0.01056 0.01112 0.01227 Eigenvalues --- 0.01273 0.01300 0.01317 0.01340 0.01399 Eigenvalues --- 0.01420 0.01448 0.01489 0.01500 0.01559 Eigenvalues --- 0.01600 0.01605 0.01701 0.01789 0.01840 Eigenvalues --- 0.01884 0.02059 0.02148 0.02188 0.02219 Eigenvalues --- 0.02371 0.02537 0.02640 0.02840 0.02884 Eigenvalues --- 0.02988 0.03086 0.03350 0.03662 0.03692 Eigenvalues --- 0.03862 0.04073 0.04254 0.04323 0.04360 Eigenvalues --- 0.04448 0.04552 0.04619 0.04695 0.04718 Eigenvalues --- 0.04863 0.04902 0.04962 0.05074 0.05098 Eigenvalues --- 0.05132 0.05191 0.05288 0.05338 0.05396 Eigenvalues --- 0.05463 0.05645 0.05647 0.05735 0.05925 Eigenvalues --- 0.05968 0.06099 0.06227 0.06260 0.06437 Eigenvalues --- 0.06484 0.06576 0.06691 0.06768 0.06856 Eigenvalues --- 0.06887 0.06911 0.07135 0.07214 0.07275 Eigenvalues --- 0.07419 0.07505 0.07658 0.07846 0.07962 Eigenvalues --- 0.08055 0.08755 0.08945 0.09377 0.09424 Eigenvalues --- 0.09477 0.09720 0.10123 0.10237 0.10247 Eigenvalues --- 0.10281 0.10676 0.10720 0.10728 0.11381 Eigenvalues --- 0.11433 0.12159 0.12754 0.13241 0.13505 Eigenvalues --- 0.14713 0.15290 0.15611 0.15756 0.15837 Eigenvalues --- 0.15932 0.15983 0.15991 0.15999 0.16000 Eigenvalues --- 0.16003 0.16008 0.16009 0.16014 0.16022 Eigenvalues --- 0.16046 0.16058 0.16088 0.16167 0.16236 Eigenvalues --- 0.16403 0.16466 0.16896 0.17024 0.17391 Eigenvalues --- 0.17510 0.18041 0.18211 0.18432 0.18757 Eigenvalues --- 0.19445 0.19605 0.19973 0.20069 0.20197 Eigenvalues --- 0.20418 0.20741 0.21311 0.21778 0.21914 Eigenvalues --- 0.22625 0.23468 0.23740 0.24398 0.24721 Eigenvalues --- 0.24919 0.25000 0.25020 0.25050 0.25268 Eigenvalues --- 0.25525 0.25675 0.25906 0.26187 0.26389 Eigenvalues --- 0.26644 0.26804 0.27029 0.27286 0.27461 Eigenvalues --- 0.27582 0.27671 0.27822 0.28026 0.28178 Eigenvalues --- 0.28374 0.28557 0.29163 0.30257 0.30338 Eigenvalues --- 0.30398 0.30487 0.30541 0.30605 0.30645 Eigenvalues --- 0.30689 0.30747 0.30813 0.30868 0.30894 Eigenvalues --- 0.30927 0.31025 0.31073 0.31102 0.31154 Eigenvalues --- 0.31269 0.31304 0.31477 0.31615 0.31652 Eigenvalues --- 0.31706 0.31769 0.31859 0.31926 0.31932 Eigenvalues --- 0.31953 0.32005 0.32277 0.32623 0.33129 Eigenvalues --- 0.33432 0.34058 0.36571 0.37505 0.38141 Eigenvalues --- 0.38738 0.38997 0.40045 0.40502 0.40720 Eigenvalues --- 0.40863 0.41079 0.41221 0.41411 0.41694 Eigenvalues --- 0.41873 0.42578 0.43019 0.43092 0.43138 Eigenvalues --- 0.43255 0.43434 0.43545 0.44266 0.44412 Eigenvalues --- 0.44957 0.45532 0.47258 0.50250 0.51569 Eigenvalues --- 0.52537 0.52584 0.53042 0.53112 0.53436 Eigenvalues --- 0.53514 0.53774 0.54019 0.54112 0.54141 Eigenvalues --- 0.54243 0.54344 0.54737 0.63836 0.66066 Eigenvalues --- 0.77487 0.82662 0.88672 0.89734 0.90292 Eigenvalues --- 0.96000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.30261836D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -8.75D-05 SmlDif= 1.00D-05 RMS Error= 0.9172137743D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.45497 0.29490 0.15328 0.09750 -0.00065 Iteration 1 RMS(Cart)= 0.04361230 RMS(Int)= 0.00021650 Iteration 2 RMS(Cart)= 0.00116364 RMS(Int)= 0.00003311 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00003311 ITry= 1 IFail=0 DXMaxC= 2.04D-01 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53552 -0.00006 0.00025 -0.00027 -0.00002 2.53551 R2 2.58787 -0.00036 -0.00097 0.00099 0.00002 2.58789 R3 2.84626 0.00004 0.00087 -0.00087 0.00000 2.84626 R4 2.88471 0.00013 -0.00098 0.00111 0.00013 2.88484 R5 2.07682 -0.00055 -0.00103 0.00033 -0.00070 2.07612 R6 2.71624 0.00070 -0.00019 0.00073 0.00054 2.71678 R7 2.63845 -0.00033 0.00214 -0.00185 0.00029 2.63874 R8 2.91139 -0.00031 -0.00027 -0.00021 -0.00048 2.91091 R9 2.07336 -0.00019 -0.00027 0.00023 -0.00004 2.07332 R10 2.68654 0.00049 -0.00004 0.00007 0.00003 2.68657 R11 2.83425 0.00018 0.00009 -0.00012 -0.00003 2.83422 R12 2.07116 -0.00039 -0.00076 0.00026 -0.00050 2.07065 R13 2.70204 -0.00032 0.00032 -0.00080 -0.00049 2.70155 R14 2.04927 -0.00014 -0.00037 0.00014 -0.00023 2.04904 R15 2.71407 0.00062 0.00373 -0.00172 0.00201 2.71609 R16 1.83316 0.00010 0.00009 0.00003 0.00012 1.83328 R17 1.83311 0.00005 0.00011 0.00001 0.00012 1.83323 R18 2.54805 0.00026 -0.00090 0.00060 -0.00030 2.54775 R19 2.28576 -0.00113 -0.00077 0.00043 -0.00034 2.28542 R20 2.72357 -0.00020 0.00064 -0.00110 -0.00046 2.72311 R21 2.06671 -0.00001 0.00000 0.00027 0.00027 2.06698 R22 2.06392 -0.00034 -0.00047 -0.00004 -0.00050 2.06341 R23 2.06407 -0.00039 -0.00068 -0.00010 -0.00079 2.06329 R24 2.88682 -0.00022 -0.00137 0.00155 0.00019 2.88701 R25 2.07483 -0.00031 -0.00086 0.00057 -0.00029 2.07454 R26 2.70469 0.00147 0.00161 -0.00155 0.00005 2.70474 R27 2.89349 0.00054 0.00098 -0.00030 0.00068 2.89417 R28 2.92167 -0.00021 -0.00403 0.00116 -0.00290 2.91877 R29 2.06356 0.00000 0.00042 0.00031 0.00074 2.06429 R30 2.65578 0.00138 0.00068 0.00024 0.00086 2.65664 R31 2.71615 0.00082 -0.00034 -0.00010 -0.00044 2.71571 R32 2.90524 -0.00033 0.00171 -0.00130 0.00045 2.90569 R33 2.07694 -0.00043 -0.00085 0.00016 -0.00069 2.07625 R34 2.68022 -0.00002 -0.00003 -0.00096 -0.00100 2.67922 R35 2.97678 -0.00162 0.00163 -0.00550 -0.00382 2.97295 R36 2.07382 -0.00026 -0.00073 0.00030 -0.00043 2.07338 R37 2.67941 -0.00015 -0.00131 0.00073 -0.00059 2.67882 R38 2.06400 -0.00046 -0.00119 0.00054 -0.00065 2.06335 R39 2.70594 -0.00046 0.00028 -0.00009 0.00019 2.70613 R40 1.85089 0.00054 0.00024 0.00028 0.00052 1.85141 R41 1.84224 -0.00022 0.00016 -0.00044 -0.00029 1.84195 R42 2.52227 -0.00173 -0.00079 -0.00028 -0.00106 2.52120 R43 2.28865 -0.00057 -0.00050 0.00011 -0.00038 2.28826 R44 1.85843 -0.00050 -0.00017 -0.00044 -0.00061 1.85782 R45 2.90081 0.00005 -0.00056 -0.00104 -0.00161 2.89920 R46 2.07549 -0.00026 -0.00113 0.00029 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0.00001 0.00235 0.00236 1.03247 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.203860 0.001800 NO RMS Displacement 0.043671 0.001200 NO Predicted change in Energy=-2.016846D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:06:30 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 7.859293 -0.576231 0.265396 2 6 0 5.815405 0.567709 0.692893 3 6 0 6.504337 1.856703 0.252046 4 6 0 7.964066 1.860918 0.743944 5 6 0 8.590071 0.511208 0.554682 6 1 0 5.979623 2.702301 0.713985 7 1 0 8.493658 2.607995 0.142232 8 1 0 9.665715 0.405005 0.640854 9 1 0 5.782704 0.497884 1.788820 10 8 0 6.492485 -0.593080 0.182020 11 8 0 4.526312 0.546609 0.156592 12 8 0 6.519722 1.947945 -1.166610 13 1 0 5.601298 2.075356 -1.451948 14 8 0 8.048450 2.317180 2.096148 15 1 0 7.988921 1.541769 2.676058 16 6 0 8.499096 -1.913979 0.001490 17 8 0 8.048274 -2.645322 -1.037537 18 8 0 9.394968 -2.332623 0.697751 19 6 0 7.275694 -2.063825 -2.105942 20 1 0 7.522102 -1.007925 -2.250011 21 1 0 7.549762 -2.628465 -2.999440 22 1 0 6.206110 -2.166673 -1.912202 23 6 0 2.330575 0.219147 1.103569 24 6 0 1.136797 -0.418190 -0.908163 25 6 0 1.844894 -1.764572 -0.640821 26 6 0 3.351306 -1.519234 -0.454197 27 6 0 3.631336 -0.454303 0.669425 28 1 0 1.779593 -0.501251 1.722120 29 1 0 1.723715 -2.382560 -1.541130 30 1 0 3.813062 -2.470518 -0.161520 31 1 0 4.083411 -0.935023 1.539332 32 1 0 1.380827 -0.089222 -1.920841 33 8 0 1.545128 0.601146 -0.030331 34 8 0 -0.296414 -0.520539 -0.933915 35 8 0 1.356033 -2.437635 0.507268 36 1 0 0.514439 -2.869911 0.252870 37 8 0 3.852520 -1.092646 -1.709710 38 1 0 4.509625 -0.399946 -1.513619 39 6 0 2.563392 1.472555 1.952299 40 8 0 1.721286 2.486801 1.746980 41 8 0 3.445201 1.509184 2.781360 42 6 0 -2.176852 0.564250 0.052096 43 6 0 -3.859740 -1.079696 -0.409942 44 6 0 -3.185400 -1.817429 0.769774 45 6 0 -1.654377 -1.847652 0.635053 46 6 0 -1.039945 -0.438701 0.287213 47 1 0 -2.688513 0.739575 1.007473 48 1 0 -3.543129 -2.856995 0.758303 49 1 0 -1.262637 -2.183849 1.598855 50 1 0 -0.411934 -0.078657 1.099982 51 1 0 -3.991355 -1.745845 -1.270112 52 8 0 -3.081520 0.006444 -0.902870 53 8 0 -5.104144 -0.643485 0.066908 54 8 0 -3.470555 -1.194957 2.010385 55 1 0 -4.433496 -1.049808 2.052215 56 8 0 -1.272579 -2.817504 -0.340805 57 1 0 -1.033367 -2.302962 -1.137013 58 6 0 -1.660380 1.915145 -0.422500 59 8 0 -2.369067 2.421669 -1.434850 60 8 0 -0.736987 2.491589 0.117542 61 6 0 -1.961280 3.728318 -1.896738 62 1 0 -2.645242 3.968654 -2.709887 63 1 0 -2.043407 4.456821 -1.087026 64 1 0 -0.929342 3.694445 -2.253039 65 6 0 -7.514719 -0.547763 -0.073503 66 6 0 -7.048316 1.690417 0.708930 67 6 0 -6.122125 2.030737 -0.490903 68 6 0 -6.144730 0.915164 -1.547112 69 6 0 -6.179932 -0.458501 -0.871727 70 1 0 -8.267423 -0.998988 -0.727733 71 1 0 -5.095223 2.158549 -0.119429 72 1 0 -7.092412 1.013751 -2.089501 73 1 0 -6.134399 -1.258198 -1.621265 74 1 0 -6.473963 1.264181 1.535136 75 8 0 -8.031511 0.712739 0.291800 76 8 0 -7.712859 2.797891 1.182496 77 1 0 -7.902960 3.360477 0.409467 78 8 0 -6.575582 3.248175 -1.075150 79 1 0 -6.183603 3.291759 -1.963094 80 8 0 -5.133539 1.094676 -2.520846 81 1 0 -4.265340 1.011126 -2.078168 82 6 0 -7.326216 -1.469560 1.139358 83 8 0 -7.462502 -2.757049 0.766187 84 8 0 -7.058157 -1.110857 2.264545 85 1 0 1.078720 2.286167 1.030482 86 6 0 -7.262128 -3.730792 1.809257 87 1 0 -7.429303 -4.700066 1.339428 88 1 0 -6.244796 -3.663700 2.205074 89 1 0 -7.972467 -3.566564 2.622978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1388140 0.0216822 0.0204341 Leave Link 202 at Thu Mar 27 08:06:30 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 7737.1625927707 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:06:30 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= 1.03D-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= 699 699 699 704 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:06:33 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:06:33 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.001975 -0.000284 -0.000374 Rot= 1.000000 -0.000813 0.000020 -0.000071 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= -2856.86254901971 Leave Link 401 at Thu Mar 27 08:06:38 2014, MaxMem= 1048576000 cpu: 43.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96651130682 DIIS: error= 9.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96651130682 IErMin= 1 ErrMin= 9.60D-04 ErrMax= 9.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-03 BMatP= 3.20D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.343 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=8.30D-03 OVMax= 1.11D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.19D-04 CP: 1.00D+00 E= -2856.97229369246 Delta-E= -0.005782385637 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97229369246 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-05 BMatP= 3.20D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.497D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.496D-01 0.105D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=2.25D-03 DE=-5.78D-03 OVMax= 3.17D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.50D-05 CP: 1.00D+00 1.06D+00 E= -2856.97225382872 Delta-E= 0.000039863738 Rises=F Damp=F DIIS: error= 2.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97229369246 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 7.17D-05 IDIUse=3 WtCom= 3.70D-01 WtEn= 6.30D-01 Coeff-Com: -0.484D-01 0.669D+00 0.379D+00 Coeff-En: 0.000D+00 0.607D+00 0.393D+00 Coeff: -0.179D-01 0.630D+00 0.388D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=2.02D-03 DE= 3.99D-05 OVMax= 2.39D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.73D-06 CP: 1.00D+00 1.08D+00 4.22D-01 E= -2856.97237625589 Delta-E= -0.000122427173 Rises=F Damp=F DIIS: error= 9.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97237625589 IErMin= 4 ErrMin= 9.93D-05 ErrMax= 9.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-06 BMatP= 7.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.239D+00 0.229D+00 0.553D+00 Coeff: -0.204D-01 0.239D+00 0.229D+00 0.553D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=5.50D-04 DE=-1.22D-04 OVMax= 7.56D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97262797314 Delta-E= -0.000251717245 Rises=F Damp=F DIIS: error= 9.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97262797314 IErMin= 1 ErrMin= 9.82D-05 ErrMax= 9.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-06 BMatP= 8.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=5.50D-04 DE=-2.52D-04 OVMax= 6.84D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -2856.97263086923 Delta-E= -0.000002896089 Rises=F Damp=F DIIS: error= 8.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97263086923 IErMin= 2 ErrMin= 8.30D-05 ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-06 BMatP= 8.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D+00 0.542D+00 Coeff: 0.458D+00 0.542D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=5.28D-04 DE=-2.90D-06 OVMax= 8.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.36D-06 CP: 1.00D+00 9.79D-01 E= -2856.97263337075 Delta-E= -0.000002501520 Rises=F Damp=F DIIS: error= 6.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97263337075 IErMin= 3 ErrMin= 6.56D-05 ErrMax= 6.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 7.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-01 0.419D+00 0.566D+00 Coeff: 0.149D-01 0.419D+00 0.566D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.93D-04 DE=-2.50D-06 OVMax= 4.12D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.82D-07 CP: 1.00D+00 9.96D-01 5.99D-01 E= -2856.97263605944 Delta-E= -0.000002688694 Rises=F Damp=F DIIS: error= 8.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97263605944 IErMin= 4 ErrMin= 8.66D-06 ErrMax= 8.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 3.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-02 0.252D+00 0.367D+00 0.387D+00 Coeff: -0.607D-02 0.252D+00 0.367D+00 0.387D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=4.96D-05 DE=-2.69D-06 OVMax= 5.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 9.97D-01 6.01D-01 4.35D-01 E= -2856.97263622871 Delta-E= -0.000000169272 Rises=F Damp=F DIIS: error= 4.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97263622871 IErMin= 5 ErrMin= 4.83D-07 ErrMax= 4.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.113D+00 0.166D+00 0.187D+00 0.537D+00 Coeff: -0.315D-02 0.113D+00 0.166D+00 0.187D+00 0.537D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=3.47D-06 DE=-1.69D-07 OVMax= 3.58D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 9.98D-01 6.00D-01 4.27D-01 8.35D-01 E= -2856.97263622961 Delta-E= -0.000000000893 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97263622961 IErMin= 6 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-03 0.152D-01 0.228D-01 0.302D-01 0.246D+00 0.686D+00 Coeff: -0.557D-03 0.152D-01 0.228D-01 0.302D-01 0.246D+00 0.686D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.39D-06 DE=-8.93D-10 OVMax= 1.92D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 9.98D-01 6.00D-01 4.30D-01 8.75D-01 CP: 8.54D-01 E= -2856.97263622988 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97263622988 IErMin= 6 ErrMin= 2.22D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-04-0.164D-02-0.204D-02 0.603D-03 0.100D+00 0.426D+00 Coeff-Com: 0.476D+00 Coeff: -0.435D-04-0.164D-02-0.204D-02 0.603D-03 0.100D+00 0.426D+00 Coeff: 0.476D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.03D-09 MaxDP=8.55D-07 DE=-2.78D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -2856.97263623 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0086 KE= 2.832479858058D+03 PE=-2.216461772694D+04 EE= 8.738002639884D+03 Leave Link 502 at Thu Mar 27 08:09:36 2014, MaxMem= 1048576000 cpu: 1411.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:09:36 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:09:36 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 Thu Mar 27 08:10:32 2014, MaxMem= 1048576000 cpu: 440.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.33747874D+00-8.68905149D-01-2.53906474D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110753 -0.000101675 0.000137467 2 6 0.000091136 0.000303295 0.000779362 3 6 0.000033128 -0.000065725 0.000141731 4 6 -0.000071582 0.000045568 0.000020430 5 6 0.000188168 -0.000076882 -0.000101413 6 1 0.000145158 -0.000006829 -0.000104183 7 1 -0.000112291 -0.000101521 0.000199745 8 1 -0.000088569 -0.000028476 -0.000014740 9 1 -0.000081915 0.000080546 -0.000245968 10 8 0.000078188 -0.000160128 -0.000333307 11 8 0.000048250 0.000518119 0.000310533 12 8 0.000022909 0.000164007 -0.000111498 13 1 -0.000079526 -0.000012595 -0.000052263 14 8 0.000024887 0.000062903 -0.000135691 15 1 -0.000045752 -0.000024327 0.000028451 16 6 0.000444458 -0.000207743 0.000229864 17 8 -0.000116487 -0.000086655 -0.000000757 18 8 -0.000403099 0.000250963 -0.000304772 19 6 0.000093582 0.000031369 0.000058137 20 1 -0.000027392 -0.000076576 -0.000061674 21 1 -0.000049487 0.000088305 0.000096571 22 1 0.000145427 0.000022993 -0.000115870 23 6 -0.000968094 -0.000582299 0.001075295 24 6 -0.000043730 -0.000320264 -0.000202355 25 6 0.000117686 0.000071318 0.000193041 26 6 0.000038288 -0.000249234 -0.000554132 27 6 -0.000122923 0.000195108 0.000374935 28 1 0.000375997 -0.000002309 -0.000237430 29 1 -0.000102322 0.000126591 0.000117044 30 1 -0.000304757 -0.000009248 0.000041583 31 1 0.000017174 0.000306372 -0.000182612 32 1 0.000061333 -0.000206417 0.000091803 33 8 0.000598937 0.000204335 -0.000149443 34 8 -0.000226525 -0.000607998 -0.000443836 35 8 0.000343937 0.000129117 -0.000009207 36 1 -0.000340993 -0.000261368 0.000211583 37 8 -0.000390050 0.000030084 -0.000223221 38 1 0.000056371 -0.000232510 0.000066821 39 6 0.001571122 0.000875810 -0.001504055 40 8 -0.000282641 0.000247909 0.000465851 41 8 -0.000819686 -0.000275294 0.000250546 42 6 0.000136773 0.000100819 0.000170666 43 6 -0.000117518 0.000100273 0.000188895 44 6 -0.000106684 -0.000188320 -0.000297158 45 6 0.000298390 -0.000135875 0.000428832 46 6 -0.000072020 0.000266568 0.000270985 47 1 0.000009634 -0.000073099 -0.000206882 48 1 0.000085437 0.000083283 -0.000051534 49 1 -0.000167663 0.000095996 -0.000053452 50 1 0.000194252 -0.000042408 -0.000196355 51 1 0.000010484 0.000091960 0.000083689 52 8 0.000166356 -0.000152472 -0.000027995 53 8 0.000086472 -0.000211133 0.000016752 54 8 0.000127407 -0.000005189 0.000143996 55 1 -0.000021072 0.000124977 -0.000012406 56 8 0.000163946 0.000118043 -0.000319503 57 1 -0.000354644 0.000247070 -0.000266792 58 6 0.000616528 0.000580554 0.000132459 59 8 -0.000202094 -0.000184572 -0.000001481 60 8 -0.000252984 -0.000448396 -0.000102436 61 6 -0.000031520 0.000032300 -0.000032462 62 1 0.000115158 0.000009637 0.000099957 63 1 0.000018499 -0.000071744 -0.000091140 64 1 -0.000092814 0.000036121 0.000022419 65 6 -0.000323188 0.000087034 -0.000074356 66 6 0.000069682 -0.000034228 0.000379443 67 6 0.000222391 0.000122021 0.000042722 68 6 0.000073900 -0.000043681 -0.000155589 69 6 -0.000269552 -0.000032040 -0.000317312 70 1 0.000208526 0.000051507 0.000138124 71 1 -0.000217234 -0.000007784 -0.000041546 72 1 0.000166959 0.000018081 0.000067246 73 1 -0.000002682 0.000022372 0.000137534 74 1 -0.000056225 0.000053125 -0.000196808 75 8 0.000016862 -0.000064192 -0.000167513 76 8 0.000029727 -0.000072938 -0.000055980 77 1 -0.000018540 0.000096775 -0.000061207 78 8 -0.000072825 0.000037589 -0.000014123 79 1 -0.000003949 -0.000031632 0.000054075 80 8 -0.000243366 0.000011150 -0.000088380 81 1 -0.000001866 0.000075038 0.000115976 82 6 0.000501592 0.000156597 0.000414695 83 8 -0.000212371 -0.000174458 -0.000026658 84 8 -0.000212687 -0.000151078 -0.000300735 85 1 -0.000003699 -0.000542411 0.000497791 86 6 0.000046871 -0.000030034 -0.000076217 87 1 0.000029399 0.000088336 0.000102902 88 1 -0.000112607 -0.000035443 -0.000005371 89 1 0.000066998 -0.000032737 -0.000070134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571122 RMS 0.000267637 Leave Link 716 at Thu Mar 27 08:10:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462296 RMS 0.000207481 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 = .20748D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 DE= -1.51D-04 DEPred=-2.02D-04 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 4.0045D-01 6.0318D-01 Trust test= 7.48D-01 RLast= 2.01D-01 DXMaxT set to 4.00D-01 ITU= 1 0 -1 1 -1 1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00077 0.00205 0.00281 0.00347 0.00440 Eigenvalues --- 0.00465 0.00581 0.00681 0.00703 0.00791 Eigenvalues --- 0.00923 0.00974 0.01087 0.01104 0.01199 Eigenvalues --- 0.01272 0.01298 0.01320 0.01373 0.01397 Eigenvalues --- 0.01446 0.01480 0.01495 0.01508 0.01562 Eigenvalues --- 0.01603 0.01640 0.01708 0.01785 0.01850 Eigenvalues --- 0.01883 0.02052 0.02153 0.02217 0.02370 Eigenvalues --- 0.02448 0.02604 0.02777 0.02905 0.03007 Eigenvalues --- 0.03115 0.03344 0.03614 0.03666 0.03868 Eigenvalues --- 0.04009 0.04185 0.04260 0.04317 0.04360 Eigenvalues --- 0.04451 0.04574 0.04629 0.04717 0.04773 Eigenvalues --- 0.04881 0.04913 0.04960 0.05052 0.05078 Eigenvalues --- 0.05172 0.05227 0.05308 0.05353 0.05398 Eigenvalues --- 0.05474 0.05643 0.05661 0.05723 0.05934 Eigenvalues --- 0.05976 0.06111 0.06226 0.06248 0.06436 Eigenvalues --- 0.06483 0.06586 0.06687 0.06778 0.06866 Eigenvalues --- 0.06888 0.06916 0.07133 0.07215 0.07310 Eigenvalues --- 0.07475 0.07664 0.07682 0.07886 0.07987 Eigenvalues --- 0.08092 0.08858 0.08945 0.09376 0.09430 Eigenvalues --- 0.09477 0.09735 0.10133 0.10241 0.10255 Eigenvalues --- 0.10278 0.10676 0.10724 0.10729 0.11405 Eigenvalues --- 0.11439 0.12185 0.12752 0.13323 0.13491 Eigenvalues --- 0.14826 0.15227 0.15726 0.15807 0.15840 Eigenvalues --- 0.15941 0.15971 0.15991 0.15998 0.16000 Eigenvalues --- 0.16004 0.16005 0.16008 0.16021 0.16029 Eigenvalues --- 0.16052 0.16073 0.16156 0.16164 0.16196 Eigenvalues --- 0.16398 0.16524 0.16938 0.16989 0.17421 Eigenvalues --- 0.17553 0.17959 0.18207 0.18553 0.18765 Eigenvalues --- 0.19427 0.19650 0.20009 0.20145 0.20336 Eigenvalues --- 0.20508 0.20672 0.21606 0.21792 0.21924 Eigenvalues --- 0.22687 0.23417 0.23800 0.24545 0.24731 Eigenvalues --- 0.24967 0.25005 0.25019 0.25032 0.25229 Eigenvalues --- 0.25585 0.25872 0.26058 0.26179 0.26378 Eigenvalues --- 0.26606 0.26990 0.27183 0.27424 0.27495 Eigenvalues --- 0.27573 0.27619 0.27825 0.27999 0.28238 Eigenvalues --- 0.28374 0.28517 0.30250 0.30302 0.30383 Eigenvalues --- 0.30418 0.30501 0.30565 0.30625 0.30644 Eigenvalues --- 0.30729 0.30796 0.30816 0.30872 0.30919 Eigenvalues --- 0.30969 0.31043 0.31078 0.31144 0.31201 Eigenvalues --- 0.31260 0.31425 0.31549 0.31661 0.31702 Eigenvalues --- 0.31767 0.31838 0.31918 0.31932 0.31944 Eigenvalues --- 0.31965 0.32089 0.32285 0.33089 0.33371 Eigenvalues --- 0.33446 0.34383 0.36663 0.37709 0.38128 Eigenvalues --- 0.38707 0.39043 0.40014 0.40465 0.40734 Eigenvalues --- 0.40890 0.41144 0.41301 0.41428 0.41680 Eigenvalues --- 0.41846 0.42600 0.43017 0.43077 0.43130 Eigenvalues --- 0.43226 0.43467 0.43570 0.44289 0.44551 Eigenvalues --- 0.44942 0.45605 0.47264 0.50349 0.51540 Eigenvalues --- 0.52502 0.52600 0.53045 0.53112 0.53435 Eigenvalues --- 0.53529 0.53786 0.54062 0.54122 0.54182 Eigenvalues --- 0.54244 0.54315 0.54684 0.63695 0.66134 Eigenvalues --- 0.77532 0.84042 0.88665 0.89645 0.90355 Eigenvalues --- 0.96050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-4.48669236D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.97D-04 SmlDif= 1.00D-05 RMS Error= 0.5101338680D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.58922 0.23499 0.08359 -0.04536 0.13755 Iteration 1 RMS(Cart)= 0.02717354 RMS(Int)= 0.00011233 Iteration 2 RMS(Cart)= 0.00032170 RMS(Int)= 0.00000942 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000942 ITry= 1 IFail=0 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53551 -0.00005 0.00013 -0.00037 -0.00024 2.53527 R2 2.58789 -0.00005 -0.00058 0.00092 0.00034 2.58823 R3 2.84626 0.00004 0.00053 -0.00094 -0.00040 2.84585 R4 2.88484 0.00004 -0.00050 0.00117 0.00067 2.88551 R5 2.07612 -0.00025 -0.00023 -0.00023 -0.00046 2.07566 R6 2.71678 0.00036 -0.00021 0.00158 0.00137 2.71815 R7 2.63874 0.00010 0.00071 -0.00144 -0.00073 2.63801 R8 2.91091 -0.00007 0.00004 -0.00010 -0.00007 2.91084 R9 2.07332 -0.00012 -0.00018 -0.00008 -0.00026 2.07306 R10 2.68657 0.00018 0.00002 0.00049 0.00052 2.68709 R11 2.83422 0.00013 0.00005 0.00021 0.00027 2.83449 R12 2.07065 -0.00023 -0.00019 -0.00022 -0.00041 2.07024 R13 2.70155 -0.00010 0.00041 -0.00090 -0.00049 2.70106 R14 2.04904 -0.00009 -0.00008 -0.00002 -0.00011 2.04893 R15 2.71609 0.00037 0.00078 -0.00146 -0.00067 2.71541 R16 1.83328 0.00009 0.00000 0.00010 0.00011 1.83339 R17 1.83323 0.00004 -0.00001 0.00006 0.00006 1.83328 R18 2.54775 0.00002 -0.00022 0.00098 0.00076 2.54852 R19 2.28542 -0.00056 -0.00027 0.00007 -0.00019 2.28523 R20 2.72311 -0.00005 0.00051 -0.00116 -0.00065 2.72247 R21 2.06698 -0.00007 -0.00014 0.00005 -0.00009 2.06689 R22 2.06341 -0.00014 -0.00005 -0.00034 -0.00039 2.06303 R23 2.06329 -0.00016 -0.00001 -0.00037 -0.00038 2.06291 R24 2.88701 -0.00045 -0.00059 0.00049 -0.00010 2.88691 R25 2.07454 -0.00032 -0.00036 -0.00045 -0.00080 2.07374 R26 2.70474 0.00011 0.00079 -0.00025 0.00055 2.70529 R27 2.89417 0.00016 0.00004 -0.00025 -0.00021 2.89396 R28 2.91877 -0.00031 -0.00023 0.00028 0.00005 2.91882 R29 2.06429 -0.00013 -0.00035 -0.00010 -0.00045 2.06384 R30 2.65664 0.00049 -0.00020 0.00191 0.00171 2.65835 R31 2.71571 -0.00005 0.00002 0.00018 0.00020 2.71591 R32 2.90569 -0.00020 -0.00028 -0.00130 -0.00158 2.90412 R33 2.07625 -0.00016 -0.00012 -0.00017 -0.00029 2.07596 R34 2.67922 0.00023 0.00049 -0.00012 0.00037 2.67959 R35 2.97295 0.00100 0.00278 -0.00292 -0.00014 2.97281 R36 2.07338 -0.00011 -0.00015 0.00007 -0.00008 2.07331 R37 2.67882 -0.00004 -0.00022 0.00027 0.00005 2.67887 R38 2.06335 -0.00027 -0.00032 -0.00009 -0.00041 2.06294 R39 2.70613 -0.00035 -0.00033 -0.00016 -0.00048 2.70565 R40 1.85141 0.00035 -0.00009 0.00066 0.00058 1.85199 R41 1.84195 -0.00012 0.00023 -0.00042 -0.00019 1.84176 R42 2.52120 -0.00019 0.00017 -0.00029 -0.00013 2.52108 R43 2.28826 -0.00043 -0.00019 -0.00001 -0.00019 2.28807 R44 1.85782 -0.00025 0.00014 -0.00056 -0.00041 1.85740 R45 2.89920 -0.00021 0.00042 -0.00097 -0.00056 2.89865 R46 2.07464 -0.00020 -0.00021 0.00001 -0.00020 2.07444 R47 2.70008 0.00005 0.00001 0.00018 0.00018 2.70026 R48 2.87642 0.00001 0.00022 -0.00087 -0.00065 2.87578 R49 2.92188 -0.00002 0.00008 -0.00009 -0.00001 2.92187 R50 2.07093 -0.00012 -0.00017 -0.00006 -0.00022 2.07070 R51 2.69132 0.00009 -0.00016 0.00058 0.00042 2.69174 R52 2.64980 0.00012 -0.00016 0.00039 0.00023 2.65003 R53 2.90495 -0.00003 0.00023 -0.00079 -0.00056 2.90440 R54 2.07767 -0.00011 -0.00014 -0.00003 -0.00018 2.07749 R55 2.67775 0.00015 0.00018 -0.00009 0.00009 2.67784 R56 2.97814 -0.00036 -0.00052 -0.00021 -0.00072 2.97742 R57 2.06612 -0.00014 -0.00022 0.00004 -0.00018 2.06594 R58 2.69820 0.00010 0.00027 -0.00034 -0.00007 2.69813 R59 2.05679 -0.00005 0.00005 -0.00033 -0.00028 2.05651 R60 2.72053 0.00036 -0.00037 0.00086 0.00049 2.72103 R61 1.84195 0.00004 0.00015 -0.00012 0.00003 1.84197 R62 1.84761 0.00026 -0.00019 0.00075 0.00056 1.84817 R63 2.52380 0.00005 -0.00012 0.00017 0.00004 2.52384 R64 2.29630 -0.00045 -0.00018 0.00003 -0.00015 2.29615 R65 2.72996 0.00001 -0.00003 0.00010 0.00008 2.73003 R66 2.05865 -0.00014 -0.00008 -0.00025 -0.00033 2.05832 R67 2.06413 -0.00012 -0.00005 -0.00025 -0.00030 2.06383 R68 2.06404 -0.00010 -0.00004 -0.00024 -0.00028 2.06376 R69 2.94384 0.00002 0.00044 -0.00064 -0.00021 2.94364 R70 2.06852 -0.00025 -0.00019 -0.00027 -0.00046 2.06806 R71 2.66538 -0.00006 -0.00003 -0.00014 -0.00018 2.66520 R72 2.90076 0.00017 0.00019 0.00025 0.00044 2.90120 R73 2.93562 -0.00003 -0.00003 0.00010 0.00007 2.93569 R74 2.06506 -0.00020 -0.00012 -0.00023 -0.00035 2.06471 R75 2.73621 0.00003 -0.00010 0.00034 0.00023 2.73644 R76 2.59958 -0.00003 -0.00001 -0.00002 -0.00003 2.59954 R77 2.90342 0.00012 0.00009 0.00032 0.00041 2.90383 R78 2.07772 -0.00022 -0.00023 0.00005 -0.00018 2.07754 R79 2.69186 0.00001 0.00003 0.00000 0.00003 2.69189 R80 2.89340 0.00018 0.00010 -0.00036 -0.00026 2.89314 R81 2.07182 -0.00018 -0.00016 -0.00011 -0.00026 2.07156 R82 2.67441 -0.00018 0.00047 -0.00098 -0.00051 2.67390 R83 2.07302 -0.00011 -0.00009 -0.00016 -0.00026 2.07276 R84 1.84208 0.00011 0.00006 0.00007 0.00013 1.84222 R85 1.83604 -0.00005 0.00010 -0.00024 -0.00014 1.83591 R86 1.84837 0.00004 0.00009 -0.00014 -0.00005 1.84832 R87 2.54620 0.00020 -0.00045 0.00107 0.00062 2.54682 R88 2.28850 -0.00037 0.00009 -0.00037 -0.00028 2.28822 R89 2.72299 -0.00001 0.00015 -0.00026 -0.00010 2.72288 R90 2.05987 -0.00013 -0.00010 -0.00021 -0.00030 2.05957 R91 2.06676 -0.00011 -0.00006 -0.00015 -0.00022 2.06654 R92 2.06465 -0.00010 -0.00009 -0.00013 -0.00022 2.06442 A1 2.17329 -0.00004 0.00036 -0.00067 -0.00031 2.17298 A2 2.12499 -0.00011 0.00051 -0.00096 -0.00045 2.12454 A3 1.98490 0.00015 -0.00087 0.00163 0.00076 1.98566 A4 1.93389 -0.00006 -0.00051 0.00100 0.00049 1.93437 A5 1.94614 -0.00002 0.00021 -0.00122 -0.00100 1.94514 A6 1.89491 0.00036 0.00024 0.00151 0.00175 1.89666 A7 1.89355 0.00012 0.00013 0.00075 0.00088 1.89443 A8 1.93337 -0.00013 -0.00071 0.00070 -0.00001 1.93336 A9 1.86095 -0.00029 0.00067 -0.00289 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-0.38432 D173 -2.45712 -0.00023 -0.00165 -0.00446 -0.00611 -2.46323 D174 2.74950 -0.00023 -0.00292 -0.00436 -0.00728 2.74221 D175 -1.47545 -0.00026 -0.00259 -0.00369 -0.00628 -1.48172 D176 0.67058 -0.00011 -0.00262 -0.00383 -0.00645 0.66413 D177 3.10045 0.00001 -0.00011 -0.00095 -0.00105 3.09940 D178 0.01881 0.00000 -0.00026 0.00276 0.00249 0.02130 D179 -3.14068 0.00000 -0.00019 0.00096 0.00077 -3.13991 D180 -1.05140 0.00001 -0.00022 0.00110 0.00088 -1.05053 D181 1.05748 0.00000 -0.00024 0.00103 0.00079 1.05827 D182 -2.55988 0.00012 0.00146 -0.00174 -0.00028 -2.56015 D183 1.60481 -0.00003 0.00129 -0.00224 -0.00095 1.60386 D184 -0.49675 -0.00004 0.00126 -0.00205 -0.00079 -0.49754 D185 1.68696 0.00015 0.00188 -0.00199 -0.00010 1.68686 D186 -0.43153 -0.00001 0.00172 -0.00250 -0.00078 -0.43231 D187 -2.53310 -0.00001 0.00168 -0.00230 -0.00062 -2.53372 D188 -0.51253 0.00004 0.00155 -0.00251 -0.00096 -0.51349 D189 -2.63102 -0.00012 0.00138 -0.00302 -0.00164 -2.63266 D190 1.55060 -0.00012 0.00135 -0.00282 -0.00147 1.54912 D191 -0.68461 0.00000 -0.00083 0.00119 0.00036 -0.68425 D192 -2.74254 0.00002 -0.00041 0.00121 0.00080 -2.74175 D193 1.49017 0.00002 -0.00031 0.00214 0.00183 1.49200 D194 -1.44065 -0.00005 -0.00534 -0.00755 -0.01289 -1.45354 D195 1.66834 0.00009 -0.00254 -0.00243 -0.00497 1.66337 D196 0.60500 -0.00011 -0.00550 -0.00770 -0.01320 0.59180 D197 -2.56919 0.00003 -0.00270 -0.00258 -0.00528 -2.57447 D198 2.63169 -0.00010 -0.00585 -0.00775 -0.01360 2.61809 D199 -0.54251 0.00004 -0.00305 -0.00263 -0.00568 -0.54819 D200 1.70325 0.00000 0.00130 -0.00355 -0.00225 1.70100 D201 -0.39894 -0.00002 0.00136 -0.00409 -0.00273 -0.40167 D202 -2.47803 -0.00002 0.00148 -0.00418 -0.00270 -2.48073 D203 -0.37537 0.00000 0.00144 -0.00381 -0.00236 -0.37773 D204 -2.47757 -0.00003 0.00151 -0.00435 -0.00284 -2.48041 D205 1.72654 -0.00002 0.00163 -0.00444 -0.00281 1.72372 D206 -2.47295 0.00003 0.00135 -0.00304 -0.00169 -2.47464 D207 1.70804 0.00000 0.00141 -0.00358 -0.00217 1.70587 D208 -0.37105 0.00001 0.00153 -0.00368 -0.00214 -0.37319 D209 1.12904 0.00004 -0.00091 0.00209 0.00118 1.13022 D210 -0.97876 0.00005 -0.00070 0.00171 0.00101 -0.97775 D211 -3.01598 -0.00006 -0.00105 0.00164 0.00059 -3.01539 D212 0.60357 -0.00004 -0.00141 -0.00045 -0.00187 0.60170 D213 2.73995 -0.00005 -0.00168 0.00033 -0.00135 2.73860 D214 -1.50351 0.00005 -0.00162 0.00060 -0.00102 -1.50453 D215 -0.68287 0.00004 -0.00066 0.00311 0.00245 -0.68041 D216 1.32406 -0.00001 -0.00047 0.00283 0.00237 1.32642 D217 -2.95655 -0.00009 -0.00088 0.00306 0.00218 -2.95437 D218 1.41368 0.00005 -0.00088 0.00387 0.00299 1.41668 D219 -2.86258 0.00000 -0.00069 0.00360 0.00290 -2.85967 D220 -0.86000 -0.00008 -0.00110 0.00383 0.00272 -0.85728 D221 -2.77246 0.00009 -0.00098 0.00418 0.00320 -2.76926 D222 -0.76553 0.00004 -0.00079 0.00390 0.00312 -0.76242 D223 1.23704 -0.00004 -0.00120 0.00413 0.00293 1.23997 D224 -2.83189 0.00000 0.00200 -0.00657 -0.00457 -2.83647 D225 -0.71069 -0.00002 0.00230 -0.00705 -0.00475 -0.71543 D226 1.38238 0.00002 0.00225 -0.00682 -0.00457 1.37781 D227 -0.95383 -0.00001 -0.00169 -0.00009 -0.00178 -0.95561 D228 1.10546 -0.00003 -0.00115 0.00042 -0.00073 1.10473 D229 -3.08143 -0.00008 -0.00145 0.00003 -0.00142 -3.08285 D230 -2.96633 0.00002 -0.00197 0.00065 -0.00132 -2.96765 D231 -0.90704 0.00000 -0.00143 0.00116 -0.00027 -0.90731 D232 1.18926 -0.00005 -0.00173 0.00077 -0.00096 1.18830 D233 1.28256 0.00002 -0.00189 0.00099 -0.00090 1.28166 D234 -2.94133 0.00000 -0.00135 0.00150 0.00015 -2.94118 D235 -0.84503 -0.00005 -0.00165 0.00111 -0.00054 -0.84557 D236 1.12852 0.00001 -0.00086 0.00174 0.00089 1.12941 D237 -1.09624 -0.00009 -0.00117 0.00153 0.00036 -1.09588 D238 -3.13823 -0.00008 -0.00113 0.00169 0.00056 -3.13767 D239 3.10592 0.00006 0.00083 0.00451 0.00534 3.11126 D240 -0.00363 -0.00009 -0.00191 -0.00055 -0.00246 -0.00610 D241 3.12182 0.00000 -0.00110 0.00118 0.00008 3.12189 D242 -1.07273 0.00002 -0.00116 0.00144 0.00028 -1.07245 D243 1.03247 0.00000 -0.00120 0.00136 0.00017 1.03264 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.125812 0.001800 NO RMS Displacement 0.027091 0.001200 NO Predicted change in Energy=-6.439644D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:10:32 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 7.851029 -0.608059 0.268716 2 6 0 5.825358 0.565752 0.706224 3 6 0 6.537328 1.847472 0.279772 4 6 0 7.995034 1.821155 0.776848 5 6 0 8.599045 0.463553 0.572074 6 1 0 6.025816 2.697799 0.747478 7 1 0 8.539621 2.567109 0.187652 8 1 0 9.672516 0.338428 0.659229 9 1 0 5.789116 0.484805 1.801032 10 8 0 6.484111 -0.600897 0.182852 11 8 0 4.537685 0.569266 0.167123 12 8 0 6.559240 1.952835 -1.138094 13 1 0 5.644039 2.098428 -1.425272 14 8 0 8.081230 2.257779 2.135132 15 1 0 8.005007 1.476076 2.704595 16 6 0 8.469656 -1.952635 -0.009374 17 8 0 8.014855 -2.661500 -1.062671 18 8 0 9.348794 -2.398694 0.691004 19 6 0 7.263753 -2.051241 -2.129889 20 1 0 7.530976 -0.998337 -2.257464 21 1 0 7.535431 -2.608977 -3.028189 22 1 0 6.190823 -2.136987 -1.947803 23 6 0 2.328121 0.252919 1.091640 24 6 0 1.140223 -0.405139 -0.916745 25 6 0 1.852054 -1.747086 -0.637143 26 6 0 3.356319 -1.490784 -0.454855 27 6 0 3.630339 -0.425246 0.669567 28 1 0 1.775455 -0.462693 1.713483 29 1 0 1.733050 -2.371593 -1.533044 30 1 0 3.827459 -2.438726 -0.166476 31 1 0 4.071923 -0.906721 1.544160 32 1 0 1.383612 -0.087064 -1.932795 33 8 0 1.548950 0.624935 -0.050253 34 8 0 -0.292652 -0.513228 -0.943540 35 8 0 1.366555 -2.416645 0.514654 36 1 0 0.526639 -2.855143 0.264211 37 8 0 3.845625 -1.054518 -1.711769 38 1 0 4.516484 -0.375428 -1.515146 39 6 0 2.560016 1.512074 1.931877 40 8 0 1.707422 2.518406 1.731395 41 8 0 3.434488 1.551325 2.768406 42 6 0 -2.174282 0.574668 0.038932 43 6 0 -3.855914 -1.075842 -0.407108 44 6 0 -3.175570 -1.806309 0.773673 45 6 0 -1.645280 -1.832991 0.633368 46 6 0 -1.035225 -0.424597 0.277397 47 1 0 -2.682600 0.755187 0.995001 48 1 0 -3.530097 -2.846919 0.767794 49 1 0 -1.249397 -2.164429 1.597018 50 1 0 -0.405479 -0.059812 1.086503 51 1 0 -3.988587 -1.747021 -1.263045 52 8 0 -3.081253 0.008894 -0.909282 53 8 0 -5.100524 -0.641226 0.071011 54 8 0 -3.457137 -1.179171 2.012810 55 1 0 -4.420150 -1.035498 2.058239 56 8 0 -1.264624 -2.803776 -0.341958 57 1 0 -1.035721 -2.289808 -1.141921 58 6 0 -1.660563 1.922400 -0.446426 59 8 0 -2.379745 2.425519 -1.453089 60 8 0 -0.732574 2.500257 0.083961 61 6 0 -1.976571 3.730167 -1.924704 62 1 0 -2.669670 3.967690 -2.730677 63 1 0 -2.048780 4.461766 -1.117053 64 1 0 -0.948980 3.694189 -2.292721 65 6 0 -7.512671 -0.567215 -0.066072 66 6 0 -7.064415 1.676592 0.710691 67 6 0 -6.144657 2.023066 -0.492370 68 6 0 -6.157481 0.904080 -1.545444 69 6 0 -6.179851 -0.467779 -0.866164 70 1 0 -8.261842 -1.026108 -0.718614 71 1 0 -5.118431 2.163536 -0.123884 72 1 0 -7.106289 0.992747 -2.087295 73 1 0 -6.128764 -1.269101 -1.613405 74 1 0 -6.484309 1.257033 1.536049 75 8 0 -8.039862 0.689429 0.297298 76 8 0 -7.737985 2.778856 1.183608 77 1 0 -7.933830 3.338751 0.409970 78 8 0 -6.613516 3.233489 -1.079063 79 1 0 -6.221203 3.281385 -1.966558 80 8 0 -5.149102 1.089199 -2.520651 81 1 0 -4.279530 1.014166 -2.079209 82 6 0 -7.316478 -1.485778 1.148318 83 8 0 -7.459060 -2.774297 0.779895 84 8 0 -7.045975 -1.124613 2.271974 85 1 0 1.063744 2.309216 1.018653 86 6 0 -7.259318 -3.744981 1.825856 87 1 0 -7.431589 -4.715267 1.360346 88 1 0 -6.240789 -3.680558 2.218712 89 1 0 -7.966561 -3.575079 2.640951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1385354 0.0216580 0.0204187 Leave Link 202 at Thu Mar 27 08:10:32 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7734.5293871016 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:10:32 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 699 699 699 704 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:10:35 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:10:35 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.001898 -0.000750 -0.001340 Rot= 1.000000 0.000020 -0.000004 0.000105 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= -2856.86282932774 Leave Link 401 at Thu Mar 27 08:10:40 2014, MaxMem= 1048576000 cpu: 43.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96959377046 DIIS: error= 7.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96959377046 IErMin= 1 ErrMin= 7.89D-04 ErrMax= 7.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 1.63D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.343 Goal= None Shift= 0.000 RMSDP=8.23D-05 MaxDP=6.64D-03 OVMax= 8.22D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.23D-05 CP: 1.00D+00 E= -2856.97242785920 Delta-E= -0.002834088742 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97242785920 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 1.63D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-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= 0.210 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.27D-03 DE=-2.83D-03 OVMax= 1.87D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 1.06D+00 E= -2856.97241974880 Delta-E= 0.000008110404 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97242785920 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-05 BMatP= 3.34D-05 IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01 Coeff-Com: -0.468D-01 0.650D+00 0.397D+00 Coeff-En: 0.000D+00 0.556D+00 0.444D+00 Coeff: -0.166D-01 0.589D+00 0.427D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.15D-03 DE= 8.11D-06 OVMax= 1.55D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.86D-06 CP: 1.00D+00 1.07D+00 4.01D-01 E= -2856.97246302313 Delta-E= -0.000043274335 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97246302313 IErMin= 4 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-06 BMatP= 3.34D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.190D-01 0.227D+00 0.269D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.101D+00 0.899D+00 Coeff: -0.190D-01 0.227D+00 0.269D+00 0.523D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=4.75D-04 DE=-4.33D-05 OVMax= 6.66D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97267582814 Delta-E= -0.000212805013 Rises=F Damp=F DIIS: error= 9.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97267582814 IErMin= 1 ErrMin= 9.05D-05 ErrMax= 9.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-06 BMatP= 7.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=4.75D-04 DE=-2.13D-04 OVMax= 5.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.97268046315 Delta-E= -0.000004635001 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97268046315 IErMin= 1 ErrMin= 9.05D-05 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-06 BMatP= 7.93D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.353D+00 0.647D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.352D+00 0.648D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=5.51D-04 DE=-4.64D-06 OVMax= 8.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.92D-06 CP: 1.00D+00 9.90D-01 E= -2856.97267989038 Delta-E= 0.000000572762 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97268046315 IErMin= 1 ErrMin= 9.05D-05 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-06 BMatP= 3.61D-06 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 Coeff-Com: 0.157D-02 0.523D+00 0.475D+00 Coeff-En: 0.000D+00 0.534D+00 0.466D+00 Coeff: 0.745D-03 0.529D+00 0.470D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=3.19D-04 DE= 5.73D-07 OVMax= 4.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.00D+00 5.04D-01 E= -2856.97268317525 Delta-E= -0.000003284869 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97268317525 IErMin= 4 ErrMin= 7.76D-06 ErrMax= 7.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-08 BMatP= 3.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-02 0.319D+00 0.293D+00 0.395D+00 Coeff: -0.623D-02 0.319D+00 0.293D+00 0.395D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=2.65D-05 DE=-3.28D-06 OVMax= 3.19D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.01D+00 4.95D-01 4.71D-01 E= -2856.97268324607 Delta-E= -0.000000070813 Rises=F Damp=F DIIS: error= 5.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97268324607 IErMin= 5 ErrMin= 5.82D-07 ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-10 BMatP= 9.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.125D+00 0.115D+00 0.174D+00 0.588D+00 Coeff: -0.274D-02 0.125D+00 0.115D+00 0.174D+00 0.588D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=4.08D-06 DE=-7.08D-08 OVMax= 4.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.16D-08 CP: 1.00D+00 1.01D+00 4.95D-01 4.75D-01 9.02D-01 E= -2856.97268324671 Delta-E= -0.000000000644 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97268324671 IErMin= 6 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 8.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-03 0.178D-01 0.162D-01 0.334D-01 0.325D+00 0.608D+00 Coeff: -0.511D-03 0.178D-01 0.162D-01 0.334D-01 0.325D+00 0.608D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=2.09D-06 DE=-6.44D-10 OVMax= 3.51D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.01D+00 4.95D-01 4.78D-01 9.42D-01 CP: 7.44D-01 E= -2856.97268324693 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97268324693 IErMin= 7 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-04-0.225D-02-0.218D-02 0.239D-02 0.143D+00 0.394D+00 Coeff-Com: 0.465D+00 Coeff: -0.333D-04-0.225D-02-0.218D-02 0.239D-02 0.143D+00 0.394D+00 Coeff: 0.465D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.81D-09 MaxDP=1.05D-06 DE=-2.18D-10 OVMax= 1.65D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.47D-09 CP: 1.00D+00 1.01D+00 4.95D-01 4.80D-01 9.50D-01 CP: 7.78D-01 5.74D-01 E= -2856.97268324682 Delta-E= 0.000000000109 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97268324693 IErMin= 8 ErrMin= 5.09D-08 ErrMax= 5.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 4.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-04-0.342D-02-0.318D-02-0.258D-02 0.439D-01 0.155D+00 Coeff-Com: 0.266D+00 0.545D+00 Coeff: 0.378D-04-0.342D-02-0.318D-02-0.258D-02 0.439D-01 0.155D+00 Coeff: 0.266D+00 0.545D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.09D-09 MaxDP=2.48D-07 DE= 1.09D-10 OVMax= 3.82D-07 SCF Done: E(RB3LYP) = -2856.97268325 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0086 KE= 2.832483250735D+03 PE=-2.215939568176D+04 EE= 8.735410360675D+03 Leave Link 502 at Thu Mar 27 08:13:51 2014, MaxMem= 1048576000 cpu: 1523.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:13:52 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:13:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 08:14:47 2014, MaxMem= 1048576000 cpu: 441.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.30761911D+00-8.44441541D-01-2.54065324D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161847 0.000127311 -0.000003277 2 6 0.000060467 0.000331836 -0.000076970 3 6 -0.000100068 -0.000157600 -0.000063574 4 6 -0.000141952 -0.000070428 -0.000065950 5 6 0.000225385 0.000051900 -0.000008936 6 1 0.000084816 -0.000024506 0.000039197 7 1 -0.000080184 -0.000034209 0.000086216 8 1 -0.000037995 -0.000002096 -0.000009775 9 1 0.000036930 0.000043166 -0.000060331 10 8 0.000384010 -0.000232911 -0.000225010 11 8 -0.000070787 0.000752207 0.000210980 12 8 0.000000280 0.000023635 0.000086432 13 1 -0.000048715 -0.000034398 -0.000027347 14 8 0.000027888 0.000115162 0.000087640 15 1 0.000002410 -0.000001757 -0.000008552 16 6 -0.000172871 -0.000729836 0.000387589 17 8 0.000168894 0.000067248 0.000259273 18 8 -0.000144918 0.000293823 -0.000459005 19 6 0.000099807 0.000122077 0.000073896 20 1 -0.000008087 -0.000007269 -0.000025818 21 1 -0.000006369 0.000070008 -0.000050476 22 1 -0.000041289 -0.000009007 -0.000012369 23 6 0.000375069 -0.000075469 -0.000217356 24 6 0.000049745 -0.000362170 -0.000291976 25 6 -0.000248297 -0.000170597 -0.000190158 26 6 -0.000064255 -0.000226117 -0.000087738 27 6 0.000017050 -0.000480952 0.000408198 28 1 0.000108067 0.000033943 -0.000023761 29 1 -0.000077064 0.000082207 0.000009542 30 1 -0.000023363 0.000047818 0.000016886 31 1 -0.000124054 0.000013522 0.000011347 32 1 0.000143375 -0.000042241 0.000140296 33 8 -0.000090825 -0.000115856 -0.000047201 34 8 -0.000037149 0.000261076 -0.000094022 35 8 0.000196741 0.000332932 0.000160379 36 1 0.000042272 0.000157005 -0.000223981 37 8 -0.000030860 -0.000089589 -0.000138313 38 1 -0.000004831 -0.000097824 -0.000017306 39 6 -0.000417117 -0.000126264 0.001070636 40 8 -0.000079513 0.000216621 -0.000301628 41 8 0.000164195 -0.000065635 -0.000601628 42 6 0.000239294 -0.000257269 0.000161116 43 6 -0.000041253 -0.000072127 0.000205179 44 6 -0.000103203 0.000027445 -0.000231758 45 6 0.000240587 -0.000144684 0.000136673 46 6 0.000055774 0.000045263 0.000376893 47 1 -0.000105636 0.000023959 -0.000157329 48 1 -0.000002469 0.000046285 0.000007455 49 1 -0.000065758 -0.000053514 -0.000089802 50 1 0.000013934 0.000088946 -0.000033979 51 1 0.000017429 0.000055156 0.000007129 52 8 -0.000089685 0.000009661 0.000027043 53 8 0.000208764 -0.000026694 -0.000088042 54 8 0.000045584 0.000119572 0.000061310 55 1 -0.000029113 0.000017749 -0.000059175 56 8 0.000019826 -0.000024549 -0.000164765 57 1 -0.000015197 -0.000121041 0.000107850 58 6 0.000146659 0.000610120 0.000453774 59 8 0.000024815 -0.000143274 -0.000044234 60 8 -0.000342119 -0.000120966 -0.000294039 61 6 -0.000010031 -0.000054552 0.000017250 62 1 0.000050589 0.000044880 0.000010769 63 1 -0.000002342 -0.000006191 0.000000576 64 1 -0.000001844 0.000031668 -0.000020534 65 6 0.000056965 0.000067626 -0.000080709 66 6 -0.000087448 -0.000016607 0.000139307 67 6 0.000196882 0.000093105 -0.000051694 68 6 -0.000000661 -0.000078521 0.000013739 69 6 -0.000266804 -0.000138117 -0.000148911 70 1 0.000085970 0.000027398 0.000071891 71 1 -0.000109849 -0.000027045 -0.000000606 72 1 0.000068377 -0.000001477 0.000049776 73 1 0.000034266 -0.000019599 0.000037427 74 1 0.000005961 0.000006222 -0.000099368 75 8 0.000031781 -0.000002131 -0.000018027 76 8 0.000086646 -0.000031694 -0.000067884 77 1 -0.000047663 0.000058035 -0.000008398 78 8 -0.000030982 0.000081018 0.000044830 79 1 -0.000007255 -0.000037292 0.000011745 80 8 -0.000036327 0.000136362 -0.000082421 81 1 0.000013036 -0.000038368 0.000105389 82 6 -0.000410251 -0.000060016 0.000301029 83 8 0.000113380 0.000004987 -0.000019371 84 8 0.000141864 0.000000787 -0.000208905 85 1 -0.000109633 -0.000081993 -0.000044687 86 6 0.000069638 -0.000002608 -0.000054289 87 1 0.000014940 0.000002382 0.000026903 88 1 -0.000038817 -0.000020140 -0.000005871 89 1 -0.000003609 -0.000004927 -0.000016303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070636 RMS 0.000173184 Leave Link 716 at Thu Mar 27 08:14:47 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 0.000531511 RMS 0.000118295 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 = .11830D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 DE= -4.70D-05 DEPred=-6.44D-05 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 6.7347D-01 3.4880D-01 Trust test= 7.30D-01 RLast= 1.16D-01 DXMaxT set to 4.00D-01 ITU= 1 1 0 -1 1 -1 1 0 -1 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00093 0.00209 0.00262 0.00336 0.00446 Eigenvalues --- 0.00472 0.00581 0.00689 0.00746 0.00792 Eigenvalues --- 0.00892 0.00979 0.01091 0.01099 0.01176 Eigenvalues --- 0.01272 0.01299 0.01321 0.01371 0.01396 Eigenvalues --- 0.01448 0.01477 0.01496 0.01512 0.01563 Eigenvalues --- 0.01609 0.01638 0.01712 0.01778 0.01847 Eigenvalues --- 0.01887 0.02037 0.02156 0.02217 0.02370 Eigenvalues --- 0.02510 0.02662 0.02856 0.02968 0.03028 Eigenvalues --- 0.03187 0.03350 0.03665 0.03678 0.03870 Eigenvalues --- 0.04084 0.04241 0.04277 0.04324 0.04405 Eigenvalues --- 0.04474 0.04567 0.04650 0.04717 0.04861 Eigenvalues --- 0.04907 0.04934 0.04983 0.05073 0.05084 Eigenvalues --- 0.05193 0.05225 0.05311 0.05344 0.05419 Eigenvalues --- 0.05482 0.05639 0.05682 0.05793 0.05928 Eigenvalues --- 0.06110 0.06161 0.06241 0.06322 0.06428 Eigenvalues --- 0.06483 0.06618 0.06691 0.06824 0.06866 Eigenvalues --- 0.06894 0.06937 0.07125 0.07210 0.07304 Eigenvalues --- 0.07424 0.07624 0.07681 0.07930 0.07962 Eigenvalues --- 0.08055 0.08853 0.09013 0.09377 0.09417 Eigenvalues --- 0.09484 0.09732 0.10122 0.10240 0.10277 Eigenvalues --- 0.10328 0.10674 0.10724 0.10729 0.11400 Eigenvalues --- 0.11444 0.12172 0.12769 0.13347 0.13487 Eigenvalues --- 0.14796 0.15241 0.15721 0.15782 0.15839 Eigenvalues --- 0.15944 0.15957 0.15993 0.15997 0.16000 Eigenvalues --- 0.16003 0.16005 0.16016 0.16022 0.16028 Eigenvalues --- 0.16049 0.16072 0.16133 0.16168 0.16262 Eigenvalues --- 0.16399 0.16510 0.16902 0.17182 0.17499 Eigenvalues --- 0.17552 0.17833 0.18199 0.18766 0.18957 Eigenvalues --- 0.19483 0.19707 0.20036 0.20141 0.20284 Eigenvalues --- 0.20600 0.20678 0.21783 0.21814 0.22130 Eigenvalues --- 0.22663 0.23470 0.23788 0.24440 0.24733 Eigenvalues --- 0.24969 0.25004 0.25027 0.25107 0.25189 Eigenvalues --- 0.25719 0.25911 0.26174 0.26325 0.26429 Eigenvalues --- 0.26832 0.27002 0.27159 0.27368 0.27541 Eigenvalues --- 0.27589 0.27621 0.27827 0.28088 0.28351 Eigenvalues --- 0.28438 0.28667 0.30241 0.30297 0.30399 Eigenvalues --- 0.30414 0.30552 0.30577 0.30643 0.30680 Eigenvalues --- 0.30755 0.30794 0.30814 0.30904 0.30916 Eigenvalues --- 0.30978 0.31049 0.31086 0.31116 0.31179 Eigenvalues --- 0.31269 0.31424 0.31567 0.31658 0.31713 Eigenvalues --- 0.31764 0.31806 0.31892 0.31923 0.31934 Eigenvalues --- 0.31954 0.32056 0.32169 0.33002 0.33431 Eigenvalues --- 0.33523 0.34214 0.36683 0.37602 0.38113 Eigenvalues --- 0.38704 0.38971 0.40062 0.40468 0.40737 Eigenvalues --- 0.40948 0.41103 0.41296 0.41641 0.41691 Eigenvalues --- 0.41907 0.42600 0.43023 0.43086 0.43171 Eigenvalues --- 0.43206 0.43500 0.43916 0.44297 0.44573 Eigenvalues --- 0.44925 0.45617 0.47266 0.50374 0.51471 Eigenvalues --- 0.52527 0.52636 0.53032 0.53112 0.53430 Eigenvalues --- 0.53503 0.53824 0.54089 0.54102 0.54192 Eigenvalues --- 0.54247 0.54354 0.54786 0.63653 0.66571 Eigenvalues --- 0.77816 0.84560 0.88453 0.89620 0.90349 Eigenvalues --- 0.96084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.44678622D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.60D-05 SmlDif= 1.00D-05 RMS Error= 0.2993913658D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.70389 0.17515 0.02563 0.00979 0.08553 Iteration 1 RMS(Cart)= 0.02069506 RMS(Int)= 0.00005313 Iteration 2 RMS(Cart)= 0.00015637 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000484 ITry= 1 IFail=0 DXMaxC= 9.37D-02 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53527 0.00011 0.00011 0.00004 0.00015 2.53541 R2 2.58823 -0.00019 -0.00027 -0.00004 -0.00030 2.58792 R3 2.84585 0.00010 0.00020 0.00015 0.00035 2.84620 R4 2.88551 -0.00027 -0.00037 -0.00030 -0.00067 2.88484 R5 2.07566 -0.00007 0.00002 -0.00035 -0.00033 2.07533 R6 2.71815 0.00028 -0.00044 0.00077 0.00034 2.71848 R7 2.63801 0.00009 0.00062 -0.00025 0.00036 2.63837 R8 2.91084 -0.00005 0.00004 -0.00018 -0.00014 2.91070 R9 2.07306 -0.00004 0.00003 -0.00017 -0.00014 2.07292 R10 2.68709 -0.00006 -0.00012 0.00014 0.00002 2.68710 R11 2.83449 0.00009 -0.00003 0.00032 0.00029 2.83479 R12 2.07024 -0.00011 0.00004 -0.00035 -0.00031 2.06993 R13 2.70106 0.00011 0.00023 -0.00017 0.00007 2.70112 R14 2.04893 -0.00004 -0.00001 -0.00010 -0.00010 2.04883 R15 2.71541 0.00049 0.00060 0.00049 0.00109 2.71650 R16 1.83339 0.00005 -0.00004 0.00013 0.00009 1.83348 R17 1.83328 -0.00001 -0.00001 0.00002 0.00001 1.83330 R18 2.54852 -0.00039 -0.00032 -0.00023 -0.00055 2.54797 R19 2.28523 -0.00048 -0.00003 -0.00044 -0.00047 2.28475 R20 2.72247 0.00006 0.00035 -0.00027 0.00008 2.72255 R21 2.06689 -0.00001 -0.00001 -0.00001 -0.00002 2.06687 R22 2.06303 0.00000 0.00009 -0.00017 -0.00007 2.06295 R23 2.06291 0.00004 0.00010 -0.00011 -0.00002 2.06289 R24 2.88691 -0.00017 -0.00033 -0.00044 -0.00077 2.88614 R25 2.07374 -0.00009 0.00007 -0.00031 -0.00024 2.07350 R26 2.70529 -0.00010 0.00028 -0.00029 -0.00002 2.70528 R27 2.89396 -0.00005 0.00009 0.00026 0.00035 2.89431 R28 2.91882 -0.00028 -0.00048 -0.00075 -0.00124 2.91758 R29 2.06384 -0.00011 0.00014 -0.00020 -0.00006 2.06379 R30 2.65835 -0.00032 -0.00033 0.00025 -0.00009 2.65826 R31 2.71591 -0.00013 0.00011 -0.00044 -0.00033 2.71558 R32 2.90412 0.00005 0.00083 -0.00011 0.00073 2.90485 R33 2.07596 -0.00005 0.00002 -0.00032 -0.00030 2.07566 R34 2.67959 -0.00036 0.00000 -0.00021 -0.00021 2.67938 R35 2.97281 0.00053 0.00103 0.00021 0.00125 2.97406 R36 2.07331 -0.00005 -0.00004 -0.00015 -0.00019 2.07311 R37 2.67887 0.00007 -0.00022 0.00001 -0.00021 2.67866 R38 2.06294 -0.00005 -0.00004 -0.00023 -0.00027 2.06267 R39 2.70565 0.00025 0.00028 0.00032 0.00060 2.70625 R40 1.85199 -0.00005 -0.00016 0.00012 -0.00003 1.85196 R41 1.84176 -0.00008 0.00012 -0.00022 -0.00009 1.84166 R42 2.52108 0.00028 -0.00001 0.00003 0.00002 2.52110 R43 2.28807 -0.00030 0.00007 -0.00034 -0.00027 2.28780 R44 1.85740 0.00012 0.00018 -0.00007 0.00010 1.85750 R45 2.89865 0.00014 0.00025 -0.00041 -0.00015 2.89850 R46 2.07444 -0.00008 -0.00002 -0.00037 -0.00039 2.07404 R47 2.70026 0.00001 0.00003 -0.00002 0.00001 2.70027 R48 2.87578 0.00023 0.00011 0.00021 0.00032 2.87609 R49 2.92187 -0.00017 -0.00003 -0.00040 -0.00043 2.92144 R50 2.07070 -0.00004 0.00004 -0.00016 -0.00012 2.07058 R51 2.69174 -0.00010 -0.00010 -0.00004 -0.00014 2.69160 R52 2.65003 -0.00013 -0.00018 0.00007 -0.00011 2.64992 R53 2.90440 0.00008 0.00024 0.00015 0.00039 2.90479 R54 2.07749 -0.00004 0.00003 -0.00018 -0.00016 2.07733 R55 2.67784 0.00006 0.00003 0.00024 0.00027 2.67811 R56 2.97742 0.00016 0.00027 0.00026 0.00053 2.97795 R57 2.06594 -0.00009 0.00000 -0.00023 -0.00024 2.06571 R58 2.69813 0.00014 0.00002 0.00005 0.00007 2.69820 R59 2.05651 0.00001 0.00007 -0.00019 -0.00013 2.05638 R60 2.72103 0.00011 -0.00027 0.00077 0.00050 2.72153 R61 1.84197 0.00003 0.00006 0.00000 0.00006 1.84203 R62 1.84817 -0.00016 -0.00021 0.00008 -0.00013 1.84804 R63 2.52384 -0.00005 -0.00010 -0.00009 -0.00018 2.52366 R64 2.29615 -0.00045 0.00000 -0.00033 -0.00032 2.29582 R65 2.73003 0.00002 0.00002 0.00008 0.00010 2.73013 R66 2.05832 -0.00003 0.00007 -0.00021 -0.00014 2.05819 R67 2.06383 -0.00001 0.00006 -0.00014 -0.00008 2.06375 R68 2.06376 0.00000 0.00006 -0.00012 -0.00005 2.06371 R69 2.94364 -0.00003 0.00020 -0.00020 0.00000 2.94364 R70 2.06806 -0.00011 0.00003 -0.00038 -0.00035 2.06771 R71 2.66520 0.00003 0.00017 -0.00042 -0.00025 2.66495 R72 2.90120 0.00007 -0.00007 0.00033 0.00026 2.90147 R73 2.93569 -0.00002 0.00007 -0.00005 0.00002 2.93570 R74 2.06471 -0.00007 0.00004 -0.00029 -0.00025 2.06445 R75 2.73644 0.00002 0.00003 -0.00015 -0.00013 2.73631 R76 2.59954 -0.00002 0.00000 -0.00011 -0.00012 2.59943 R77 2.90383 0.00003 -0.00019 0.00043 0.00025 2.90407 R78 2.07754 -0.00011 -0.00002 -0.00033 -0.00035 2.07719 R79 2.69189 0.00003 -0.00001 0.00006 0.00005 2.69194 R80 2.89314 0.00007 0.00007 0.00031 0.00039 2.89353 R81 2.07156 -0.00008 0.00001 -0.00026 -0.00025 2.07131 R82 2.67390 -0.00002 0.00022 -0.00029 -0.00006 2.67383 R83 2.07276 -0.00001 0.00008 -0.00020 -0.00012 2.07264 R84 1.84222 0.00005 -0.00001 0.00013 0.00011 1.84233 R85 1.83591 -0.00001 0.00006 -0.00009 -0.00003 1.83587 R86 1.84832 0.00006 0.00004 0.00007 0.00012 1.84843 R87 2.54682 0.00001 -0.00029 0.00045 0.00015 2.54697 R88 2.28822 -0.00016 0.00015 -0.00043 -0.00029 2.28793 R89 2.72288 -0.00001 0.00006 -0.00009 -0.00003 2.72286 R90 2.05957 -0.00002 0.00006 -0.00016 -0.00011 2.05946 R91 2.06654 -0.00004 0.00003 -0.00016 -0.00013 2.06641 R92 2.06442 -0.00001 0.00004 -0.00010 -0.00007 2.06436 A1 2.17298 0.00003 0.00018 -0.00035 -0.00017 2.17282 A2 2.12454 0.00014 0.00026 -0.00005 0.00021 2.12475 A3 1.98566 -0.00017 -0.00043 0.00040 -0.00004 1.98562 A4 1.93437 0.00000 -0.00018 0.00004 -0.00014 1.93423 A5 1.94514 0.00001 0.00019 -0.00025 -0.00007 1.94507 A6 1.89666 -0.00004 -0.00026 0.00029 0.00003 1.89669 A7 1.89443 -0.00004 -0.00007 -0.00004 -0.00011 1.89432 A8 1.93336 -0.00003 -0.00029 -0.00005 -0.00034 1.93302 A9 1.85873 0.00011 0.00064 0.00000 0.00065 1.85938 A10 1.91430 0.00000 0.00000 -0.00017 -0.00017 1.91412 A11 1.89037 0.00002 -0.00004 0.00023 0.00019 1.89056 A12 1.92609 -0.00004 0.00000 0.00025 0.00024 1.92633 A13 1.89327 -0.00007 -0.00029 -0.00043 -0.00072 1.89255 A14 1.88437 0.00007 0.00010 0.00030 0.00040 1.88477 A15 1.95505 0.00002 0.00023 -0.00019 0.00004 1.95509 A16 1.93103 0.00006 0.00007 0.00055 0.00063 1.93165 A17 1.86005 -0.00003 -0.00014 -0.00019 -0.00033 1.85972 A18 1.93747 -0.00003 -0.00010 -0.00004 -0.00013 1.93734 A19 1.92058 0.00000 0.00002 0.00004 0.00006 1.92064 A20 1.96268 0.00002 0.00022 0.00008 0.00030 1.96298 A21 1.84742 -0.00003 -0.00010 -0.00051 -0.00062 1.84680 A22 2.12857 -0.00009 -0.00029 0.00021 -0.00008 2.12849 A23 2.06918 0.00004 0.00006 -0.00007 -0.00001 2.06917 A24 2.08537 0.00005 0.00022 -0.00013 0.00009 2.08546 A25 2.02473 -0.00001 0.00003 -0.00073 -0.00070 2.02403 A26 2.03273 0.00008 0.00018 -0.00012 0.00006 2.03279 A27 1.86684 0.00002 0.00008 0.00014 0.00022 1.86706 A28 1.88277 -0.00002 -0.00006 -0.00004 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2.89546 D154 -1.29085 0.00002 0.00043 -0.00212 -0.00168 -1.29253 D155 0.73519 -0.00004 -0.00012 -0.00186 -0.00198 0.73321 D156 -1.30404 0.00007 0.00047 -0.00272 -0.00225 -1.30629 D157 0.79069 0.00008 0.00037 -0.00215 -0.00178 0.78891 D158 2.81674 0.00001 -0.00019 -0.00190 -0.00209 2.81465 D159 0.85470 -0.00007 -0.00088 -0.00011 -0.00099 0.85371 D160 2.99859 0.00001 -0.00087 0.00037 -0.00050 2.99809 D161 -1.24164 -0.00001 -0.00080 0.00032 -0.00048 -1.24212 D162 -2.13496 0.00004 0.00061 0.00555 0.00616 -2.12880 D163 -0.09150 0.00005 0.00017 0.00491 0.00508 -0.08642 D164 2.00704 0.00003 -0.00010 0.00587 0.00577 2.01281 D165 2.08057 0.00004 0.00081 0.00526 0.00607 2.08664 D166 -2.15915 0.00005 0.00037 0.00462 0.00499 -2.15416 D167 -0.06062 0.00003 0.00010 0.00558 0.00568 -0.05494 D168 0.02123 0.00000 0.00091 0.00471 0.00563 0.02686 D169 2.06469 0.00001 0.00048 0.00407 0.00455 2.06924 D170 -2.11996 -0.00001 0.00021 0.00503 0.00524 -2.11472 D171 1.80324 -0.00004 0.00029 -0.00085 -0.00056 1.80267 D172 -0.38432 0.00008 0.00014 -0.00016 -0.00002 -0.38433 D173 -2.46323 -0.00002 -0.00005 -0.00080 -0.00085 -2.46408 D174 2.74221 -0.00001 0.00272 -0.00526 -0.00255 2.73967 D175 -1.48172 -0.00004 0.00232 -0.00465 -0.00233 -1.48405 D176 0.66413 -0.00002 0.00239 -0.00445 -0.00206 0.66207 D177 3.09940 0.00005 0.00096 -0.00109 -0.00012 3.09927 D178 0.02130 -0.00005 -0.00124 0.00103 -0.00021 0.02109 D179 -3.13991 0.00001 -0.00030 0.00009 -0.00021 -3.14012 D180 -1.05053 0.00001 -0.00032 0.00008 -0.00025 -1.05078 D181 1.05827 0.00000 -0.00031 0.00000 -0.00031 1.05797 D182 -2.56015 -0.00001 0.00034 0.00240 0.00274 -2.55742 D183 1.60386 0.00006 0.00056 0.00245 0.00300 1.60686 D184 -0.49754 -0.00001 0.00058 0.00140 0.00198 -0.49556 D185 1.68686 -0.00002 0.00046 0.00212 0.00257 1.68943 D186 -0.43231 0.00005 0.00068 0.00216 0.00284 -0.42947 D187 -2.53372 -0.00002 0.00071 0.00112 0.00182 -2.53190 D188 -0.51349 -0.00003 0.00061 0.00136 0.00198 -0.51151 D189 -2.63266 0.00003 0.00083 0.00141 0.00224 -2.63041 D190 1.54912 -0.00003 0.00086 0.00036 0.00122 1.55035 D191 -0.68425 0.00001 -0.00045 -0.00154 -0.00199 -0.68624 D192 -2.74175 -0.00001 -0.00041 -0.00141 -0.00182 -2.74356 D193 1.49200 -0.00004 -0.00061 -0.00153 -0.00213 1.48987 D194 -1.45354 0.00013 0.00063 0.00882 0.00945 -1.44409 D195 1.66337 -0.00009 -0.00175 0.00639 0.00464 1.66802 D196 0.59180 0.00010 0.00076 0.00776 0.00852 0.60032 D197 -2.57447 -0.00011 -0.00162 0.00533 0.00371 -2.57076 D198 2.61809 0.00013 0.00074 0.00830 0.00904 2.62712 D199 -0.54819 -0.00008 -0.00164 0.00587 0.00423 -0.54396 D200 1.70100 -0.00001 0.00163 -0.00077 0.00087 1.70186 D201 -0.40167 0.00000 0.00175 -0.00096 0.00079 -0.40088 D202 -2.48073 0.00001 0.00170 -0.00058 0.00112 -2.47961 D203 -0.37773 0.00001 0.00172 -0.00083 0.00090 -0.37684 D204 -2.48041 0.00002 0.00184 -0.00102 0.00082 -2.47958 D205 1.72372 0.00003 0.00179 -0.00064 0.00115 1.72487 D206 -2.47464 -0.00002 0.00170 -0.00087 0.00083 -2.47382 D207 1.70587 -0.00001 0.00182 -0.00106 0.00076 1.70663 D208 -0.37319 0.00000 0.00177 -0.00068 0.00108 -0.37210 D209 1.13022 -0.00001 -0.00077 0.00071 -0.00007 1.13015 D210 -0.97775 0.00004 -0.00063 0.00085 0.00022 -0.97753 D211 -3.01539 -0.00003 -0.00074 0.00044 -0.00030 -3.01568 D212 0.60170 0.00004 -0.00106 0.00263 0.00157 0.60327 D213 2.73860 -0.00002 -0.00118 0.00236 0.00118 2.73978 D214 -1.50453 0.00001 -0.00123 0.00277 0.00155 -1.50299 D215 -0.68041 0.00001 -0.00170 0.00183 0.00013 -0.68028 D216 1.32642 0.00001 -0.00152 0.00187 0.00036 1.32678 D217 -2.95437 -0.00002 -0.00156 0.00136 -0.00021 -2.95458 D218 1.41668 0.00000 -0.00189 0.00177 -0.00012 1.41656 D219 -2.85967 -0.00001 -0.00171 0.00182 0.00011 -2.85956 D220 -0.85728 -0.00003 -0.00176 0.00130 -0.00046 -0.85774 D221 -2.76926 0.00004 -0.00194 0.00206 0.00012 -2.76914 D222 -0.76242 0.00003 -0.00176 0.00210 0.00035 -0.76207 D223 1.23997 0.00000 -0.00181 0.00159 -0.00022 1.23975 D224 -2.83647 0.00002 0.00223 0.00073 0.00296 -2.83351 D225 -0.71543 -0.00001 0.00220 0.00101 0.00322 -0.71222 D226 1.37781 0.00003 0.00221 0.00134 0.00354 1.38135 D227 -0.95561 0.00001 0.00070 -0.00272 -0.00202 -0.95763 D228 1.10473 -0.00003 0.00045 -0.00260 -0.00215 1.10258 D229 -3.08285 0.00002 0.00057 -0.00219 -0.00162 -3.08447 D230 -2.96765 0.00001 0.00048 -0.00274 -0.00226 -2.96991 D231 -0.90731 -0.00003 0.00022 -0.00262 -0.00240 -0.90970 D232 1.18830 0.00002 0.00035 -0.00221 -0.00186 1.18644 D233 1.28166 -0.00004 0.00031 -0.00252 -0.00221 1.27945 D234 -2.94118 -0.00008 0.00006 -0.00241 -0.00235 -2.94353 D235 -0.84557 -0.00003 0.00018 -0.00200 -0.00182 -0.84738 D236 1.12941 0.00003 -0.00025 0.00027 0.00001 1.12942 D237 -1.09588 0.00001 -0.00008 -0.00036 -0.00044 -1.09632 D238 -3.13767 -0.00001 -0.00025 -0.00020 -0.00045 -3.13812 D239 3.11126 -0.00014 -0.00168 -0.00217 -0.00385 3.10742 D240 -0.00610 0.00007 0.00067 0.00021 0.00088 -0.00522 D241 3.12189 0.00000 -0.00052 0.00139 0.00087 3.12276 D242 -1.07245 0.00001 -0.00061 0.00157 0.00097 -1.07148 D243 1.03264 0.00001 -0.00057 0.00149 0.00093 1.03356 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.093679 0.001800 NO RMS Displacement 0.020707 0.001200 NO Predicted change in Energy=-2.216277D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:14:48 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 7.852642 -0.594953 0.261928 2 6 0 5.821620 0.571631 0.691130 3 6 0 6.523260 1.852820 0.247575 4 6 0 7.982930 1.841439 0.739188 5 6 0 8.594835 0.484883 0.550407 6 1 0 6.008682 2.705000 0.708318 7 1 0 8.520490 2.582730 0.138080 8 1 0 9.669140 0.367259 0.637041 9 1 0 5.790990 0.502530 1.786744 10 8 0 6.485772 -0.596549 0.177602 11 8 0 4.531089 0.561375 0.158489 12 8 0 6.538476 1.943002 -1.171434 13 1 0 5.620910 2.077659 -1.456558 14 8 0 8.071784 2.297539 2.090922 15 1 0 8.002201 1.523401 2.671474 16 6 0 8.478597 -1.939444 -0.000743 17 8 0 8.024847 -2.663976 -1.043408 18 8 0 9.365540 -2.369121 0.699604 19 6 0 7.266150 -2.070512 -2.114775 20 1 0 7.524464 -1.016839 -2.253759 21 1 0 7.539999 -2.634734 -3.008307 22 1 0 6.194450 -2.163285 -1.928978 23 6 0 2.332218 0.239314 1.102989 24 6 0 1.139091 -0.416538 -0.903650 25 6 0 1.846382 -1.759664 -0.621812 26 6 0 3.352399 -1.509522 -0.442206 27 6 0 3.633147 -0.435925 0.673786 28 1 0 1.784038 -0.477580 1.727099 29 1 0 1.722859 -2.386541 -1.515249 30 1 0 3.816661 -2.457942 -0.144767 31 1 0 4.084452 -0.910429 1.547047 32 1 0 1.385673 -0.099335 -1.919170 33 8 0 1.548143 0.611831 -0.035366 34 8 0 -0.294041 -0.518578 -0.931242 35 8 0 1.359496 -2.422473 0.533162 36 1 0 0.519217 -2.860156 0.282583 37 8 0 3.845684 -1.089371 -1.702925 38 1 0 4.513462 -0.405452 -1.512901 39 6 0 2.565062 1.499310 1.942038 40 8 0 1.707164 2.502279 1.747348 41 8 0 3.450146 1.544534 2.766815 42 6 0 -2.171391 0.573893 0.053802 43 6 0 -3.854888 -1.070716 -0.405998 44 6 0 -3.182024 -1.805884 0.775853 45 6 0 -1.650906 -1.836709 0.643349 46 6 0 -1.035677 -0.429440 0.290601 47 1 0 -2.683242 0.750547 1.008467 48 1 0 -3.539565 -2.845343 0.765811 49 1 0 -1.260969 -2.169744 1.608730 50 1 0 -0.404349 -0.068041 1.099906 51 1 0 -3.983808 -1.738693 -1.264924 52 8 0 -3.076245 0.014682 -0.900319 53 8 0 -5.101591 -0.636400 0.066741 54 8 0 -3.468213 -1.180768 2.015114 55 1 0 -4.431045 -1.034158 2.055328 56 8 0 -1.268406 -2.808415 -0.330393 57 1 0 -1.034554 -2.295195 -1.129319 58 6 0 -1.654297 1.923662 -0.422754 59 8 0 -2.367154 2.430585 -1.431874 60 8 0 -0.729756 2.499247 0.115672 61 6 0 -1.960959 3.737202 -1.895535 62 1 0 -2.648502 3.978282 -2.705105 63 1 0 -2.038652 4.465395 -1.085378 64 1 0 -0.930955 3.703014 -2.256831 65 6 0 -7.513065 -0.563088 -0.082981 66 6 0 -7.074367 1.678261 0.705846 67 6 0 -6.146432 2.031144 -0.489059 68 6 0 -6.150305 0.916987 -1.547501 69 6 0 -6.176126 -0.458632 -0.875525 70 1 0 -8.257327 -1.021536 -0.741114 71 1 0 -5.123336 2.171012 -0.112285 72 1 0 -7.095005 1.007314 -2.095946 73 1 0 -6.120361 -1.256439 -1.626090 74 1 0 -6.499356 1.256499 1.533465 75 8 0 -8.044991 0.691081 0.281526 76 8 0 -7.753068 2.777661 1.177911 77 1 0 -7.945508 3.339756 0.404939 78 8 0 -6.612453 3.243917 -1.073222 79 1 0 -6.216065 3.294875 -1.958714 80 8 0 -5.135035 1.108828 -2.514173 81 1 0 -4.268922 1.032876 -2.066004 82 6 0 -7.320832 -1.485892 1.129001 83 8 0 -7.447352 -2.773805 0.752386 84 8 0 -7.060971 -1.128026 2.256053 85 1 0 1.058506 2.289522 1.040123 86 6 0 -7.244537 -3.748308 1.794176 87 1 0 -7.402492 -4.717775 1.322062 88 1 0 -6.229844 -3.674945 2.195113 89 1 0 -7.959665 -3.591026 2.604865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387219 0.0216712 0.0204144 Leave Link 202 at Thu Mar 27 08:14:48 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7735.4060266503 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:14:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 699 699 704 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:14:50 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:14:51 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.000133 0.000635 0.000603 Rot= 1.000000 0.000110 0.000012 -0.000062 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= -2856.86274583951 Leave Link 401 at Thu Mar 27 08:14:56 2014, MaxMem= 1048576000 cpu: 44.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97085329236 DIIS: error= 7.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97085329236 IErMin= 1 ErrMin= 7.18D-04 ErrMax= 7.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-04 BMatP= 8.80D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.340 Goal= None Shift= 0.000 RMSDP=6.11D-05 MaxDP=3.97D-03 OVMax= 5.12D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.11D-05 CP: 1.00D+00 E= -2856.97241983910 Delta-E= -0.001566546734 Rises=F Damp=F DIIS: error= 7.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97241983910 IErMin= 2 ErrMin= 7.96D-05 ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 8.80D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-01 0.106D+01 Coeff: -0.592D-01 0.106D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=7.43D-04 DE=-1.57D-03 OVMax= 9.11D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 9.82D-06 CP: 1.00D+00 1.07D+00 E= -2856.97241875010 Delta-E= 0.000001088994 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97241983910 IErMin= 2 ErrMin= 7.96D-05 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 1.64D-05 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: -0.474D-01 0.639D+00 0.409D+00 Coeff-En: 0.000D+00 0.519D+00 0.481D+00 Coeff: -0.222D-01 0.575D+00 0.447D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=6.63D-04 DE= 1.09D-06 OVMax= 8.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.97269776918 Delta-E= -0.000279019077 Rises=F Damp=F DIIS: error= 9.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97269776918 IErMin= 1 ErrMin= 9.16D-05 ErrMax= 9.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=6.63D-04 DE=-2.79D-04 OVMax= 9.56D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 E= -2856.97269370319 Delta-E= 0.000004065991 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97269776918 IErMin= 1 ErrMin= 9.16D-05 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.10D-05 IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 Coeff-Com: 0.581D+00 0.419D+00 Coeff-En: 0.603D+00 0.397D+00 Coeff: 0.593D+00 0.407D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.28D-06 MaxDP=6.68D-04 DE= 4.07D-06 OVMax= 8.85D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.18D-06 CP: 1.00D+00 9.58D-01 E= -2856.97270588299 Delta-E= -0.000012179795 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97270588299 IErMin= 3 ErrMin= 5.32D-05 ErrMax= 5.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01 0.252D+00 0.738D+00 Coeff: 0.103D-01 0.252D+00 0.738D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.88D-04 DE=-1.22D-05 OVMax= 2.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.40D-07 CP: 1.00D+00 9.78D-01 7.62D-01 E= -2856.97270734790 Delta-E= -0.000001464918 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97270734790 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-02 0.152D+00 0.472D+00 0.382D+00 Coeff: -0.599D-02 0.152D+00 0.472D+00 0.382D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=3.80D-05 DE=-1.46D-06 OVMax= 6.85D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 9.78D-01 7.65D-01 4.15D-01 E= -2856.97270747955 Delta-E= -0.000000131642 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97270747955 IErMin= 5 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.668D-01 0.209D+00 0.185D+00 0.543D+00 Coeff: -0.309D-02 0.668D-01 0.209D+00 0.185D+00 0.543D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=7.68D-06 DE=-1.32D-07 OVMax= 1.44D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.00D+00 9.78D-01 7.65D-01 4.31D-01 8.41D-01 E= -2856.97270748116 Delta-E= -0.000000001612 Rises=F Damp=F DIIS: error= 8.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97270748116 IErMin= 6 ErrMin= 8.89D-07 ErrMax= 8.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-03 0.158D-01 0.499D-01 0.519D-01 0.385D+00 0.498D+00 Coeff: -0.940D-03 0.158D-01 0.499D-01 0.519D-01 0.385D+00 0.498D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=3.45D-06 DE=-1.61D-09 OVMax= 5.63D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 9.78D-01 7.66D-01 4.31D-01 9.04D-01 CP: 6.32D-01 E= -2856.97270748138 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97270748138 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 7.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-04-0.111D-03-0.119D-03 0.320D-02 0.109D+00 0.214D+00 Coeff-Com: 0.674D+00 Coeff: -0.934D-04-0.111D-03-0.119D-03 0.320D-02 0.109D+00 0.214D+00 Coeff: 0.674D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.06D-09 MaxDP=6.72D-07 DE=-2.27D-10 OVMax= 9.03D-07 SCF Done: E(RB3LYP) = -2856.97270748 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0086 KE= 2.832490825927D+03 PE=-2.216112979888D+04 EE= 8.736260238816D+03 Leave Link 502 at Thu Mar 27 08:17:44 2014, MaxMem= 1048576000 cpu: 1340.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:17:45 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:17:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 08:18:40 2014, MaxMem= 1048576000 cpu: 440.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.31497504D+00-8.54816542D-01-2.53689991D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120486 0.000023948 0.000045456 2 6 -0.000081564 0.000155309 -0.000017636 3 6 -0.000085904 -0.000089910 -0.000093925 4 6 -0.000035789 -0.000076465 -0.000052407 5 6 0.000081249 0.000065382 0.000008065 6 1 0.000025349 0.000006294 0.000035282 7 1 -0.000002330 0.000010179 -0.000012696 8 1 -0.000005437 0.000000395 0.000015598 9 1 0.000044357 0.000013480 0.000025785 10 8 0.000120362 -0.000060740 -0.000095017 11 8 -0.000113138 0.000249496 -0.000076589 12 8 0.000032522 0.000012709 0.000059856 13 1 -0.000023347 -0.000050073 0.000033088 14 8 0.000053963 0.000003380 0.000076654 15 1 -0.000033038 0.000004802 0.000014341 16 6 0.000066414 -0.000091964 0.000011523 17 8 -0.000031911 -0.000028081 0.000107103 18 8 -0.000006969 0.000022868 -0.000036882 19 6 0.000055238 0.000044871 -0.000019052 20 1 -0.000014477 -0.000025102 -0.000013976 21 1 0.000013941 0.000009219 -0.000056695 22 1 -0.000033129 0.000011217 -0.000024919 23 6 0.000193786 0.000097350 0.000035124 24 6 0.000011212 -0.000191609 0.000044331 25 6 -0.000107127 0.000026640 -0.000122363 26 6 -0.000007398 -0.000264514 -0.000089924 27 6 0.000092218 -0.000085310 0.000355554 28 1 -0.000082181 -0.000022335 -0.000085142 29 1 0.000034198 -0.000011729 -0.000046420 30 1 0.000007299 -0.000005133 0.000047088 31 1 -0.000049176 -0.000041638 0.000022075 32 1 0.000046832 -0.000016447 0.000024972 33 8 -0.000039197 -0.000026574 -0.000075042 34 8 -0.000010387 0.000158093 -0.000161532 35 8 0.000043661 0.000077886 0.000038712 36 1 0.000005046 0.000007304 -0.000037022 37 8 -0.000077869 0.000087224 0.000001218 38 1 0.000075898 -0.000025075 -0.000057151 39 6 0.000132805 0.000187592 0.000089267 40 8 -0.000022831 -0.000092950 0.000020047 41 8 0.000057821 -0.000101674 0.000005494 42 6 0.000150239 -0.000208746 -0.000025500 43 6 -0.000012478 -0.000041687 0.000032568 44 6 -0.000059008 0.000003159 -0.000110394 45 6 0.000027846 -0.000017346 -0.000023322 46 6 -0.000019294 -0.000059437 0.000198951 47 1 -0.000035579 0.000040213 0.000009211 48 1 0.000005062 -0.000001144 0.000009643 49 1 -0.000034912 -0.000026576 -0.000007416 50 1 0.000059546 -0.000007171 0.000001098 51 1 0.000014451 -0.000006849 -0.000012330 52 8 -0.000131080 0.000072816 0.000083118 53 8 0.000125450 0.000129610 -0.000062074 54 8 -0.000000183 0.000057983 0.000067925 55 1 0.000008435 0.000006764 -0.000035075 56 8 0.000106355 -0.000053498 -0.000026402 57 1 -0.000089060 0.000002458 0.000026650 58 6 -0.000184430 0.000178536 0.000251758 59 8 0.000074482 -0.000014590 -0.000031322 60 8 -0.000044215 -0.000043285 -0.000214010 61 6 0.000000150 -0.000005267 0.000018538 62 1 -0.000004414 0.000012211 -0.000016897 63 1 0.000000039 0.000014367 0.000021302 64 1 0.000016831 -0.000000037 -0.000010231 65 6 -0.000063074 0.000024210 -0.000000934 66 6 -0.000084637 0.000041383 0.000001794 67 6 0.000032128 0.000024022 -0.000032052 68 6 -0.000045683 -0.000033111 0.000060848 69 6 -0.000054229 -0.000071834 -0.000027897 70 1 -0.000044378 0.000006162 -0.000005019 71 1 0.000039490 -0.000021225 0.000006258 72 1 -0.000039083 -0.000015016 0.000038521 73 1 0.000034473 0.000020737 -0.000015603 74 1 0.000010177 -0.000006681 0.000015998 75 8 0.000016045 -0.000021066 -0.000019083 76 8 0.000007396 -0.000040375 0.000017040 77 1 0.000015776 -0.000006092 0.000018596 78 8 0.000007723 -0.000009276 -0.000016773 79 1 0.000013849 0.000007867 -0.000017695 80 8 0.000033483 0.000068268 0.000018848 81 1 0.000044741 -0.000091160 -0.000059227 82 6 0.000087881 -0.000045567 -0.000011071 83 8 -0.000020211 0.000014801 0.000003107 84 8 -0.000028054 0.000007325 -0.000012530 85 1 -0.000149847 0.000132690 -0.000025840 86 6 0.000003186 0.000031264 -0.000026219 87 1 -0.000000662 -0.000020522 -0.000013594 88 1 0.000015327 0.000011680 0.000002870 89 1 -0.000016535 -0.000009285 0.000011626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355554 RMS 0.000071185 Leave Link 716 at Thu Mar 27 08:18:40 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334869 RMS 0.000049800 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 = .49800D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 DE= -2.42D-05 DEPred=-2.22D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 6.7347D-01 2.3074D-01 Trust test= 1.09D+00 RLast= 7.69D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 0 -1 1 -1 1 0 -1 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00097 0.00210 0.00287 0.00343 0.00443 Eigenvalues --- 0.00477 0.00574 0.00696 0.00755 0.00793 Eigenvalues --- 0.00817 0.00970 0.01088 0.01115 0.01149 Eigenvalues --- 0.01271 0.01298 0.01316 0.01360 0.01394 Eigenvalues --- 0.01453 0.01472 0.01494 0.01507 0.01563 Eigenvalues --- 0.01601 0.01634 0.01713 0.01752 0.01826 Eigenvalues --- 0.01889 0.02045 0.02152 0.02217 0.02369 Eigenvalues --- 0.02568 0.02600 0.02847 0.02980 0.03032 Eigenvalues --- 0.03165 0.03364 0.03661 0.03722 0.03882 Eigenvalues --- 0.04078 0.04255 0.04294 0.04385 0.04453 Eigenvalues --- 0.04486 0.04557 0.04649 0.04748 0.04869 Eigenvalues --- 0.04923 0.04938 0.04992 0.05070 0.05111 Eigenvalues --- 0.05180 0.05211 0.05301 0.05360 0.05417 Eigenvalues --- 0.05473 0.05648 0.05692 0.05788 0.05945 Eigenvalues --- 0.06058 0.06157 0.06258 0.06301 0.06427 Eigenvalues --- 0.06482 0.06604 0.06687 0.06792 0.06865 Eigenvalues --- 0.06891 0.06954 0.07158 0.07216 0.07284 Eigenvalues --- 0.07540 0.07620 0.07680 0.07932 0.07990 Eigenvalues --- 0.08275 0.08828 0.09033 0.09402 0.09419 Eigenvalues --- 0.09498 0.09738 0.10125 0.10239 0.10277 Eigenvalues --- 0.10400 0.10672 0.10723 0.10728 0.11396 Eigenvalues --- 0.11454 0.12141 0.12742 0.13355 0.13497 Eigenvalues --- 0.14825 0.15243 0.15741 0.15838 0.15847 Eigenvalues --- 0.15934 0.15983 0.15990 0.15994 0.16000 Eigenvalues --- 0.16002 0.16008 0.16014 0.16022 0.16034 Eigenvalues --- 0.16041 0.16072 0.16153 0.16220 0.16353 Eigenvalues --- 0.16399 0.16819 0.16878 0.17180 0.17499 Eigenvalues --- 0.17640 0.17837 0.18341 0.18714 0.19153 Eigenvalues --- 0.19448 0.19685 0.20017 0.20129 0.20188 Eigenvalues --- 0.20605 0.20801 0.21786 0.21839 0.22108 Eigenvalues --- 0.22678 0.23501 0.23759 0.24469 0.24721 Eigenvalues --- 0.24987 0.25009 0.25034 0.25089 0.25232 Eigenvalues --- 0.25678 0.25884 0.26182 0.26224 0.26457 Eigenvalues --- 0.26692 0.27014 0.27133 0.27213 0.27581 Eigenvalues --- 0.27585 0.27707 0.27826 0.28060 0.28345 Eigenvalues --- 0.28402 0.28760 0.30121 0.30251 0.30400 Eigenvalues --- 0.30427 0.30565 0.30586 0.30611 0.30649 Eigenvalues --- 0.30705 0.30772 0.30814 0.30883 0.30899 Eigenvalues --- 0.30940 0.31019 0.31078 0.31129 0.31166 Eigenvalues --- 0.31237 0.31279 0.31500 0.31660 0.31705 Eigenvalues --- 0.31757 0.31779 0.31851 0.31924 0.31935 Eigenvalues --- 0.31953 0.31983 0.32164 0.32944 0.33423 Eigenvalues --- 0.33590 0.34577 0.36672 0.37453 0.38112 Eigenvalues --- 0.38679 0.38966 0.39862 0.40498 0.40732 Eigenvalues --- 0.40914 0.41045 0.41361 0.41579 0.41682 Eigenvalues --- 0.41899 0.42639 0.43024 0.43089 0.43171 Eigenvalues --- 0.43298 0.43472 0.43854 0.44276 0.44709 Eigenvalues --- 0.44980 0.45636 0.47266 0.50367 0.51494 Eigenvalues --- 0.52527 0.52637 0.53044 0.53115 0.53434 Eigenvalues --- 0.53529 0.53822 0.54093 0.54119 0.54190 Eigenvalues --- 0.54247 0.54369 0.54916 0.63711 0.66804 Eigenvalues --- 0.77775 0.84767 0.88413 0.89622 0.90324 Eigenvalues --- 0.96645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-3.17600295D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.59D-05 SmlDif= 1.00D-05 RMS Error= 0.1625859517D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.02549 -0.02477 -0.03493 0.01338 0.02083 Iteration 1 RMS(Cart)= 0.00667460 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ITry= 1 IFail=0 DXMaxC= 3.71D-02 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53541 0.00004 0.00001 0.00008 0.00010 2.53551 R2 2.58792 -0.00003 -0.00003 -0.00019 -0.00022 2.58771 R3 2.84620 0.00009 0.00004 0.00012 0.00016 2.84636 R4 2.88484 -0.00013 -0.00005 -0.00062 -0.00067 2.88417 R5 2.07533 0.00002 -0.00001 -0.00012 -0.00012 2.07521 R6 2.71848 0.00014 -0.00003 0.00077 0.00073 2.71921 R7 2.63837 0.00001 0.00006 -0.00015 -0.00009 2.63829 R8 2.91070 0.00002 0.00001 0.00000 0.00000 2.91070 R9 2.07292 0.00001 0.00000 -0.00007 -0.00008 2.07285 R10 2.68710 -0.00009 -0.00001 -0.00002 -0.00004 2.68707 R11 2.83479 -0.00003 0.00000 0.00009 0.00009 2.83488 R12 2.06993 0.00002 -0.00001 -0.00006 -0.00007 2.06986 R13 2.70112 0.00008 0.00003 0.00009 0.00011 2.70124 R14 2.04883 0.00000 0.00000 -0.00003 -0.00004 2.04879 R15 2.71650 0.00012 0.00008 0.00040 0.00048 2.71698 R16 1.83348 0.00001 0.00000 0.00005 0.00005 1.83353 R17 1.83330 0.00000 0.00000 0.00000 0.00000 1.83330 R18 2.54797 0.00001 -0.00004 -0.00002 -0.00006 2.54791 R19 2.28475 -0.00003 -0.00002 -0.00019 -0.00021 2.28454 R20 2.72255 0.00009 0.00003 0.00010 0.00013 2.72268 R21 2.06687 -0.00003 -0.00001 -0.00007 -0.00008 2.06679 R22 2.06295 0.00005 0.00000 0.00008 0.00008 2.06303 R23 2.06289 0.00003 0.00001 0.00008 0.00009 2.06298 R24 2.88614 -0.00004 -0.00005 -0.00025 -0.00031 2.88583 R25 2.07350 0.00001 -0.00001 -0.00008 -0.00009 2.07341 R26 2.70528 0.00011 0.00001 0.00028 0.00029 2.70556 R27 2.89431 0.00016 0.00003 0.00033 0.00036 2.89467 R28 2.91758 -0.00007 -0.00005 -0.00027 -0.00033 2.91725 R29 2.06379 -0.00002 0.00000 -0.00017 -0.00018 2.06361 R30 2.65826 0.00011 -0.00004 0.00035 0.00032 2.65858 R31 2.71558 0.00007 -0.00004 0.00028 0.00024 2.71582 R32 2.90485 0.00001 0.00009 -0.00034 -0.00025 2.90459 R33 2.07566 0.00004 -0.00001 0.00000 -0.00001 2.07565 R34 2.67938 -0.00005 0.00002 -0.00020 -0.00017 2.67920 R35 2.97406 0.00023 0.00013 0.00115 0.00128 2.97534 R36 2.07311 0.00002 -0.00001 0.00007 0.00006 2.07317 R37 2.67866 0.00007 -0.00002 0.00014 0.00012 2.67878 R38 2.06267 0.00001 -0.00001 -0.00007 -0.00008 2.06259 R39 2.70625 0.00014 0.00002 0.00039 0.00041 2.70666 R40 1.85196 0.00000 -0.00002 0.00012 0.00010 1.85205 R41 1.84166 0.00002 0.00001 -0.00002 -0.00001 1.84165 R42 2.52110 0.00014 0.00002 0.00025 0.00027 2.52136 R43 2.28780 0.00004 -0.00001 -0.00003 -0.00004 2.28776 R44 1.85750 0.00009 0.00002 0.00018 0.00020 1.85770 R45 2.89850 0.00009 0.00003 0.00001 0.00005 2.89854 R46 2.07404 0.00003 -0.00001 -0.00007 -0.00009 2.07395 R47 2.70027 0.00001 -0.00001 0.00015 0.00015 2.70042 R48 2.87609 0.00007 0.00003 0.00010 0.00013 2.87622 R49 2.92144 -0.00006 -0.00001 -0.00047 -0.00048 2.92096 R50 2.07058 0.00001 -0.00001 0.00000 -0.00001 2.07057 R51 2.69160 -0.00009 -0.00002 -0.00014 -0.00016 2.69144 R52 2.64992 -0.00011 0.00000 -0.00020 -0.00020 2.64972 R53 2.90479 0.00004 0.00004 0.00017 0.00021 2.90500 R54 2.07733 0.00000 -0.00001 -0.00004 -0.00005 2.07728 R55 2.67811 0.00006 0.00002 0.00023 0.00025 2.67836 R56 2.97795 0.00007 0.00000 0.00043 0.00043 2.97838 R57 2.06571 -0.00001 -0.00001 -0.00009 -0.00010 2.06560 R58 2.69820 0.00004 0.00001 0.00006 0.00007 2.69827 R59 2.05638 0.00003 0.00000 0.00003 0.00003 2.05641 R60 2.72153 0.00003 0.00000 0.00034 0.00035 2.72188 R61 1.84203 -0.00001 0.00001 0.00000 0.00001 1.84204 R62 1.84804 -0.00004 -0.00002 -0.00002 -0.00004 1.84800 R63 2.52366 -0.00002 -0.00001 -0.00014 -0.00015 2.52351 R64 2.29582 -0.00015 -0.00002 -0.00017 -0.00019 2.29564 R65 2.73013 0.00002 0.00000 0.00009 0.00009 2.73022 R66 2.05819 0.00002 0.00000 -0.00001 -0.00002 2.05817 R67 2.06375 0.00002 0.00000 0.00000 0.00000 2.06375 R68 2.06371 0.00002 0.00000 0.00001 0.00001 2.06372 R69 2.94364 0.00001 0.00002 -0.00006 -0.00004 2.94360 R70 2.06771 0.00003 0.00000 -0.00006 -0.00006 2.06765 R71 2.66495 -0.00002 -0.00002 -0.00010 -0.00012 2.66483 R72 2.90147 -0.00001 0.00001 0.00008 0.00008 2.90155 R73 2.93570 0.00008 -0.00001 0.00035 0.00033 2.93604 R74 2.06445 0.00002 0.00000 -0.00005 -0.00005 2.06440 R75 2.73631 0.00003 -0.00002 0.00012 0.00010 2.73641 R76 2.59943 -0.00004 0.00000 -0.00013 -0.00013 2.59930 R77 2.90407 -0.00004 0.00001 0.00001 0.00002 2.90409 R78 2.07719 0.00004 -0.00001 -0.00003 -0.00004 2.07715 R79 2.69194 0.00001 0.00000 0.00003 0.00003 2.69197 R80 2.89353 -0.00011 0.00001 -0.00023 -0.00022 2.89332 R81 2.07131 0.00001 -0.00001 -0.00005 -0.00006 2.07125 R82 2.67383 0.00008 0.00003 0.00000 0.00003 2.67386 R83 2.07264 0.00000 -0.00001 -0.00006 -0.00007 2.07257 R84 1.84233 -0.00002 0.00000 0.00000 0.00001 1.84234 R85 1.83587 0.00002 0.00001 0.00000 0.00000 1.83588 R86 1.84843 0.00002 0.00001 0.00007 0.00007 1.84851 R87 2.54697 -0.00004 -0.00002 0.00015 0.00013 2.54710 R88 2.28793 -0.00001 -0.00001 -0.00013 -0.00014 2.28779 R89 2.72286 -0.00002 0.00000 -0.00009 -0.00009 2.72277 R90 2.05946 0.00002 0.00000 0.00000 0.00000 2.05946 R91 2.06641 0.00002 0.00000 -0.00001 -0.00001 2.06640 R92 2.06436 0.00002 0.00000 0.00003 0.00003 2.06438 A1 2.17282 0.00000 0.00000 -0.00003 -0.00003 2.17278 A2 2.12475 -0.00001 0.00003 0.00017 0.00020 2.12494 A3 1.98562 0.00001 -0.00003 -0.00013 -0.00017 1.98546 A4 1.93423 -0.00001 -0.00003 -0.00015 -0.00017 1.93406 A5 1.94507 -0.00002 0.00002 -0.00068 -0.00066 1.94442 A6 1.89669 0.00002 -0.00004 0.00045 0.00041 1.89711 A7 1.89432 0.00000 -0.00003 0.00007 0.00005 1.89436 A8 1.93302 0.00000 -0.00003 0.00014 0.00011 1.93313 A9 1.85938 0.00002 0.00010 0.00017 0.00027 1.85965 A10 1.91412 0.00001 0.00002 -0.00035 -0.00032 1.91380 A11 1.89056 0.00000 -0.00002 0.00017 0.00015 1.89071 A12 1.92633 -0.00003 -0.00001 -0.00007 -0.00008 1.92625 A13 1.89255 -0.00002 -0.00004 -0.00025 -0.00030 1.89226 A14 1.88477 0.00003 0.00001 0.00037 0.00038 1.88515 A15 1.95509 0.00002 0.00004 0.00011 0.00015 1.95524 A16 1.93165 0.00004 0.00004 0.00023 0.00027 1.93193 A17 1.85972 0.00000 -0.00005 0.00013 0.00008 1.85980 A18 1.93734 -0.00002 0.00002 -0.00026 -0.00024 1.93709 A19 1.92064 -0.00002 0.00000 -0.00007 -0.00007 1.92057 A20 1.96298 -0.00001 0.00001 0.00007 0.00008 1.96307 A21 1.84680 0.00001 -0.00002 -0.00012 -0.00014 1.84666 A22 2.12849 -0.00003 -0.00001 -0.00027 -0.00029 2.12820 A23 2.06917 0.00002 0.00000 0.00016 0.00016 2.06933 A24 2.08546 0.00001 0.00001 0.00011 0.00012 2.08558 A25 2.02403 0.00000 -0.00002 -0.00043 -0.00046 2.02357 A26 2.03279 -0.00010 0.00006 -0.00058 -0.00052 2.03227 A27 1.86706 -0.00007 0.00001 -0.00031 -0.00030 1.86676 A28 1.88266 0.00002 -0.00002 0.00009 0.00007 1.88273 A29 2.06540 0.00004 -0.00004 -0.00030 -0.00034 2.06506 A30 2.11894 -0.00002 0.00001 0.00016 0.00017 2.11910 A31 2.09884 -0.00002 0.00003 0.00014 0.00018 2.09902 A32 2.13049 0.00005 -0.00005 -0.00043 -0.00048 2.13001 A33 1.94653 0.00001 0.00000 0.00024 0.00024 1.94677 A34 1.83762 0.00003 0.00002 0.00032 0.00033 1.83795 A35 1.93416 0.00004 0.00000 0.00005 0.00005 1.93421 A36 1.91204 -0.00004 -0.00003 -0.00032 -0.00034 1.91169 A37 1.91278 -0.00002 -0.00001 -0.00007 -0.00007 1.91271 A38 1.91948 -0.00002 0.00002 -0.00022 -0.00020 1.91927 A39 1.87186 0.00002 0.00002 -0.00021 -0.00019 1.87167 A40 1.93704 -0.00003 -0.00005 -0.00062 -0.00066 1.93638 A41 1.96944 -0.00010 0.00004 0.00049 0.00053 1.96997 A42 1.92696 -0.00008 0.00003 -0.00073 -0.00070 1.92626 A43 1.87742 0.00002 0.00005 0.00019 0.00024 1.87766 A44 1.88054 0.00017 -0.00008 0.00086 0.00078 1.88131 A45 1.89546 -0.00004 0.00006 -0.00049 -0.00043 1.89502 A46 1.97152 0.00003 -0.00001 -0.00012 -0.00012 1.97140 A47 1.98079 -0.00002 0.00003 0.00062 0.00065 1.98144 A48 1.87127 -0.00002 0.00003 -0.00042 -0.00039 1.87088 A49 1.80076 0.00004 0.00009 0.00048 0.00056 1.80133 A50 1.93239 0.00000 -0.00019 -0.00010 -0.00029 1.93210 A51 1.90561 0.00002 0.00015 -0.00061 -0.00045 1.90516 A52 1.87182 0.00002 0.00005 0.00007 0.00012 1.87193 A53 1.98020 -0.00004 -0.00018 0.00023 0.00005 1.98025 A54 1.87349 -0.00002 0.00002 0.00025 0.00027 1.87375 A55 1.89370 -0.00002 -0.00007 -0.00006 -0.00014 1.89356 A56 1.93604 0.00003 0.00005 0.00012 0.00017 1.93621 A57 1.94833 -0.00003 0.00009 -0.00055 -0.00046 1.94788 A58 1.88138 0.00003 -0.00013 0.00034 0.00021 1.88159 A59 1.86007 -0.00005 0.00014 -0.00125 -0.00111 1.85897 A60 1.89864 -0.00001 -0.00007 0.00027 0.00020 1.89883 A61 1.94594 0.00005 0.00008 0.00015 0.00022 1.94616 A62 1.92850 0.00001 -0.00012 0.00105 0.00093 1.92943 A63 1.90295 -0.00013 -0.00020 -0.00080 -0.00100 1.90195 A64 1.90764 0.00004 0.00005 0.00019 0.00023 1.90787 A65 1.90722 0.00008 0.00010 0.00077 0.00087 1.90809 A66 1.92722 0.00004 -0.00001 -0.00066 -0.00066 1.92656 A67 1.89606 0.00001 0.00005 0.00034 0.00039 1.89644 A68 1.92252 -0.00004 0.00000 0.00017 0.00017 1.92269 A69 2.04863 0.00001 0.00014 -0.00106 -0.00092 2.04772 A70 2.08940 -0.00014 -0.00003 -0.00084 -0.00087 2.08853 A71 1.87017 -0.00007 -0.00006 -0.00094 -0.00100 1.86917 A72 1.84735 0.00012 0.00000 0.00048 0.00048 1.84783 A73 2.02725 0.00019 -0.00003 0.00040 0.00037 2.02762 A74 2.11191 -0.00022 -0.00006 -0.00033 -0.00039 2.11152 A75 2.14297 0.00003 0.00004 -0.00004 0.00000 2.14297 A76 1.94618 0.00033 0.00008 0.00177 0.00185 1.94803 A77 1.89264 -0.00001 0.00006 0.00028 0.00034 1.89298 A78 1.89228 0.00003 0.00000 -0.00005 -0.00005 1.89223 A79 1.95724 0.00015 0.00007 0.00083 0.00090 1.95815 A80 1.92673 0.00001 -0.00005 -0.00026 -0.00031 1.92642 A81 1.86300 -0.00004 -0.00005 -0.00011 -0.00016 1.86284 A82 1.93173 -0.00013 -0.00003 -0.00068 -0.00071 1.93101 A83 1.93969 -0.00002 -0.00001 0.00014 0.00013 1.93982 A84 1.97117 0.00002 0.00002 -0.00031 -0.00029 1.97088 A85 1.85096 0.00008 0.00001 0.00042 0.00043 1.85139 A86 1.83054 0.00005 0.00000 0.00016 0.00016 1.83070 A87 1.92675 0.00002 0.00000 0.00028 0.00028 1.92702 A88 1.94658 -0.00014 -0.00003 -0.00069 -0.00071 1.94587 A89 1.95754 0.00002 0.00001 -0.00026 -0.00024 1.95729 A90 1.87666 -0.00001 -0.00001 0.00026 0.00025 1.87691 A91 1.95071 -0.00002 -0.00002 -0.00025 -0.00027 1.95045 A92 1.87992 0.00000 0.00001 0.00018 0.00019 1.88012 A93 1.86019 -0.00001 0.00002 0.00003 0.00005 1.86024 A94 1.93842 0.00002 -0.00002 0.00005 0.00003 1.93845 A95 1.97171 -0.00003 -0.00003 -0.00026 -0.00029 1.97142 A96 1.86012 0.00001 0.00003 -0.00002 0.00002 1.86013 A97 1.91694 -0.00001 -0.00003 0.00002 -0.00001 1.91693 A98 1.90762 -0.00001 0.00003 0.00035 0.00038 1.90800 A99 1.92890 0.00004 -0.00001 -0.00005 -0.00006 1.92884 A100 1.87484 -0.00001 0.00002 -0.00003 -0.00002 1.87482 A101 1.86759 0.00001 0.00000 -0.00029 -0.00030 1.86729 A102 1.91514 0.00004 -0.00008 0.00016 0.00008 1.91522 A103 1.93345 -0.00004 0.00002 -0.00025 -0.00023 1.93321 A104 1.90672 -0.00006 0.00002 -0.00033 -0.00031 1.90640 A105 1.90409 0.00004 -0.00002 0.00049 0.00047 1.90456 A106 1.93543 0.00000 0.00006 0.00021 0.00026 1.93569 A107 1.99617 -0.00001 -0.00001 0.00016 0.00015 1.99632 A108 2.07259 0.00008 0.00004 -0.00006 -0.00002 2.07257 A109 1.87747 -0.00005 -0.00004 -0.00032 -0.00037 1.87710 A110 1.83801 -0.00006 -0.00001 -0.00015 -0.00016 1.83785 A111 1.97348 0.00002 0.00000 0.00002 0.00002 1.97349 A112 2.14118 0.00012 0.00002 0.00051 0.00053 2.14171 A113 2.16671 -0.00014 0.00000 -0.00036 -0.00036 2.16635 A114 2.02164 -0.00004 -0.00003 -0.00013 -0.00016 2.02148 A115 1.83512 0.00001 0.00003 0.00011 0.00013 1.83525 A116 1.92300 0.00000 -0.00001 -0.00001 -0.00002 1.92298 A117 1.92095 0.00000 0.00002 -0.00002 -0.00001 1.92094 A118 1.93790 0.00000 -0.00002 -0.00001 -0.00003 1.93787 A119 1.93522 -0.00001 -0.00001 -0.00007 -0.00008 1.93514 A120 1.91071 0.00000 -0.00001 0.00001 0.00001 1.91071 A121 1.88164 0.00002 -0.00001 0.00027 0.00025 1.88190 A122 1.97752 -0.00001 0.00002 -0.00034 -0.00032 1.97720 A123 1.91183 -0.00003 -0.00005 -0.00043 -0.00048 1.91135 A124 1.84577 0.00000 0.00000 0.00027 0.00026 1.84603 A125 1.88402 0.00001 0.00002 0.00007 0.00009 1.88412 A126 1.95811 0.00001 0.00004 0.00021 0.00025 1.95836 A127 1.93478 -0.00002 -0.00003 -0.00017 -0.00020 1.93458 A128 1.90695 0.00002 0.00002 -0.00006 -0.00004 1.90692 A129 1.95749 0.00004 -0.00003 0.00025 0.00022 1.95771 A130 1.88769 -0.00001 0.00000 -0.00010 -0.00010 1.88759 A131 1.88417 -0.00002 0.00001 -0.00008 -0.00007 1.88410 A132 1.89095 -0.00001 0.00003 0.00015 0.00019 1.89114 A133 1.94289 -0.00002 0.00000 -0.00042 -0.00043 1.94247 A134 1.89781 0.00000 -0.00003 0.00001 -0.00002 1.89779 A135 1.88957 0.00004 0.00000 0.00026 0.00025 1.88982 A136 1.90782 0.00000 0.00001 0.00007 0.00007 1.90789 A137 1.91131 -0.00002 0.00003 -0.00001 0.00002 1.91133 A138 1.91423 0.00000 -0.00001 0.00011 0.00010 1.91433 A139 1.92743 0.00000 0.00002 -0.00037 -0.00035 1.92708 A140 1.86194 0.00000 0.00002 -0.00003 -0.00001 1.86193 A141 1.95028 0.00003 -0.00005 0.00012 0.00008 1.95036 A142 1.85364 0.00002 0.00000 0.00007 0.00006 1.85371 A143 2.01943 -0.00005 0.00002 -0.00003 0.00000 2.01943 A144 1.83943 0.00001 -0.00001 0.00027 0.00026 1.83969 A145 1.87466 0.00001 0.00001 -0.00002 -0.00001 1.87465 A146 1.96649 -0.00009 -0.00004 -0.00106 -0.00111 1.96538 A147 1.89654 0.00005 -0.00001 0.00018 0.00017 1.89672 A148 1.87340 0.00004 0.00000 -0.00012 -0.00013 1.87327 A149 1.92095 0.00001 0.00002 0.00066 0.00067 1.92162 A150 1.93084 -0.00003 0.00003 0.00038 0.00041 1.93125 A151 2.01442 -0.00003 0.00001 -0.00013 -0.00011 2.01431 A152 1.86096 0.00000 0.00000 -0.00001 -0.00001 1.86095 A153 1.85975 0.00000 -0.00002 0.00002 0.00000 1.85975 A154 1.88788 0.00010 -0.00006 0.00046 0.00040 1.88828 A155 1.91983 0.00002 -0.00001 -0.00010 -0.00011 1.91972 A156 2.19449 -0.00002 -0.00001 0.00001 0.00001 2.19450 A157 2.16846 0.00000 0.00003 0.00006 0.00009 2.16855 A158 2.01643 -0.00005 0.00001 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0.00119 0.00113 1.10371 D229 -3.08447 0.00005 -0.00002 0.00214 0.00211 -3.08235 D230 -2.96991 0.00003 -0.00007 0.00208 0.00202 -2.96789 D231 -0.90970 0.00002 -0.00009 0.00137 0.00129 -0.90842 D232 1.18644 0.00005 -0.00005 0.00232 0.00227 1.18871 D233 1.27945 0.00003 -0.00007 0.00171 0.00165 1.28110 D234 -2.94353 0.00002 -0.00008 0.00100 0.00092 -2.94261 D235 -0.84738 0.00005 -0.00005 0.00195 0.00190 -0.84548 D236 1.12942 0.00005 0.00001 0.00214 0.00215 1.13158 D237 -1.09632 0.00006 0.00000 0.00258 0.00258 -1.09374 D238 -3.13812 0.00007 0.00000 0.00232 0.00232 -3.13579 D239 3.10742 0.00000 0.00005 -0.00090 -0.00084 3.10658 D240 -0.00522 -0.00001 -0.00029 0.00008 -0.00021 -0.00543 D241 3.12276 0.00001 0.00001 0.00107 0.00108 3.12384 D242 -1.07148 0.00001 0.00001 0.00113 0.00114 -1.07034 D243 1.03356 0.00001 0.00001 0.00109 0.00109 1.03466 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.037129 0.001800 NO RMS Displacement 0.006669 0.001200 NO Predicted change in Energy=-6.593250D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:18:41 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 7.848245 -0.599335 0.261710 2 6 0 5.819968 0.570566 0.694270 3 6 0 6.523927 1.851163 0.253916 4 6 0 7.983485 1.835338 0.745745 5 6 0 8.592738 0.477945 0.554026 6 1 0 6.011394 2.703269 0.716974 7 1 0 8.522844 2.576871 0.146616 8 1 0 9.666683 0.357717 0.641309 9 1 0 5.791011 0.498097 1.789646 10 8 0 6.481588 -0.597351 0.175817 11 8 0 4.528641 0.564582 0.163616 12 8 0 6.539046 1.944769 -1.164853 13 1 0 5.621476 2.081121 -1.449251 14 8 0 8.072815 2.288284 2.098571 15 1 0 8.000976 1.513105 2.677453 16 6 0 8.471066 -1.944634 -0.004729 17 8 0 8.019352 -2.662271 -1.052994 18 8 0 9.353704 -2.380516 0.697024 19 6 0 7.270477 -2.059431 -2.126130 20 1 0 7.533473 -1.005921 -2.257008 21 1 0 7.548473 -2.618965 -3.021380 22 1 0 6.197087 -2.149416 -1.948626 23 6 0 2.328644 0.240264 1.102684 24 6 0 1.138879 -0.414833 -0.905708 25 6 0 1.845914 -1.757711 -0.622994 26 6 0 3.351555 -1.506819 -0.442425 27 6 0 3.630540 -0.434395 0.676087 28 1 0 1.778280 -0.478078 1.723115 29 1 0 1.723033 -2.384980 -1.516239 30 1 0 3.816623 -2.455360 -0.146519 31 1 0 4.079879 -0.910074 1.549666 32 1 0 1.386436 -0.098334 -1.921109 33 8 0 1.548229 0.614089 -0.037946 34 8 0 -0.294449 -0.515810 -0.933476 35 8 0 1.358656 -2.419941 0.532041 36 1 0 0.519477 -2.858980 0.279955 37 8 0 3.843398 -1.083351 -1.702670 38 1 0 4.515491 -0.403900 -1.511875 39 6 0 2.558526 1.498652 1.945306 40 8 0 1.697573 2.499974 1.754691 41 8 0 3.444131 1.543555 2.769508 42 6 0 -2.171988 0.574355 0.053596 43 6 0 -3.854374 -1.071769 -0.405413 44 6 0 -3.180279 -1.805641 0.776209 45 6 0 -1.649197 -1.835968 0.641922 46 6 0 -1.035083 -0.427919 0.289321 47 1 0 -2.683612 0.750391 1.008444 48 1 0 -3.537584 -2.845166 0.767758 49 1 0 -1.258082 -2.169806 1.606486 50 1 0 -0.403072 -0.066376 1.098047 51 1 0 -3.982888 -1.740058 -1.264149 52 8 0 -3.077044 0.014346 -0.899979 53 8 0 -5.101063 -0.637814 0.067375 54 8 0 -3.465373 -1.179030 2.015117 55 1 0 -4.428094 -1.031656 2.055299 56 8 0 -1.267576 -2.806701 -0.333187 57 1 0 -1.036939 -2.292693 -1.132515 58 6 0 -1.657894 1.925107 -0.423642 59 8 0 -2.372252 2.430252 -1.432490 60 8 0 -0.732259 2.501655 0.111641 61 6 0 -1.967165 3.736510 -1.898277 62 1 0 -2.655725 3.976422 -2.707316 63 1 0 -2.044155 4.465650 -1.088902 64 1 0 -0.937590 3.702299 -2.260810 65 6 0 -7.512726 -0.562859 -0.080416 66 6 0 -7.068982 1.679429 0.702619 67 6 0 -6.141001 2.027636 -0.493851 68 6 0 -6.149348 0.911279 -1.549961 69 6 0 -6.176485 -0.462544 -0.874631 70 1 0 -8.258481 -1.022104 -0.736246 71 1 0 -5.117178 2.165099 -0.118236 72 1 0 -7.095058 1.002292 -2.096490 73 1 0 -6.121769 -1.262547 -1.622880 74 1 0 -6.494169 1.258200 1.530609 75 8 0 -8.041938 0.693229 0.281179 76 8 0 -7.744865 2.781189 1.173015 77 1 0 -7.936968 3.342017 0.399035 78 8 0 -6.603922 3.240629 -1.080062 79 1 0 -6.209171 3.288004 -1.966486 80 8 0 -5.135581 1.098822 -2.519074 81 1 0 -4.268515 1.020014 -2.073161 82 6 0 -7.319818 -1.482613 1.133830 83 8 0 -7.444137 -2.771600 0.759925 84 8 0 -7.060620 -1.121835 2.260028 85 1 0 1.049260 2.290169 1.046125 86 6 0 -7.239391 -3.743350 1.803844 87 1 0 -7.394562 -4.714265 1.333788 88 1 0 -6.225138 -3.666501 2.205234 89 1 0 -7.955371 -3.586251 2.613835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386892 0.0216843 0.0204325 Leave Link 202 at Thu Mar 27 08:18:41 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7736.6872244360 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:18:41 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 699 699 699 705 707 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:18:43 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:18:44 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.001068 -0.000163 0.000113 Rot= 1.000000 -0.000028 0.000018 0.000063 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= -2856.86266611657 Leave Link 401 at Thu Mar 27 08:18:49 2014, MaxMem= 1048576000 cpu: 44.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.97226661475 DIIS: error= 4.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97226661475 IErMin= 1 ErrMin= 4.18D-04 ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.340 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=1.63D-03 OVMax= 2.16D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.21D-05 CP: 1.00D+00 E= -2856.97245976543 Delta-E= -0.000193150674 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97245976543 IErMin= 2 ErrMin= 4.42D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 1.23D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.105D+01 Coeff: -0.505D-01 0.105D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=3.01D-04 DE=-1.93D-04 OVMax= 3.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97270182534 Delta-E= -0.000242059908 Rises=F Damp=F DIIS: error= 9.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97270182534 IErMin= 1 ErrMin= 9.15D-05 ErrMax= 9.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=3.01D-04 DE=-2.42D-04 OVMax= 6.44D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 E= -2856.97270240380 Delta-E= -0.000000578459 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97270240380 IErMin= 1 ErrMin= 9.15D-05 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.10D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.514D+00 0.486D+00 Coeff-En: 0.480D+00 0.520D+00 Coeff: 0.514D+00 0.486D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=5.06D-04 DE=-5.78D-07 OVMax= 7.09D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.18D-06 CP: 1.00D+00 9.57D-01 E= -2856.97270990098 Delta-E= -0.000007497181 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97270990098 IErMin= 3 ErrMin= 7.31D-05 ErrMax= 7.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-01 0.300D+00 0.659D+00 Coeff: 0.413D-01 0.300D+00 0.659D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.98D-04 DE=-7.50D-06 OVMax= 4.06D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 9.75D-01 7.39D-01 E= -2856.97271121404 Delta-E= -0.000001313065 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97271121404 IErMin= 4 ErrMin= 3.69D-05 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-07 BMatP= 2.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-02 0.179D+00 0.459D+00 0.367D+00 Coeff: -0.415D-02 0.179D+00 0.459D+00 0.367D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.55D-07 MaxDP=1.02D-04 DE=-1.31D-06 OVMax= 1.46D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 9.77D-01 7.38D-01 3.89D-01 E= -2856.97271161230 Delta-E= -0.000000398257 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97271161230 IErMin= 5 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-09 BMatP= 5.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02 0.886D-01 0.229D+00 0.198D+00 0.488D+00 Coeff: -0.335D-02 0.886D-01 0.229D+00 0.198D+00 0.488D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.29D-08 MaxDP=8.52D-06 DE=-3.98D-07 OVMax= 1.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.49D-08 CP: 1.00D+00 9.77D-01 7.35D-01 3.95D-01 6.84D-01 E= -2856.97271161645 Delta-E= -0.000000004149 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97271161645 IErMin= 6 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 5.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.252D-01 0.656D-01 0.594D-01 0.222D+00 0.629D+00 Coeff: -0.115D-02 0.252D-01 0.656D-01 0.594D-01 0.222D+00 0.629D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.50D-06 DE=-4.15D-09 OVMax= 5.49D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 9.77D-01 7.35D-01 3.94D-01 7.16D-01 CP: 8.51D-01 E= -2856.97271161667 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97271161667 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.372D-02 0.978D-02 0.999D-02 0.659D-01 0.355D+00 Coeff-Com: 0.556D+00 Coeff: -0.249D-03 0.372D-02 0.978D-02 0.999D-02 0.659D-01 0.355D+00 Coeff: 0.556D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.64D-06 DE=-2.27D-10 OVMax= 3.39D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.67D-09 CP: 1.00D+00 9.77D-01 7.35D-01 3.96D-01 7.23D-01 CP: 8.95D-01 6.54D-01 E= -2856.97271161639 Delta-E= 0.000000000286 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97271161667 IErMin= 8 ErrMin= 5.37D-08 ErrMax= 5.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-12 BMatP= 4.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-05-0.117D-02-0.298D-02-0.200D-02 0.919D-02 0.127D+00 Coeff-Com: 0.338D+00 0.532D+00 Coeff: 0.304D-05-0.117D-02-0.298D-02-0.200D-02 0.919D-02 0.127D+00 Coeff: 0.338D+00 0.532D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.80D-09 MaxDP=5.54D-07 DE= 2.86D-10 OVMax= 1.17D-06 SCF Done: E(RB3LYP) = -2856.97271162 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0086 KE= 2.832489048169D+03 PE=-2.216370159627D+04 EE= 8.737552612050D+03 Leave Link 502 at Thu Mar 27 08:21:45 2014, MaxMem= 1048576000 cpu: 1404.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:21:46 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:21:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 08:22:41 2014, MaxMem= 1048576000 cpu: 435.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.30514080D+00-8.61775821D-01-2.53748449D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007367 0.000023713 0.000020967 2 6 -0.000189188 0.000041846 -0.000079352 3 6 -0.000030863 -0.000037132 -0.000109425 4 6 0.000005968 -0.000042150 -0.000028616 5 6 -0.000026786 0.000034552 0.000009332 6 1 0.000003769 0.000037188 0.000025744 7 1 0.000009170 0.000029580 -0.000030477 8 1 0.000008737 0.000007631 0.000027206 9 1 0.000045083 -0.000041478 0.000086411 10 8 -0.000043604 -0.000024237 -0.000057703 11 8 0.000075511 -0.000044031 -0.000000843 12 8 0.000021245 0.000040524 0.000059869 13 1 -0.000009932 -0.000050855 0.000013788 14 8 0.000062840 -0.000005649 0.000057662 15 1 -0.000027847 -0.000002313 0.000006742 16 6 0.000051853 0.000068626 -0.000061389 17 8 -0.000086823 -0.000034388 -0.000008955 18 8 0.000064253 -0.000054951 0.000078934 19 6 0.000001732 0.000029931 -0.000035712 20 1 0.000003009 0.000011050 0.000030738 21 1 0.000014653 -0.000005290 -0.000016681 22 1 -0.000040015 -0.000024572 0.000041477 23 6 0.000097418 0.000160175 -0.000005434 24 6 -0.000008508 0.000041264 0.000102584 25 6 -0.000033562 0.000053369 -0.000083498 26 6 0.000000259 -0.000042473 0.000021097 27 6 0.000002512 -0.000033046 -0.000041975 28 1 -0.000035951 0.000014521 0.000021339 29 1 0.000031035 -0.000025723 -0.000032997 30 1 0.000064423 0.000040313 0.000014048 31 1 0.000036479 -0.000020075 0.000026999 32 1 -0.000035630 0.000014265 -0.000022328 33 8 -0.000068371 -0.000008400 -0.000001332 34 8 0.000032001 0.000080412 -0.000039197 35 8 -0.000093260 -0.000123945 -0.000039883 36 1 0.000023364 0.000016929 0.000054397 37 8 0.000107692 0.000048556 0.000082634 38 1 -0.000003842 -0.000021189 -0.000029136 39 6 0.000100446 0.000052077 -0.000122474 40 8 -0.000027349 -0.000067225 0.000021823 41 8 -0.000020906 -0.000038744 0.000056260 42 6 0.000018752 -0.000001483 -0.000021086 43 6 -0.000026817 0.000007924 0.000007546 44 6 0.000016907 0.000028400 -0.000038614 45 6 -0.000051085 0.000058454 -0.000057909 46 6 -0.000030659 -0.000080329 0.000035597 47 1 -0.000013064 0.000004758 0.000039689 48 1 0.000002635 -0.000011807 0.000009750 49 1 0.000003340 -0.000009069 0.000006725 50 1 -0.000016883 -0.000007939 0.000001850 51 1 -0.000004997 -0.000023431 -0.000003594 52 8 -0.000018000 -0.000029483 0.000005624 53 8 -0.000015300 -0.000082982 -0.000006397 54 8 -0.000025041 -0.000030732 0.000032858 55 1 0.000007907 0.000006038 -0.000002377 56 8 0.000032369 -0.000028095 0.000008719 57 1 -0.000009280 -0.000015801 0.000026577 58 6 0.000061209 -0.000099473 -0.000116095 59 8 -0.000016035 0.000067373 -0.000022652 60 8 0.000039586 0.000059294 0.000082894 61 6 0.000003258 -0.000009548 0.000037474 62 1 -0.000022851 -0.000002302 -0.000013069 63 1 -0.000000703 0.000014565 0.000012673 64 1 0.000016206 -0.000007133 -0.000000958 65 6 0.000033083 0.000009761 0.000067219 66 6 0.000017638 0.000026189 -0.000045368 67 6 -0.000018552 0.000009601 0.000017508 68 6 -0.000028024 -0.000005757 0.000019944 69 6 0.000050066 0.000071257 0.000027372 70 1 -0.000053680 0.000005665 -0.000030511 71 1 0.000005487 0.000001177 -0.000020813 72 1 -0.000026652 0.000014653 -0.000016153 73 1 0.000009776 0.000001447 -0.000006268 74 1 0.000009908 -0.000012438 0.000025165 75 8 -0.000033133 -0.000032647 -0.000001456 76 8 -0.000030843 -0.000005969 -0.000023309 77 1 0.000024630 0.000000316 0.000018121 78 8 -0.000026529 -0.000023742 0.000016432 79 1 0.000027840 -0.000008045 -0.000012717 80 8 0.000027870 -0.000003488 -0.000068109 81 1 -0.000018699 0.000055214 0.000047758 82 6 0.000081868 -0.000060887 -0.000098885 83 8 -0.000032111 0.000047113 0.000014836 84 8 -0.000028794 0.000007984 0.000051044 85 1 -0.000013179 0.000003527 -0.000006859 86 6 -0.000005750 0.000008304 -0.000001013 87 1 -0.000003438 -0.000018927 -0.000021805 88 1 0.000019978 0.000012694 0.000002497 89 1 -0.000013867 -0.000008860 0.000007503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189188 RMS 0.000042989 Leave Link 716 at Thu Mar 27 08:22:41 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 0.000186126 RMS 0.000035081 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 = .35081D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 DE= -4.14D-06 DEPred=-6.59D-06 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 6.7347D-01 1.0209D-01 Trust test= 6.27D-01 RLast= 3.40D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 0 -1 1 -1 1 0 -1 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 0 ITU= -1 1 0 Eigenvalues --- 0.00105 0.00211 0.00264 0.00321 0.00436 Eigenvalues --- 0.00483 0.00536 0.00684 0.00711 0.00750 Eigenvalues --- 0.00800 0.00968 0.01099 0.01113 0.01187 Eigenvalues --- 0.01272 0.01300 0.01331 0.01360 0.01389 Eigenvalues --- 0.01439 0.01479 0.01496 0.01545 0.01568 Eigenvalues --- 0.01588 0.01639 0.01717 0.01804 0.01838 Eigenvalues --- 0.01890 0.02034 0.02153 0.02217 0.02392 Eigenvalues --- 0.02553 0.02749 0.02912 0.02984 0.03030 Eigenvalues --- 0.03135 0.03421 0.03696 0.03705 0.03885 Eigenvalues --- 0.04079 0.04269 0.04286 0.04404 0.04434 Eigenvalues --- 0.04491 0.04560 0.04650 0.04753 0.04873 Eigenvalues --- 0.04913 0.04986 0.04998 0.05070 0.05099 Eigenvalues --- 0.05192 0.05242 0.05320 0.05350 0.05462 Eigenvalues --- 0.05507 0.05656 0.05691 0.05811 0.05944 Eigenvalues --- 0.06063 0.06241 0.06294 0.06369 0.06436 Eigenvalues --- 0.06480 0.06606 0.06687 0.06821 0.06868 Eigenvalues --- 0.06922 0.07003 0.07153 0.07222 0.07355 Eigenvalues --- 0.07553 0.07633 0.07690 0.07932 0.07990 Eigenvalues --- 0.08246 0.08827 0.09002 0.09401 0.09444 Eigenvalues --- 0.09498 0.09740 0.10134 0.10239 0.10278 Eigenvalues --- 0.10391 0.10672 0.10722 0.10727 0.11365 Eigenvalues --- 0.11471 0.12122 0.12754 0.13331 0.13502 Eigenvalues --- 0.14822 0.15251 0.15746 0.15819 0.15845 Eigenvalues --- 0.15928 0.15982 0.15989 0.15994 0.16000 Eigenvalues --- 0.16003 0.16012 0.16014 0.16029 0.16034 Eigenvalues --- 0.16037 0.16071 0.16149 0.16224 0.16351 Eigenvalues --- 0.16499 0.16811 0.17053 0.17269 0.17513 Eigenvalues --- 0.17652 0.18028 0.18328 0.18686 0.19244 Eigenvalues --- 0.19484 0.19675 0.19986 0.20114 0.20219 Eigenvalues --- 0.20611 0.21001 0.21774 0.21896 0.22279 Eigenvalues --- 0.22739 0.23495 0.23765 0.24426 0.24745 Eigenvalues --- 0.24982 0.25020 0.25034 0.25100 0.25338 Eigenvalues --- 0.25622 0.25874 0.26181 0.26381 0.26501 Eigenvalues --- 0.26819 0.26994 0.27123 0.27520 0.27581 Eigenvalues --- 0.27600 0.27730 0.27966 0.28110 0.28341 Eigenvalues --- 0.28411 0.28842 0.30057 0.30255 0.30391 Eigenvalues --- 0.30407 0.30568 0.30595 0.30636 0.30677 Eigenvalues --- 0.30722 0.30775 0.30820 0.30899 0.30929 Eigenvalues --- 0.30950 0.31069 0.31095 0.31114 0.31178 Eigenvalues --- 0.31267 0.31282 0.31518 0.31657 0.31704 Eigenvalues --- 0.31768 0.31848 0.31918 0.31935 0.31942 Eigenvalues --- 0.31955 0.31987 0.32237 0.33015 0.33397 Eigenvalues --- 0.33457 0.34443 0.36628 0.37397 0.38143 Eigenvalues --- 0.38644 0.38971 0.39879 0.40478 0.40730 Eigenvalues --- 0.40903 0.41070 0.41362 0.41605 0.41724 Eigenvalues --- 0.41901 0.42674 0.43030 0.43139 0.43172 Eigenvalues --- 0.43368 0.43455 0.44001 0.44280 0.44648 Eigenvalues --- 0.44972 0.45707 0.47270 0.50426 0.51737 Eigenvalues --- 0.52524 0.52628 0.53042 0.53114 0.53428 Eigenvalues --- 0.53535 0.53823 0.54088 0.54116 0.54175 Eigenvalues --- 0.54247 0.54354 0.54839 0.63784 0.67212 Eigenvalues --- 0.78131 0.84843 0.88447 0.89637 0.90390 Eigenvalues --- 0.96498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.45003108D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.51D-04 SmlDif= 1.00D-05 RMS Error= 0.1148246655D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.71015 0.38915 -0.06975 -0.04167 0.01213 Iteration 1 RMS(Cart)= 0.01385183 RMS(Int)= 0.00002419 Iteration 2 RMS(Cart)= 0.00006116 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ITry= 1 IFail=0 DXMaxC= 6.67D-02 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53551 0.00002 -0.00002 0.00004 0.00002 2.53553 R2 2.58771 0.00000 0.00004 0.00015 0.00019 2.58790 R3 2.84636 0.00002 -0.00002 0.00008 0.00006 2.84642 R4 2.88417 0.00001 0.00015 -0.00018 -0.00003 2.88414 R5 2.07521 0.00009 0.00000 0.00012 0.00012 2.07533 R6 2.71921 -0.00003 -0.00014 0.00043 0.00029 2.71950 R7 2.63829 -0.00016 0.00004 -0.00021 -0.00018 2.63811 R8 2.91070 0.00003 -0.00001 0.00006 0.00004 2.91075 R9 2.07285 0.00004 0.00000 0.00007 0.00007 2.07292 R10 2.68707 -0.00007 0.00003 -0.00015 -0.00012 2.68694 R11 2.83488 -0.00002 0.00001 -0.00003 -0.00002 2.83485 R12 2.06986 0.00004 -0.00002 0.00009 0.00007 2.06993 R13 2.70124 0.00006 -0.00003 0.00004 0.00001 2.70124 R14 2.04879 0.00001 0.00000 0.00000 0.00000 2.04880 R15 2.71698 -0.00009 -0.00008 0.00010 0.00002 2.71700 R16 1.83353 0.00000 0.00000 0.00003 0.00003 1.83356 R17 1.83330 0.00000 0.00000 0.00002 0.00002 1.83332 R18 2.54791 0.00005 -0.00001 0.00018 0.00017 2.54809 R19 2.28454 0.00011 0.00001 0.00006 0.00008 2.28462 R20 2.72268 0.00000 -0.00004 -0.00003 -0.00007 2.72261 R21 2.06679 0.00001 0.00001 -0.00004 -0.00003 2.06676 R22 2.06303 0.00002 -0.00004 0.00009 0.00005 2.06309 R23 2.06298 0.00005 -0.00003 0.00006 0.00003 2.06301 R24 2.88583 0.00002 0.00001 -0.00008 -0.00007 2.88576 R25 2.07341 0.00002 -0.00002 0.00013 0.00011 2.07352 R26 2.70556 0.00001 -0.00007 -0.00014 -0.00021 2.70536 R27 2.89467 -0.00006 -0.00008 0.00008 0.00000 2.89467 R28 2.91725 0.00009 0.00001 -0.00006 -0.00005 2.91721 R29 2.06361 0.00002 0.00002 0.00009 0.00011 2.06372 R30 2.65858 0.00002 -0.00006 0.00028 0.00022 2.65880 R31 2.71582 0.00003 -0.00009 -0.00007 -0.00016 2.71566 R32 2.90459 0.00013 0.00009 0.00044 0.00053 2.90512 R33 2.07565 0.00004 -0.00003 0.00008 0.00006 2.07571 R34 2.67920 0.00009 0.00005 0.00013 0.00018 2.67938 R35 2.97534 -0.00006 -0.00020 0.00001 -0.00020 2.97514 R36 2.07317 0.00000 -0.00003 0.00002 -0.00001 2.07316 R37 2.67878 0.00000 -0.00005 0.00002 -0.00003 2.67875 R38 2.06259 0.00004 -0.00001 0.00007 0.00006 2.06265 R39 2.70666 0.00006 -0.00008 0.00041 0.00034 2.70700 R40 1.85205 -0.00004 -0.00002 0.00002 0.00000 1.85206 R41 1.84165 -0.00002 -0.00001 -0.00009 -0.00010 1.84155 R42 2.52136 -0.00002 -0.00007 0.00005 -0.00002 2.52135 R43 2.28776 0.00002 -0.00002 0.00008 0.00006 2.28782 R44 1.85770 0.00001 -0.00005 0.00013 0.00007 1.85778 R45 2.89854 -0.00004 -0.00003 -0.00009 -0.00012 2.89843 R46 2.07395 0.00004 -0.00001 0.00016 0.00015 2.07410 R47 2.70042 0.00004 -0.00004 0.00013 0.00009 2.70051 R48 2.87622 0.00005 -0.00002 0.00014 0.00012 2.87634 R49 2.92096 0.00002 0.00010 -0.00017 -0.00007 2.92089 R50 2.07057 0.00002 -0.00002 0.00004 0.00003 2.07060 R51 2.69144 0.00003 0.00004 -0.00002 0.00002 2.69146 R52 2.64972 0.00003 0.00006 -0.00004 0.00002 2.64974 R53 2.90500 0.00002 -0.00002 0.00013 0.00011 2.90511 R54 2.07728 0.00001 -0.00001 -0.00001 -0.00001 2.07727 R55 2.67836 0.00002 -0.00004 0.00016 0.00012 2.67848 R56 2.97838 0.00001 -0.00009 0.00002 -0.00007 2.97831 R57 2.06560 0.00001 0.00000 -0.00001 0.00000 2.06560 R58 2.69827 0.00001 -0.00002 -0.00004 -0.00005 2.69822 R59 2.05641 -0.00001 -0.00002 -0.00001 -0.00003 2.05638 R60 2.72188 0.00002 -0.00003 0.00026 0.00023 2.72210 R61 1.84204 -0.00001 0.00000 -0.00004 -0.00004 1.84200 R62 1.84800 -0.00003 0.00001 0.00001 0.00002 1.84802 R63 2.52351 0.00003 0.00001 -0.00002 -0.00001 2.52350 R64 2.29564 0.00009 0.00002 -0.00001 0.00001 2.29565 R65 2.73022 -0.00002 -0.00001 0.00003 0.00001 2.73024 R66 2.05817 0.00003 -0.00001 0.00004 0.00003 2.05820 R67 2.06375 0.00002 -0.00001 0.00003 0.00002 2.06377 R68 2.06372 0.00002 -0.00001 0.00003 0.00002 2.06374 R69 2.94360 0.00003 0.00000 -0.00003 -0.00003 2.94357 R70 2.06765 0.00005 -0.00002 0.00011 0.00009 2.06774 R71 2.66483 -0.00002 -0.00001 -0.00012 -0.00013 2.66471 R72 2.90155 -0.00001 0.00001 -0.00001 0.00000 2.90155 R73 2.93604 -0.00002 -0.00010 0.00016 0.00006 2.93610 R74 2.06440 0.00003 -0.00001 0.00006 0.00004 2.06444 R75 2.73641 0.00000 -0.00004 0.00010 0.00006 2.73648 R76 2.59930 0.00000 0.00002 -0.00009 -0.00006 2.59923 R77 2.90409 -0.00002 0.00004 -0.00005 -0.00001 2.90408 R78 2.07715 0.00000 -0.00002 0.00003 0.00001 2.07716 R79 2.69197 -0.00003 0.00000 -0.00003 -0.00003 2.69194 R80 2.89332 0.00005 0.00009 -0.00011 -0.00001 2.89330 R81 2.07125 0.00003 -0.00001 0.00007 0.00006 2.07131 R82 2.67386 0.00003 -0.00003 -0.00001 -0.00004 2.67383 R83 2.07257 0.00000 0.00000 -0.00004 -0.00004 2.07253 R84 1.84234 -0.00002 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-0.38876 D173 -2.46647 0.00000 0.00043 -0.00256 -0.00213 -2.46860 D174 2.74241 -0.00006 -0.00147 -0.00124 -0.00271 2.73970 D175 -1.48211 -0.00008 -0.00118 -0.00123 -0.00241 -1.48452 D176 0.66392 -0.00005 -0.00113 -0.00134 -0.00247 0.66145 D177 3.10126 -0.00003 -0.00055 -0.00031 -0.00086 3.10041 D178 0.01973 0.00002 0.00036 0.00041 0.00077 0.02050 D179 -3.14008 0.00000 -0.00001 0.00014 0.00013 -3.13995 D180 -1.05070 0.00000 -0.00002 0.00018 0.00016 -1.05055 D181 1.05803 0.00001 -0.00003 0.00022 0.00019 1.05822 D182 -2.55841 0.00004 0.00058 0.00010 0.00068 -2.55773 D183 1.60726 -0.00003 0.00017 0.00009 0.00026 1.60752 D184 -0.49598 -0.00001 0.00031 -0.00002 0.00029 -0.49568 D185 1.68814 0.00006 0.00067 0.00010 0.00077 1.68891 D186 -0.42938 -0.00001 0.00025 0.00009 0.00034 -0.42903 D187 -2.53261 0.00001 0.00039 -0.00002 0.00038 -2.53224 D188 -0.51251 0.00004 0.00050 0.00021 0.00071 -0.51180 D189 -2.63002 -0.00003 0.00009 0.00019 0.00028 -2.62974 D190 1.54992 -0.00001 0.00023 0.00009 0.00032 1.55024 D191 -0.68696 0.00002 0.00000 -0.00031 -0.00030 -0.68726 D192 -2.74458 0.00002 0.00012 -0.00050 -0.00037 -2.74495 D193 1.48845 0.00002 0.00024 -0.00050 -0.00026 1.48818 D194 -1.44068 -0.00001 -0.00054 0.00089 0.00035 -1.44033 D195 1.67078 0.00002 -0.00044 0.00114 0.00070 1.67148 D196 0.60382 0.00000 -0.00067 0.00112 0.00045 0.60427 D197 -2.56790 0.00003 -0.00057 0.00137 0.00080 -2.56710 D198 2.63114 -0.00003 -0.00078 0.00104 0.00026 2.63140 D199 -0.54058 0.00000 -0.00068 0.00129 0.00061 -0.53997 D200 1.70256 0.00000 -0.00017 -0.00011 -0.00028 1.70228 D201 -0.39999 0.00000 -0.00025 -0.00008 -0.00033 -0.40032 D202 -2.47898 -0.00001 -0.00013 -0.00035 -0.00048 -2.47946 D203 -0.37588 -0.00001 -0.00024 0.00010 -0.00014 -0.37602 D204 -2.47843 -0.00001 -0.00032 0.00013 -0.00018 -2.47861 D205 1.72577 -0.00002 -0.00020 -0.00013 -0.00033 1.72543 D206 -2.47320 0.00001 -0.00015 -0.00016 -0.00030 -2.47350 D207 1.70743 0.00000 -0.00022 -0.00013 -0.00035 1.70708 D208 -0.37156 -0.00001 -0.00010 -0.00039 -0.00049 -0.37205 D209 1.13039 0.00000 -0.00004 0.00021 0.00017 1.13055 D210 -0.97697 -0.00001 -0.00011 0.00030 0.00018 -0.97679 D211 -3.01509 -0.00001 -0.00018 0.00053 0.00034 -3.01475 D212 0.60364 -0.00003 0.00002 -0.00053 -0.00051 0.60313 D213 2.73998 -0.00001 0.00003 -0.00047 -0.00043 2.73955 D214 -1.50283 -0.00001 0.00009 -0.00069 -0.00060 -1.50344 D215 -0.68174 0.00000 0.00049 -0.00028 0.00021 -0.68153 D216 1.32521 -0.00001 0.00053 -0.00051 0.00002 1.32523 D217 -2.95581 -0.00002 0.00036 -0.00034 0.00003 -2.95578 D218 1.41485 0.00001 0.00056 -0.00015 0.00040 1.41526 D219 -2.86138 0.00001 0.00059 -0.00038 0.00021 -2.86117 D220 -0.85921 -0.00001 0.00043 -0.00021 0.00022 -0.85899 D221 -2.77066 0.00000 0.00053 -0.00027 0.00026 -2.77040 D222 -0.76371 0.00000 0.00057 -0.00049 0.00007 -0.76364 D223 1.23846 -0.00002 0.00040 -0.00032 0.00008 1.23854 D224 -2.83196 0.00000 -0.00021 -0.00048 -0.00069 -2.83265 D225 -0.71102 0.00000 -0.00008 -0.00065 -0.00073 -0.71175 D226 1.38271 -0.00002 -0.00009 -0.00084 -0.00093 1.38178 D227 -0.95577 -0.00001 -0.00081 0.00028 -0.00054 -0.95630 D228 1.10371 0.00000 -0.00057 0.00026 -0.00031 1.10340 D229 -3.08235 -0.00001 -0.00082 0.00047 -0.00035 -3.08271 D230 -2.96789 -0.00001 -0.00085 0.00054 -0.00031 -2.96820 D231 -0.90842 0.00000 -0.00061 0.00052 -0.00009 -0.90850 D232 1.18871 -0.00001 -0.00086 0.00074 -0.00013 1.18858 D233 1.28110 -0.00003 -0.00073 0.00028 -0.00045 1.28065 D234 -2.94261 -0.00002 -0.00049 0.00026 -0.00023 -2.94283 D235 -0.84548 -0.00004 -0.00074 0.00047 -0.00027 -0.84575 D236 1.13158 -0.00003 -0.00059 0.00021 -0.00038 1.13119 D237 -1.09374 -0.00004 -0.00079 0.00027 -0.00052 -1.09426 D238 -3.13579 -0.00005 -0.00071 0.00017 -0.00054 -3.13633 D239 3.10658 0.00002 0.00011 0.00010 0.00021 3.10679 D240 -0.00543 -0.00002 0.00001 -0.00014 -0.00013 -0.00556 D241 3.12384 0.00001 -0.00025 0.00135 0.00110 3.12494 D242 -1.07034 0.00001 -0.00026 0.00138 0.00113 -1.06922 D243 1.03466 0.00001 -0.00025 0.00137 0.00112 1.03578 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.066671 0.001800 NO RMS Displacement 0.013860 0.001200 NO Predicted change in Energy=-3.263146D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:22:41 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.849157 -0.593398 0.256558 2 6 0 5.820366 0.577025 0.684860 3 6 0 6.520702 1.854957 0.231240 4 6 0 7.981800 1.845787 0.718718 5 6 0 8.592569 0.487635 0.537594 6 1 0 6.008287 2.710362 0.688400 7 1 0 8.518345 2.582687 0.111335 8 1 0 9.666830 0.369768 0.624236 9 1 0 5.795770 0.513010 1.780933 10 8 0 6.482242 -0.593921 0.173183 11 8 0 4.527376 0.564441 0.158636 12 8 0 6.531185 1.936073 -1.188276 13 1 0 5.611971 2.064900 -1.470914 14 8 0 8.074640 2.310903 2.067175 15 1 0 8.003705 1.541110 2.653332 16 6 0 8.473731 -1.940179 0.001782 17 8 0 8.018999 -2.670266 -1.036651 18 8 0 9.359945 -2.366783 0.704799 19 6 0 7.264383 -2.081095 -2.113301 20 1 0 7.523715 -1.028263 -2.256260 21 1 0 7.540697 -2.649201 -3.003694 22 1 0 6.191935 -2.172448 -1.930764 23 6 0 2.332829 0.240629 1.109771 24 6 0 1.139774 -0.417966 -0.895943 25 6 0 1.845560 -1.761038 -0.611177 26 6 0 3.351935 -1.512324 -0.431334 27 6 0 3.633881 -0.433847 0.680448 28 1 0 1.784674 -0.476871 1.733228 29 1 0 1.722154 -2.389602 -1.503476 30 1 0 3.814345 -2.460151 -0.129070 31 1 0 4.088389 -0.904111 1.554326 32 1 0 1.388460 -0.102897 -1.911576 33 8 0 1.548352 0.611912 -0.028764 34 8 0 -0.293538 -0.517549 -0.925255 35 8 0 1.357455 -2.420882 0.544985 36 1 0 0.518406 -2.860456 0.293392 37 8 0 3.845867 -1.098409 -1.693914 38 1 0 4.518578 -0.418392 -1.507641 39 6 0 2.564789 1.500616 1.949424 40 8 0 1.701041 2.500092 1.761847 41 8 0 3.454191 1.547867 2.769445 42 6 0 -2.169892 0.574576 0.062212 43 6 0 -3.853311 -1.068704 -0.405031 44 6 0 -3.183323 -1.805610 0.776992 45 6 0 -1.651771 -1.837181 0.647788 46 6 0 -1.034857 -0.429860 0.297348 47 1 0 -2.683010 0.748679 1.016704 48 1 0 -3.541393 -2.844834 0.765346 49 1 0 -1.264617 -2.171140 1.613904 50 1 0 -0.402369 -0.070748 1.106765 51 1 0 -3.979165 -1.734969 -1.265752 52 8 0 -3.074043 0.018346 -0.894497 53 8 0 -5.101598 -0.635726 0.064461 54 8 0 -3.471768 -1.181352 2.016385 55 1 0 -4.434453 -1.033137 2.053728 56 8 0 -1.267017 -2.808451 -0.325511 57 1 0 -1.034832 -2.294769 -1.124616 58 6 0 -1.653463 1.926112 -0.410461 59 8 0 -2.366368 2.435444 -1.418226 60 8 0 -0.728424 2.500455 0.128224 61 6 0 -1.959755 3.743036 -1.878936 62 1 0 -2.647432 3.986364 -2.687724 63 1 0 -2.036811 4.469373 -1.067039 64 1 0 -0.929888 3.709168 -2.240705 65 6 0 -7.512804 -0.563627 -0.092935 66 6 0 -7.076548 1.675895 0.701739 67 6 0 -6.144128 2.031084 -0.489254 68 6 0 -6.145810 0.919378 -1.550280 69 6 0 -6.173496 -0.457469 -0.881176 70 1 0 -8.255107 -1.021449 -0.753740 71 1 0 -5.122123 2.168918 -0.108845 72 1 0 -7.089410 1.011146 -2.100381 73 1 0 -6.114403 -1.253994 -1.632762 74 1 0 -6.504553 1.251855 1.530277 75 8 0 -8.045943 0.689829 0.271752 76 8 0 -7.756291 2.774269 1.174391 77 1 0 -7.945693 3.338521 0.402246 78 8 0 -6.606965 3.245601 -1.072330 79 1 0 -6.207974 3.297823 -1.956590 80 8 0 -5.128242 1.113158 -2.514140 81 1 0 -4.262982 1.034377 -2.064727 82 6 0 -7.323155 -1.488180 1.118176 83 8 0 -7.443104 -2.775820 0.738057 84 8 0 -7.069942 -1.131841 2.247111 85 1 0 1.049584 2.288768 1.056569 86 6 0 -7.241035 -3.751564 1.778719 87 1 0 -7.390912 -4.720855 1.303577 88 1 0 -6.229123 -3.673544 2.185808 89 1 0 -7.961712 -3.600196 2.585658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387473 0.0216857 0.0204197 Leave Link 202 at Thu Mar 27 08:22:41 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7736.2096847013 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:22:41 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 699 699 699 705 707 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:22:44 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:22:44 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.000270 0.000652 0.000367 Rot= 1.000000 0.000085 0.000007 -0.000077 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= -2856.86262038030 Leave Link 401 at Thu Mar 27 08:22:49 2014, MaxMem= 1048576000 cpu: 42.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.97178878884 DIIS: error= 6.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97178878884 IErMin= 1 ErrMin= 6.06D-04 ErrMax= 6.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-04 BMatP= 3.61D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.340 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=2.51D-03 OVMax= 2.87D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.24D-05 CP: 1.00D+00 E= -2856.97241805940 Delta-E= -0.000629270562 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97241805940 IErMin= 2 ErrMin= 6.13D-05 ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-06 BMatP= 3.61D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-01 0.106D+01 Coeff: -0.603D-01 0.106D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=5.40D-04 DE=-6.29D-04 OVMax= 5.91D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97270025451 Delta-E= -0.000282195109 Rises=F Damp=F DIIS: error= 9.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97270025451 IErMin= 1 ErrMin= 9.19D-05 ErrMax= 9.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=5.40D-04 DE=-2.82D-04 OVMax= 8.96D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 1.00D+00 E= -2856.97269080890 Delta-E= 0.000009445610 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97270025451 IErMin= 1 ErrMin= 9.19D-05 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 1.63D-05 IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01 Coeff-Com: 0.593D+00 0.407D+00 Coeff-En: 0.634D+00 0.366D+00 Coeff: 0.615D+00 0.385D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.24D-06 MaxDP=6.18D-04 DE= 9.45D-06 OVMax= 7.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.90D-06 CP: 1.00D+00 9.20D-01 E= -2856.97271314733 Delta-E= -0.000022338432 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97271314733 IErMin= 3 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D+00 0.164D+00 0.735D+00 Coeff: 0.101D+00 0.164D+00 0.735D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.11D-04 DE=-2.23D-05 OVMax= 2.87D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 9.33D-01 8.88D-01 E= -2856.97271334682 Delta-E= -0.000000199490 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97271334682 IErMin= 4 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-02 0.649D-01 0.521D+00 0.417D+00 Coeff: -0.316D-02 0.649D-01 0.521D+00 0.417D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.78D-07 MaxDP=8.62D-05 DE=-1.99D-07 OVMax= 1.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 9.36D-01 8.96D-01 4.35D-01 E= -2856.97271402316 Delta-E= -0.000000676338 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97271402316 IErMin= 5 ErrMin= 2.26D-06 ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-09 BMatP= 9.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.325D-01 0.270D+00 0.225D+00 0.475D+00 Coeff: -0.323D-02 0.325D-01 0.270D+00 0.225D+00 0.475D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.38D-05 DE=-6.76D-07 OVMax= 2.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.00D-08 CP: 1.00D+00 9.36D-01 8.96D-01 4.38D-01 6.10D-01 E= -2856.97271402909 Delta-E= -0.000000005924 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97271402909 IErMin= 6 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-10 BMatP= 7.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.119D-01 0.100D+00 0.855D-01 0.271D+00 0.532D+00 Coeff: -0.148D-02 0.119D-01 0.100D+00 0.855D-01 0.271D+00 0.532D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=4.75D-06 DE=-5.92D-09 OVMax= 9.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.93D-08 CP: 1.00D+00 9.36D-01 8.96D-01 4.38D-01 6.66D-01 CP: 7.67D-01 E= -2856.97271402942 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97271402942 IErMin= 7 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 6.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-03 0.287D-02 0.250D-01 0.221D-01 0.106D+00 0.344D+00 Coeff-Com: 0.501D+00 Coeff: -0.483D-03 0.287D-02 0.250D-01 0.221D-01 0.106D+00 0.344D+00 Coeff: 0.501D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.54D-06 DE=-3.37D-10 OVMax= 2.91D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.02D-09 CP: 1.00D+00 9.36D-01 8.96D-01 4.39D-01 6.75D-01 CP: 8.16D-01 6.27D-01 E= -2856.97271402924 Delta-E= 0.000000000184 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97271402942 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-12 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-04-0.288D-03-0.199D-02-0.130D-02 0.133D-01 0.927D-01 Coeff-Com: 0.239D+00 0.658D+00 Coeff: -0.275D-04-0.288D-03-0.199D-02-0.130D-02 0.133D-01 0.927D-01 Coeff: 0.239D+00 0.658D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=3.93D-07 DE= 1.84D-10 OVMax= 5.38D-07 SCF Done: E(RB3LYP) = -2856.97271403 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0086 KE= 2.832487407169D+03 PE=-2.216273584308D+04 EE= 8.737066037183D+03 Leave Link 502 at Thu Mar 27 08:25:47 2014, MaxMem= 1048576000 cpu: 1414.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:25:47 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:25:47 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 Thu Mar 27 08:26:43 2014, MaxMem= 1048576000 cpu: 442.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.30724527D+00-8.60669659D-01-2.53735019D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005645 0.000023186 -0.000016871 2 6 -0.000076847 -0.000026229 -0.000063638 3 6 -0.000005544 -0.000000526 -0.000036469 4 6 0.000007705 -0.000072821 -0.000019618 5 6 -0.000029494 0.000022916 0.000016613 6 1 -0.000002256 0.000018137 0.000023220 7 1 -0.000007305 0.000021719 -0.000007790 8 1 0.000006436 0.000002929 0.000018567 9 1 0.000005236 -0.000014847 0.000034796 10 8 0.000000619 0.000000285 -0.000002237 11 8 0.000078051 0.000022186 0.000068686 12 8 0.000009893 0.000034720 0.000046853 13 1 -0.000011535 -0.000019110 -0.000000832 14 8 0.000064057 0.000028635 0.000031900 15 1 -0.000032960 -0.000008383 -0.000007788 16 6 -0.000025859 0.000000122 -0.000032312 17 8 -0.000017949 -0.000008144 0.000056995 18 8 0.000038965 -0.000024471 0.000007713 19 6 -0.000000399 0.000017149 -0.000041904 20 1 -0.000000324 0.000020514 0.000018155 21 1 0.000019106 -0.000001178 -0.000002065 22 1 -0.000007364 -0.000003565 0.000016775 23 6 0.000065757 0.000047663 0.000011850 24 6 0.000022615 0.000038706 0.000051017 25 6 0.000008457 0.000024558 -0.000025390 26 6 0.000016440 -0.000037300 -0.000053047 27 6 -0.000065706 0.000038302 0.000013334 28 1 -0.000018389 -0.000001745 0.000036522 29 1 0.000010932 -0.000012370 -0.000003674 30 1 0.000010906 0.000001145 -0.000001677 31 1 0.000008078 -0.000004741 -0.000000055 32 1 -0.000006917 0.000008472 -0.000024556 33 8 -0.000015507 -0.000021656 -0.000072913 34 8 0.000000337 0.000072641 0.000038608 35 8 -0.000069929 -0.000057458 -0.000023960 36 1 0.000049928 0.000051624 -0.000005995 37 8 -0.000022862 -0.000025151 0.000010879 38 1 -0.000015369 -0.000015981 -0.000004209 39 6 -0.000012580 0.000044292 -0.000103934 40 8 0.000077711 -0.000090925 0.000061257 41 8 -0.000016104 0.000009769 0.000042834 42 6 -0.000007003 -0.000033827 -0.000030870 43 6 0.000018148 0.000024060 -0.000024135 44 6 -0.000003236 0.000007870 -0.000024248 45 6 -0.000002045 0.000031421 -0.000049830 46 6 -0.000002404 -0.000078222 -0.000016517 47 1 0.000010297 0.000018584 0.000007807 48 1 -0.000005872 -0.000010465 0.000004205 49 1 0.000004177 -0.000012611 0.000013750 50 1 -0.000021864 0.000002443 0.000013384 51 1 0.000002551 -0.000025382 -0.000006190 52 8 -0.000018236 0.000039117 0.000043938 53 8 -0.000004712 0.000011214 -0.000043803 54 8 -0.000015478 -0.000011883 0.000005331 55 1 -0.000007657 -0.000010017 -0.000003981 56 8 -0.000011150 -0.000006968 0.000015640 57 1 0.000005070 -0.000037681 0.000026878 58 6 -0.000104576 -0.000063384 -0.000010978 59 8 0.000015394 0.000025911 -0.000023994 60 8 0.000052172 0.000041193 0.000019066 61 6 0.000004529 -0.000003684 0.000009370 62 1 -0.000011868 0.000000680 -0.000007591 63 1 -0.000001149 0.000003995 0.000011155 64 1 0.000006529 0.000000754 0.000001107 65 6 -0.000001319 -0.000016126 0.000041247 66 6 0.000030623 -0.000020373 -0.000008917 67 6 -0.000017898 0.000009281 -0.000030934 68 6 -0.000063398 -0.000019950 0.000080035 69 6 0.000074115 -0.000018637 0.000041624 70 1 -0.000021508 0.000005273 -0.000016095 71 1 0.000017637 -0.000006575 0.000012573 72 1 -0.000001210 0.000001731 -0.000015331 73 1 0.000002482 -0.000000814 -0.000019434 74 1 0.000018985 -0.000006453 0.000007828 75 8 -0.000011145 0.000044341 0.000008455 76 8 -0.000025527 0.000014598 -0.000056519 77 1 0.000000488 0.000013090 0.000016421 78 8 -0.000025793 -0.000001795 0.000047884 79 1 0.000017670 -0.000005415 -0.000008525 80 8 0.000044959 0.000022619 -0.000028723 81 1 -0.000008992 -0.000014183 -0.000003507 82 6 0.000042524 -0.000098516 -0.000134498 83 8 -0.000020277 0.000077816 0.000029742 84 8 -0.000019756 0.000023374 0.000063857 85 1 0.000015085 0.000007115 -0.000001476 86 6 0.000012210 -0.000023252 0.000012762 87 1 -0.000001472 -0.000009602 -0.000017313 88 1 0.000004322 0.000008584 -0.000002433 89 1 -0.000010094 -0.000002320 -0.000003853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134498 RMS 0.000032102 Leave Link 716 at Thu Mar 27 08:26:43 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202794 RMS 0.000027124 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 = .27124D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 DE= -2.41D-06 DEPred=-3.26D-06 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 6.7347D-01 1.1483D-01 Trust test= 7.39D-01 RLast= 3.83D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 0 -1 1 -1 1 0 -1 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 -1 ITU= 0 -1 1 0 Eigenvalues --- 0.00138 0.00208 0.00242 0.00313 0.00468 Eigenvalues --- 0.00496 0.00537 0.00654 0.00708 0.00754 Eigenvalues --- 0.00801 0.00968 0.01098 0.01104 0.01182 Eigenvalues --- 0.01272 0.01303 0.01344 0.01371 0.01382 Eigenvalues --- 0.01432 0.01478 0.01499 0.01536 0.01570 Eigenvalues --- 0.01602 0.01651 0.01719 0.01798 0.01845 Eigenvalues --- 0.01892 0.02063 0.02153 0.02217 0.02392 Eigenvalues --- 0.02550 0.02753 0.02933 0.02989 0.03105 Eigenvalues --- 0.03153 0.03438 0.03692 0.03737 0.03875 Eigenvalues --- 0.04079 0.04268 0.04295 0.04404 0.04433 Eigenvalues --- 0.04548 0.04561 0.04651 0.04755 0.04884 Eigenvalues --- 0.04920 0.04963 0.05030 0.05078 0.05095 Eigenvalues --- 0.05221 0.05250 0.05325 0.05359 0.05462 Eigenvalues --- 0.05513 0.05674 0.05691 0.05801 0.05940 Eigenvalues --- 0.06048 0.06276 0.06306 0.06380 0.06440 Eigenvalues --- 0.06513 0.06606 0.06694 0.06826 0.06864 Eigenvalues --- 0.06923 0.07000 0.07171 0.07242 0.07335 Eigenvalues --- 0.07546 0.07672 0.07699 0.07947 0.08019 Eigenvalues --- 0.08155 0.08844 0.09013 0.09400 0.09453 Eigenvalues --- 0.09546 0.09744 0.10127 0.10239 0.10278 Eigenvalues --- 0.10381 0.10672 0.10723 0.10726 0.11361 Eigenvalues --- 0.11487 0.12113 0.12756 0.13390 0.13507 Eigenvalues --- 0.14882 0.15256 0.15766 0.15790 0.15842 Eigenvalues --- 0.15944 0.15980 0.15989 0.15998 0.16001 Eigenvalues --- 0.16003 0.16013 0.16017 0.16026 0.16036 Eigenvalues --- 0.16047 0.16076 0.16158 0.16226 0.16339 Eigenvalues --- 0.16524 0.16813 0.17071 0.17301 0.17531 Eigenvalues --- 0.17649 0.17958 0.18319 0.18734 0.19162 Eigenvalues --- 0.19516 0.19674 0.19967 0.20150 0.20201 Eigenvalues --- 0.20620 0.21130 0.21873 0.22051 0.22544 Eigenvalues --- 0.22924 0.23502 0.23774 0.24378 0.24786 Eigenvalues --- 0.24983 0.25020 0.25032 0.25155 0.25324 Eigenvalues --- 0.25676 0.25876 0.26227 0.26398 0.26515 Eigenvalues --- 0.26799 0.27067 0.27287 0.27532 0.27589 Eigenvalues --- 0.27611 0.27710 0.27958 0.28104 0.28372 Eigenvalues --- 0.28523 0.28872 0.29958 0.30254 0.30395 Eigenvalues --- 0.30424 0.30574 0.30616 0.30630 0.30693 Eigenvalues --- 0.30721 0.30817 0.30866 0.30926 0.30942 Eigenvalues --- 0.31000 0.31066 0.31104 0.31176 0.31187 Eigenvalues --- 0.31212 0.31421 0.31609 0.31677 0.31760 Eigenvalues --- 0.31788 0.31857 0.31915 0.31933 0.31946 Eigenvalues --- 0.31965 0.31982 0.32278 0.32984 0.33431 Eigenvalues --- 0.33808 0.34300 0.36599 0.37414 0.38206 Eigenvalues --- 0.38665 0.38998 0.39906 0.40590 0.40734 Eigenvalues --- 0.40925 0.41058 0.41356 0.41603 0.41719 Eigenvalues --- 0.41871 0.42681 0.43030 0.43135 0.43175 Eigenvalues --- 0.43249 0.43450 0.44005 0.44347 0.44908 Eigenvalues --- 0.45006 0.45629 0.47283 0.50534 0.51636 Eigenvalues --- 0.52542 0.52635 0.53057 0.53119 0.53420 Eigenvalues --- 0.53524 0.53814 0.54078 0.54109 0.54241 Eigenvalues --- 0.54251 0.54370 0.55143 0.63836 0.67108 Eigenvalues --- 0.78089 0.86190 0.88399 0.89675 0.90343 Eigenvalues --- 0.97220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-6.64222276D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.70D-05 SmlDif= 1.00D-05 RMS Error= 0.6701185911D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.80106 0.17456 0.01696 0.00751 -0.00009 Iteration 1 RMS(Cart)= 0.00459056 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ITry= 1 IFail=0 DXMaxC= 2.08D-02 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53553 0.00000 -0.00001 0.00001 0.00000 2.53553 R2 2.58790 0.00000 -0.00003 0.00000 -0.00003 2.58786 R3 2.84642 0.00001 -0.00002 0.00010 0.00009 2.84651 R4 2.88414 0.00002 0.00003 -0.00001 0.00002 2.88416 R5 2.07533 0.00003 -0.00002 0.00014 0.00012 2.07545 R6 2.71950 -0.00001 -0.00008 0.00021 0.00013 2.71963 R7 2.63811 -0.00006 0.00003 -0.00032 -0.00028 2.63783 R8 2.91075 0.00002 -0.00001 0.00009 0.00008 2.91083 R9 2.07292 0.00002 -0.00001 0.00008 0.00007 2.07299 R10 2.68694 -0.00004 0.00002 -0.00014 -0.00012 2.68683 R11 2.83485 -0.00003 0.00000 -0.00008 -0.00008 2.83477 R12 2.06993 0.00002 -0.00001 0.00005 0.00004 2.06997 R13 2.70124 0.00003 0.00000 0.00009 0.00008 2.70133 R14 2.04880 0.00001 0.00000 0.00001 0.00001 2.04880 R15 2.71700 0.00001 -0.00002 0.00009 0.00007 2.71707 R16 1.83356 0.00001 -0.00001 0.00004 0.00003 1.83359 R17 1.83332 0.00000 0.00000 0.00001 0.00000 1.83332 R18 2.54809 -0.00004 -0.00003 0.00000 -0.00003 2.54805 R19 2.28462 0.00004 -0.00001 0.00002 0.00001 2.28463 R20 2.72261 0.00001 0.00001 0.00000 0.00001 2.72262 R21 2.06676 0.00001 0.00001 0.00002 0.00003 2.06679 R22 2.06309 0.00001 -0.00001 0.00004 0.00003 2.06312 R23 2.06301 0.00001 -0.00001 0.00004 0.00003 2.06305 R24 2.88576 -0.00005 0.00003 -0.00012 -0.00009 2.88567 R25 2.07352 0.00003 -0.00002 0.00010 0.00008 2.07360 R26 2.70536 0.00009 0.00003 -0.00001 0.00002 2.70538 R27 2.89467 -0.00001 -0.00001 -0.00004 -0.00005 2.89462 R28 2.91721 0.00000 0.00003 0.00001 0.00003 2.91724 R29 2.06372 0.00002 -0.00002 0.00003 0.00001 2.06373 R30 2.65880 0.00002 -0.00005 -0.00001 -0.00006 2.65874 R31 2.71566 0.00006 0.00003 0.00005 0.00007 2.71573 R32 2.90512 -0.00001 -0.00010 0.00001 -0.00010 2.90503 R33 2.07571 0.00001 -0.00001 0.00005 0.00004 2.07575 R34 2.67938 -0.00001 -0.00003 -0.00007 -0.00010 2.67929 R35 2.97514 0.00007 0.00000 0.00022 0.00022 2.97536 R36 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 R37 2.67875 -0.00003 0.00000 0.00002 0.00003 2.67878 R38 2.06265 0.00000 -0.00001 0.00004 0.00003 2.06268 R39 2.70700 0.00002 -0.00008 0.00013 0.00005 2.70705 R40 1.85206 -0.00007 0.00000 -0.00006 -0.00007 1.85199 R41 1.84155 -0.00002 0.00002 -0.00010 -0.00008 1.84147 R42 2.52135 -0.00013 0.00000 -0.00011 -0.00012 2.52123 R43 2.28782 0.00002 -0.00001 -0.00003 -0.00004 2.28778 R44 1.85778 -0.00001 -0.00002 0.00001 -0.00001 1.85777 R45 2.89843 0.00003 0.00002 -0.00002 0.00000 2.89843 R46 2.07410 0.00000 -0.00002 0.00004 0.00001 2.07412 R47 2.70051 -0.00003 -0.00002 0.00002 0.00000 2.70051 R48 2.87634 -0.00001 -0.00003 0.00017 0.00014 2.87648 R49 2.92089 -0.00002 0.00003 -0.00017 -0.00015 2.92075 R50 2.07060 0.00002 0.00000 0.00005 0.00005 2.07064 R51 2.69146 -0.00001 0.00000 -0.00005 -0.00005 2.69141 R52 2.64974 -0.00003 0.00000 -0.00005 -0.00005 2.64969 R53 2.90511 0.00000 -0.00003 0.00000 -0.00003 2.90507 R54 2.07727 0.00001 0.00000 0.00001 0.00002 2.07729 R55 2.67848 0.00000 -0.00003 0.00008 0.00005 2.67853 R56 2.97831 0.00004 0.00000 0.00011 0.00011 2.97842 R57 2.06560 0.00002 0.00001 0.00001 0.00002 2.06562 R58 2.69822 0.00000 0.00001 0.00006 0.00007 2.69828 R59 2.05638 0.00000 0.00001 -0.00001 0.00000 2.05638 R60 2.72210 -0.00007 -0.00006 0.00003 -0.00003 2.72208 R61 1.84200 0.00001 0.00001 -0.00002 -0.00001 1.84199 R62 1.84802 -0.00004 0.00000 -0.00007 -0.00007 1.84795 R63 2.52350 0.00002 0.00001 0.00009 0.00009 2.52360 R64 2.29565 0.00007 0.00000 0.00002 0.00002 2.29567 R65 2.73024 -0.00001 -0.00001 -0.00003 -0.00003 2.73020 R66 2.05820 0.00002 0.00000 0.00004 0.00004 2.05823 R67 2.06377 0.00001 0.00000 0.00002 0.00002 2.06379 R68 2.06374 0.00001 0.00000 0.00003 0.00002 2.06376 R69 2.94357 0.00003 0.00001 0.00008 0.00008 2.94366 R70 2.06774 0.00002 -0.00001 0.00006 0.00005 2.06779 R71 2.66471 0.00004 0.00003 0.00000 0.00003 2.66473 R72 2.90155 -0.00001 0.00000 0.00000 0.00000 2.90155 R73 2.93610 -0.00005 -0.00002 -0.00007 -0.00009 2.93601 R74 2.06444 0.00002 -0.00001 0.00005 0.00004 2.06448 R75 2.73648 -0.00001 -0.00001 -0.00001 -0.00002 2.73646 R76 2.59923 0.00002 0.00002 0.00000 0.00002 2.59925 R77 2.90408 -0.00001 0.00000 -0.00006 -0.00006 2.90402 R78 2.07716 0.00002 0.00000 0.00002 0.00002 2.07717 R79 2.69194 -0.00002 0.00000 -0.00006 -0.00005 2.69189 R80 2.89330 -0.00002 0.00000 -0.00003 -0.00002 2.89328 R81 2.07131 0.00001 -0.00001 0.00003 0.00002 2.07133 R82 2.67383 0.00005 0.00001 0.00008 0.00009 2.67391 R83 2.07253 0.00001 0.00001 0.00001 0.00002 2.07255 R84 1.84232 0.00000 0.00000 -0.00002 -0.00002 1.84231 R85 1.83589 0.00002 0.00000 0.00003 0.00003 1.83592 R86 1.84851 -0.00001 0.00000 0.00001 0.00000 1.84851 R87 2.54720 -0.00007 -0.00002 -0.00007 -0.00009 2.54711 R88 2.28773 0.00007 0.00002 0.00001 0.00003 2.28776 R89 2.72271 0.00002 0.00002 0.00002 0.00003 2.72274 R90 2.05950 0.00001 -0.00001 0.00003 0.00003 2.05953 R91 2.06644 0.00001 -0.00001 0.00002 0.00002 2.06646 R92 2.06442 0.00001 -0.00001 0.00003 0.00002 2.06445 A1 2.17256 0.00001 0.00005 -0.00008 -0.00003 2.17253 A2 2.12477 0.00002 0.00003 -0.00001 0.00002 2.12479 A3 1.98585 -0.00003 -0.00007 0.00009 0.00002 1.98587 A4 1.93448 0.00000 -0.00008 0.00001 -0.00007 1.93441 A5 1.94397 0.00001 0.00010 0.00001 0.00011 1.94408 A6 1.89707 0.00000 0.00000 0.00004 0.00004 1.89711 A7 1.89413 -0.00001 0.00005 -0.00023 -0.00018 1.89395 A8 1.93365 0.00000 -0.00010 0.00030 0.00020 1.93384 A9 1.85941 0.00001 0.00004 -0.00012 -0.00009 1.85932 A10 1.91370 0.00000 0.00003 0.00017 0.00020 1.91390 A11 1.89097 0.00000 -0.00006 -0.00001 -0.00006 1.89090 A12 1.92610 0.00000 0.00003 -0.00002 0.00001 1.92611 A13 1.89216 0.00000 0.00003 -0.00019 -0.00016 1.89200 A14 1.88526 0.00000 -0.00003 0.00003 0.00000 1.88526 A15 1.95522 0.00000 0.00000 0.00001 0.00001 1.95523 A16 1.93198 0.00000 -0.00002 0.00030 0.00028 1.93226 A17 1.85996 -0.00001 -0.00003 -0.00007 -0.00010 1.85986 A18 1.93716 0.00002 -0.00001 0.00011 0.00010 1.93726 A19 1.92057 0.00001 0.00000 0.00001 0.00001 1.92059 A20 1.96280 -0.00002 0.00005 -0.00019 -0.00014 1.96266 A21 1.84666 -0.00001 0.00001 -0.00018 -0.00017 1.84649 A22 2.12838 0.00001 -0.00003 0.00014 0.00012 2.12850 A23 2.06934 0.00000 0.00000 0.00001 0.00000 2.06934 A24 2.08541 -0.00001 0.00003 -0.00015 -0.00012 2.08529 A25 2.02318 -0.00001 0.00009 -0.00022 -0.00013 2.02305 A26 2.03200 -0.00001 0.00006 -0.00011 -0.00004 2.03196 A27 1.86649 0.00000 0.00006 -0.00011 -0.00005 1.86644 A28 1.88287 -0.00003 -0.00003 -0.00010 -0.00013 1.88274 A29 2.06525 -0.00004 -0.00003 -0.00002 -0.00005 2.06520 A30 2.11894 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0.00014 2.81439 D159 0.85226 0.00001 0.00010 -0.00051 -0.00042 0.85185 D160 2.99661 0.00000 0.00003 -0.00054 -0.00052 2.99609 D161 -1.24370 0.00001 0.00009 -0.00054 -0.00044 -1.24414 D162 -2.12594 0.00004 -0.00066 0.00043 -0.00023 -2.12617 D163 -0.08407 0.00000 -0.00063 0.00031 -0.00032 -0.08439 D164 2.01614 0.00000 -0.00074 0.00016 -0.00058 2.01556 D165 2.08990 0.00003 -0.00075 0.00067 -0.00008 2.08982 D166 -2.15142 0.00000 -0.00073 0.00056 -0.00017 -2.15159 D167 -0.05121 0.00000 -0.00083 0.00040 -0.00043 -0.05164 D168 0.03027 0.00004 -0.00081 0.00073 -0.00008 0.03019 D169 2.07213 0.00000 -0.00079 0.00062 -0.00017 2.07196 D170 -2.11084 0.00000 -0.00089 0.00046 -0.00043 -2.11127 D171 1.79855 0.00002 0.00041 -0.00027 0.00013 1.79869 D172 -0.38876 0.00001 0.00054 -0.00051 0.00003 -0.38873 D173 -2.46860 0.00000 0.00049 -0.00054 -0.00005 -2.46865 D174 2.73970 0.00005 0.00049 0.00036 0.00086 2.74056 D175 -1.48452 0.00004 0.00045 0.00041 0.00086 -1.48366 D176 0.66145 0.00002 0.00046 0.00030 0.00076 0.66221 D177 3.10041 0.00001 0.00012 0.00014 0.00026 3.10067 D178 0.02050 -0.00001 -0.00012 -0.00016 -0.00028 0.02022 D179 -3.13995 0.00000 -0.00003 0.00013 0.00010 -3.13985 D180 -1.05055 0.00000 -0.00003 0.00013 0.00010 -1.05045 D181 1.05822 0.00000 -0.00004 0.00017 0.00013 1.05836 D182 -2.55773 -0.00001 -0.00013 0.00061 0.00048 -2.55725 D183 1.60752 0.00000 -0.00008 0.00052 0.00044 1.60795 D184 -0.49568 0.00000 -0.00006 0.00053 0.00047 -0.49521 D185 1.68891 0.00000 -0.00014 0.00079 0.00065 1.68956 D186 -0.42903 0.00001 -0.00009 0.00070 0.00060 -0.42843 D187 -2.53224 0.00002 -0.00007 0.00071 0.00064 -2.53159 D188 -0.51180 0.00000 -0.00013 0.00059 0.00046 -0.51134 D189 -2.62974 0.00001 -0.00008 0.00050 0.00041 -2.62933 D190 1.55024 0.00001 -0.00006 0.00051 0.00045 1.55069 D191 -0.68726 0.00000 0.00009 -0.00048 -0.00039 -0.68765 D192 -2.74495 0.00001 0.00011 -0.00043 -0.00031 -2.74527 D193 1.48818 0.00001 0.00010 -0.00041 -0.00031 1.48787 D194 -1.44033 -0.00001 -0.00022 0.00221 0.00199 -1.43834 D195 1.67148 0.00001 -0.00024 0.00242 0.00218 1.67366 D196 0.60427 0.00000 -0.00024 0.00220 0.00196 0.60624 D197 -2.56710 0.00002 -0.00026 0.00241 0.00215 -2.56495 D198 2.63140 0.00000 -0.00022 0.00208 0.00186 2.63326 D199 -0.53997 0.00002 -0.00024 0.00229 0.00205 -0.53792 D200 1.70228 0.00000 0.00003 0.00066 0.00070 1.70297 D201 -0.40032 0.00000 0.00004 0.00063 0.00067 -0.39965 D202 -2.47946 0.00001 0.00007 0.00054 0.00061 -2.47885 D203 -0.37602 0.00000 0.00000 0.00059 0.00059 -0.37543 D204 -2.47861 0.00000 0.00000 0.00056 0.00056 -2.47805 D205 1.72543 0.00000 0.00004 0.00046 0.00050 1.72594 D206 -2.47350 0.00001 0.00004 0.00071 0.00074 -2.47276 D207 1.70708 0.00001 0.00004 0.00067 0.00072 1.70780 D208 -0.37205 0.00002 0.00008 0.00058 0.00066 -0.37140 D209 1.13055 0.00001 -0.00004 -0.00022 -0.00026 1.13030 D210 -0.97679 0.00000 -0.00005 -0.00027 -0.00032 -0.97711 D211 -3.01475 -0.00003 -0.00008 -0.00035 -0.00043 -3.01518 D212 0.60313 -0.00001 0.00008 -0.00024 -0.00016 0.60297 D213 2.73955 -0.00001 0.00007 -0.00023 -0.00016 2.73939 D214 -1.50344 0.00000 0.00010 -0.00017 -0.00007 -1.50351 D215 -0.68153 -0.00002 -0.00001 -0.00041 -0.00042 -0.68195 D216 1.32523 0.00000 0.00003 -0.00030 -0.00027 1.32496 D217 -2.95578 -0.00001 0.00003 -0.00034 -0.00032 -2.95610 D218 1.41526 -0.00001 -0.00004 -0.00035 -0.00038 1.41487 D219 -2.86117 0.00000 0.00000 -0.00023 -0.00023 -2.86140 D220 -0.85899 0.00000 0.00000 -0.00027 -0.00028 -0.85927 D221 -2.77040 0.00000 -0.00002 -0.00029 -0.00030 -2.77070 D222 -0.76364 0.00001 0.00002 -0.00018 -0.00015 -0.76379 D223 1.23854 0.00001 0.00002 -0.00022 -0.00020 1.23834 D224 -2.83265 0.00000 0.00008 -0.00063 -0.00055 -2.83320 D225 -0.71175 -0.00001 0.00009 -0.00067 -0.00058 -0.71233 D226 1.38178 0.00000 0.00012 -0.00069 -0.00056 1.38122 D227 -0.95630 0.00000 0.00008 -0.00035 -0.00028 -0.95658 D228 1.10340 0.00001 0.00005 -0.00029 -0.00024 1.10316 D229 -3.08271 0.00001 0.00003 -0.00020 -0.00017 -3.08288 D230 -2.96820 -0.00001 0.00003 -0.00047 -0.00044 -2.96865 D231 -0.90850 0.00000 0.00000 -0.00041 -0.00040 -0.90891 D232 1.18858 0.00000 -0.00002 -0.00032 -0.00034 1.18824 D233 1.28065 -0.00001 0.00007 -0.00053 -0.00046 1.28019 D234 -2.94283 0.00000 0.00004 -0.00046 -0.00042 -2.94325 D235 -0.84575 0.00001 0.00002 -0.00038 -0.00035 -0.84611 D236 1.13119 0.00001 0.00002 -0.00001 0.00001 1.13120 D237 -1.09426 0.00001 0.00004 -0.00001 0.00004 -1.09422 D238 -3.13633 0.00001 0.00005 -0.00005 0.00000 -3.13633 D239 3.10679 0.00001 0.00001 -0.00012 -0.00011 3.10667 D240 -0.00556 -0.00001 0.00003 -0.00033 -0.00030 -0.00586 D241 3.12494 0.00001 -0.00025 0.00134 0.00109 3.12603 D242 -1.06922 0.00001 -0.00026 0.00139 0.00113 -1.06809 D243 1.03578 0.00001 -0.00026 0.00136 0.00110 1.03688 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.020825 0.001800 NO RMS Displacement 0.004590 0.001200 NO Predicted change in Energy=-1.120189D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:26:43 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.848707 -0.597570 0.256485 2 6 0 5.821769 0.575023 0.687324 3 6 0 6.524378 1.853484 0.238708 4 6 0 7.985573 1.840030 0.725931 5 6 0 8.593841 0.481267 0.541367 6 1 0 6.013541 2.707975 0.699420 7 1 0 8.523437 2.577502 0.120373 8 1 0 9.667790 0.361142 0.628835 9 1 0 5.796805 0.506980 1.783211 10 8 0 6.481899 -0.595254 0.171682 11 8 0 4.529129 0.566411 0.160554 12 8 0 6.534777 1.940289 -1.180408 13 1 0 5.615456 2.069774 -1.462461 14 8 0 8.079752 2.301586 2.075564 15 1 0 8.006090 1.530551 2.659752 16 6 0 8.471027 -1.944843 -0.001454 17 8 0 8.015210 -2.671562 -1.041750 18 8 0 9.356777 -2.374494 0.700302 19 6 0 7.261790 -2.078259 -2.116972 20 1 0 7.521917 -1.025096 -2.256112 21 1 0 7.538397 -2.643519 -3.009103 22 1 0 6.189156 -2.169595 -1.935422 23 6 0 2.332961 0.243647 1.107976 24 6 0 1.139318 -0.414557 -0.897744 25 6 0 1.845562 -1.757663 -0.614186 26 6 0 3.351857 -1.508571 -0.434630 27 6 0 3.633573 -0.431815 0.679040 28 1 0 1.784571 -0.473244 1.731998 29 1 0 1.722009 -2.385641 -1.506903 30 1 0 3.815184 -2.456534 -0.134197 31 1 0 4.086187 -0.903988 1.552892 32 1 0 1.387321 -0.098875 -1.913362 33 8 0 1.548132 0.614976 -0.030317 34 8 0 -0.294015 -0.514606 -0.926345 35 8 0 1.358022 -2.418319 0.541688 36 1 0 0.518429 -2.856933 0.290374 37 8 0 3.844507 -1.092263 -1.696939 38 1 0 4.519271 -0.414515 -1.510049 39 6 0 2.565865 1.503708 1.947207 40 8 0 1.702659 2.503536 1.759454 41 8 0 3.454839 1.550331 2.767695 42 6 0 -2.170778 0.575844 0.061590 43 6 0 -3.853431 -1.068647 -0.404701 44 6 0 -3.182591 -1.804715 0.777261 45 6 0 -1.651113 -1.835650 0.647229 46 6 0 -1.035111 -0.427935 0.296497 47 1 0 -2.683475 0.750263 1.016258 48 1 0 -3.540260 -2.844095 0.766326 49 1 0 -1.263331 -2.169352 1.613193 50 1 0 -0.402829 -0.068296 1.105838 51 1 0 -3.978915 -1.735300 -1.265205 52 8 0 -3.075241 0.019004 -0.894470 53 8 0 -5.101943 -0.636649 0.065021 54 8 0 -3.470660 -1.179945 2.016512 55 1 0 -4.433331 -1.031735 2.054082 56 8 0 -1.266540 -2.807159 -0.325953 57 1 0 -1.034897 -2.293810 -1.125381 58 6 0 -1.655109 1.927402 -0.412080 59 8 0 -2.368626 2.435847 -1.419926 60 8 0 -0.729792 2.502312 0.125551 61 6 0 -1.962542 3.743192 -1.881745 62 1 0 -2.650735 3.985798 -2.690339 63 1 0 -2.039311 4.470088 -1.070308 64 1 0 -0.932865 3.709303 -2.244084 65 6 0 -7.513322 -0.565951 -0.091155 66 6 0 -7.078767 1.675388 0.699547 67 6 0 -6.146527 2.029009 -0.491994 68 6 0 -6.147840 0.915701 -1.551294 69 6 0 -6.174437 -0.460215 -0.880260 70 1 0 -8.255628 -1.025503 -0.750796 71 1 0 -5.124548 2.167801 -0.111836 72 1 0 -7.091592 1.006071 -2.101385 73 1 0 -6.115246 -1.257716 -1.630818 74 1 0 -6.506504 1.253474 1.529013 75 8 0 -8.047364 0.687755 0.271401 76 8 0 -7.759490 2.774205 1.169786 77 1 0 -7.949176 3.336854 0.396552 78 8 0 -6.609935 3.242381 -1.076929 79 1 0 -6.210522 3.293482 -1.961078 80 8 0 -5.130502 1.108808 -2.515600 81 1 0 -4.265191 1.031205 -2.066077 82 6 0 -7.322334 -1.488240 1.121471 83 8 0 -7.439019 -2.776714 0.743341 84 8 0 -7.070880 -1.129521 2.250060 85 1 0 1.050966 2.291999 1.054464 86 6 0 -7.235210 -3.750328 1.785683 87 1 0 -7.381417 -4.720780 1.311735 88 1 0 -6.224075 -3.668469 2.193970 89 1 0 -7.957423 -3.600078 2.591474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387256 0.0216811 0.0204181 Leave Link 202 at Thu Mar 27 08:26:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7735.9230671466 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:26:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 699 699 699 704 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:26:46 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:26:46 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.000243 -0.000020 -0.000401 Rot= 1.000000 -0.000018 -0.000004 0.000021 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86261302432 Leave Link 401 at Thu Mar 27 08:26:52 2014, MaxMem= 1048576000 cpu: 44.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97237311390 DIIS: error= 1.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97237311390 IErMin= 1 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 5.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.341 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=1.08D-03 OVMax= 9.15D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.71D-05 CP: 1.00D+00 E= -2856.97243409855 Delta-E= -0.000060984654 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97243409855 IErMin= 2 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 5.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.104D+01 Coeff: -0.448D-01 0.104D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=2.13D-04 DE=-6.10D-05 OVMax= 3.35D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97270657554 Delta-E= -0.000272476984 Rises=F Damp=F DIIS: error= 9.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97270657554 IErMin= 1 ErrMin= 9.07D-05 ErrMax= 9.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-06 BMatP= 9.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=2.13D-04 DE=-2.72D-04 OVMax= 6.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -2856.97270923268 Delta-E= -0.000002657138 Rises=F Damp=F DIIS: error= 8.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97270923268 IErMin= 2 ErrMin= 8.54D-05 ErrMax= 8.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-06 BMatP= 9.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D+00 0.536D+00 Coeff: 0.464D+00 0.536D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=3.54D-04 DE=-2.66D-06 OVMax= 7.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 1.00D+00 9.77D-01 E= -2856.97271241442 Delta-E= -0.000003181742 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97271241442 IErMin= 3 ErrMin= 7.04D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-06 BMatP= 7.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-01 0.394D+00 0.584D+00 Coeff: 0.226D-01 0.394D+00 0.584D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=2.22D-04 DE=-3.18D-06 OVMax= 3.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 1.00D+00 9.95D-01 6.14D-01 E= -2856.97271471876 Delta-E= -0.000002304345 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97271471876 IErMin= 4 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 3.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-02 0.241D+00 0.392D+00 0.373D+00 Coeff: -0.597D-02 0.241D+00 0.392D+00 0.373D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=5.86D-05 DE=-2.30D-06 OVMax= 7.58D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 9.95D-01 6.25D-01 4.01D-01 E= -2856.97271495444 Delta-E= -0.000000235677 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97271495444 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 3.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.114D+00 0.186D+00 0.186D+00 0.518D+00 Coeff: -0.328D-02 0.114D+00 0.186D+00 0.186D+00 0.518D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=6.02D-06 DE=-2.36D-07 OVMax= 1.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.58D-08 CP: 1.00D+00 9.95D-01 6.24D-01 4.04D-01 8.21D-01 E= -2856.97271495557 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97271495557 IErMin= 6 ErrMin= 4.88D-07 ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-03 0.274D-01 0.448D-01 0.477D-01 0.302D+00 0.579D+00 Coeff: -0.929D-03 0.274D-01 0.448D-01 0.477D-01 0.302D+00 0.579D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=2.58D-06 DE=-1.13D-09 OVMax= 6.36D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 9.96D-01 6.24D-01 4.05D-01 8.63D-01 CP: 7.56D-01 E= -2856.97271495599 Delta-E= -0.000000000420 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97271495599 IErMin= 7 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.586D-03 0.983D-03 0.290D-02 0.118D+00 0.374D+00 Coeff-Com: 0.504D+00 Coeff: -0.109D-03 0.586D-03 0.983D-03 0.290D-02 0.118D+00 0.374D+00 Coeff: 0.504D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=8.80D-07 DE=-4.20D-10 OVMax= 1.79D-06 SCF Done: E(RB3LYP) = -2856.97271496 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0086 KE= 2.832486505012D+03 PE=-2.216215778452D+04 EE= 8.736775497402D+03 Leave Link 502 at Thu Mar 27 08:29:32 2014, MaxMem= 1048576000 cpu: 1275.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:29:32 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:29:32 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 Thu Mar 27 08:30:28 2014, MaxMem= 1048576000 cpu: 443.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.30458047D+00-8.63128637D-01-2.53316092D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025863 -0.000019198 -0.000005927 2 6 -0.000021535 -0.000046394 -0.000031638 3 6 -0.000004036 0.000013412 -0.000022235 4 6 -0.000009913 -0.000015251 -0.000003478 5 6 -0.000022785 0.000002391 0.000017989 6 1 -0.000002805 0.000003864 0.000011871 7 1 -0.000014774 0.000012313 -0.000001380 8 1 0.000003023 0.000000622 0.000015535 9 1 -0.000006539 -0.000004784 0.000005671 10 8 -0.000029978 0.000025214 0.000022651 11 8 0.000020226 -0.000077847 -0.000033854 12 8 0.000009730 0.000013869 0.000017016 13 1 -0.000002007 -0.000016260 0.000002224 14 8 0.000062265 0.000003347 0.000007066 15 1 -0.000030430 -0.000004954 0.000003708 16 6 0.000049159 0.000060173 -0.000059471 17 8 -0.000049343 -0.000012261 0.000044892 18 8 0.000007291 -0.000028532 0.000028527 19 6 0.000012408 0.000007260 -0.000042921 20 1 -0.000006057 -0.000001534 0.000000551 21 1 0.000009898 0.000003459 0.000002018 22 1 0.000005299 0.000000303 0.000002224 23 6 0.000001503 -0.000002754 0.000013968 24 6 0.000007584 0.000034478 0.000039379 25 6 0.000012954 0.000037029 0.000011165 26 6 0.000008231 0.000009892 -0.000001752 27 6 -0.000031028 0.000038854 -0.000020102 28 1 -0.000019734 0.000007543 0.000010963 29 1 0.000009356 -0.000008166 -0.000000652 30 1 0.000003832 -0.000000482 -0.000000056 31 1 0.000014381 -0.000015017 -0.000007420 32 1 -0.000016613 0.000012681 -0.000011556 33 8 0.000017240 -0.000008412 -0.000064316 34 8 -0.000016038 -0.000053875 0.000045024 35 8 -0.000013122 -0.000019574 -0.000001550 36 1 0.000025626 -0.000018404 0.000005542 37 8 0.000016567 0.000027609 0.000052271 38 1 -0.000003411 0.000011294 0.000005588 39 6 -0.000070006 -0.000039400 -0.000001100 40 8 0.000015850 -0.000030977 0.000014748 41 8 0.000024051 0.000028940 0.000029503 42 6 -0.000040841 0.000037511 -0.000020410 43 6 0.000019367 -0.000004886 -0.000016027 44 6 0.000005006 0.000008299 -0.000018349 45 6 -0.000001612 0.000044785 0.000000822 46 6 0.000007374 -0.000044575 -0.000055176 47 1 0.000012173 0.000004491 -0.000001964 48 1 -0.000002027 -0.000001816 0.000001404 49 1 0.000008214 -0.000002517 0.000009219 50 1 -0.000001847 -0.000004160 0.000017183 51 1 0.000000334 -0.000006378 -0.000001081 52 8 -0.000008125 0.000010851 0.000025253 53 8 -0.000036297 0.000023543 -0.000013972 54 8 -0.000013242 -0.000029565 0.000007251 55 1 -0.000005281 -0.000006381 -0.000008139 56 8 0.000023577 0.000060359 -0.000009695 57 1 -0.000012197 -0.000003625 -0.000009250 58 6 -0.000035445 -0.000048122 -0.000056088 59 8 0.000007211 0.000005847 0.000010632 60 8 0.000017427 0.000014838 0.000048684 61 6 0.000001139 -0.000002869 0.000002765 62 1 -0.000002797 0.000002889 0.000002344 63 1 0.000000108 0.000001793 0.000005333 64 1 0.000001617 0.000001762 0.000004937 65 6 -0.000007534 -0.000015147 0.000008337 66 6 0.000010155 -0.000003008 -0.000012807 67 6 -0.000022143 -0.000001777 -0.000009868 68 6 -0.000042741 -0.000006834 0.000053851 69 6 0.000054438 0.000000918 0.000024537 70 1 -0.000005330 -0.000001809 -0.000008200 71 1 0.000012110 -0.000000922 0.000002110 72 1 0.000004904 0.000000396 -0.000008529 73 1 -0.000007049 0.000001243 -0.000010719 74 1 0.000001895 -0.000003554 0.000008185 75 8 0.000006388 0.000006715 0.000012790 76 8 -0.000028374 -0.000004327 0.000001432 77 1 0.000014685 0.000000513 0.000006059 78 8 0.000007000 0.000004673 0.000006439 79 1 0.000005398 0.000005153 -0.000008586 80 8 0.000036130 0.000000950 -0.000022705 81 1 0.000000509 0.000004121 -0.000005607 82 6 0.000021837 -0.000043723 -0.000066609 83 8 -0.000020377 0.000043059 0.000005363 84 8 -0.000003676 0.000015965 0.000029136 85 1 0.000021224 0.000023350 -0.000015904 86 6 0.000013348 -0.000019237 0.000008876 87 1 -0.000000594 -0.000000387 -0.000011943 88 1 -0.000003161 0.000004490 -0.000003469 89 1 -0.000005059 -0.000003364 -0.000008533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077847 RMS 0.000022303 Leave Link 716 at Thu Mar 27 08:30:28 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 0.000097827 RMS 0.000017593 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 = .17593D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 DE= -9.27D-07 DEPred=-1.12D-06 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 6.7347D-01 5.5305D-02 Trust test= 8.27D-01 RLast= 1.84D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 1 0 -1 1 -1 1 0 -1 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 0 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00139 0.00195 0.00225 0.00306 0.00459 Eigenvalues --- 0.00507 0.00531 0.00606 0.00722 0.00766 Eigenvalues --- 0.00801 0.00971 0.01092 0.01106 0.01181 Eigenvalues --- 0.01272 0.01282 0.01323 0.01353 0.01385 Eigenvalues --- 0.01431 0.01486 0.01497 0.01560 0.01588 Eigenvalues --- 0.01640 0.01655 0.01709 0.01804 0.01836 Eigenvalues --- 0.01895 0.02057 0.02153 0.02217 0.02400 Eigenvalues --- 0.02652 0.02905 0.02968 0.03020 0.03145 Eigenvalues --- 0.03198 0.03439 0.03692 0.03780 0.03866 Eigenvalues --- 0.04082 0.04269 0.04295 0.04404 0.04450 Eigenvalues --- 0.04551 0.04597 0.04651 0.04757 0.04884 Eigenvalues --- 0.04914 0.05022 0.05043 0.05100 0.05141 Eigenvalues --- 0.05203 0.05252 0.05328 0.05376 0.05468 Eigenvalues --- 0.05527 0.05661 0.05696 0.05797 0.05954 Eigenvalues --- 0.06138 0.06274 0.06374 0.06405 0.06446 Eigenvalues --- 0.06511 0.06610 0.06692 0.06826 0.06867 Eigenvalues --- 0.06935 0.07030 0.07171 0.07261 0.07361 Eigenvalues --- 0.07557 0.07645 0.07735 0.07952 0.08041 Eigenvalues --- 0.08202 0.08933 0.09036 0.09402 0.09451 Eigenvalues --- 0.09537 0.09749 0.10126 0.10239 0.10278 Eigenvalues --- 0.10458 0.10672 0.10723 0.10737 0.11410 Eigenvalues --- 0.11497 0.12108 0.12760 0.13400 0.13542 Eigenvalues --- 0.15097 0.15292 0.15750 0.15838 0.15868 Eigenvalues --- 0.15951 0.15980 0.15995 0.15997 0.16001 Eigenvalues --- 0.16004 0.16013 0.16017 0.16026 0.16045 Eigenvalues --- 0.16052 0.16107 0.16164 0.16227 0.16351 Eigenvalues --- 0.16484 0.16935 0.17070 0.17368 0.17512 Eigenvalues --- 0.17659 0.17948 0.18339 0.18731 0.19297 Eigenvalues --- 0.19520 0.19683 0.19985 0.20158 0.20248 Eigenvalues --- 0.20637 0.21124 0.21874 0.22153 0.22752 Eigenvalues --- 0.23155 0.23626 0.23779 0.24629 0.24852 Eigenvalues --- 0.24987 0.25020 0.25046 0.25132 0.25357 Eigenvalues --- 0.25773 0.26059 0.26240 0.26384 0.26548 Eigenvalues --- 0.26988 0.27018 0.27207 0.27567 0.27587 Eigenvalues --- 0.27637 0.27787 0.27940 0.28146 0.28373 Eigenvalues --- 0.28628 0.28904 0.30206 0.30260 0.30409 Eigenvalues --- 0.30490 0.30582 0.30617 0.30640 0.30711 Eigenvalues --- 0.30743 0.30807 0.30868 0.30928 0.30947 Eigenvalues --- 0.31017 0.31083 0.31123 0.31177 0.31203 Eigenvalues --- 0.31295 0.31511 0.31653 0.31709 0.31765 Eigenvalues --- 0.31837 0.31879 0.31924 0.31936 0.31950 Eigenvalues --- 0.31969 0.32139 0.32904 0.33289 0.33434 Eigenvalues --- 0.34480 0.35786 0.37008 0.37927 0.38339 Eigenvalues --- 0.38785 0.39050 0.40191 0.40568 0.40773 Eigenvalues --- 0.40939 0.41229 0.41355 0.41663 0.41855 Eigenvalues --- 0.41926 0.42678 0.43030 0.43066 0.43178 Eigenvalues --- 0.43214 0.43496 0.44021 0.44433 0.44958 Eigenvalues --- 0.45575 0.45823 0.47306 0.50601 0.51543 Eigenvalues --- 0.52611 0.52646 0.53058 0.53120 0.53424 Eigenvalues --- 0.53534 0.53835 0.54064 0.54110 0.54241 Eigenvalues --- 0.54298 0.54380 0.55173 0.63690 0.67959 Eigenvalues --- 0.77868 0.84784 0.88567 0.89646 0.90375 Eigenvalues --- 0.96490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.08372582D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.42D-05 SmlDif= 1.00D-05 RMS Error= 0.4446521570D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.85327 0.19307 -0.02988 -0.05499 0.03852 Iteration 1 RMS(Cart)= 0.00145566 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 ITry= 1 IFail=0 DXMaxC= 6.22D-03 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53553 -0.00001 0.00000 -0.00001 -0.00001 2.53552 R2 2.58786 0.00004 0.00002 0.00002 0.00004 2.58790 R3 2.84651 0.00000 -0.00002 0.00002 0.00000 2.84651 R4 2.88416 0.00002 0.00001 0.00003 0.00004 2.88420 R5 2.07545 0.00000 0.00000 0.00005 0.00005 2.07550 R6 2.71963 -0.00001 -0.00001 0.00003 0.00003 2.71966 R7 2.63783 -0.00003 0.00002 -0.00018 -0.00016 2.63767 R8 2.91083 0.00000 0.00000 0.00007 0.00006 2.91089 R9 2.07299 0.00001 0.00000 0.00005 0.00005 2.07304 R10 2.68683 -0.00001 0.00001 -0.00008 -0.00007 2.68675 R11 2.83477 -0.00001 0.00000 -0.00004 -0.00004 2.83474 R12 2.06997 0.00000 0.00001 0.00001 0.00002 2.06999 R13 2.70133 0.00001 -0.00001 0.00005 0.00004 2.70136 R14 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 R15 2.71707 -0.00004 -0.00004 0.00003 -0.00002 2.71705 R16 1.83359 0.00000 -0.00001 0.00002 0.00002 1.83361 R17 1.83332 0.00000 0.00000 0.00001 0.00001 1.83334 R18 2.54805 0.00001 0.00003 -0.00005 -0.00001 2.54804 R19 2.28463 0.00003 0.00002 0.00001 0.00002 2.28465 R20 2.72262 0.00002 -0.00001 0.00003 0.00003 2.72265 R21 2.06679 -0.00001 -0.00001 0.00000 -0.00001 2.06679 R22 2.06312 0.00000 0.00000 0.00000 0.00001 2.06312 R23 2.06305 0.00000 0.00000 0.00002 0.00001 2.06306 R24 2.88567 0.00003 0.00003 -0.00006 -0.00003 2.88564 R25 2.07360 0.00001 0.00000 0.00006 0.00006 2.07366 R26 2.70538 0.00001 -0.00001 0.00002 0.00001 2.70539 R27 2.89462 0.00000 0.00000 -0.00003 -0.00003 2.89459 R28 2.91724 0.00004 0.00004 0.00003 0.00007 2.91730 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0.00024 -1.48342 D176 0.66221 0.00000 -0.00012 0.00037 0.00025 0.66246 D177 3.10067 -0.00001 -0.00004 0.00000 -0.00004 3.10063 D178 0.02022 0.00001 0.00006 -0.00007 0.00000 0.02022 D179 -3.13985 0.00000 0.00000 0.00007 0.00007 -3.13978 D180 -1.05045 0.00000 0.00000 0.00006 0.00006 -1.05038 D181 1.05836 0.00000 0.00000 0.00007 0.00007 1.05842 D182 -2.55725 -0.00001 -0.00016 0.00030 0.00014 -2.55711 D183 1.60795 0.00000 -0.00016 0.00036 0.00020 1.60815 D184 -0.49521 0.00000 -0.00014 0.00036 0.00022 -0.49499 D185 1.68956 -0.00001 -0.00018 0.00037 0.00019 1.68975 D186 -0.42843 0.00000 -0.00018 0.00043 0.00025 -0.42818 D187 -2.53159 0.00000 -0.00016 0.00043 0.00028 -2.53132 D188 -0.51134 -0.00001 -0.00013 0.00028 0.00015 -0.51119 D189 -2.62933 0.00001 -0.00013 0.00034 0.00021 -2.62912 D190 1.55069 0.00001 -0.00011 0.00034 0.00023 1.55093 D191 -0.68765 0.00000 0.00011 -0.00033 -0.00022 -0.68788 D192 -2.74527 0.00000 0.00008 -0.00030 -0.00021 -2.74548 D193 1.48787 0.00000 0.00009 -0.00031 -0.00022 1.48766 D194 -1.43834 -0.00001 -0.00058 0.00128 0.00070 -1.43765 D195 1.67366 0.00000 -0.00042 0.00129 0.00087 1.67453 D196 0.60624 0.00000 -0.00054 0.00126 0.00072 0.60696 D197 -2.56495 0.00001 -0.00037 0.00127 0.00090 -2.56405 D198 2.63326 0.00000 -0.00054 0.00124 0.00069 2.63395 D199 -0.53792 0.00001 -0.00038 0.00125 0.00087 -0.53706 D200 1.70297 0.00000 -0.00014 0.00066 0.00052 1.70349 D201 -0.39965 0.00000 -0.00013 0.00070 0.00057 -0.39908 D202 -2.47885 0.00000 -0.00014 0.00069 0.00054 -2.47831 D203 -0.37543 0.00000 -0.00011 0.00062 0.00051 -0.37492 D204 -2.47805 0.00000 -0.00010 0.00067 0.00056 -2.47749 D205 1.72594 0.00000 -0.00012 0.00065 0.00053 1.72646 D206 -2.47276 0.00000 -0.00015 0.00072 0.00058 -2.47218 D207 1.70780 0.00000 -0.00014 0.00077 0.00064 1.70843 D208 -0.37140 0.00000 -0.00015 0.00076 0.00060 -0.37080 D209 1.13030 0.00000 0.00005 -0.00023 -0.00018 1.13012 D210 -0.97711 0.00000 0.00006 -0.00027 -0.00021 -0.97732 D211 -3.01518 0.00001 0.00010 -0.00034 -0.00024 -3.01542 D212 0.60297 -0.00001 -0.00006 -0.00041 -0.00047 0.60250 D213 2.73939 0.00000 -0.00004 -0.00038 -0.00042 2.73898 D214 -1.50351 -0.00001 -0.00007 -0.00035 -0.00042 -1.50393 D215 -0.68195 0.00000 0.00004 -0.00054 -0.00050 -0.68245 D216 1.32496 0.00000 0.00000 -0.00039 -0.00039 1.32457 D217 -2.95610 0.00000 0.00004 -0.00050 -0.00046 -2.95656 D218 1.41487 0.00000 0.00005 -0.00058 -0.00053 1.41435 D219 -2.86140 0.00000 0.00001 -0.00042 -0.00041 -2.86181 D220 -0.85927 0.00000 0.00004 -0.00053 -0.00049 -0.85976 D221 -2.77070 -0.00001 0.00003 -0.00055 -0.00052 -2.77122 D222 -0.76379 0.00000 -0.00001 -0.00040 -0.00041 -0.76420 D223 1.23834 0.00000 0.00002 -0.00050 -0.00048 1.23786 D224 -2.83320 0.00000 -0.00004 -0.00012 -0.00016 -2.83336 D225 -0.71233 0.00000 -0.00005 -0.00012 -0.00017 -0.71251 D226 1.38122 0.00000 -0.00007 -0.00012 -0.00020 1.38102 D227 -0.95658 0.00000 0.00012 0.00006 0.00018 -0.95640 D228 1.10316 0.00000 0.00012 -0.00001 0.00011 1.10327 D229 -3.08288 0.00000 0.00011 0.00003 0.00014 -3.08274 D230 -2.96865 -0.00001 0.00017 -0.00010 0.00007 -2.96857 D231 -0.90891 0.00000 0.00017 -0.00017 0.00000 -0.90890 D232 1.18824 0.00000 0.00015 -0.00012 0.00003 1.18827 D233 1.28019 0.00000 0.00016 -0.00004 0.00011 1.28031 D234 -2.94325 0.00000 0.00016 -0.00011 0.00004 -2.94321 D235 -0.84611 0.00000 0.00014 -0.00007 0.00007 -0.84603 D236 1.13120 0.00000 0.00002 0.00003 0.00004 1.13125 D237 -1.09422 0.00000 0.00003 0.00004 0.00007 -1.09415 D238 -3.13633 0.00000 0.00003 0.00001 0.00004 -3.13629 D239 3.10667 0.00001 0.00016 -0.00016 0.00000 3.10667 D240 -0.00586 0.00000 0.00000 -0.00017 -0.00017 -0.00603 D241 3.12603 0.00001 -0.00012 0.00108 0.00095 3.12698 D242 -1.06809 0.00001 -0.00013 0.00113 0.00100 -1.06709 D243 1.03688 0.00001 -0.00013 0.00111 0.00098 1.03787 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006219 0.001800 NO RMS Displacement 0.001455 0.001200 NO Predicted change in Energy=-4.931263D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:30:28 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.848682 -0.596694 0.255137 2 6 0 5.821634 0.575320 0.686594 3 6 0 6.523485 1.854072 0.237545 4 6 0 7.985094 1.841160 0.723644 5 6 0 8.593538 0.482411 0.539716 6 1 0 6.012710 2.708385 0.698714 7 1 0 8.522297 2.578302 0.117082 8 1 0 9.667500 0.362542 0.627428 9 1 0 5.797519 0.507135 1.782518 10 8 0 6.481849 -0.594676 0.170385 11 8 0 4.528713 0.566333 0.160747 12 8 0 6.532771 1.940910 -1.181538 13 1 0 5.612981 2.068506 -1.462953 14 8 0 8.080546 2.303822 2.072830 15 1 0 8.006037 1.533381 2.657704 16 6 0 8.471264 -1.943980 -0.002108 17 8 0 8.015179 -2.671493 -1.041721 18 8 0 9.356768 -2.373377 0.700133 19 6 0 7.262995 -2.078686 -2.118103 20 1 0 7.523593 -1.025706 -2.257723 21 1 0 7.540277 -2.644665 -3.009572 22 1 0 6.190163 -2.169537 -1.937434 23 6 0 2.332879 0.243898 1.109035 24 6 0 1.139297 -0.415280 -0.896406 25 6 0 1.845665 -1.758259 -0.612362 26 6 0 3.351940 -1.509234 -0.432463 27 6 0 3.633519 -0.431630 0.680337 28 1 0 1.784445 -0.472651 1.733465 29 1 0 1.722473 -2.386502 -1.504949 30 1 0 3.815076 -2.456978 -0.131058 31 1 0 4.086549 -0.903055 1.554386 32 1 0 1.387286 -0.099959 -1.912165 33 8 0 1.547953 0.614629 -0.029393 34 8 0 -0.294052 -0.515375 -0.925153 35 8 0 1.357933 -2.418774 0.543511 36 1 0 0.518712 -2.857864 0.291907 37 8 0 3.845147 -1.093954 -1.694860 38 1 0 4.520274 -0.416521 -1.508257 39 6 0 2.565658 1.504271 1.947802 40 8 0 1.702674 2.504080 1.759335 41 8 0 3.454514 1.551308 2.768410 42 6 0 -2.171072 0.575214 0.062361 43 6 0 -3.853746 -1.069039 -0.405196 44 6 0 -3.183413 -1.805951 0.776481 45 6 0 -1.651803 -1.836469 0.647569 46 6 0 -1.035583 -0.428782 0.297452 47 1 0 -2.684061 0.749546 1.016883 48 1 0 -3.540800 -2.845417 0.764385 49 1 0 -1.264663 -2.170326 1.613755 50 1 0 -0.403554 -0.069423 1.107129 51 1 0 -3.979123 -1.735231 -1.266088 52 8 0 -3.075351 0.018836 -0.894100 53 8 0 -5.102258 -0.637031 0.064527 54 8 0 -3.472676 -1.182555 2.016157 55 1 0 -4.435412 -1.034572 2.052954 56 8 0 -1.266321 -2.807669 -0.325532 57 1 0 -1.034839 -2.294195 -1.124909 58 6 0 -1.655172 1.926863 -0.410772 59 8 0 -2.367846 2.435316 -1.419214 60 8 0 -0.730404 2.501851 0.127763 61 6 0 -1.961527 3.742758 -1.880530 62 1 0 -2.649079 3.985367 -2.689678 63 1 0 -2.039072 4.469547 -1.069067 64 1 0 -0.931538 3.709042 -2.242007 65 6 0 -7.513572 -0.565183 -0.091883 66 6 0 -7.078391 1.675873 0.699504 67 6 0 -6.145454 2.029241 -0.491556 68 6 0 -6.147313 0.916360 -1.551271 69 6 0 -6.174537 -0.459803 -0.880812 70 1 0 -8.256007 -1.024319 -0.751696 71 1 0 -5.123473 2.167011 -0.111001 72 1 0 -7.090968 1.007409 -2.101412 73 1 0 -6.115595 -1.257014 -1.631705 74 1 0 -6.506709 1.253639 1.529222 75 8 0 -8.047196 0.688678 0.270797 76 8 0 -7.758943 2.774927 1.169460 77 1 0 -7.947688 3.337920 0.396255 78 8 0 -6.607642 3.243230 -1.076153 79 1 0 -6.207712 3.294377 -1.960081 80 8 0 -5.129820 1.109412 -2.515490 81 1 0 -4.264580 1.031173 -2.065945 82 6 0 -7.323064 -1.487774 1.120569 83 8 0 -7.439306 -2.776142 0.742064 84 8 0 -7.072435 -1.129263 2.249422 85 1 0 1.051279 2.292346 1.054134 86 6 0 -7.235870 -3.750009 1.784263 87 1 0 -7.380681 -4.720389 1.309727 88 1 0 -6.225299 -3.667394 2.193790 89 1 0 -7.959188 -3.600720 2.589247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387213 0.0216820 0.0204179 Leave Link 202 at Thu Mar 27 08:30:29 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 7735.9053594750 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:30:29 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= 699 699 699 704 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:30:31 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:30:31 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= -0.000112 0.000113 0.000069 Rot= 1.000000 0.000011 -0.000004 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 08:30:33 2014, MaxMem= 1048576000 cpu: 15.1 (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= -2856.97270563085 DIIS: error= 5.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97270563085 IErMin= 1 ErrMin= 5.04D-05 ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 5.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.341 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=3.55D-04 OVMax= 3.42D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.79D-06 CP: 1.00D+00 E= -2856.97271528496 Delta-E= -0.000009654113 Rises=F Damp=F DIIS: error= 5.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97271528496 IErMin= 2 ErrMin= 5.57D-06 ErrMax= 5.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 5.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.105D+01 Coeff: -0.484D-01 0.105D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=8.63D-05 DE=-9.65D-06 OVMax= 9.70D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.07D+00 E= -2856.97271526939 Delta-E= 0.000000015567 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97271528496 IErMin= 2 ErrMin= 5.57D-06 ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.631D+00 0.417D+00 Coeff: -0.478D-01 0.631D+00 0.417D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=5.09D-05 DE= 1.56D-08 OVMax= 7.77D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.08D+00 4.89D-01 E= -2856.97271543748 Delta-E= -0.000000168084 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97271543748 IErMin= 4 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.203D+00 0.187D+00 0.627D+00 Coeff: -0.169D-01 0.203D+00 0.187D+00 0.627D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.37D-05 DE=-1.68D-07 OVMax= 2.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.09D+00 5.03D-01 7.51D-01 E= -2856.97271544011 Delta-E= -0.000000002638 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97271544011 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 5.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-02 0.609D-01 0.758D-01 0.433D+00 0.436D+00 Coeff: -0.558D-02 0.609D-01 0.758D-01 0.433D+00 0.436D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=7.34D-06 DE=-2.64D-09 OVMax= 1.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.97D-08 CP: 1.00D+00 1.09D+00 5.12D-01 8.31D-01 5.95D-01 E= -2856.97271544217 Delta-E= -0.000000002057 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97271544217 IErMin= 6 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-11 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-03 0.353D-02 0.134D-01 0.134D+00 0.208D+00 0.641D+00 Coeff: -0.585D-03 0.353D-02 0.134D-01 0.134D+00 0.208D+00 0.641D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.21D-06 DE=-2.06D-09 OVMax= 1.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.77D-09 CP: 1.00D+00 1.09D+00 5.15D-01 8.47D-01 6.24D-01 CP: 7.15D-01 E= -2856.97271544228 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97271544228 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 9.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.510D-02-0.960D-03 0.291D-01 0.711D-01 0.371D+00 Coeff-Com: 0.535D+00 Coeff: 0.281D-03-0.510D-02-0.960D-03 0.291D-01 0.711D-01 0.371D+00 Coeff: 0.535D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=4.50D-07 DE=-1.13D-10 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -2856.97271544 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0086 KE= 2.832486577282D+03 PE=-2.216211933374D+04 EE= 8.736754681537D+03 Leave Link 502 at Thu Mar 27 08:32:47 2014, MaxMem= 1048576000 cpu: 1068.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:32:48 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:32:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 08:33:43 2014, MaxMem= 1048576000 cpu: 435.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.30279873D+00-8.65673381D-01-2.53454617D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055693 -0.000008643 -0.000008565 2 6 0.000024007 -0.000026034 0.000004524 3 6 0.000007965 0.000012788 0.000006301 4 6 -0.000012900 0.000008487 0.000017791 5 6 -0.000022066 -0.000002112 0.000002525 6 1 -0.000001430 -0.000005184 0.000004791 7 1 -0.000012714 0.000006064 0.000002505 8 1 0.000003255 0.000002104 0.000009217 9 1 -0.000004126 -0.000000764 -0.000001535 10 8 -0.000036429 0.000019110 0.000006424 11 8 -0.000006403 -0.000043377 0.000000138 12 8 0.000009400 0.000007877 0.000005229 13 1 -0.000000924 -0.000007927 0.000001536 14 8 0.000049480 -0.000006187 -0.000013836 15 1 -0.000028427 -0.000001630 0.000008983 16 6 -0.000005118 0.000008918 0.000006685 17 8 -0.000024337 -0.000004931 0.000013813 18 8 0.000010885 0.000003866 -0.000000127 19 6 0.000005035 0.000007251 -0.000022255 20 1 -0.000003476 0.000003661 0.000002763 21 1 0.000003029 0.000008412 0.000000459 22 1 0.000003827 -0.000005191 0.000005011 23 6 -0.000026112 -0.000033912 0.000039512 24 6 -0.000003835 0.000020161 0.000015660 25 6 0.000025516 0.000003290 0.000012673 26 6 0.000009821 0.000027031 -0.000022345 27 6 -0.000022358 0.000024286 -0.000022673 28 1 0.000004114 -0.000004947 -0.000007182 29 1 -0.000001841 0.000004005 -0.000000429 30 1 -0.000013753 -0.000011357 -0.000006071 31 1 0.000003620 -0.000000675 0.000000458 32 1 -0.000011274 0.000008272 -0.000000115 33 8 0.000025903 0.000007441 -0.000045394 34 8 -0.000009396 -0.000021586 0.000029578 35 8 -0.000011880 -0.000001495 0.000010551 36 1 -0.000005614 -0.000007800 0.000003145 37 8 -0.000013002 -0.000004364 0.000011348 38 1 -0.000003722 0.000015802 0.000000601 39 6 -0.000011749 -0.000005980 -0.000009755 40 8 -0.000005280 -0.000005463 -0.000000799 41 8 0.000019597 -0.000003162 0.000022094 42 6 -0.000049611 0.000021520 -0.000003874 43 6 0.000017694 0.000015328 -0.000007906 44 6 0.000002365 -0.000009121 0.000038020 45 6 0.000002786 0.000007991 -0.000013028 46 6 0.000026293 -0.000012609 -0.000056623 47 1 0.000006591 -0.000008887 0.000015999 48 1 0.000008622 -0.000006154 -0.000012270 49 1 -0.000000027 -0.000001361 -0.000001125 50 1 0.000001399 0.000002407 0.000010716 51 1 -0.000003699 0.000014203 -0.000005421 52 8 0.000014040 -0.000011769 -0.000005465 53 8 -0.000050595 0.000003752 -0.000019595 54 8 0.000016432 -0.000008754 -0.000008588 55 1 0.000002647 0.000015409 0.000001194 56 8 0.000001461 0.000006670 0.000002262 57 1 0.000005269 -0.000000945 -0.000001443 58 6 -0.000012184 -0.000017397 -0.000050880 59 8 0.000011617 -0.000002869 0.000020717 60 8 -0.000002908 -0.000009496 0.000021727 61 6 -0.000001065 0.000001400 0.000000175 62 1 0.000001816 0.000003384 0.000005163 63 1 0.000000488 0.000001020 0.000003473 64 1 0.000000050 0.000001790 0.000005180 65 6 -0.000008491 -0.000007349 -0.000003502 66 6 0.000000106 0.000001288 -0.000005888 67 6 -0.000007521 -0.000003632 -0.000003080 68 6 -0.000024349 0.000006523 0.000016267 69 6 0.000035933 0.000009208 0.000014503 70 1 0.000003520 -0.000000947 -0.000003972 71 1 0.000002805 0.000002337 0.000000328 72 1 0.000004304 -0.000000234 -0.000003438 73 1 -0.000008509 0.000001331 -0.000003863 74 1 -0.000003553 -0.000000895 0.000003316 75 8 0.000006263 -0.000009681 0.000012462 76 8 -0.000023144 -0.000013059 0.000019385 77 1 0.000014832 -0.000002720 0.000000273 78 8 0.000017027 0.000001064 -0.000011163 79 1 -0.000002596 0.000004060 -0.000003169 80 8 0.000024335 -0.000003512 -0.000011726 81 1 0.000004136 0.000010541 -0.000004952 82 6 -0.000001521 -0.000015504 -0.000034344 83 8 -0.000015668 0.000021268 -0.000002659 84 8 0.000010221 0.000004785 0.000012174 85 1 0.000004302 0.000018067 0.000008614 86 6 0.000012977 -0.000014975 0.000003626 87 1 0.000000500 0.000002440 -0.000007785 88 1 -0.000004696 0.000000826 -0.000004040 89 1 -0.000003677 -0.000002846 -0.000009004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056623 RMS 0.000014793 Leave Link 716 at Thu Mar 27 08:33:43 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 0.000058605 RMS 0.000010389 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 = .10389D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 DE= -4.86D-07 DEPred=-4.93D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 9.44D-03 DXMaxT set to 4.00D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 -1 1 0 -1 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 0 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00139 0.00181 0.00218 0.00299 0.00427 Eigenvalues --- 0.00492 0.00544 0.00587 0.00728 0.00786 Eigenvalues --- 0.00812 0.00956 0.01087 0.01113 0.01173 Eigenvalues --- 0.01209 0.01273 0.01314 0.01378 0.01388 Eigenvalues --- 0.01430 0.01491 0.01550 0.01574 0.01596 Eigenvalues --- 0.01633 0.01654 0.01743 0.01805 0.01830 Eigenvalues --- 0.01934 0.02073 0.02154 0.02218 0.02399 Eigenvalues --- 0.02628 0.02932 0.02972 0.03036 0.03163 Eigenvalues --- 0.03208 0.03450 0.03683 0.03766 0.03967 Eigenvalues --- 0.04078 0.04271 0.04296 0.04434 0.04451 Eigenvalues --- 0.04551 0.04585 0.04658 0.04758 0.04883 Eigenvalues --- 0.04974 0.05021 0.05040 0.05106 0.05131 Eigenvalues --- 0.05218 0.05280 0.05343 0.05419 0.05493 Eigenvalues --- 0.05520 0.05648 0.05702 0.05922 0.05987 Eigenvalues --- 0.06112 0.06290 0.06384 0.06406 0.06448 Eigenvalues --- 0.06529 0.06619 0.06690 0.06829 0.06873 Eigenvalues --- 0.06936 0.07036 0.07195 0.07295 0.07374 Eigenvalues --- 0.07610 0.07647 0.07764 0.07953 0.08066 Eigenvalues --- 0.08418 0.08870 0.09054 0.09406 0.09454 Eigenvalues --- 0.09669 0.09793 0.10120 0.10239 0.10279 Eigenvalues --- 0.10446 0.10673 0.10724 0.10737 0.11438 Eigenvalues --- 0.11496 0.12172 0.12771 0.13379 0.13553 Eigenvalues --- 0.15053 0.15191 0.15741 0.15839 0.15869 Eigenvalues --- 0.15937 0.15982 0.15993 0.15999 0.16003 Eigenvalues --- 0.16007 0.16015 0.16015 0.16028 0.16041 Eigenvalues --- 0.16049 0.16072 0.16219 0.16332 0.16357 Eigenvalues --- 0.16474 0.16935 0.17121 0.17369 0.17502 Eigenvalues --- 0.17753 0.17969 0.18368 0.18742 0.19327 Eigenvalues --- 0.19538 0.19690 0.20000 0.20209 0.20259 Eigenvalues --- 0.20768 0.21129 0.21970 0.22155 0.22774 Eigenvalues --- 0.23255 0.23718 0.24294 0.24632 0.24856 Eigenvalues --- 0.24987 0.25025 0.25059 0.25290 0.25341 Eigenvalues --- 0.25778 0.25980 0.26224 0.26391 0.26741 Eigenvalues --- 0.26922 0.27130 0.27154 0.27534 0.27588 Eigenvalues --- 0.27678 0.27784 0.27992 0.28180 0.28465 Eigenvalues --- 0.28665 0.28983 0.30188 0.30257 0.30406 Eigenvalues --- 0.30520 0.30588 0.30628 0.30653 0.30713 Eigenvalues --- 0.30773 0.30835 0.30867 0.30931 0.30952 Eigenvalues --- 0.31012 0.31104 0.31141 0.31178 0.31228 Eigenvalues --- 0.31292 0.31510 0.31651 0.31710 0.31767 Eigenvalues --- 0.31849 0.31923 0.31935 0.31950 0.31966 Eigenvalues --- 0.32051 0.32219 0.32964 0.33205 0.33440 Eigenvalues --- 0.34457 0.36165 0.37011 0.37810 0.38197 Eigenvalues --- 0.39032 0.39068 0.40135 0.40675 0.40769 Eigenvalues --- 0.40985 0.41181 0.41355 0.41760 0.41863 Eigenvalues --- 0.42032 0.42674 0.43035 0.43160 0.43211 Eigenvalues --- 0.43306 0.43524 0.43864 0.44390 0.44949 Eigenvalues --- 0.45435 0.45658 0.47331 0.50507 0.51562 Eigenvalues --- 0.52620 0.52709 0.53055 0.53129 0.53428 Eigenvalues --- 0.53537 0.53837 0.54070 0.54114 0.54241 Eigenvalues --- 0.54290 0.54385 0.55375 0.63746 0.67684 Eigenvalues --- 0.78875 0.83906 0.88513 0.89651 0.90403 Eigenvalues --- 0.96137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.19597876D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.14D-06 SmlDif= 1.00D-05 RMS Error= 0.3282397695D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.00762 0.07413 -0.07039 -0.02208 0.01072 Iteration 1 RMS(Cart)= 0.00086042 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 4.38D-03 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53552 -0.00001 0.00000 0.00000 0.00000 2.53551 R2 2.58790 0.00003 0.00000 0.00005 0.00006 2.58796 R3 2.84651 -0.00002 0.00001 0.00000 0.00000 2.84651 R4 2.88420 0.00002 0.00001 0.00005 0.00005 2.88425 R5 2.07550 0.00000 0.00001 0.00003 0.00004 2.07555 R6 2.71966 -0.00002 0.00001 -0.00004 -0.00004 2.71962 R7 2.63767 0.00002 -0.00003 -0.00007 -0.00010 2.63757 R8 2.91089 -0.00001 0.00001 0.00001 0.00002 2.91091 R9 2.07304 0.00000 0.00001 0.00002 0.00003 2.07307 R10 2.68675 0.00000 -0.00001 -0.00006 -0.00007 2.68668 R11 2.83474 0.00000 -0.00001 -0.00002 -0.00003 2.83471 R12 2.06999 0.00000 0.00001 0.00000 0.00001 2.07000 R13 2.70136 -0.00001 0.00001 0.00001 0.00002 2.70138 R14 2.04881 0.00000 0.00000 0.00001 0.00001 2.04882 R15 2.71705 -0.00002 0.00000 -0.00002 -0.00002 2.71704 R16 1.83361 0.00000 0.00000 0.00001 0.00002 1.83362 R17 1.83334 0.00000 0.00000 0.00001 0.00002 1.83335 R18 2.54804 0.00001 0.00000 -0.00002 -0.00002 2.54801 R19 2.28465 0.00001 0.00000 0.00001 0.00001 2.28466 R20 2.72265 0.00001 0.00000 0.00004 0.00004 2.72269 R21 2.06679 0.00000 0.00000 -0.00001 0.00000 2.06678 R22 2.06312 0.00000 0.00000 0.00000 0.00000 2.06313 R23 2.06306 0.00000 0.00000 0.00001 0.00001 2.06308 R24 2.88564 -0.00001 -0.00001 -0.00004 -0.00004 2.88560 R25 2.07366 0.00000 0.00001 0.00000 0.00001 2.07367 R26 2.70539 0.00003 0.00000 0.00009 0.00008 2.70547 R27 2.89459 0.00002 -0.00001 0.00004 0.00004 2.89462 R28 2.91730 -0.00001 0.00001 -0.00002 -0.00002 2.91729 R29 2.06378 0.00000 0.00000 0.00002 0.00002 2.06380 R30 2.65869 -0.00001 -0.00001 -0.00003 -0.00003 2.65866 R31 2.71578 -0.00002 0.00000 -0.00003 -0.00003 2.71575 R32 2.90505 -0.00003 0.00000 -0.00007 -0.00007 2.90498 R33 2.07576 0.00000 0.00000 0.00001 0.00001 2.07577 R34 2.67929 0.00002 0.00000 0.00004 0.00003 2.67932 R35 2.97525 -0.00002 0.00000 -0.00006 -0.00006 2.97519 R36 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 R37 2.67872 -0.00001 0.00000 -0.00005 -0.00005 2.67867 R38 2.06269 0.00000 0.00000 0.00001 0.00002 2.06271 R39 2.70708 -0.00005 0.00000 -0.00008 -0.00008 2.70700 R40 1.85193 0.00001 -0.00001 -0.00002 -0.00003 1.85190 R41 1.84143 0.00001 -0.00001 -0.00001 -0.00002 1.84140 R42 2.52112 0.00001 -0.00001 -0.00004 -0.00006 2.52107 R43 2.28780 0.00003 0.00000 0.00003 0.00003 2.28782 R44 1.85776 -0.00001 0.00000 -0.00002 -0.00002 1.85774 R45 2.89850 0.00001 0.00000 0.00006 0.00006 2.89857 R46 2.07411 0.00001 0.00000 0.00002 0.00003 2.07413 R47 2.70045 -0.00002 0.00000 -0.00007 -0.00007 2.70038 R48 2.87646 -0.00002 0.00001 -0.00004 -0.00003 2.87643 R49 2.92068 0.00003 -0.00001 0.00004 0.00003 2.92071 R50 2.07067 -0.00001 0.00000 0.00000 0.00000 2.07067 R51 2.69138 -0.00002 0.00000 -0.00008 -0.00008 2.69130 R52 2.64970 0.00001 0.00000 -0.00001 -0.00001 2.64968 R53 2.90513 -0.00001 0.00000 0.00000 -0.00001 2.90512 R54 2.07729 0.00000 0.00000 0.00001 0.00001 2.07730 R55 2.67854 0.00000 0.00000 0.00001 0.00001 2.67856 R56 2.97828 -0.00003 0.00000 -0.00011 -0.00011 2.97817 R57 2.06565 0.00000 0.00000 0.00002 0.00002 2.06567 R58 2.69824 -0.00001 0.00000 -0.00002 -0.00002 2.69822 R59 2.05640 0.00001 0.00000 0.00004 0.00004 2.05644 R60 2.72203 -0.00003 0.00000 -0.00010 -0.00010 2.72193 R61 1.84199 0.00000 0.00000 0.00000 0.00000 1.84199 R62 1.84792 0.00000 -0.00001 -0.00003 -0.00003 1.84789 R63 2.52360 -0.00002 0.00001 -0.00004 -0.00003 2.52357 R64 2.29571 0.00000 0.00000 0.00001 0.00002 2.29573 R65 2.73019 0.00000 0.00000 0.00000 0.00000 2.73018 R66 2.05825 0.00000 0.00000 0.00001 0.00001 2.05826 R67 2.06379 0.00000 0.00000 0.00000 0.00001 2.06380 R68 2.06377 0.00000 0.00000 0.00000 0.00001 2.06377 R69 2.94369 0.00000 0.00001 0.00001 0.00001 2.94370 R70 2.06782 0.00000 0.00001 0.00001 0.00002 2.06783 R71 2.66475 -0.00001 0.00000 0.00001 0.00001 2.66477 R72 2.90152 -0.00001 0.00000 -0.00004 -0.00004 2.90148 R73 2.93599 0.00003 -0.00001 0.00006 0.00005 2.93605 R74 2.06451 0.00000 0.00000 0.00002 0.00002 2.06453 R75 2.73647 0.00000 0.00000 0.00000 0.00000 2.73647 R76 2.59927 0.00000 0.00000 0.00000 0.00000 2.59927 R77 2.90398 0.00000 -0.00001 -0.00005 -0.00005 2.90392 R78 2.07719 0.00000 0.00000 0.00002 0.00002 2.07721 R79 2.69188 0.00000 -0.00001 0.00000 0.00000 2.69187 R80 2.89324 0.00000 0.00000 -0.00003 -0.00003 2.89321 R81 2.07132 0.00000 0.00000 -0.00001 -0.00001 2.07132 R82 2.67400 0.00003 0.00001 0.00012 0.00012 2.67412 R83 2.07256 0.00000 0.00000 0.00001 0.00001 2.07257 R84 1.84230 0.00000 0.00000 -0.00001 -0.00001 1.84229 R85 1.83594 0.00000 0.00000 0.00002 0.00002 1.83597 R86 1.84851 0.00000 0.00000 0.00000 0.00000 1.84851 R87 2.54705 -0.00002 -0.00001 -0.00010 -0.00010 2.54694 R88 2.28778 0.00002 0.00000 0.00003 0.00004 2.28782 R89 2.72277 0.00001 0.00000 0.00004 0.00005 2.72282 R90 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R91 2.06646 0.00000 0.00000 -0.00001 -0.00001 2.06645 R92 2.06446 0.00000 0.00000 0.00001 0.00001 2.06446 A1 2.17246 -0.00001 -0.00001 -0.00004 -0.00005 2.17242 A2 2.12483 0.00001 0.00000 0.00009 0.00009 2.12492 A3 1.98589 -0.00001 0.00001 -0.00005 -0.00004 1.98585 A4 1.93445 0.00000 0.00000 0.00001 0.00001 1.93446 A5 1.94405 0.00000 0.00001 0.00000 0.00001 1.94406 A6 1.89707 -0.00002 0.00000 -0.00009 -0.00009 1.89697 A7 1.89389 0.00000 -0.00002 -0.00003 -0.00005 1.89384 A8 1.93390 0.00000 0.00002 0.00002 0.00005 1.93395 A9 1.85935 0.00001 -0.00001 0.00009 0.00008 1.85944 A10 1.91396 0.00001 0.00002 0.00009 0.00011 1.91407 A11 1.89092 0.00000 0.00000 -0.00001 -0.00001 1.89091 A12 1.92606 0.00000 0.00000 -0.00007 -0.00007 1.92599 A13 1.89195 0.00000 -0.00001 -0.00001 -0.00002 1.89194 A14 1.88524 -0.00001 0.00000 -0.00007 -0.00008 1.88517 A15 1.95527 0.00001 0.00000 0.00007 0.00007 1.95534 A16 1.93239 -0.00001 0.00002 0.00006 0.00008 1.93247 A17 1.85976 0.00000 -0.00001 -0.00013 -0.00014 1.85962 A18 1.93744 0.00002 0.00001 0.00023 0.00024 1.93769 A19 1.92062 0.00001 0.00000 0.00003 0.00003 1.92065 A20 1.96254 -0.00001 -0.00002 -0.00006 -0.00008 1.96246 A21 1.84635 -0.00001 -0.00001 -0.00014 -0.00015 1.84620 A22 2.12860 0.00001 0.00002 0.00008 0.00010 2.12870 A23 2.06934 0.00000 0.00000 -0.00001 -0.00001 2.06933 A24 2.08519 -0.00001 -0.00001 -0.00008 -0.00009 2.08510 A25 2.02290 0.00000 -0.00001 -0.00009 -0.00010 2.02280 A26 2.03203 0.00006 0.00000 0.00020 0.00020 2.03223 A27 1.86640 0.00000 0.00000 -0.00002 -0.00003 1.86637 A28 1.88267 0.00000 -0.00001 -0.00003 -0.00004 1.88263 A29 2.06515 -0.00001 0.00000 -0.00008 -0.00008 2.06507 A30 2.11906 0.00000 0.00000 0.00005 0.00005 2.11911 A31 2.09897 0.00001 0.00000 0.00003 0.00003 2.09900 A32 2.13012 0.00001 0.00000 0.00001 0.00001 2.13012 A33 1.94670 0.00000 -0.00001 0.00002 0.00001 1.94671 A34 1.83811 0.00000 0.00000 0.00003 0.00003 1.83813 A35 1.93388 -0.00001 -0.00001 -0.00012 -0.00013 1.93375 A36 1.91172 0.00000 0.00001 0.00001 0.00001 1.91173 A37 1.91282 0.00000 0.00001 0.00000 0.00001 1.91283 A38 1.91938 0.00000 0.00001 0.00007 0.00008 1.91946 A39 1.87190 0.00001 -0.00001 0.00008 0.00008 1.87198 A40 1.93725 -0.00001 0.00005 -0.00013 -0.00008 1.93717 A41 1.96958 -0.00003 -0.00002 -0.00009 -0.00011 1.96947 A42 1.92578 0.00000 0.00000 -0.00002 -0.00002 1.92576 A43 1.87722 0.00000 -0.00002 -0.00007 -0.00010 1.87713 A44 1.88145 0.00002 0.00000 0.00023 0.00023 1.88168 A45 1.89484 0.00001 0.00000 0.00007 0.00007 1.89491 A46 1.97200 0.00001 0.00002 -0.00003 -0.00002 1.97198 A47 1.98171 -0.00004 -0.00001 -0.00011 -0.00012 1.98159 A48 1.87115 0.00000 0.00000 0.00005 0.00005 1.87120 A49 1.80080 0.00000 -0.00001 -0.00008 -0.00009 1.80071 A50 1.93158 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0.00000 -0.00001 -0.00006 -0.00007 3.10056 D178 0.02022 0.00000 0.00000 0.00002 0.00002 0.02023 D179 -3.13978 0.00000 0.00001 0.00006 0.00006 -3.13971 D180 -1.05038 0.00000 0.00001 0.00006 0.00007 -1.05031 D181 1.05842 0.00000 0.00001 0.00005 0.00006 1.05848 D182 -2.55711 0.00000 0.00006 0.00002 0.00008 -2.55703 D183 1.60815 0.00000 0.00004 0.00004 0.00007 1.60822 D184 -0.49499 0.00000 0.00005 0.00007 0.00012 -0.49487 D185 1.68975 -0.00001 0.00008 0.00000 0.00008 1.68983 D186 -0.42818 0.00000 0.00005 0.00002 0.00007 -0.42810 D187 -2.53132 -0.00001 0.00007 0.00006 0.00012 -2.53119 D188 -0.51119 0.00000 0.00006 0.00009 0.00015 -0.51105 D189 -2.62912 0.00000 0.00003 0.00010 0.00014 -2.62898 D190 1.55093 0.00000 0.00005 0.00014 0.00019 1.55111 D191 -0.68788 0.00000 -0.00003 0.00000 -0.00003 -0.68791 D192 -2.74548 0.00000 -0.00002 -0.00005 -0.00007 -2.74555 D193 1.48766 0.00000 -0.00001 -0.00009 -0.00010 1.48756 D194 -1.43765 0.00000 0.00014 -0.00044 -0.00030 -1.43795 D195 1.67453 -0.00001 0.00016 -0.00026 -0.00009 1.67444 D196 0.60696 0.00000 0.00013 -0.00038 -0.00024 0.60672 D197 -2.56405 0.00000 0.00016 -0.00019 -0.00003 -2.56408 D198 2.63395 0.00000 0.00012 -0.00037 -0.00026 2.63370 D199 -0.53706 0.00000 0.00014 -0.00019 -0.00004 -0.53710 D200 1.70349 0.00000 0.00005 0.00021 0.00026 1.70375 D201 -0.39908 0.00000 0.00005 0.00031 0.00035 -0.39873 D202 -2.47831 0.00000 0.00004 0.00025 0.00029 -2.47802 D203 -0.37492 0.00000 0.00004 0.00028 0.00032 -0.37460 D204 -2.47749 0.00000 0.00004 0.00038 0.00041 -2.47708 D205 1.72646 0.00000 0.00003 0.00032 0.00035 1.72682 D206 -2.47218 0.00000 0.00006 0.00026 0.00032 -2.47186 D207 1.70843 0.00000 0.00005 0.00036 0.00041 1.70884 D208 -0.37080 0.00000 0.00005 0.00030 0.00035 -0.37045 D209 1.13012 -0.00001 -0.00002 -0.00016 -0.00019 1.12994 D210 -0.97732 -0.00001 -0.00003 -0.00015 -0.00018 -0.97750 D211 -3.01542 0.00001 -0.00004 -0.00007 -0.00011 -3.01553 D212 0.60250 -0.00001 -0.00003 -0.00079 -0.00081 0.60169 D213 2.73898 0.00000 -0.00002 -0.00073 -0.00075 2.73823 D214 -1.50393 -0.00001 -0.00002 -0.00085 -0.00087 -1.50480 D215 -0.68245 0.00001 -0.00002 -0.00028 -0.00030 -0.68275 D216 1.32457 0.00001 -0.00001 -0.00025 -0.00025 1.32432 D217 -2.95656 0.00001 -0.00002 -0.00028 -0.00030 -2.95685 D218 1.41435 0.00000 -0.00001 -0.00034 -0.00035 1.41399 D219 -2.86181 0.00000 0.00000 -0.00031 -0.00031 -2.86213 D220 -0.85976 0.00000 -0.00001 -0.00035 -0.00036 -0.86011 D221 -2.77122 -0.00001 -0.00001 -0.00043 -0.00044 -2.77166 D222 -0.76420 -0.00001 0.00000 -0.00040 -0.00040 -0.76460 D223 1.23786 -0.00001 -0.00001 -0.00043 -0.00044 1.23742 D224 -2.83336 0.00000 -0.00007 -0.00016 -0.00023 -2.83359 D225 -0.71251 0.00000 -0.00007 -0.00012 -0.00019 -0.71270 D226 1.38102 0.00000 -0.00007 -0.00023 -0.00030 1.38072 D227 -0.95640 0.00000 -0.00005 0.00020 0.00015 -0.95625 D228 1.10327 0.00000 -0.00003 0.00013 0.00010 1.10337 D229 -3.08274 0.00000 -0.00004 0.00008 0.00004 -3.08270 D230 -2.96857 0.00000 -0.00006 0.00015 0.00009 -2.96848 D231 -0.90890 0.00000 -0.00005 0.00008 0.00004 -0.90887 D232 1.18827 0.00000 -0.00005 0.00004 -0.00002 1.18825 D233 1.28031 0.00000 -0.00006 0.00017 0.00011 1.28042 D234 -2.94321 0.00000 -0.00005 0.00010 0.00006 -2.94315 D235 -0.84603 0.00000 -0.00005 0.00005 0.00000 -0.84603 D236 1.13125 -0.00001 -0.00003 -0.00015 -0.00018 1.13107 D237 -1.09415 0.00000 -0.00003 -0.00013 -0.00016 -1.09431 D238 -3.13629 0.00000 -0.00003 -0.00014 -0.00017 -3.13645 D239 3.10667 0.00000 0.00000 0.00001 0.00002 3.10669 D240 -0.00603 0.00000 -0.00003 -0.00017 -0.00019 -0.00622 D241 3.12698 0.00000 0.00010 0.00092 0.00102 3.12800 D242 -1.06709 0.00001 0.00010 0.00097 0.00107 -1.06602 D243 1.03787 0.00001 0.00010 0.00096 0.00106 1.03892 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004378 0.001800 NO RMS Displacement 0.000860 0.001200 YES Predicted change in Energy=-2.683908D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:33:43 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.849089 -0.595964 0.255171 2 6 0 5.821437 0.575091 0.686025 3 6 0 6.522689 1.854292 0.237227 4 6 0 7.984361 1.842102 0.723194 5 6 0 8.593330 0.483511 0.539946 6 1 0 6.011500 2.708269 0.698595 7 1 0 8.521141 2.579142 0.116127 8 1 0 9.667285 0.364078 0.628413 9 1 0 5.797304 0.506684 1.781959 10 8 0 6.482269 -0.594482 0.169702 11 8 0 4.528612 0.565677 0.160085 12 8 0 6.531907 1.941317 -1.181810 13 1 0 5.611850 2.066946 -1.463264 14 8 0 8.080159 2.305608 2.072076 15 1 0 8.004182 1.535698 2.657474 16 6 0 8.472253 -1.943128 -0.001307 17 8 0 8.016018 -2.671594 -1.040171 18 8 0 9.358232 -2.371623 0.700901 19 6 0 7.263814 -2.079745 -2.117096 20 1 0 7.523582 -1.026592 -2.256933 21 1 0 7.541932 -2.645777 -3.008274 22 1 0 6.190995 -2.171446 -1.936729 23 6 0 2.332973 0.243304 1.108587 24 6 0 1.139026 -0.415356 -0.896751 25 6 0 1.845324 -1.758425 -0.613004 26 6 0 3.351633 -1.509575 -0.433458 27 6 0 3.633431 -0.432330 0.679588 28 1 0 1.784413 -0.473260 1.732900 29 1 0 1.721919 -2.386576 -1.505635 30 1 0 3.814771 -2.457441 -0.132439 31 1 0 4.086593 -0.903989 1.553454 32 1 0 1.386653 -0.099969 -1.912589 33 8 0 1.548034 0.614411 -0.029765 34 8 0 -0.294315 -0.515472 -0.925135 35 8 0 1.357793 -2.418997 0.542942 36 1 0 0.518455 -2.857929 0.291513 37 8 0 3.844484 -1.093827 -1.695807 38 1 0 4.519778 -0.416579 -1.509191 39 6 0 2.566227 1.503306 1.947814 40 8 0 1.703805 2.503622 1.759675 41 8 0 3.454872 1.549493 2.768719 42 6 0 -2.171065 0.575190 0.062661 43 6 0 -3.853836 -1.068925 -0.404872 44 6 0 -3.183489 -1.805818 0.776830 45 6 0 -1.651893 -1.836489 0.647832 46 6 0 -1.035603 -0.428931 0.297572 47 1 0 -2.683825 0.749650 1.017299 48 1 0 -3.540948 -2.845265 0.764844 49 1 0 -1.264809 -2.170221 1.614095 50 1 0 -0.403429 -0.069618 1.107186 51 1 0 -3.979111 -1.735086 -1.265805 52 8 0 -3.075496 0.018974 -0.893691 53 8 0 -5.102445 -0.637027 0.064673 54 8 0 -3.472470 -1.182215 2.016475 55 1 0 -4.435099 -1.033515 2.053182 56 8 0 -1.266457 -2.807902 -0.325061 57 1 0 -1.035266 -2.294672 -1.124659 58 6 0 -1.654950 1.926683 -0.410633 59 8 0 -2.367330 2.435149 -1.419255 60 8 0 -0.730222 2.501567 0.128103 61 6 0 -1.960713 3.742503 -1.880551 62 1 0 -2.648086 3.985205 -2.689831 63 1 0 -2.038268 4.469333 -1.069124 64 1 0 -0.930664 3.708591 -2.241848 65 6 0 -7.513649 -0.565134 -0.092146 66 6 0 -7.078757 1.675827 0.699807 67 6 0 -6.145374 2.029355 -0.490892 68 6 0 -6.147175 0.916786 -1.550893 69 6 0 -6.174472 -0.459544 -0.880821 70 1 0 -8.255989 -1.024168 -0.752149 71 1 0 -5.123452 2.166707 -0.109998 72 1 0 -7.090753 1.007990 -2.101133 73 1 0 -6.115443 -1.256542 -1.631942 74 1 0 -6.507385 1.253466 1.529690 75 8 0 -8.047390 0.688640 0.270688 76 8 0 -7.759563 2.774755 1.169685 77 1 0 -7.947409 3.338206 0.396601 78 8 0 -6.606952 3.243625 -1.075384 79 1 0 -6.206488 3.294910 -1.959076 80 8 0 -5.129543 1.110151 -2.514997 81 1 0 -4.264336 1.031949 -2.065380 82 6 0 -7.323238 -1.487880 1.120178 83 8 0 -7.439661 -2.776161 0.741630 84 8 0 -7.072720 -1.129427 2.249096 85 1 0 1.052493 2.292737 1.054160 86 6 0 -7.236336 -3.750132 1.783789 87 1 0 -7.380257 -4.720492 1.308937 88 1 0 -6.226107 -3.666951 2.194035 89 1 0 -7.960325 -3.601427 2.588283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387284 0.0216815 0.0204173 Leave Link 202 at Thu Mar 27 08:33:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7735.8884435906 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:33:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 699 699 699 704 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:33:46 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:33:46 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.000060 0.000043 0.000014 Rot= 1.000000 -0.000007 -0.000002 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 08:33:48 2014, MaxMem= 1048576000 cpu: 15.2 (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. 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= -2856.97271091672 DIIS: error= 3.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97271091672 IErMin= 1 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.341 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=3.69D-04 OVMax= 3.40D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.48D-06 CP: 1.00D+00 E= -2856.97271564153 Delta-E= -0.000004724809 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97271564153 IErMin= 2 ErrMin= 5.61D-06 ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-01 0.105D+01 Coeff: -0.465D-01 0.105D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=6.76D-05 DE=-4.72D-06 OVMax= 1.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.85D-07 CP: 1.00D+00 1.07D+00 E= -2856.97271560441 Delta-E= 0.000000037120 Rises=F Damp=F DIIS: error= 7.82D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97271564153 IErMin= 2 ErrMin= 5.61D-06 ErrMax= 7.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 6.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.663D+00 0.384D+00 Coeff: -0.472D-01 0.663D+00 0.384D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=5.36D-05 DE= 3.71D-08 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 1.08D+00 4.78D-01 E= -2856.97271571921 Delta-E= -0.000000114800 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97271571921 IErMin= 4 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 6.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.243D+00 0.202D+00 0.575D+00 Coeff: -0.197D-01 0.243D+00 0.202D+00 0.575D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=9.44D-06 DE=-1.15D-07 OVMax= 1.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.18D-08 CP: 1.00D+00 1.09D+00 4.91D-01 7.06D-01 E= -2856.97271572243 Delta-E= -0.000000003229 Rises=F Damp=F DIIS: error= 6.74D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97271572243 IErMin= 5 ErrMin= 6.74D-07 ErrMax= 6.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-02 0.709D-01 0.812D-01 0.368D+00 0.486D+00 Coeff: -0.652D-02 0.709D-01 0.812D-01 0.368D+00 0.486D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=3.54D-06 DE=-3.23D-09 OVMax= 5.66D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.09D+00 5.05D-01 7.76D-01 6.48D-01 E= -2856.97271572330 Delta-E= -0.000000000866 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97271572330 IErMin= 6 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-03 0.313D-02 0.141D-01 0.106D+00 0.235D+00 0.642D+00 Coeff: -0.631D-03 0.313D-02 0.141D-01 0.106D+00 0.235D+00 0.642D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.48D-06 DE=-8.66D-10 OVMax= 2.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.62D-09 CP: 1.00D+00 1.09D+00 5.08D-01 7.92D-01 6.90D-01 CP: 7.00D-01 E= -2856.97271572339 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 9.49D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97271572339 IErMin= 7 ErrMin= 9.49D-08 ErrMax= 9.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 6.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-03-0.618D-02-0.352D-03 0.262D-01 0.951D-01 0.411D+00 Coeff-Com: 0.474D+00 Coeff: 0.320D-03-0.618D-02-0.352D-03 0.262D-01 0.951D-01 0.411D+00 Coeff: 0.474D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=7.59D-07 DE=-8.55D-11 OVMax= 1.68D-06 SCF Done: E(RB3LYP) = -2856.97271572 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0086 KE= 2.832486790921D+03 PE=-2.216208291394D+04 EE= 8.736734963702D+03 Leave Link 502 at Thu Mar 27 08:36:01 2014, MaxMem= 1048576000 cpu: 1061.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:36:02 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:36:02 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 Thu Mar 27 08:36:56 2014, MaxMem= 1048576000 cpu: 435.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.30356564D+00-8.66550027D-01-2.53483257D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047409 -0.000015930 0.000006233 2 6 0.000067007 -0.000023729 0.000038888 3 6 0.000009385 -0.000000241 0.000028983 4 6 -0.000012812 0.000023238 0.000033092 5 6 -0.000011627 -0.000012230 -0.000003398 6 1 -0.000001482 -0.000005028 -0.000003995 7 1 -0.000006941 0.000001474 0.000008141 8 1 -0.000000356 0.000001335 0.000004142 9 1 -0.000010146 0.000002051 -0.000011800 10 8 -0.000047087 0.000026574 0.000009412 11 8 -0.000021377 -0.000027268 -0.000019014 12 8 0.000003834 0.000008570 -0.000012014 13 1 0.000002240 0.000003811 0.000002065 14 8 0.000036626 -0.000015297 -0.000034206 15 1 -0.000024925 0.000001038 0.000010787 16 6 0.000006413 0.000030342 0.000016608 17 8 -0.000025057 -0.000012780 -0.000012727 18 8 -0.000003222 0.000007991 -0.000005236 19 6 0.000010379 0.000000066 -0.000001253 20 1 -0.000005383 -0.000000963 -0.000001832 21 1 -0.000002608 0.000006451 -0.000000150 22 1 0.000005455 0.000003127 -0.000005211 23 6 -0.000039335 -0.000027976 0.000041765 24 6 -0.000010392 0.000005987 0.000002809 25 6 0.000026971 -0.000013127 0.000004322 26 6 0.000001703 0.000041232 -0.000002012 27 6 0.000001053 0.000013132 -0.000006877 28 1 0.000011131 -0.000000805 -0.000012545 29 1 -0.000012228 0.000004829 0.000003721 30 1 -0.000004949 -0.000010929 -0.000010621 31 1 -0.000002942 0.000001168 -0.000003679 32 1 0.000000214 0.000008804 0.000012554 33 8 0.000039954 0.000025322 -0.000011077 34 8 -0.000019642 -0.000034933 0.000018705 35 8 0.000016332 0.000011913 -0.000001104 36 1 -0.000021784 -0.000020296 0.000004290 37 8 -0.000004350 -0.000026530 -0.000011056 38 1 0.000000304 0.000011183 0.000009453 39 6 -0.000021118 -0.000036001 0.000000653 40 8 -0.000017112 0.000029240 -0.000018872 41 8 0.000016760 -0.000000896 0.000000338 42 6 -0.000026121 0.000033347 0.000000725 43 6 0.000016429 -0.000005275 -0.000016686 44 6 -0.000003970 -0.000001444 0.000023725 45 6 0.000005209 -0.000004722 0.000002741 46 6 0.000023977 0.000023329 -0.000035447 47 1 0.000005800 -0.000010437 -0.000000484 48 1 0.000000877 -0.000000056 -0.000004427 49 1 0.000001419 -0.000003966 -0.000009782 50 1 -0.000006369 0.000002246 -0.000002053 51 1 -0.000002251 0.000004639 -0.000001433 52 8 0.000015717 -0.000004239 -0.000006326 53 8 -0.000016012 0.000001379 0.000010110 54 8 -0.000000134 -0.000007061 -0.000014246 55 1 -0.000003087 -0.000001711 -0.000000250 56 8 -0.000004075 0.000001267 -0.000004170 57 1 0.000005651 0.000008306 -0.000010279 58 6 0.000009151 -0.000006998 -0.000001148 59 8 0.000006099 -0.000002705 0.000011677 60 8 -0.000004066 -0.000002615 0.000006915 61 6 -0.000001318 0.000004450 -0.000003330 62 1 0.000004337 0.000002439 0.000007173 63 1 0.000000381 -0.000000287 0.000001817 64 1 -0.000002133 0.000002714 0.000004938 65 6 -0.000006797 -0.000002235 -0.000011438 66 6 -0.000001186 -0.000009897 0.000004303 67 6 0.000006548 -0.000002723 -0.000003571 68 6 0.000001709 0.000009753 -0.000012772 69 6 0.000007856 0.000006743 -0.000000528 70 1 0.000009584 -0.000000566 -0.000000143 71 1 -0.000003373 0.000003440 0.000004356 72 1 0.000004787 0.000001099 -0.000003143 73 1 -0.000002272 0.000000850 0.000000438 74 1 -0.000000819 0.000002295 -0.000006040 75 8 0.000005676 -0.000007318 0.000000786 76 8 -0.000007349 0.000001645 0.000008363 77 1 0.000002044 -0.000000283 -0.000003299 78 8 0.000011149 0.000000222 0.000001866 79 1 -0.000009549 -0.000000071 0.000004306 80 8 -0.000001168 -0.000000457 0.000009126 81 1 -0.000001731 0.000001180 -0.000005452 82 6 -0.000025055 0.000020987 0.000013484 83 8 -0.000004777 -0.000014435 -0.000008789 84 8 0.000012195 -0.000007474 -0.000007067 85 1 -0.000001869 -0.000011271 0.000010643 86 6 0.000010426 -0.000005642 -0.000004995 87 1 0.000000779 0.000002876 -0.000004842 88 1 -0.000006859 -0.000001958 -0.000004795 89 1 -0.000001757 -0.000003276 -0.000008840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067007 RMS 0.000014102 Leave Link 716 at Thu Mar 27 08:36:56 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 0.000042954 RMS 0.000008055 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 = .80548D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 DE= -2.81D-07 DEPred=-2.68D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.87D-03 DXMaxT set to 4.00D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 1 -1 1 0 -1 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 0 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00135 0.00167 0.00216 0.00286 0.00385 Eigenvalues --- 0.00502 0.00545 0.00578 0.00736 0.00787 Eigenvalues --- 0.00813 0.00894 0.01043 0.01120 0.01137 Eigenvalues --- 0.01206 0.01273 0.01315 0.01382 0.01401 Eigenvalues --- 0.01433 0.01502 0.01546 0.01571 0.01593 Eigenvalues --- 0.01616 0.01674 0.01731 0.01827 0.01863 Eigenvalues --- 0.01944 0.02066 0.02154 0.02218 0.02487 Eigenvalues --- 0.02618 0.02958 0.02984 0.03040 0.03199 Eigenvalues --- 0.03220 0.03467 0.03755 0.03889 0.03957 Eigenvalues --- 0.04110 0.04274 0.04295 0.04429 0.04510 Eigenvalues --- 0.04546 0.04588 0.04664 0.04759 0.04885 Eigenvalues --- 0.04950 0.05023 0.05043 0.05101 0.05134 Eigenvalues --- 0.05220 0.05281 0.05346 0.05413 0.05517 Eigenvalues --- 0.05529 0.05647 0.05701 0.05904 0.05981 Eigenvalues --- 0.06132 0.06308 0.06372 0.06426 0.06447 Eigenvalues --- 0.06531 0.06629 0.06698 0.06839 0.06881 Eigenvalues --- 0.06963 0.07029 0.07199 0.07310 0.07371 Eigenvalues --- 0.07608 0.07663 0.07792 0.07961 0.08089 Eigenvalues --- 0.08311 0.08912 0.09074 0.09415 0.09455 Eigenvalues --- 0.09643 0.09808 0.10125 0.10240 0.10279 Eigenvalues --- 0.10460 0.10672 0.10724 0.10738 0.11431 Eigenvalues --- 0.11560 0.12187 0.12772 0.13381 0.13558 Eigenvalues --- 0.15168 0.15249 0.15739 0.15842 0.15893 Eigenvalues --- 0.15930 0.15980 0.15992 0.15999 0.16003 Eigenvalues --- 0.16011 0.16013 0.16018 0.16025 0.16038 Eigenvalues --- 0.16049 0.16073 0.16217 0.16315 0.16400 Eigenvalues --- 0.16466 0.16923 0.17126 0.17455 0.17624 Eigenvalues --- 0.17741 0.18041 0.18369 0.18758 0.19397 Eigenvalues --- 0.19614 0.19736 0.20014 0.20226 0.20491 Eigenvalues --- 0.20731 0.21328 0.21972 0.22271 0.22800 Eigenvalues --- 0.23284 0.23704 0.24415 0.24572 0.24848 Eigenvalues --- 0.25004 0.25020 0.25068 0.25265 0.25346 Eigenvalues --- 0.25809 0.25961 0.26247 0.26385 0.26847 Eigenvalues --- 0.26969 0.27106 0.27193 0.27517 0.27600 Eigenvalues --- 0.27783 0.27828 0.27987 0.28185 0.28417 Eigenvalues --- 0.28675 0.29015 0.30193 0.30270 0.30403 Eigenvalues --- 0.30525 0.30604 0.30627 0.30655 0.30733 Eigenvalues --- 0.30761 0.30833 0.30870 0.30934 0.30969 Eigenvalues --- 0.31010 0.31104 0.31132 0.31177 0.31211 Eigenvalues --- 0.31297 0.31523 0.31652 0.31711 0.31768 Eigenvalues --- 0.31856 0.31924 0.31934 0.31952 0.31971 Eigenvalues --- 0.32030 0.32195 0.32997 0.33347 0.33445 Eigenvalues --- 0.34818 0.36404 0.37261 0.37756 0.38320 Eigenvalues --- 0.39059 0.39109 0.39779 0.40690 0.40729 Eigenvalues --- 0.40991 0.41174 0.41452 0.41739 0.41877 Eigenvalues --- 0.42082 0.42671 0.43065 0.43165 0.43217 Eigenvalues --- 0.43511 0.43618 0.44341 0.44730 0.44968 Eigenvalues --- 0.45533 0.45997 0.47330 0.50750 0.51581 Eigenvalues --- 0.52626 0.52715 0.53060 0.53132 0.53439 Eigenvalues --- 0.53550 0.53846 0.54095 0.54160 0.54241 Eigenvalues --- 0.54349 0.54512 0.55685 0.64026 0.67684 Eigenvalues --- 0.79022 0.85934 0.88427 0.89722 0.90421 Eigenvalues --- 0.97919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-6.62060824D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.41D-06 SmlDif= 1.00D-05 RMS Error= 0.2465598267D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.10843 0.01583 -0.14453 -0.01615 0.03642 Iteration 1 RMS(Cart)= 0.00118804 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 6.00D-03 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53551 -0.00001 0.00000 -0.00002 -0.00002 2.53549 R2 2.58796 0.00002 0.00001 0.00005 0.00006 2.58802 R3 2.84651 -0.00003 0.00000 -0.00005 -0.00006 2.84645 R4 2.88425 0.00002 0.00001 0.00007 0.00008 2.88433 R5 2.07555 -0.00001 0.00000 0.00000 0.00000 2.07555 R6 2.71962 -0.00004 -0.00001 -0.00008 -0.00010 2.71953 R7 2.63757 0.00004 -0.00002 0.00007 0.00005 2.63763 R8 2.91091 0.00000 0.00001 0.00001 0.00001 2.91092 R9 2.07307 -0.00001 0.00000 0.00000 0.00001 2.07308 R10 2.68668 0.00002 -0.00001 -0.00001 -0.00002 2.68667 R11 2.83471 0.00001 0.00000 -0.00002 -0.00002 2.83469 R12 2.07000 0.00000 0.00000 0.00001 0.00001 2.07000 R13 2.70138 -0.00003 0.00000 -0.00004 -0.00004 2.70134 R14 2.04882 0.00000 0.00000 0.00001 0.00001 2.04883 R15 2.71704 0.00001 -0.00001 0.00003 0.00002 2.71706 R16 1.83362 0.00000 0.00000 0.00000 0.00001 1.83363 R17 1.83335 0.00000 0.00000 0.00001 0.00001 1.83336 R18 2.54801 0.00003 -0.00001 0.00006 0.00005 2.54807 R19 2.28466 -0.00001 0.00000 0.00001 0.00001 2.28467 R20 2.72269 0.00000 0.00001 0.00004 0.00005 2.72274 R21 2.06678 0.00000 0.00000 -0.00001 -0.00001 2.06677 R22 2.06313 0.00000 0.00000 0.00001 0.00000 2.06313 R23 2.06308 -0.00001 0.00000 0.00000 0.00000 2.06307 R24 2.88560 0.00001 0.00000 0.00000 0.00000 2.88560 R25 2.07367 -0.00001 0.00000 -0.00003 -0.00002 2.07364 R26 2.70547 -0.00001 0.00002 0.00003 0.00005 2.70552 R27 2.89462 -0.00002 0.00000 -0.00006 -0.00006 2.89456 R28 2.91729 0.00001 0.00001 0.00002 0.00003 2.91731 R29 2.06380 -0.00001 0.00000 -0.00001 -0.00001 2.06379 R30 2.65866 -0.00001 -0.00002 -0.00002 -0.00004 2.65862 R31 2.71575 0.00000 0.00001 0.00001 0.00002 2.71577 R32 2.90498 -0.00001 -0.00002 0.00000 -0.00002 2.90496 R33 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 R34 2.67932 0.00001 0.00000 0.00004 0.00004 2.67936 R35 2.97519 0.00000 -0.00002 0.00005 0.00003 2.97522 R36 2.07316 0.00000 0.00000 0.00002 0.00002 2.07318 R37 2.67867 -0.00001 -0.00001 -0.00004 -0.00006 2.67861 R38 2.06271 -0.00001 0.00000 0.00000 0.00000 2.06271 R39 2.70700 -0.00004 -0.00002 -0.00009 -0.00011 2.70690 R40 1.85190 0.00003 -0.00001 0.00002 0.00001 1.85191 R41 1.84140 0.00001 0.00000 0.00001 0.00001 1.84141 R42 2.52107 0.00003 -0.00002 0.00004 0.00002 2.52109 R43 2.28782 0.00001 0.00000 0.00003 0.00003 2.28786 R44 1.85774 0.00000 -0.00001 0.00000 -0.00001 1.85773 R45 2.89857 0.00000 0.00002 0.00002 0.00004 2.89861 R46 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R47 2.70038 0.00000 -0.00002 -0.00003 -0.00005 2.70033 R48 2.87643 -0.00001 -0.00001 -0.00004 -0.00005 2.87638 R49 2.92071 0.00001 0.00000 0.00004 0.00004 2.92075 R50 2.07067 0.00000 0.00000 0.00000 0.00000 2.07067 R51 2.69130 0.00001 -0.00001 0.00001 0.00000 2.69130 R52 2.64968 0.00002 0.00000 0.00004 0.00004 2.64973 R53 2.90512 0.00000 0.00000 0.00001 0.00002 2.90514 R54 2.07730 0.00000 0.00000 0.00001 0.00001 2.07731 R55 2.67856 -0.00001 0.00000 -0.00001 -0.00001 2.67854 R56 2.97817 0.00000 -0.00003 -0.00003 -0.00006 2.97811 R57 2.06567 -0.00001 0.00001 0.00000 0.00000 2.06567 R58 2.69822 0.00000 -0.00001 0.00000 0.00000 2.69822 R59 2.05644 0.00000 0.00001 0.00000 0.00001 2.05645 R60 2.72193 0.00000 -0.00002 -0.00006 -0.00008 2.72185 R61 1.84199 0.00000 0.00000 0.00001 0.00001 1.84200 R62 1.84789 0.00001 -0.00001 -0.00001 -0.00002 1.84787 R63 2.52357 -0.00001 0.00000 -0.00001 -0.00001 2.52356 R64 2.29573 0.00000 0.00001 0.00001 0.00002 2.29574 R65 2.73018 0.00000 0.00000 -0.00001 -0.00001 2.73018 R66 2.05826 -0.00001 0.00000 0.00000 0.00000 2.05826 R67 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R68 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R69 2.94370 0.00001 0.00000 0.00006 0.00006 2.94376 R70 2.06783 -0.00001 0.00000 0.00000 0.00000 2.06784 R71 2.66477 -0.00001 0.00001 0.00000 0.00001 2.66477 R72 2.90148 0.00000 -0.00001 -0.00002 -0.00003 2.90145 R73 2.93605 0.00000 0.00000 0.00003 0.00003 2.93608 R74 2.06453 -0.00001 0.00000 0.00000 0.00000 2.06453 R75 2.73647 0.00000 0.00000 0.00000 0.00000 2.73647 R76 2.59927 0.00001 0.00000 0.00002 0.00003 2.59930 R77 2.90392 0.00000 -0.00001 -0.00002 -0.00003 2.90389 R78 2.07721 0.00000 0.00000 0.00001 0.00001 2.07723 R79 2.69187 0.00000 0.00000 -0.00002 -0.00002 2.69185 R80 2.89321 0.00000 -0.00001 0.00002 0.00001 2.89322 R81 2.07132 0.00000 0.00000 0.00000 0.00000 2.07131 R82 2.67412 -0.00001 0.00002 0.00005 0.00007 2.67419 R83 2.07257 0.00000 0.00000 0.00001 0.00001 2.07258 R84 1.84229 0.00000 0.00000 0.00000 0.00000 1.84228 R85 1.83597 -0.00001 0.00000 0.00000 0.00001 1.83598 R86 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0.00003 3.10059 D178 0.02023 0.00000 -0.00002 0.00008 0.00006 0.02029 D179 -3.13971 0.00000 0.00001 0.00000 0.00000 -3.13971 D180 -1.05031 0.00000 0.00001 0.00000 0.00001 -1.05031 D181 1.05848 0.00000 0.00001 -0.00001 0.00000 1.05848 D182 -2.55703 0.00000 -0.00001 0.00025 0.00024 -2.55678 D183 1.60822 0.00000 0.00001 0.00015 0.00017 1.60839 D184 -0.49487 0.00000 0.00002 0.00023 0.00025 -0.49461 D185 1.68983 0.00000 -0.00001 0.00028 0.00027 1.69011 D186 -0.42810 0.00000 0.00001 0.00018 0.00020 -0.42791 D187 -2.53119 0.00000 0.00002 0.00026 0.00029 -2.53091 D188 -0.51105 0.00000 0.00000 0.00030 0.00029 -0.51075 D189 -2.62898 0.00000 0.00002 0.00020 0.00022 -2.62876 D190 1.55111 0.00000 0.00003 0.00028 0.00031 1.55142 D191 -0.68791 0.00000 -0.00001 -0.00011 -0.00012 -0.68803 D192 -2.74555 0.00000 -0.00001 -0.00008 -0.00010 -2.74564 D193 1.48756 0.00000 -0.00002 -0.00007 -0.00009 1.48747 D194 -1.43795 0.00000 0.00000 -0.00033 -0.00033 -1.43828 D195 1.67444 -0.00001 0.00003 -0.00047 -0.00044 1.67399 D196 0.60672 0.00000 0.00001 -0.00030 -0.00030 0.60642 D197 -2.56408 -0.00001 0.00004 -0.00044 -0.00041 -2.56449 D198 2.63370 0.00000 0.00001 -0.00034 -0.00033 2.63337 D199 -0.53710 -0.00001 0.00004 -0.00048 -0.00044 -0.53754 D200 1.70375 0.00000 0.00009 0.00030 0.00039 1.70414 D201 -0.39873 0.00000 0.00011 0.00027 0.00038 -0.39835 D202 -2.47802 0.00000 0.00010 0.00028 0.00039 -2.47763 D203 -0.37460 0.00000 0.00009 0.00027 0.00037 -0.37424 D204 -2.47708 0.00000 0.00011 0.00025 0.00036 -2.47672 D205 1.72682 0.00000 0.00011 0.00026 0.00036 1.72718 D206 -2.47186 0.00000 0.00010 0.00033 0.00043 -2.47143 D207 1.70884 0.00000 0.00012 0.00030 0.00042 1.70927 D208 -0.37045 0.00000 0.00012 0.00031 0.00043 -0.37002 D209 1.12994 0.00000 -0.00004 -0.00014 -0.00018 1.12976 D210 -0.97750 0.00000 -0.00005 -0.00014 -0.00019 -0.97769 D211 -3.01553 0.00000 -0.00005 -0.00014 -0.00019 -3.01572 D212 0.60169 0.00000 -0.00012 -0.00038 -0.00051 0.60118 D213 2.73823 0.00000 -0.00011 -0.00037 -0.00049 2.73774 D214 -1.50480 0.00000 -0.00012 -0.00038 -0.00050 -1.50530 D215 -0.68275 0.00000 -0.00009 -0.00020 -0.00029 -0.68304 D216 1.32432 0.00000 -0.00007 -0.00012 -0.00019 1.32413 D217 -2.95685 0.00000 -0.00008 -0.00017 -0.00025 -2.95710 D218 1.41399 0.00000 -0.00011 -0.00018 -0.00029 1.41370 D219 -2.86213 0.00000 -0.00009 -0.00010 -0.00019 -2.86232 D220 -0.86011 0.00000 -0.00010 -0.00015 -0.00025 -0.86036 D221 -2.77166 0.00000 -0.00012 -0.00020 -0.00032 -2.77198 D222 -0.76460 0.00000 -0.00009 -0.00013 -0.00022 -0.76482 D223 1.23742 0.00000 -0.00011 -0.00017 -0.00028 1.23714 D224 -2.83359 0.00000 -0.00001 0.00015 0.00014 -2.83345 D225 -0.71270 0.00000 0.00000 0.00015 0.00015 -0.71255 D226 1.38072 0.00001 -0.00001 0.00014 0.00013 1.38085 D227 -0.95625 0.00000 0.00006 -0.00014 -0.00008 -0.95632 D228 1.10337 0.00000 0.00004 -0.00004 0.00000 1.10337 D229 -3.08270 0.00000 0.00004 -0.00013 -0.00009 -3.08278 D230 -2.96848 0.00000 0.00004 -0.00023 -0.00019 -2.96867 D231 -0.90887 0.00000 0.00002 -0.00013 -0.00012 -0.90898 D232 1.18825 0.00000 0.00001 -0.00022 -0.00020 1.18805 D233 1.28042 0.00000 0.00005 -0.00018 -0.00013 1.28029 D234 -2.94315 0.00000 0.00003 -0.00008 -0.00005 -2.94321 D235 -0.84603 0.00000 0.00003 -0.00017 -0.00014 -0.84617 D236 1.13107 0.00000 0.00000 -0.00005 -0.00005 1.13102 D237 -1.09431 0.00000 0.00001 -0.00004 -0.00003 -1.09434 D238 -3.13645 0.00000 0.00001 -0.00003 -0.00003 -3.13648 D239 3.10669 0.00000 0.00000 -0.00010 -0.00011 3.10658 D240 -0.00622 0.00000 -0.00003 0.00003 0.00000 -0.00622 D241 3.12800 0.00000 0.00017 0.00068 0.00085 3.12885 D242 -1.06602 0.00000 0.00018 0.00072 0.00090 -1.06512 D243 1.03892 0.00000 0.00017 0.00072 0.00089 1.03982 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006003 0.001800 NO RMS Displacement 0.001188 0.001200 YES Predicted change in Energy=-1.515497D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:36:57 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 7.849416 -0.595096 0.254134 2 6 0 5.821360 0.574688 0.686486 3 6 0 6.521903 1.854685 0.238699 4 6 0 7.983859 1.842730 0.723834 5 6 0 8.593243 0.484476 0.539561 6 1 0 6.010538 2.707957 0.701187 7 1 0 8.519967 2.580253 0.116752 8 1 0 9.667265 0.365429 0.627788 9 1 0 5.797374 0.505316 1.782362 10 8 0 6.482544 -0.594103 0.168984 11 8 0 4.528463 0.565117 0.160650 12 8 0 6.530442 1.943216 -1.180241 13 1 0 5.610109 2.067934 -1.461208 14 8 0 8.080616 2.305739 2.072797 15 1 0 8.003418 1.535824 2.658041 16 6 0 8.472998 -1.941801 -0.003557 17 8 0 8.016052 -2.670117 -1.042252 18 8 0 9.359739 -2.370251 0.697724 19 6 0 7.263269 -2.078170 -2.118754 20 1 0 7.522318 -1.024785 -2.258130 21 1 0 7.541534 -2.643575 -3.010286 22 1 0 6.190557 -2.170636 -1.938156 23 6 0 2.332838 0.242375 1.109016 24 6 0 1.139026 -0.415878 -0.896438 25 6 0 1.845354 -1.758991 -0.612902 26 6 0 3.351650 -1.510105 -0.433384 27 6 0 3.633356 -0.433088 0.679930 28 1 0 1.784153 -0.474330 1.733035 29 1 0 1.721861 -2.387040 -1.505594 30 1 0 3.814795 -2.458049 -0.132588 31 1 0 4.086576 -0.904926 1.553669 32 1 0 1.386536 -0.100341 -1.912254 33 8 0 1.548213 0.613811 -0.029477 34 8 0 -0.294323 -0.516051 -0.924802 35 8 0 1.357905 -2.419763 0.542990 36 1 0 0.518569 -2.858775 0.291667 37 8 0 3.844523 -1.094159 -1.695627 38 1 0 4.519512 -0.416641 -1.508872 39 6 0 2.565984 1.502186 1.948499 40 8 0 1.703600 2.502571 1.760478 41 8 0 3.454738 1.548305 2.769315 42 6 0 -2.171086 0.574700 0.062850 43 6 0 -3.853846 -1.069293 -0.404943 44 6 0 -3.183640 -1.806382 0.776742 45 6 0 -1.652025 -1.837068 0.647860 46 6 0 -1.035688 -0.429519 0.297794 47 1 0 -2.683885 0.749126 1.017473 48 1 0 -3.541102 -2.845830 0.764550 49 1 0 -1.264999 -2.170977 1.614089 50 1 0 -0.403649 -0.070239 1.107536 51 1 0 -3.979171 -1.735366 -1.265939 52 8 0 -3.075416 0.018601 -0.893626 53 8 0 -5.102445 -0.637298 0.064605 54 8 0 -3.472752 -1.182980 2.016449 55 1 0 -4.435352 -1.034012 2.052974 56 8 0 -1.266525 -2.808371 -0.325114 57 1 0 -1.035342 -2.295096 -1.124676 58 6 0 -1.654627 1.926098 -0.410260 59 8 0 -2.366280 2.434589 -1.419372 60 8 0 -0.730206 2.500935 0.129076 61 6 0 -1.959194 3.741858 -1.880487 62 1 0 -2.646009 3.984608 -2.690227 63 1 0 -2.037177 4.468751 -1.069153 64 1 0 -0.928914 3.707791 -2.241110 65 6 0 -7.513663 -0.564733 -0.092174 66 6 0 -7.078522 1.676575 0.698850 67 6 0 -6.144702 2.029286 -0.491769 68 6 0 -6.146765 0.916370 -1.551382 69 6 0 -6.174415 -0.459745 -0.880874 70 1 0 -8.256060 -1.023941 -0.751993 71 1 0 -5.122800 2.166316 -0.110686 72 1 0 -7.090248 1.007628 -2.101775 73 1 0 -6.115662 -1.256966 -1.631789 74 1 0 -6.507465 1.254601 1.529149 75 8 0 -8.047206 0.689314 0.270024 76 8 0 -7.759366 2.775863 1.167874 77 1 0 -7.946482 3.339094 0.394455 78 8 0 -6.605566 3.243554 -1.076803 79 1 0 -6.204955 3.294259 -1.960466 80 8 0 -5.128994 1.109178 -2.515506 81 1 0 -4.263832 1.030945 -2.065817 82 6 0 -7.323510 -1.486870 1.120634 83 8 0 -7.440536 -2.775306 0.742890 84 8 0 -7.072583 -1.127858 2.249304 85 1 0 1.052196 2.291817 1.055016 86 6 0 -7.237367 -3.748755 1.785586 87 1 0 -7.380925 -4.719353 1.311113 88 1 0 -6.227322 -3.665139 2.196174 89 1 0 -7.961714 -3.599818 2.589719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387330 0.0216814 0.0204181 Leave Link 202 at Thu Mar 27 08:36:57 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 7735.9160829232 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:36:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 699 699 699 704 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:36:59 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:37:00 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.000105 0.000015 -0.000111 Rot= 1.000000 -0.000018 -0.000004 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 08:37:01 2014, MaxMem= 1048576000 cpu: 14.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97271009962 DIIS: error= 3.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97271009962 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.341 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=2.91D-04 OVMax= 3.56D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 E= -2856.97271581848 Delta-E= -0.000005718863 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97271581848 IErMin= 2 ErrMin= 4.41D-06 ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-01 0.106D+01 Coeff: -0.569D-01 0.106D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=6.03D-05 DE=-5.72D-06 OVMax= 1.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.03D-07 CP: 1.00D+00 1.08D+00 E= -2856.97271580478 Delta-E= 0.000000013701 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97271581848 IErMin= 2 ErrMin= 4.41D-06 ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 6.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.654D+00 0.394D+00 Coeff: -0.488D-01 0.654D+00 0.394D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=4.81D-05 DE= 1.37D-08 OVMax= 1.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.09D+00 4.69D-01 E= -2856.97271590252 Delta-E= -0.000000097740 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97271590252 IErMin= 4 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 6.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.222D+00 0.198D+00 0.598D+00 Coeff: -0.182D-01 0.222D+00 0.198D+00 0.598D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.14D-05 DE=-9.77D-08 OVMax= 2.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.25D-08 CP: 1.00D+00 1.09D+00 5.01D-01 7.32D-01 E= -2856.97271590525 Delta-E= -0.000000002728 Rises=F Damp=F DIIS: error= 8.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97271590525 IErMin= 5 ErrMin= 8.36D-07 ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 4.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02 0.574D-01 0.787D-01 0.406D+00 0.463D+00 Coeff: -0.522D-02 0.574D-01 0.787D-01 0.406D+00 0.463D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=4.84D-06 DE=-2.73D-09 OVMax= 6.46D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.09D+00 5.06D-01 8.16D-01 5.97D-01 E= -2856.97271590631 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97271590631 IErMin= 6 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-11 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-03-0.120D-02 0.123D-01 0.109D+00 0.200D+00 0.680D+00 Coeff: -0.210D-03-0.120D-02 0.123D-01 0.109D+00 0.200D+00 0.680D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.19D-06 DE=-1.06D-09 OVMax= 1.95D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.66D-09 CP: 1.00D+00 1.09D+00 5.10D-01 8.31D-01 6.24D-01 CP: 7.22D-01 E= -2856.97271590603 Delta-E= 0.000000000278 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97271590631 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 4.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-03-0.712D-02-0.296D-03 0.283D-01 0.829D-01 0.445D+00 Coeff-Com: 0.450D+00 Coeff: 0.410D-03-0.712D-02-0.296D-03 0.283D-01 0.829D-01 0.445D+00 Coeff: 0.450D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.26D-09 MaxDP=6.18D-07 DE= 2.78D-10 OVMax= 1.50D-06 SCF Done: E(RB3LYP) = -2856.97271591 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0086 KE= 2.832486552753D+03 PE=-2.216213599187D+04 EE= 8.736760640291D+03 Leave Link 502 at Thu Mar 27 08:39:13 2014, MaxMem= 1048576000 cpu: 1047.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:39:14 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:39:14 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 Thu Mar 27 08:40:08 2014, MaxMem= 1048576000 cpu: 435.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.30594447D+00-8.67960243D-01-2.53292769D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028093 -0.000014795 -0.000007684 2 6 0.000055084 -0.000020216 0.000010247 3 6 0.000004584 -0.000001187 0.000027528 4 6 -0.000016560 0.000029998 0.000042037 5 6 0.000006802 -0.000013286 -0.000004273 6 1 -0.000002161 -0.000006000 -0.000003346 7 1 -0.000006844 -0.000002153 0.000011944 8 1 -0.000003497 -0.000000938 0.000000163 9 1 -0.000009489 -0.000000487 -0.000009007 10 8 -0.000030174 0.000023739 0.000013916 11 8 -0.000037402 -0.000012748 -0.000007330 12 8 0.000001320 -0.000001313 -0.000015141 13 1 0.000000694 0.000004608 0.000004838 14 8 0.000027078 -0.000015564 -0.000031907 15 1 -0.000018941 0.000000720 0.000008775 16 6 -0.000004265 0.000003919 0.000023980 17 8 -0.000012350 0.000003469 -0.000017913 18 8 -0.000002036 0.000012370 -0.000013111 19 6 0.000012026 -0.000003954 0.000018681 20 1 0.000001563 0.000001100 -0.000000457 21 1 -0.000002257 0.000005784 0.000000456 22 1 0.000005419 0.000003177 -0.000005874 23 6 -0.000035863 -0.000011357 0.000023531 24 6 -0.000009888 0.000001360 -0.000017858 25 6 0.000000750 -0.000020665 -0.000002876 26 6 -0.000001895 0.000013096 0.000018524 27 6 0.000027893 0.000005298 -0.000009461 28 1 0.000009554 -0.000005374 -0.000014058 29 1 -0.000006620 0.000008654 0.000003473 30 1 -0.000004599 -0.000002606 -0.000003716 31 1 -0.000003886 0.000002113 -0.000001230 32 1 0.000005992 -0.000000702 0.000008323 33 8 0.000013288 0.000011213 0.000011932 34 8 -0.000002804 -0.000012979 0.000005306 35 8 0.000015048 0.000012669 0.000004473 36 1 -0.000013082 -0.000003232 -0.000011812 37 8 -0.000006824 -0.000005742 -0.000016997 38 1 0.000004030 0.000009716 0.000006734 39 6 0.000014522 -0.000006778 0.000000721 40 8 -0.000008868 0.000017566 -0.000000123 41 8 -0.000010165 -0.000002619 -0.000004528 42 6 -0.000004552 0.000016937 0.000006670 43 6 -0.000000827 -0.000006284 -0.000008489 44 6 -0.000002425 -0.000001910 0.000016707 45 6 0.000004184 -0.000021230 0.000005919 46 6 0.000017554 0.000027014 -0.000010047 47 1 0.000001217 -0.000007733 -0.000004860 48 1 -0.000000402 0.000003404 -0.000005833 49 1 -0.000002282 0.000002073 -0.000007322 50 1 0.000000153 -0.000001479 -0.000005630 51 1 -0.000000080 0.000007812 -0.000000294 52 8 0.000012805 -0.000008364 -0.000009387 53 8 0.000000676 -0.000003567 0.000016513 54 8 0.000001923 -0.000002612 -0.000014721 55 1 -0.000000203 -0.000000479 -0.000000815 56 8 -0.000011439 -0.000011553 0.000001540 57 1 0.000009328 0.000011758 -0.000009017 58 6 -0.000001618 0.000019562 0.000003860 59 8 0.000005487 -0.000015383 0.000013924 60 8 -0.000002039 -0.000008701 -0.000000776 61 6 0.000000369 0.000008472 -0.000002550 62 1 0.000004861 0.000001950 0.000007512 63 1 0.000000024 -0.000001514 0.000000864 64 1 -0.000002797 0.000002667 0.000004902 65 6 -0.000003925 0.000007941 -0.000014671 66 6 -0.000007175 -0.000007981 0.000009082 67 6 0.000008567 -0.000000363 0.000002789 68 6 0.000023138 0.000008837 -0.000027436 69 6 -0.000014268 0.000002825 -0.000012078 70 1 0.000010956 -0.000000439 0.000001082 71 1 -0.000008267 0.000001208 0.000002096 72 1 0.000001760 0.000000947 0.000003919 73 1 -0.000000586 0.000001422 0.000001688 74 1 -0.000002566 -0.000000497 -0.000006967 75 8 0.000003381 -0.000007298 -0.000005917 76 8 0.000008308 -0.000000378 0.000006695 77 1 -0.000003658 0.000001137 -0.000004966 78 8 0.000008770 0.000005044 -0.000002122 79 1 -0.000010234 -0.000000723 0.000005527 80 8 -0.000018931 -0.000002259 0.000012595 81 1 0.000000185 0.000003484 0.000001407 82 6 -0.000004474 0.000028327 0.000037984 83 8 -0.000005798 -0.000026410 -0.000012694 84 8 0.000002795 -0.000012502 -0.000025099 85 1 -0.000001803 -0.000013315 0.000006902 86 6 0.000004407 0.000001818 -0.000011418 87 1 0.000001017 0.000001362 -0.000002383 88 1 -0.000005146 -0.000004023 -0.000004298 89 1 0.000000364 -0.000004876 -0.000007266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055084 RMS 0.000011914 Leave Link 716 at Thu Mar 27 08:40:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049261 RMS 0.000006344 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 = .63436D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -1.83D-07 DEPred=-1.52D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.60D-03 DXMaxT set to 4.00D-01 ITU= 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 0 -1 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 -1 ITU= 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00128 0.00177 0.00212 0.00280 0.00352 Eigenvalues --- 0.00499 0.00543 0.00569 0.00731 0.00790 Eigenvalues --- 0.00809 0.00825 0.01021 0.01120 0.01136 Eigenvalues --- 0.01214 0.01274 0.01316 0.01384 0.01408 Eigenvalues --- 0.01437 0.01485 0.01541 0.01576 0.01592 Eigenvalues --- 0.01620 0.01682 0.01736 0.01838 0.01855 Eigenvalues --- 0.01952 0.02067 0.02154 0.02218 0.02499 Eigenvalues --- 0.02640 0.02964 0.02984 0.03053 0.03185 Eigenvalues --- 0.03217 0.03482 0.03757 0.03838 0.03989 Eigenvalues --- 0.04097 0.04278 0.04301 0.04412 0.04474 Eigenvalues --- 0.04555 0.04609 0.04662 0.04757 0.04890 Eigenvalues --- 0.04976 0.05036 0.05051 0.05123 0.05141 Eigenvalues --- 0.05230 0.05264 0.05334 0.05403 0.05528 Eigenvalues --- 0.05573 0.05682 0.05717 0.05923 0.05986 Eigenvalues --- 0.06156 0.06306 0.06367 0.06443 0.06509 Eigenvalues --- 0.06543 0.06636 0.06707 0.06847 0.06896 Eigenvalues --- 0.06960 0.07121 0.07201 0.07320 0.07374 Eigenvalues --- 0.07657 0.07716 0.07813 0.07992 0.08081 Eigenvalues --- 0.08230 0.09015 0.09096 0.09417 0.09472 Eigenvalues --- 0.09652 0.09819 0.10139 0.10240 0.10278 Eigenvalues --- 0.10470 0.10669 0.10724 0.10739 0.11417 Eigenvalues --- 0.11566 0.12204 0.12820 0.13429 0.13579 Eigenvalues --- 0.15136 0.15236 0.15789 0.15843 0.15874 Eigenvalues --- 0.15960 0.15985 0.15996 0.16000 0.16002 Eigenvalues --- 0.16010 0.16014 0.16022 0.16035 0.16050 Eigenvalues --- 0.16073 0.16170 0.16257 0.16286 0.16370 Eigenvalues --- 0.16516 0.17041 0.17167 0.17508 0.17642 Eigenvalues --- 0.17843 0.18083 0.18400 0.18892 0.19390 Eigenvalues --- 0.19642 0.19764 0.20001 0.20245 0.20461 Eigenvalues --- 0.20750 0.21263 0.21968 0.22304 0.22794 Eigenvalues --- 0.23283 0.23698 0.24434 0.24754 0.24861 Eigenvalues --- 0.25003 0.25021 0.25068 0.25261 0.25459 Eigenvalues --- 0.25848 0.25989 0.26320 0.26619 0.26922 Eigenvalues --- 0.27028 0.27132 0.27257 0.27574 0.27602 Eigenvalues --- 0.27799 0.27861 0.28022 0.28222 0.28438 Eigenvalues --- 0.28922 0.29085 0.30197 0.30281 0.30421 Eigenvalues --- 0.30533 0.30612 0.30634 0.30680 0.30735 Eigenvalues --- 0.30773 0.30825 0.30874 0.30933 0.30985 Eigenvalues --- 0.31016 0.31105 0.31157 0.31180 0.31237 Eigenvalues --- 0.31298 0.31523 0.31653 0.31712 0.31771 Eigenvalues --- 0.31865 0.31924 0.31933 0.31956 0.32004 Eigenvalues --- 0.32170 0.32291 0.32969 0.33405 0.33501 Eigenvalues --- 0.34604 0.36565 0.37167 0.37748 0.38361 Eigenvalues --- 0.39020 0.39113 0.39828 0.40695 0.40733 Eigenvalues --- 0.41044 0.41254 0.41448 0.41751 0.41961 Eigenvalues --- 0.42100 0.42688 0.43087 0.43159 0.43219 Eigenvalues --- 0.43390 0.43514 0.44286 0.44937 0.45107 Eigenvalues --- 0.45439 0.46816 0.47356 0.50911 0.51998 Eigenvalues --- 0.52521 0.52736 0.53069 0.53136 0.53485 Eigenvalues --- 0.53548 0.53840 0.54091 0.54139 0.54241 Eigenvalues --- 0.54330 0.54398 0.55737 0.64602 0.68181 Eigenvalues --- 0.78926 0.85864 0.88883 0.89830 0.90387 Eigenvalues --- 0.97732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-3.65144903D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.27D-07 SmlDif= 1.00D-05 RMS Error= 0.1801232650D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.32630 -0.19361 -0.21976 0.02472 0.06235 Iteration 1 RMS(Cart)= 0.00086407 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.82D-03 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53549 -0.00001 -0.00001 -0.00001 -0.00001 2.53548 R2 2.58802 0.00002 0.00003 0.00004 0.00007 2.58809 R3 2.84645 -0.00002 -0.00002 -0.00003 -0.00006 2.84640 R4 2.88433 0.00000 0.00003 0.00000 0.00003 2.88436 R5 2.07555 -0.00001 -0.00001 -0.00001 -0.00002 2.07553 R6 2.71953 -0.00002 -0.00005 -0.00008 -0.00013 2.71940 R7 2.63763 0.00004 0.00004 0.00005 0.00008 2.63771 R8 2.91092 0.00000 0.00000 0.00000 0.00000 2.91092 R9 2.07308 -0.00001 0.00000 -0.00001 -0.00001 2.07307 R10 2.68667 0.00002 0.00000 0.00002 0.00002 2.68669 R11 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2.73774 0.00000 -0.00021 -0.00009 -0.00030 2.73743 D214 -1.50530 0.00000 -0.00024 -0.00004 -0.00028 -1.50558 D215 -0.68304 0.00000 -0.00006 0.00001 -0.00006 -0.68309 D216 1.32413 0.00000 -0.00005 -0.00002 -0.00007 1.32406 D217 -2.95710 0.00000 -0.00006 0.00001 -0.00006 -2.95716 D218 1.41370 0.00000 -0.00007 0.00001 -0.00006 1.41364 D219 -2.86232 0.00000 -0.00005 -0.00002 -0.00007 -2.86239 D220 -0.86036 0.00000 -0.00007 0.00001 -0.00006 -0.86042 D221 -2.77198 0.00000 -0.00010 0.00005 -0.00004 -2.77202 D222 -0.76482 0.00000 -0.00008 0.00003 -0.00005 -0.76487 D223 1.23714 0.00000 -0.00009 0.00005 -0.00004 1.23709 D224 -2.83345 0.00000 0.00006 0.00027 0.00033 -2.83311 D225 -0.71255 0.00000 0.00007 0.00025 0.00033 -0.71223 D226 1.38085 0.00001 0.00005 0.00029 0.00035 1.38120 D227 -0.95632 0.00000 0.00000 -0.00001 -0.00001 -0.95633 D228 1.10337 0.00000 0.00002 0.00002 0.00004 1.10341 D229 -3.08278 0.00000 -0.00002 -0.00001 -0.00003 -3.08281 D230 -2.96867 0.00000 -0.00003 0.00002 -0.00001 -2.96868 D231 -0.90898 0.00000 -0.00001 0.00004 0.00004 -0.90894 D232 1.18805 0.00000 -0.00005 0.00002 -0.00003 1.18802 D233 1.28029 0.00000 -0.00001 -0.00001 -0.00002 1.28027 D234 -2.94321 0.00000 0.00001 0.00002 0.00003 -2.94318 D235 -0.84617 0.00000 -0.00003 -0.00001 -0.00004 -0.84621 D236 1.13102 0.00000 -0.00004 -0.00003 -0.00007 1.13095 D237 -1.09434 0.00000 -0.00004 -0.00002 -0.00006 -1.09439 D238 -3.13648 0.00000 -0.00003 -0.00002 -0.00006 -3.13653 D239 3.10658 0.00000 -0.00003 -0.00005 -0.00008 3.10650 D240 -0.00622 0.00000 0.00001 -0.00002 -0.00001 -0.00623 D241 3.12885 0.00000 0.00026 0.00039 0.00065 3.12949 D242 -1.06512 0.00000 0.00028 0.00041 0.00069 -1.06443 D243 1.03982 0.00000 0.00028 0.00040 0.00068 1.04050 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004819 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-8.086030D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:40:09 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 7.849849 -0.594183 0.254193 2 6 0 5.821074 0.574376 0.686320 3 6 0 6.521012 1.854908 0.239065 4 6 0 7.982891 1.843653 0.724447 5 6 0 8.593004 0.485725 0.540068 6 1 0 6.009037 2.707757 0.701648 7 1 0 8.518658 2.581491 0.117466 8 1 0 9.667057 0.367222 0.628619 9 1 0 5.796770 0.504729 1.782162 10 8 0 6.482960 -0.593888 0.168715 11 8 0 4.528256 0.564263 0.160182 12 8 0 6.529846 1.943829 -1.179858 13 1 0 5.609447 2.067631 -1.461022 14 8 0 8.079522 2.306673 2.073366 15 1 0 8.000868 1.536960 2.658693 16 6 0 8.474171 -1.940501 -0.003560 17 8 0 8.017317 -2.669168 -1.042056 18 8 0 9.361363 -2.368370 0.697499 19 6 0 7.264624 -2.077553 -2.118790 20 1 0 7.523312 -1.024078 -2.258135 21 1 0 7.543354 -2.642878 -3.010227 22 1 0 6.191903 -2.170418 -1.938480 23 6 0 2.332777 0.241300 1.108767 24 6 0 1.139006 -0.416478 -0.896813 25 6 0 1.845197 -1.759688 -0.613399 26 6 0 3.351522 -1.510961 -0.433876 27 6 0 3.633315 -0.434046 0.679511 28 1 0 1.784027 -0.475584 1.732486 29 1 0 1.721585 -2.387642 -1.506131 30 1 0 3.814505 -2.459012 -0.133153 31 1 0 4.086701 -0.905926 1.553136 32 1 0 1.386531 -0.100867 -1.912595 33 8 0 1.548357 0.613083 -0.029775 34 8 0 -0.294345 -0.516570 -0.925148 35 8 0 1.357672 -2.420494 0.542454 36 1 0 0.518260 -2.859373 0.291100 37 8 0 3.844507 -1.094983 -1.696053 38 1 0 4.519101 -0.417086 -1.509189 39 6 0 2.565910 1.500924 1.948518 40 8 0 1.703472 2.501308 1.760773 41 8 0 3.454726 1.546930 2.769278 42 6 0 -2.170961 0.574456 0.062561 43 6 0 -3.853954 -1.069327 -0.404965 44 6 0 -3.183705 -1.806475 0.776671 45 6 0 -1.652101 -1.837369 0.647579 46 6 0 -1.035627 -0.429888 0.297446 47 1 0 -2.683647 0.748930 1.017227 48 1 0 -3.541313 -2.845870 0.764533 49 1 0 -1.265008 -2.171345 1.613750 50 1 0 -0.403514 -0.070655 1.107148 51 1 0 -3.979543 -1.735399 -1.265915 52 8 0 -3.075395 0.018391 -0.893821 53 8 0 -5.102415 -0.637113 0.064781 54 8 0 -3.472573 -1.182991 2.016377 55 1 0 -4.435128 -1.033717 2.052973 56 8 0 -1.266865 -2.808693 -0.325478 57 1 0 -1.035610 -2.295389 -1.125009 58 6 0 -1.654331 1.925746 -0.410608 59 8 0 -2.365562 2.434070 -1.420070 60 8 0 -0.730065 2.500604 0.128981 61 6 0 -1.958237 3.741232 -1.881296 62 1 0 -2.644697 3.983839 -2.691372 63 1 0 -2.036533 4.468297 -1.070152 64 1 0 -0.927808 3.707047 -2.241474 65 6 0 -7.513667 -0.564198 -0.091685 66 6 0 -7.078136 1.677061 0.699256 67 6 0 -6.144372 2.029615 -0.491461 68 6 0 -6.146739 0.916703 -1.551068 69 6 0 -6.174481 -0.459397 -0.880533 70 1 0 -8.256172 -1.023290 -0.751445 71 1 0 -5.122417 2.166475 -0.110472 72 1 0 -7.090285 1.008071 -2.101324 73 1 0 -6.115975 -1.256637 -1.631447 74 1 0 -6.507052 1.255038 1.529504 75 8 0 -8.046994 0.689919 0.270560 76 8 0 -7.758798 2.776480 1.168249 77 1 0 -7.945656 3.339814 0.394835 78 8 0 -6.605099 3.243959 -1.076442 79 1 0 -6.204822 3.294460 -1.960264 80 8 0 -5.129078 1.109374 -2.515337 81 1 0 -4.263868 1.031088 -2.065753 82 6 0 -7.323585 -1.486376 1.121116 83 8 0 -7.441570 -2.774768 0.743525 84 8 0 -7.071900 -1.127448 2.249644 85 1 0 1.052031 2.290634 1.055324 86 6 0 -7.238468 -3.748260 1.786204 87 1 0 -7.382177 -4.718830 1.311734 88 1 0 -6.228412 -3.664764 2.196770 89 1 0 -7.962781 -3.599239 2.590352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387368 0.0216809 0.0204181 Leave Link 202 at Thu Mar 27 08:40:09 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7735.9031073413 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:40:09 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 699 699 699 704 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:40:11 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:40:11 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.000109 0.000010 0.000001 Rot= 1.000000 -0.000009 -0.000004 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 08:40:13 2014, MaxMem= 1048576000 cpu: 14.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97271323383 DIIS: error= 2.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97271323383 IErMin= 1 ErrMin= 2.74D-05 ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.341 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=2.79D-04 OVMax= 2.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 E= -2856.97271595697 Delta-E= -0.000002723136 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97271595697 IErMin= 2 ErrMin= 3.96D-06 ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-08 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-01 0.104D+01 Coeff: -0.441D-01 0.104D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.49D-07 MaxDP=6.34D-05 DE=-2.72D-06 OVMax= 1.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.27D-07 CP: 1.00D+00 1.06D+00 E= -2856.97271593143 Delta-E= 0.000000025539 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97271595697 IErMin= 2 ErrMin= 3.96D-06 ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-08 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.660D+00 0.389D+00 Coeff: -0.487D-01 0.660D+00 0.389D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=4.65D-05 DE= 2.55D-08 OVMax= 9.59D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.08D+00 4.69D-01 E= -2856.97271600768 Delta-E= -0.000000076248 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97271600768 IErMin= 4 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.236D+00 0.194D+00 0.590D+00 Coeff: -0.195D-01 0.236D+00 0.194D+00 0.590D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.20D-08 MaxDP=8.92D-06 DE=-7.62D-08 OVMax= 1.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.68D-08 CP: 1.00D+00 1.09D+00 4.79D-01 7.13D-01 E= -2856.97271600913 Delta-E= -0.000000001453 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97271600913 IErMin= 5 ErrMin= 7.88D-07 ErrMax= 7.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-10 BMatP= 2.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-02 0.670D-01 0.765D-01 0.392D+00 0.471D+00 Coeff: -0.623D-02 0.670D-01 0.765D-01 0.392D+00 0.471D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=4.08D-06 DE=-1.45D-09 OVMax= 5.48D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 1.09D+00 4.91D-01 7.97D-01 6.44D-01 E= -2856.97271600972 Delta-E= -0.000000000591 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97271600972 IErMin= 6 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 9.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-03 0.196D-02 0.135D-01 0.119D+00 0.220D+00 0.646D+00 Coeff: -0.551D-03 0.196D-02 0.135D-01 0.119D+00 0.220D+00 0.646D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.91D-09 MaxDP=1.06D-06 DE=-5.91D-10 OVMax= 1.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.16D-09 CP: 1.00D+00 1.09D+00 4.94D-01 8.16D-01 6.72D-01 CP: 7.13D-01 E= -2856.97271600991 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 7.51D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97271600991 IErMin= 7 ErrMin= 7.51D-08 ErrMax= 7.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 3.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.805D-02-0.179D-02 0.235D-01 0.764D-01 0.403D+00 Coeff-Com: 0.507D+00 Coeff: 0.467D-03-0.805D-02-0.179D-02 0.235D-01 0.764D-01 0.403D+00 Coeff: 0.507D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=5.39D-07 DE=-1.95D-10 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -2856.97271601 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0086 KE= 2.832486976007D+03 PE=-2.216210884664D+04 EE= 8.736746047280D+03 Leave Link 502 at Thu Mar 27 08:42:26 2014, MaxMem= 1048576000 cpu: 1059.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:42:27 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:42:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 08:43:21 2014, MaxMem= 1048576000 cpu: 433.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.30842283D+00-8.68386918D-01-2.53296555D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007215 -0.000006570 0.000003206 2 6 0.000042506 -0.000009447 0.000004669 3 6 -0.000000597 -0.000007747 0.000019354 4 6 -0.000010022 0.000021128 0.000029592 5 6 0.000009165 -0.000010209 -0.000001505 6 1 -0.000001974 -0.000002563 -0.000000211 7 1 -0.000002235 0.000000535 0.000010743 8 1 -0.000002671 -0.000001076 -0.000000561 9 1 -0.000005679 0.000000224 -0.000000817 10 8 -0.000016492 0.000014522 0.000006524 11 8 -0.000024664 -0.000002826 -0.000003392 12 8 -0.000002575 -0.000002413 -0.000008549 13 1 0.000001138 0.000007048 0.000003316 14 8 0.000017589 -0.000012384 -0.000021159 15 1 -0.000012483 0.000000934 0.000006734 16 6 -0.000003030 0.000005429 0.000015950 17 8 -0.000002896 -0.000000992 -0.000017156 18 8 -0.000001708 0.000006474 -0.000007622 19 6 0.000008504 -0.000003470 0.000018378 20 1 0.000000886 0.000002785 -0.000000894 21 1 -0.000003107 0.000004365 -0.000001958 22 1 -0.000000361 0.000004276 -0.000004910 23 6 -0.000012964 0.000000421 0.000003225 24 6 -0.000002283 -0.000004095 -0.000019715 25 6 -0.000004765 -0.000013028 -0.000002306 26 6 -0.000006702 -0.000000010 0.000018032 27 6 0.000021630 0.000002037 -0.000001313 28 1 0.000002747 -0.000005350 -0.000004684 29 1 -0.000002213 0.000004805 0.000000014 30 1 0.000000205 0.000002171 -0.000002110 31 1 -0.000004868 0.000000065 0.000000644 32 1 0.000006250 -0.000000280 0.000004435 33 8 -0.000002480 0.000003382 0.000018156 34 8 0.000002200 0.000002100 -0.000002799 35 8 0.000009502 0.000006519 -0.000004571 36 1 -0.000004902 -0.000000200 -0.000007509 37 8 -0.000000323 -0.000001457 -0.000018595 38 1 0.000003856 0.000001755 0.000002746 39 6 0.000014073 -0.000005454 0.000006005 40 8 -0.000009879 0.000010304 0.000002002 41 8 -0.000005228 -0.000003953 -0.000002446 42 6 0.000009153 0.000000530 0.000008398 43 6 -0.000002190 -0.000007479 -0.000002009 44 6 0.000001045 0.000000513 0.000004306 45 6 -0.000005241 -0.000017802 0.000008107 46 6 -0.000001700 0.000021746 0.000005370 47 1 -0.000000348 -0.000003823 -0.000003516 48 1 -0.000001019 0.000000494 -0.000003057 49 1 0.000001411 0.000001040 -0.000004488 50 1 -0.000001392 -0.000001891 -0.000004023 51 1 0.000000828 0.000004372 -0.000002174 52 8 0.000003403 -0.000002835 -0.000011138 53 8 0.000007984 -0.000000012 0.000011668 54 8 0.000002521 0.000001327 -0.000008545 55 1 0.000000689 -0.000006815 -0.000002264 56 8 -0.000009657 -0.000008087 -0.000001672 57 1 0.000006634 0.000006065 -0.000007020 58 6 0.000001878 0.000013283 0.000014103 59 8 -0.000001200 -0.000004547 0.000004504 60 8 0.000003862 -0.000006699 -0.000003632 61 6 0.000001621 0.000005743 -0.000000178 62 1 0.000002005 0.000001896 0.000004709 63 1 -0.000000214 -0.000000479 0.000003121 64 1 -0.000000863 0.000002504 0.000004204 65 6 0.000000311 0.000002360 -0.000010960 66 6 -0.000008823 0.000000990 0.000003350 67 6 0.000001195 -0.000003466 0.000003002 68 6 0.000026884 0.000007736 -0.000024963 69 6 -0.000021621 -0.000003183 -0.000011268 70 1 0.000005265 -0.000002169 -0.000002203 71 1 -0.000004098 0.000002281 0.000001743 72 1 -0.000000574 0.000002149 0.000002312 73 1 0.000001964 0.000001336 -0.000000445 74 1 -0.000003545 -0.000000840 -0.000002287 75 8 0.000000988 -0.000000870 -0.000003776 76 8 0.000011374 -0.000000211 0.000009406 77 1 -0.000005472 -0.000004370 -0.000002028 78 8 0.000009347 0.000005514 -0.000002264 79 1 -0.000007022 0.000001697 0.000002811 80 8 -0.000020181 -0.000001306 0.000014185 81 1 0.000001536 0.000000032 -0.000001229 82 6 0.000003437 0.000025105 0.000025863 83 8 -0.000002510 -0.000026439 -0.000010689 84 8 -0.000001470 -0.000006830 -0.000017244 85 1 -0.000004952 -0.000002500 0.000000331 86 6 0.000000318 0.000005945 -0.000012997 87 1 0.000000247 -0.000001310 -0.000004595 88 1 -0.000002206 -0.000004131 -0.000004337 89 1 0.000000034 -0.000004316 -0.000005436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042506 RMS 0.000008664 Leave Link 716 at Thu Mar 27 08:43:21 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 0.000029818 RMS 0.000004786 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 = .47859D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -1.04D-07 DEPred=-8.09D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.46D-03 DXMaxT set to 4.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 0 -1 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 0 ITU= -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00123 0.00170 0.00212 0.00289 0.00330 Eigenvalues --- 0.00510 0.00543 0.00568 0.00731 0.00761 Eigenvalues --- 0.00790 0.00819 0.01007 0.01117 0.01137 Eigenvalues --- 0.01222 0.01275 0.01316 0.01375 0.01402 Eigenvalues --- 0.01411 0.01440 0.01546 0.01591 0.01595 Eigenvalues --- 0.01631 0.01720 0.01725 0.01837 0.01858 Eigenvalues --- 0.01991 0.02085 0.02154 0.02218 0.02524 Eigenvalues --- 0.02644 0.02966 0.02981 0.03057 0.03219 Eigenvalues --- 0.03240 0.03482 0.03789 0.03815 0.03989 Eigenvalues --- 0.04104 0.04278 0.04302 0.04396 0.04474 Eigenvalues --- 0.04556 0.04612 0.04666 0.04758 0.04895 Eigenvalues --- 0.04984 0.05036 0.05058 0.05122 0.05172 Eigenvalues --- 0.05219 0.05266 0.05333 0.05421 0.05526 Eigenvalues --- 0.05582 0.05679 0.05716 0.05931 0.05996 Eigenvalues --- 0.06156 0.06295 0.06372 0.06455 0.06500 Eigenvalues --- 0.06558 0.06638 0.06710 0.06848 0.06901 Eigenvalues --- 0.06960 0.07137 0.07202 0.07329 0.07373 Eigenvalues --- 0.07625 0.07675 0.07801 0.07988 0.08092 Eigenvalues --- 0.08321 0.08954 0.09095 0.09404 0.09467 Eigenvalues --- 0.09632 0.09822 0.10131 0.10241 0.10278 Eigenvalues --- 0.10477 0.10668 0.10724 0.10739 0.11402 Eigenvalues --- 0.11568 0.12223 0.12816 0.13413 0.13582 Eigenvalues --- 0.15176 0.15239 0.15775 0.15848 0.15864 Eigenvalues --- 0.15960 0.15989 0.15995 0.15997 0.16001 Eigenvalues --- 0.16006 0.16014 0.16021 0.16043 0.16056 Eigenvalues --- 0.16069 0.16156 0.16254 0.16293 0.16364 Eigenvalues --- 0.16498 0.17125 0.17169 0.17505 0.17645 Eigenvalues --- 0.17874 0.17994 0.18371 0.18922 0.19385 Eigenvalues --- 0.19573 0.19801 0.20003 0.20243 0.20516 Eigenvalues --- 0.20825 0.21211 0.21972 0.22323 0.22839 Eigenvalues --- 0.23235 0.23726 0.24455 0.24730 0.24863 Eigenvalues --- 0.25015 0.25039 0.25082 0.25256 0.25458 Eigenvalues --- 0.25865 0.25995 0.26293 0.26612 0.26951 Eigenvalues --- 0.26999 0.27142 0.27216 0.27561 0.27654 Eigenvalues --- 0.27831 0.27872 0.28013 0.28344 0.28438 Eigenvalues --- 0.28954 0.29084 0.30191 0.30281 0.30422 Eigenvalues --- 0.30539 0.30594 0.30634 0.30679 0.30739 Eigenvalues --- 0.30794 0.30832 0.30879 0.30933 0.30957 Eigenvalues --- 0.31027 0.31106 0.31161 0.31206 0.31229 Eigenvalues --- 0.31297 0.31475 0.31652 0.31710 0.31766 Eigenvalues --- 0.31840 0.31922 0.31933 0.31953 0.31983 Eigenvalues --- 0.32136 0.32309 0.32892 0.33391 0.33478 Eigenvalues --- 0.34600 0.36529 0.37068 0.37780 0.38394 Eigenvalues --- 0.38943 0.39180 0.39937 0.40700 0.40737 Eigenvalues --- 0.41033 0.41240 0.41476 0.41682 0.41985 Eigenvalues --- 0.42029 0.42690 0.42970 0.43118 0.43180 Eigenvalues --- 0.43234 0.43520 0.44178 0.44551 0.45155 Eigenvalues --- 0.45452 0.46920 0.47352 0.51101 0.51694 Eigenvalues --- 0.52542 0.52794 0.53079 0.53135 0.53434 Eigenvalues --- 0.53543 0.53831 0.54092 0.54124 0.54241 Eigenvalues --- 0.54326 0.54464 0.55696 0.63905 0.68226 Eigenvalues --- 0.78785 0.85210 0.88815 0.89665 0.90406 Eigenvalues --- 0.97388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-2.00683151D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.86D-07 SmlDif= 1.00D-05 RMS Error= 0.1268884727D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.30712 -0.17118 -0.22924 0.02074 0.07256 Iteration 1 RMS(Cart)= 0.00038662 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.14D-03 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53548 0.00000 -0.00001 -0.00001 -0.00001 2.53546 R2 2.58809 0.00000 0.00002 0.00003 0.00005 2.58814 R3 2.84640 -0.00001 -0.00003 -0.00002 -0.00005 2.84635 R4 2.88436 0.00000 0.00001 0.00000 0.00001 2.88437 R5 2.07553 0.00000 -0.00001 0.00000 -0.00001 2.07551 R6 2.71940 -0.00002 -0.00005 -0.00004 -0.00010 2.71930 R7 2.63771 0.00002 0.00005 0.00004 0.00009 2.63780 R8 2.91092 0.00000 -0.00001 0.00002 0.00001 2.91093 R9 2.07307 0.00000 -0.00001 0.00000 -0.00001 2.07306 R10 2.68669 0.00001 0.00002 0.00002 0.00003 2.68672 R11 2.83472 0.00001 0.00001 0.00003 0.00004 2.83476 R12 2.06998 0.00000 -0.00001 -0.00001 -0.00002 2.06997 R13 2.70126 -0.00002 -0.00004 -0.00005 -0.00009 2.70117 R14 2.04883 0.00000 0.00000 -0.00001 -0.00001 2.04882 R15 2.71703 0.00000 0.00000 -0.00002 -0.00002 2.71701 R16 1.83363 0.00000 0.00000 0.00000 0.00000 1.83363 R17 1.83338 0.00000 0.00000 0.00000 0.00001 1.83338 R18 2.54808 0.00001 0.00001 0.00002 0.00003 2.54811 R19 2.28467 -0.00001 0.00000 0.00000 -0.00001 2.28466 R20 2.72272 -0.00001 -0.00001 -0.00002 -0.00003 2.72269 R21 2.06676 0.00000 0.00000 0.00000 0.00000 2.06677 R22 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R23 2.06306 0.00000 -0.00001 0.00000 0.00000 2.06306 R24 2.88563 0.00001 0.00001 0.00002 0.00003 2.88566 R25 2.07360 0.00000 -0.00002 0.00001 -0.00001 2.07359 R26 2.70555 -0.00001 0.00001 -0.00001 0.00000 2.70555 R27 2.89454 0.00000 -0.00002 0.00002 0.00001 2.89455 R28 2.91731 0.00000 0.00000 0.00001 0.00001 2.91732 R29 2.06378 0.00000 -0.00001 0.00000 -0.00001 2.06377 R30 2.65862 0.00000 0.00000 0.00002 0.00002 2.65864 R31 2.71577 -0.00001 0.00000 0.00000 0.00000 2.71576 R32 2.90496 0.00000 0.00000 0.00000 0.00001 2.90497 R33 2.07576 0.00000 -0.00001 -0.00001 -0.00002 2.07574 R34 2.67938 -0.00001 0.00001 -0.00002 -0.00001 2.67937 R35 2.97521 0.00001 0.00002 0.00000 0.00002 2.97523 R36 2.07318 0.00000 0.00000 -0.00001 0.00000 2.07318 R37 2.67859 0.00001 0.00000 0.00003 0.00002 2.67861 R38 2.06270 0.00000 -0.00001 0.00000 -0.00001 2.06270 R39 2.70683 0.00001 -0.00003 0.00001 -0.00002 2.70681 R40 1.85194 0.00001 0.00002 0.00000 0.00001 1.85195 R41 1.84143 0.00000 0.00001 0.00000 0.00001 1.84144 R42 2.52108 0.00002 0.00001 0.00001 0.00002 2.52110 R43 2.28786 -0.00001 0.00000 0.00000 0.00000 2.28786 R44 1.85772 0.00000 0.00000 0.00001 0.00001 1.85773 R45 2.89866 -0.00001 0.00001 -0.00003 -0.00002 2.89864 R46 2.07412 0.00000 -0.00001 -0.00001 -0.00002 2.07410 R47 2.70031 0.00001 0.00000 0.00001 0.00001 2.70032 R48 2.87635 0.00000 -0.00001 -0.00001 -0.00002 2.87632 R49 2.92076 0.00000 0.00001 0.00001 0.00003 2.92079 R50 2.07066 0.00000 -0.00001 -0.00001 -0.00001 2.07065 R51 2.69130 0.00001 0.00001 0.00001 0.00001 2.69131 R52 2.64975 0.00001 0.00001 0.00002 0.00003 2.64978 R53 2.90516 0.00000 0.00000 -0.00001 0.00000 2.90516 R54 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 R55 2.67852 -0.00001 -0.00001 -0.00001 -0.00002 2.67849 R56 2.97812 0.00002 0.00002 0.00002 0.00004 2.97816 R57 2.06566 0.00000 -0.00001 0.00000 0.00000 2.06566 R58 2.69822 0.00000 0.00000 0.00000 0.00000 2.69822 R59 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R60 2.72181 0.00002 -0.00001 0.00004 0.00003 2.72184 R61 1.84201 0.00000 0.00000 0.00000 0.00000 1.84201 R62 1.84789 0.00001 0.00001 0.00001 0.00002 1.84790 R63 2.52351 0.00000 -0.00001 -0.00001 -0.00002 2.52349 R64 2.29575 0.00000 0.00000 0.00000 0.00000 2.29576 R65 2.73019 0.00000 0.00000 0.00000 0.00001 2.73020 R66 2.05825 0.00000 -0.00001 0.00000 -0.00001 2.05824 R67 2.06379 0.00000 0.00000 0.00000 -0.00001 2.06379 R68 2.06377 0.00000 0.00000 0.00000 -0.00001 2.06376 R69 2.94378 -0.00001 0.00001 -0.00002 -0.00001 2.94377 R70 2.06781 0.00000 -0.00001 0.00000 -0.00001 2.06780 R71 2.66476 0.00000 -0.00001 0.00000 0.00000 2.66476 R72 2.90147 0.00000 0.00001 0.00000 0.00000 2.90147 R73 2.93609 0.00001 0.00000 0.00002 0.00003 2.93612 R74 2.06452 0.00000 -0.00001 0.00000 -0.00001 2.06451 R75 2.73646 0.00000 0.00000 0.00000 0.00000 2.73646 R76 2.59930 0.00000 0.00000 0.00000 0.00000 2.59930 R77 2.90388 0.00000 0.00000 0.00002 0.00002 2.90390 R78 2.07722 0.00000 0.00000 -0.00001 -0.00001 2.07721 R79 2.69185 0.00000 0.00000 0.00001 0.00001 2.69186 R80 2.89322 0.00001 0.00001 0.00001 0.00002 2.89324 R81 2.07131 0.00000 0.00000 0.00000 0.00000 2.07130 R82 2.67419 -0.00002 -0.00001 -0.00004 -0.00004 2.67415 R83 2.07258 0.00000 0.00000 0.00000 0.00000 2.07257 R84 1.84229 0.00000 0.00001 0.00000 0.00001 1.84230 R85 1.83597 0.00000 -0.00001 0.00000 -0.00001 1.83596 R86 1.84850 0.00000 0.00000 0.00000 0.00000 1.84850 R87 2.54689 0.00002 0.00001 0.00004 0.00005 2.54694 R88 2.28786 -0.00001 0.00000 -0.00001 -0.00001 2.28784 R89 2.72286 -0.00001 0.00000 -0.00001 -0.00001 2.72284 R90 2.05953 0.00000 0.00000 0.00000 0.00000 2.05952 R91 2.06642 0.00000 -0.00001 0.00000 -0.00001 2.06641 R92 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 A1 2.17235 0.00000 0.00000 -0.00001 -0.00002 2.17234 A2 2.12503 0.00000 0.00001 -0.00001 0.00000 2.12503 A3 1.98580 0.00000 -0.00001 0.00002 0.00002 1.98582 A4 1.93447 0.00000 0.00000 0.00001 0.00001 1.93448 A5 1.94419 0.00000 0.00003 0.00004 0.00007 1.94426 A6 1.89691 0.00001 0.00000 -0.00002 -0.00002 1.89688 A7 1.89396 0.00000 0.00003 0.00002 0.00005 1.89402 A8 1.93385 0.00000 -0.00004 -0.00004 -0.00008 1.93378 A9 1.85933 -0.00001 -0.00002 -0.00001 -0.00003 1.85929 A10 1.91424 0.00000 0.00002 0.00004 0.00006 1.91430 A11 1.89088 0.00000 0.00000 0.00000 -0.00001 1.89088 A12 1.92598 0.00000 0.00001 -0.00002 -0.00001 1.92597 A13 1.89201 0.00000 0.00002 0.00002 0.00004 1.89205 A14 1.88498 0.00000 -0.00003 -0.00001 -0.00004 1.88494 A15 1.95532 0.00000 -0.00001 -0.00002 -0.00004 1.95528 A16 1.93251 -0.00001 -0.00002 0.00001 -0.00001 1.93250 A17 1.85944 0.00000 -0.00002 -0.00002 -0.00003 1.85941 A18 1.93814 0.00001 0.00007 0.00011 0.00017 1.93831 A19 1.92060 0.00000 -0.00002 -0.00001 -0.00002 1.92058 A20 1.96245 0.00000 0.00002 -0.00001 0.00001 1.96246 A21 1.84591 0.00000 -0.00004 -0.00009 -0.00012 1.84579 A22 2.12883 0.00000 0.00001 0.00003 0.00003 2.12886 A23 2.06932 0.00000 0.00000 -0.00001 -0.00001 2.06931 A24 2.08498 0.00000 -0.00001 -0.00001 -0.00002 2.08496 A25 2.02281 0.00000 0.00002 0.00000 0.00002 2.02283 A26 2.03241 -0.00001 0.00001 0.00002 0.00003 2.03244 A27 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A28 1.88269 0.00001 0.00002 0.00002 0.00005 1.88274 A29 2.06506 -0.00001 0.00000 0.00001 0.00002 2.06507 A30 2.11913 0.00000 -0.00001 0.00000 0.00000 2.11912 A31 2.09900 0.00000 0.00000 -0.00001 -0.00001 2.09899 A32 2.13019 -0.00001 0.00000 -0.00002 -0.00002 2.13017 A33 1.94676 0.00000 0.00001 0.00001 0.00001 1.94677 A34 1.83817 0.00000 0.00000 0.00002 0.00002 1.83819 A35 1.93367 0.00001 0.00000 0.00003 0.00003 1.93370 A36 1.91172 0.00000 -0.00001 -0.00002 -0.00002 1.91169 A37 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A38 1.91949 -0.00001 -0.00001 -0.00002 -0.00003 1.91946 A39 1.87210 -0.00001 0.00000 -0.00003 -0.00003 1.87208 A40 1.93685 0.00000 -0.00006 0.00001 -0.00006 1.93679 A41 1.96946 0.00001 0.00001 -0.00002 -0.00001 1.96945 A42 1.92588 0.00000 0.00003 -0.00001 0.00002 1.92591 A43 1.87732 0.00000 0.00007 0.00001 0.00008 1.87740 A44 1.88159 -0.00001 -0.00004 0.00004 -0.00001 1.88159 A45 1.89497 0.00000 0.00001 0.00000 0.00000 1.89497 A46 1.97196 0.00000 -0.00001 0.00001 0.00000 1.97196 A47 1.98151 0.00001 -0.00001 -0.00001 -0.00002 1.98149 A48 1.87107 0.00000 -0.00003 0.00003 0.00000 1.87107 A49 1.80066 0.00001 0.00002 0.00005 0.00006 1.80072 A50 1.93191 -0.00002 0.00003 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D179 -3.13976 0.00000 -0.00002 -0.00004 -0.00007 -3.13983 D180 -1.05035 0.00000 -0.00002 -0.00005 -0.00007 -1.05043 D181 1.05843 0.00000 -0.00003 -0.00005 -0.00008 1.05835 D182 -2.55678 0.00000 0.00002 -0.00005 -0.00004 -2.55682 D183 1.60835 0.00000 -0.00001 -0.00001 -0.00002 1.60833 D184 -0.49461 0.00000 0.00001 -0.00005 -0.00004 -0.49465 D185 1.69013 0.00000 0.00002 -0.00010 -0.00008 1.69004 D186 -0.42793 0.00000 0.00000 -0.00007 -0.00007 -0.42800 D187 -2.53089 0.00000 0.00001 -0.00010 -0.00009 -2.53098 D188 -0.51075 0.00000 0.00002 -0.00009 -0.00007 -0.51082 D189 -2.62880 0.00000 -0.00001 -0.00005 -0.00006 -2.62887 D190 1.55142 0.00000 0.00001 -0.00008 -0.00008 1.55134 D191 -0.68801 0.00000 0.00001 0.00003 0.00004 -0.68797 D192 -2.74559 0.00000 0.00003 0.00001 0.00004 -2.74556 D193 1.48753 0.00000 0.00003 -0.00001 0.00002 1.48756 D194 -1.43885 0.00000 -0.00024 0.00011 -0.00014 -1.43899 D195 1.67336 0.00000 -0.00031 0.00014 -0.00017 1.67318 D196 0.60583 0.00000 -0.00025 0.00007 -0.00018 0.60566 D197 -2.56514 0.00000 -0.00032 0.00010 -0.00022 -2.56536 D198 2.63277 0.00000 -0.00025 0.00013 -0.00013 2.63265 D199 -0.53820 0.00000 -0.00032 0.00016 -0.00016 -0.53837 D200 1.70419 0.00000 0.00001 -0.00012 -0.00011 1.70408 D201 -0.39831 0.00000 -0.00001 -0.00010 -0.00011 -0.39842 D202 -2.47758 0.00000 0.00000 -0.00008 -0.00008 -2.47766 D203 -0.37418 0.00000 0.00000 -0.00010 -0.00010 -0.37428 D204 -2.47668 0.00000 -0.00002 -0.00008 -0.00010 -2.47678 D205 1.72723 0.00000 -0.00001 -0.00005 -0.00006 1.72716 D206 -2.47135 0.00000 0.00001 -0.00014 -0.00013 -2.47148 D207 1.70934 0.00000 0.00000 -0.00012 -0.00013 1.70921 D208 -0.36994 0.00000 0.00001 -0.00010 -0.00009 -0.37003 D209 1.12973 0.00000 0.00000 0.00005 0.00005 1.12978 D210 -0.97771 0.00000 0.00000 0.00007 0.00007 -0.97764 D211 -3.01580 0.00000 -0.00002 0.00010 0.00008 -3.01572 D212 0.60088 0.00000 -0.00005 0.00023 0.00018 0.60107 D213 2.73743 0.00000 -0.00006 0.00023 0.00017 2.73760 D214 -1.50558 0.00000 -0.00004 0.00021 0.00017 -1.50541 D215 -0.68309 0.00000 0.00001 0.00007 0.00008 -0.68301 D216 1.32406 0.00000 0.00001 0.00004 0.00005 1.32411 D217 -2.95716 0.00000 0.00001 0.00005 0.00006 -2.95710 D218 1.41364 0.00000 0.00001 0.00005 0.00006 1.41371 D219 -2.86239 0.00000 0.00001 0.00002 0.00003 -2.86236 D220 -0.86042 0.00000 0.00002 0.00002 0.00004 -0.86039 D221 -2.77202 0.00000 0.00002 0.00003 0.00005 -2.77198 D222 -0.76487 0.00000 0.00002 0.00000 0.00002 -0.76486 D223 1.23709 0.00000 0.00002 0.00000 0.00002 1.23712 D224 -2.83311 0.00000 0.00015 0.00022 0.00037 -2.83274 D225 -0.71223 0.00000 0.00015 0.00024 0.00039 -0.71184 D226 1.38120 0.00000 0.00017 0.00023 0.00040 1.38160 D227 -0.95633 0.00000 -0.00004 0.00005 0.00001 -0.95632 D228 1.10341 0.00000 -0.00001 0.00001 0.00001 1.10341 D229 -3.08281 0.00000 -0.00004 0.00005 0.00001 -3.08280 D230 -2.96868 0.00000 -0.00004 0.00009 0.00004 -2.96864 D231 -0.90894 0.00000 -0.00001 0.00005 0.00004 -0.90891 D232 1.18802 0.00000 -0.00004 0.00008 0.00004 1.18806 D233 1.28027 0.00000 -0.00004 0.00010 0.00006 1.28033 D234 -2.94318 0.00000 -0.00001 0.00006 0.00005 -2.94312 D235 -0.84621 0.00000 -0.00004 0.00009 0.00005 -0.84616 D236 1.13095 0.00000 -0.00002 0.00005 0.00003 1.13099 D237 -1.09439 0.00000 -0.00001 0.00002 0.00001 -1.09438 D238 -3.13653 0.00000 -0.00001 0.00004 0.00003 -3.13650 D239 3.10650 0.00000 -0.00004 -0.00001 -0.00006 3.10645 D240 -0.00623 0.00000 0.00003 -0.00004 -0.00002 -0.00625 D241 3.12949 0.00000 0.00015 0.00023 0.00038 3.12988 D242 -1.06443 0.00000 0.00016 0.00025 0.00041 -1.06403 D243 1.04050 0.00000 0.00016 0.00025 0.00041 1.04091 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002143 0.001800 NO RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-4.007866D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:43:22 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 7.850049 -0.593711 0.254081 2 6 0 5.820992 0.574337 0.686222 3 6 0 6.520591 1.855093 0.239061 4 6 0 7.982531 1.844202 0.724286 5 6 0 8.592941 0.486387 0.539888 6 1 0 6.008400 2.707764 0.701728 7 1 0 8.518035 2.582102 0.117165 8 1 0 9.667025 0.368146 0.628377 9 1 0 5.796548 0.504678 1.782053 10 8 0 6.483133 -0.593734 0.168651 11 8 0 4.528165 0.563909 0.159980 12 8 0 6.529302 1.944162 -1.179871 13 1 0 5.608838 2.067645 -1.460966 14 8 0 8.079462 2.307419 2.073065 15 1 0 7.999734 1.537974 2.658604 16 6 0 8.474691 -1.939847 -0.003694 17 8 0 8.017594 -2.668903 -1.041833 18 8 0 9.362386 -2.367253 0.697005 19 6 0 7.264608 -2.077673 -2.118553 20 1 0 7.523084 -1.024185 -2.258201 21 1 0 7.543256 -2.643138 -3.009925 22 1 0 6.191932 -2.170674 -1.938055 23 6 0 2.332748 0.240912 1.108768 24 6 0 1.139018 -0.416817 -0.896851 25 6 0 1.845110 -1.760070 -0.613363 26 6 0 3.351448 -1.511436 -0.433796 27 6 0 3.633313 -0.434385 0.679456 28 1 0 1.784023 -0.476054 1.732404 29 1 0 1.721448 -2.388032 -1.506072 30 1 0 3.814303 -2.459501 -0.132925 31 1 0 4.086769 -0.906167 1.553094 32 1 0 1.386626 -0.101240 -1.912618 33 8 0 1.548379 0.612740 -0.029794 34 8 0 -0.294337 -0.516839 -0.925185 35 8 0 1.357486 -2.420809 0.542481 36 1 0 0.518096 -2.859709 0.291063 37 8 0 3.844544 -1.095745 -1.696036 38 1 0 4.519041 -0.417723 -1.509242 39 6 0 2.565871 1.500517 1.948555 40 8 0 1.703353 2.500876 1.760962 41 8 0 3.454797 1.546573 2.769193 42 6 0 -2.170863 0.574308 0.062584 43 6 0 -3.853942 -1.069352 -0.404933 44 6 0 -3.183722 -1.806538 0.776712 45 6 0 -1.652126 -1.837558 0.647556 46 6 0 -1.035578 -0.430089 0.297419 47 1 0 -2.683534 0.748718 1.017261 48 1 0 -3.541418 -2.845901 0.764606 49 1 0 -1.264982 -2.171596 1.613683 50 1 0 -0.403435 -0.070894 1.107107 51 1 0 -3.979604 -1.735406 -1.265878 52 8 0 -3.075302 0.018299 -0.893830 53 8 0 -5.102377 -0.637016 0.064825 54 8 0 -3.472487 -1.183007 2.016405 55 1 0 -4.435040 -1.033735 2.053061 56 8 0 -1.267040 -2.808840 -0.325606 57 1 0 -1.035638 -2.295473 -1.125066 58 6 0 -1.654125 1.925579 -0.410479 59 8 0 -2.365285 2.434024 -1.419916 60 8 0 -0.729807 2.500297 0.129175 61 6 0 -1.957836 3.741177 -1.881070 62 1 0 -2.644215 3.983858 -2.691187 63 1 0 -2.036153 4.468213 -1.069905 64 1 0 -0.927382 3.706940 -2.241161 65 6 0 -7.513627 -0.563909 -0.091684 66 6 0 -7.077813 1.677262 0.699310 67 6 0 -6.144092 2.029786 -0.491469 68 6 0 -6.146557 0.916861 -1.551076 69 6 0 -6.174429 -0.459236 -0.880515 70 1 0 -8.256150 -1.022924 -0.751467 71 1 0 -5.122123 2.166603 -0.110518 72 1 0 -7.090111 1.008302 -2.101305 73 1 0 -6.115985 -1.256503 -1.631401 74 1 0 -6.506706 1.255118 1.529474 75 8 0 -8.046804 0.690253 0.270615 76 8 0 -7.758298 2.776722 1.168464 77 1 0 -7.945288 3.340050 0.395075 78 8 0 -6.604763 3.244175 -1.076413 79 1 0 -6.204826 3.294529 -1.960393 80 8 0 -5.128929 1.109407 -2.515369 81 1 0 -4.263705 1.031023 -2.065828 82 6 0 -7.323642 -1.486159 1.121080 83 8 0 -7.441948 -2.774527 0.743419 84 8 0 -7.071748 -1.127343 2.249589 85 1 0 1.051822 2.290227 1.055584 86 6 0 -7.238907 -3.748121 1.786006 87 1 0 -7.382488 -4.718647 1.311411 88 1 0 -6.228924 -3.664607 2.196735 89 1 0 -7.963347 -3.599259 2.590069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387393 0.0216812 0.0204182 Leave Link 202 at Thu Mar 27 08:43:22 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 7735.9208143946 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:43:22 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= 1.03D-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= 699 699 699 704 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:43:24 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:43:24 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.000088 0.000028 -0.000017 Rot= 1.000000 -0.000002 -0.000003 -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 Thu Mar 27 08:43:26 2014, MaxMem= 1048576000 cpu: 14.8 (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= -2856.97271504955 DIIS: error= 1.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97271504955 IErMin= 1 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 5.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.341 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=2.04D-04 OVMax= 2.20D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 E= -2856.97271604106 Delta-E= -0.000000991507 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97271604106 IErMin= 2 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 5.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-01 0.104D+01 Coeff: -0.421D-01 0.104D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=4.80D-05 DE=-9.92D-07 OVMax= 1.02D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 1.00D+00 1.06D+00 E= -2856.97271602616 Delta-E= 0.000000014894 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97271604106 IErMin= 2 ErrMin= 2.35D-06 ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.672D+00 0.377D+00 Coeff: -0.491D-01 0.672D+00 0.377D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=3.72D-05 DE= 1.49D-08 OVMax= 7.79D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.08D+00 4.64D-01 E= -2856.97271606048 Delta-E= -0.000000034323 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97271606048 IErMin= 4 ErrMin= 6.15D-07 ErrMax= 6.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.235D+00 0.189D+00 0.596D+00 Coeff: -0.197D-01 0.235D+00 0.189D+00 0.596D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=4.55D-06 DE=-3.43D-08 OVMax= 7.56D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.91D-08 CP: 1.00D+00 1.09D+00 4.76D-01 7.01D-01 E= -2856.97271606102 Delta-E= -0.000000000535 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97271606102 IErMin= 5 ErrMin= 3.03D-07 ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-02 0.674D-01 0.738D-01 0.369D+00 0.496D+00 Coeff: -0.632D-02 0.674D-01 0.738D-01 0.369D+00 0.496D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=1.62D-06 DE=-5.35D-10 OVMax= 2.35D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.09D+00 4.87D-01 7.69D-01 6.60D-01 E= -2856.97271606157 Delta-E= -0.000000000551 Rises=F Damp=F DIIS: error= 9.08D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97271606157 IErMin= 6 ErrMin= 9.08D-08 ErrMax= 9.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-03 0.376D-02 0.142D-01 0.112D+00 0.241D+00 0.630D+00 Coeff: -0.703D-03 0.376D-02 0.142D-01 0.112D+00 0.241D+00 0.630D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=5.67D-07 DE=-5.51D-10 OVMax= 1.16D-06 SCF Done: E(RB3LYP) = -2856.97271606 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0086 KE= 2.832486962755D+03 PE=-2.216214380250D+04 EE= 8.736763309288D+03 Leave Link 502 at Thu Mar 27 08:45:23 2014, MaxMem= 1048576000 cpu: 928.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 08:45:24 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 08:45:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 08:46:18 2014, MaxMem= 1048576000 cpu: 433.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.31032308D+00-8.68544640D-01-2.53244022D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008343 -0.000000110 0.000000302 2 6 0.000013293 -0.000007151 -0.000005557 3 6 -0.000004485 -0.000006480 0.000004020 4 6 -0.000004021 0.000009635 0.000013495 5 6 0.000008484 -0.000001896 0.000002094 6 1 -0.000000963 -0.000001044 0.000003909 7 1 -0.000001579 0.000001445 0.000006103 8 1 -0.000001506 -0.000001136 0.000001739 9 1 -0.000001340 -0.000001760 0.000005223 10 8 -0.000003559 0.000007881 0.000006431 11 8 -0.000015086 0.000004387 -0.000000991 12 8 -0.000000185 -0.000004929 -0.000000032 13 1 0.000001244 0.000005007 0.000005373 14 8 0.000010228 -0.000007294 -0.000003761 15 1 -0.000008274 -0.000000970 0.000005622 16 6 0.000000687 -0.000000222 0.000002947 17 8 0.000001944 0.000002439 -0.000008654 18 8 0.000000420 0.000000569 0.000000253 19 6 0.000002918 -0.000000936 0.000009905 20 1 0.000001803 0.000002726 0.000000080 21 1 -0.000000493 0.000002566 -0.000001939 22 1 -0.000000925 0.000003443 -0.000002640 23 6 0.000001465 0.000003522 -0.000011395 24 6 -0.000000654 -0.000004272 -0.000000621 25 6 -0.000006009 -0.000003028 -0.000002213 26 6 -0.000005924 -0.000007852 0.000008643 27 6 0.000015303 -0.000000867 0.000004449 28 1 -0.000001381 -0.000002525 0.000000784 29 1 0.000003196 0.000001502 -0.000004186 30 1 0.000001445 0.000002938 0.000000673 31 1 -0.000001542 -0.000002793 0.000001170 32 1 0.000001871 0.000000757 0.000000846 33 8 -0.000004775 0.000000189 0.000015364 34 8 0.000007109 0.000009667 -0.000010777 35 8 0.000001831 0.000000777 -0.000004115 36 1 0.000000396 0.000003558 -0.000004227 37 8 0.000003014 0.000009394 -0.000005833 38 1 0.000003408 0.000001056 -0.000000842 39 6 0.000007075 0.000004309 0.000002409 40 8 -0.000003275 -0.000003724 0.000002453 41 8 -0.000002513 -0.000006235 0.000001209 42 6 0.000015341 -0.000007190 0.000003201 43 6 -0.000009130 -0.000000489 0.000000277 44 6 0.000003352 -0.000000669 -0.000004098 45 6 -0.000005543 -0.000008020 -0.000004160 46 6 -0.000008085 0.000007483 0.000012553 47 1 -0.000003633 0.000000353 -0.000001187 48 1 -0.000001780 -0.000000424 -0.000003664 49 1 0.000000306 -0.000000228 -0.000003526 50 1 0.000001007 -0.000002875 -0.000002326 51 1 0.000000976 -0.000000073 -0.000002576 52 8 0.000001049 0.000000200 -0.000005628 53 8 0.000015241 -0.000005376 0.000003565 54 8 -0.000002799 0.000002806 -0.000003384 55 1 -0.000000557 -0.000005446 -0.000000586 56 8 -0.000006885 -0.000009044 -0.000000823 57 1 0.000003154 0.000003250 -0.000001299 58 6 -0.000001546 0.000009210 0.000014154 59 8 -0.000000062 -0.000000383 0.000001360 60 8 0.000000200 0.000000596 -0.000006780 61 6 0.000001613 0.000004227 0.000002196 62 1 0.000000375 0.000002236 0.000003024 63 1 -0.000000454 0.000000891 0.000004227 64 1 0.000000477 0.000001846 0.000003478 65 6 0.000006050 0.000000080 -0.000005498 66 6 -0.000001683 0.000000418 -0.000001469 67 6 0.000000226 -0.000001565 0.000004822 68 6 0.000016036 0.000003658 -0.000014504 69 6 -0.000013784 0.000001974 -0.000004992 70 1 -0.000000504 0.000000780 -0.000003475 71 1 -0.000000666 0.000000741 0.000002045 72 1 -0.000003129 0.000002265 0.000001238 73 1 0.000002600 0.000001859 -0.000002071 74 1 -0.000000998 -0.000002037 -0.000000271 75 8 -0.000004376 -0.000000236 -0.000004008 76 8 0.000010162 -0.000000385 -0.000001113 77 1 -0.000005005 -0.000002401 0.000000134 78 8 -0.000000612 0.000002546 0.000003482 79 1 -0.000001694 0.000000244 0.000002394 80 8 -0.000010628 0.000000155 0.000007209 81 1 0.000001050 0.000001491 0.000000197 82 6 0.000001829 0.000009848 0.000010697 83 8 0.000001267 -0.000012175 -0.000004781 84 8 -0.000002797 -0.000006382 -0.000009723 85 1 -0.000003356 -0.000001602 -0.000000252 86 6 -0.000002946 0.000004661 -0.000010849 87 1 -0.000000045 -0.000002697 -0.000005831 88 1 0.000000586 -0.000003315 -0.000004738 89 1 -0.000000504 -0.000003344 -0.000004353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016036 RMS 0.000005200 Leave Link 716 at Thu Mar 27 08:46:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013688 RMS 0.000002779 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 = .27785D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -5.17D-08 DEPred=-4.01D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.59D-03 DXMaxT set to 4.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 0 -1 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 -1 1 0 1 1 0 1 1 ITU= 0 -1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00125 0.00167 0.00210 0.00282 0.00319 Eigenvalues --- 0.00507 0.00534 0.00566 0.00672 0.00751 Eigenvalues --- 0.00790 0.00835 0.00991 0.01121 0.01139 Eigenvalues --- 0.01208 0.01244 0.01277 0.01317 0.01388 Eigenvalues --- 0.01407 0.01438 0.01547 0.01584 0.01604 Eigenvalues --- 0.01633 0.01671 0.01722 0.01829 0.01881 Eigenvalues --- 0.01985 0.02095 0.02155 0.02219 0.02528 Eigenvalues --- 0.02638 0.02969 0.02993 0.03061 0.03215 Eigenvalues --- 0.03236 0.03483 0.03769 0.03903 0.03997 Eigenvalues --- 0.04107 0.04281 0.04300 0.04414 0.04475 Eigenvalues --- 0.04556 0.04604 0.04668 0.04763 0.04893 Eigenvalues --- 0.04966 0.05031 0.05051 0.05114 0.05155 Eigenvalues --- 0.05219 0.05275 0.05362 0.05421 0.05522 Eigenvalues --- 0.05587 0.05696 0.05708 0.05935 0.06027 Eigenvalues --- 0.06162 0.06335 0.06372 0.06452 0.06495 Eigenvalues --- 0.06568 0.06639 0.06700 0.06850 0.06901 Eigenvalues --- 0.06977 0.07147 0.07204 0.07335 0.07386 Eigenvalues --- 0.07641 0.07675 0.07814 0.07990 0.08098 Eigenvalues --- 0.08372 0.08887 0.09117 0.09397 0.09482 Eigenvalues --- 0.09644 0.09825 0.10129 0.10240 0.10279 Eigenvalues --- 0.10487 0.10670 0.10724 0.10739 0.11465 Eigenvalues --- 0.11552 0.12243 0.12815 0.13387 0.13643 Eigenvalues --- 0.15161 0.15264 0.15769 0.15840 0.15851 Eigenvalues --- 0.15939 0.15977 0.15993 0.15998 0.16001 Eigenvalues --- 0.16005 0.16016 0.16019 0.16037 0.16052 Eigenvalues --- 0.16065 0.16149 0.16243 0.16314 0.16447 Eigenvalues --- 0.16496 0.17075 0.17148 0.17460 0.17651 Eigenvalues --- 0.17927 0.18120 0.18387 0.18950 0.19393 Eigenvalues --- 0.19573 0.19817 0.20006 0.20254 0.20683 Eigenvalues --- 0.20942 0.21245 0.21947 0.22321 0.22843 Eigenvalues --- 0.23281 0.23731 0.24414 0.24716 0.24878 Eigenvalues --- 0.25023 0.25048 0.25087 0.25331 0.25432 Eigenvalues --- 0.25867 0.26150 0.26276 0.26598 0.26918 Eigenvalues --- 0.27106 0.27156 0.27359 0.27579 0.27677 Eigenvalues --- 0.27849 0.27900 0.28027 0.28351 0.28571 Eigenvalues --- 0.29031 0.29155 0.30209 0.30280 0.30404 Eigenvalues --- 0.30542 0.30595 0.30634 0.30683 0.30748 Eigenvalues --- 0.30773 0.30844 0.30879 0.30935 0.30992 Eigenvalues --- 0.31046 0.31108 0.31168 0.31219 0.31257 Eigenvalues --- 0.31315 0.31473 0.31655 0.31715 0.31764 Eigenvalues --- 0.31826 0.31919 0.31935 0.31948 0.31963 Eigenvalues --- 0.32061 0.32641 0.33133 0.33427 0.33473 Eigenvalues --- 0.34618 0.36411 0.37041 0.37712 0.38219 Eigenvalues --- 0.38976 0.39143 0.40123 0.40620 0.40719 Eigenvalues --- 0.40825 0.41171 0.41499 0.41792 0.41989 Eigenvalues --- 0.42136 0.42576 0.42802 0.43154 0.43230 Eigenvalues --- 0.43321 0.43532 0.43886 0.44400 0.45189 Eigenvalues --- 0.45450 0.46186 0.47344 0.50852 0.51780 Eigenvalues --- 0.52566 0.52771 0.53059 0.53137 0.53437 Eigenvalues --- 0.53555 0.53851 0.54096 0.54142 0.54244 Eigenvalues --- 0.54359 0.54466 0.55776 0.63751 0.67735 Eigenvalues --- 0.79876 0.84107 0.88717 0.89614 0.90459 Eigenvalues --- 0.96744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-8.14571511D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.81D-07 SmlDif= 1.00D-05 RMS Error= 0.8593756211D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.26279 -0.06802 -0.36195 0.08569 0.08148 Iteration 1 RMS(Cart)= 0.00023943 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.56D-03 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53546 0.00000 0.00000 0.00000 0.00000 2.53546 R2 2.58814 0.00000 0.00001 0.00001 0.00002 2.58816 R3 2.84635 0.00000 -0.00001 0.00000 -0.00001 2.84634 R4 2.88437 -0.00001 -0.00001 -0.00001 -0.00002 2.88436 R5 2.07551 0.00000 -0.00001 0.00002 0.00001 2.07552 R6 2.71930 -0.00001 -0.00003 -0.00003 -0.00006 2.71924 R7 2.63780 0.00001 0.00004 0.00000 0.00004 2.63784 R8 2.91093 0.00000 0.00000 0.00001 0.00001 2.91094 R9 2.07306 0.00000 -0.00001 0.00000 0.00000 2.07306 R10 2.68672 0.00000 0.00002 0.00000 0.00002 2.68674 R11 2.83476 0.00000 0.00002 0.00001 0.00003 2.83478 R12 2.06997 0.00000 -0.00001 0.00000 -0.00001 2.06996 R13 2.70117 -0.00001 -0.00004 -0.00002 -0.00006 2.70111 R14 2.04882 0.00000 -0.00001 0.00000 -0.00001 2.04882 R15 2.71701 -0.00001 -0.00001 -0.00002 -0.00003 2.71698 R16 1.83363 0.00000 0.00000 0.00000 0.00000 1.83363 R17 1.83338 0.00000 0.00000 0.00000 0.00000 1.83339 R18 2.54811 0.00000 0.00000 0.00001 0.00002 2.54813 R19 2.28466 0.00000 -0.00001 0.00000 0.00000 2.28466 R20 2.72269 -0.00001 -0.00002 -0.00001 -0.00003 2.72266 R21 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 R22 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R23 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R24 2.88566 0.00000 0.00002 0.00000 0.00001 2.88567 R25 2.07359 0.00000 -0.00001 0.00001 0.00000 2.07359 R26 2.70555 -0.00001 -0.00001 -0.00002 -0.00002 2.70553 R27 2.89455 0.00000 0.00001 -0.00001 -0.00001 2.89454 R28 2.91732 0.00000 0.00000 0.00000 0.00000 2.91732 R29 2.06377 0.00000 0.00000 0.00000 -0.00001 2.06376 R30 2.65864 0.00000 0.00001 0.00000 0.00001 2.65866 R31 2.71576 0.00000 0.00000 -0.00001 -0.00001 2.71575 R32 2.90497 0.00000 0.00001 0.00000 0.00001 2.90498 R33 2.07574 0.00000 -0.00001 0.00001 0.00000 2.07574 R34 2.67937 -0.00001 -0.00001 0.00000 -0.00001 2.67936 R35 2.97523 0.00000 0.00000 -0.00001 -0.00001 2.97522 R36 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 R37 2.67861 0.00001 0.00002 0.00002 0.00003 2.67864 R38 2.06270 0.00000 0.00000 0.00001 0.00000 2.06270 R39 2.70681 0.00001 0.00001 0.00001 0.00002 2.70684 R40 1.85195 0.00000 0.00001 0.00000 0.00000 1.85196 R41 1.84144 0.00000 0.00001 0.00000 0.00000 1.84145 R42 2.52110 0.00000 0.00001 0.00000 0.00001 2.52111 R43 2.28786 0.00000 -0.00001 0.00001 0.00000 2.28786 R44 1.85773 0.00000 0.00000 0.00000 0.00001 1.85774 R45 2.89864 0.00000 -0.00001 -0.00001 -0.00001 2.89863 R46 2.07410 0.00000 -0.00001 0.00001 0.00000 2.07410 R47 2.70032 0.00001 0.00001 0.00001 0.00002 2.70033 R48 2.87632 0.00001 0.00000 0.00001 0.00001 2.87633 R49 2.92079 0.00000 0.00000 0.00000 0.00000 2.92079 R50 2.07065 0.00000 -0.00001 0.00000 0.00000 2.07065 R51 2.69131 0.00001 0.00001 0.00000 0.00001 2.69132 R52 2.64978 -0.00001 0.00001 -0.00001 -0.00001 2.64977 R53 2.90516 0.00000 0.00000 -0.00001 -0.00001 2.90515 R54 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 R55 2.67849 0.00000 -0.00001 0.00000 -0.00001 2.67849 R56 2.97816 0.00001 0.00003 0.00002 0.00005 2.97821 R57 2.06566 0.00000 -0.00001 0.00000 -0.00001 2.06565 R58 2.69822 0.00000 0.00000 0.00000 0.00000 2.69823 R59 2.05644 0.00000 -0.00001 0.00000 -0.00001 2.05643 R60 2.72184 0.00001 0.00002 0.00001 0.00003 2.72187 R61 1.84201 0.00000 0.00000 0.00000 0.00000 1.84201 R62 1.84790 0.00000 0.00001 0.00000 0.00001 1.84792 R63 2.52349 0.00000 -0.00001 0.00000 -0.00001 2.52348 R64 2.29576 0.00000 0.00000 0.00000 0.00000 2.29575 R65 2.73020 0.00000 0.00001 0.00000 0.00001 2.73021 R66 2.05824 0.00000 -0.00001 0.00000 0.00000 2.05824 R67 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R68 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R69 2.94377 0.00000 -0.00001 -0.00001 -0.00002 2.94375 R70 2.06780 0.00000 -0.00001 0.00001 0.00000 2.06780 R71 2.66476 0.00000 -0.00001 0.00000 0.00000 2.66476 R72 2.90147 0.00000 0.00001 0.00000 0.00001 2.90149 R73 2.93612 -0.00001 0.00000 -0.00002 -0.00002 2.93610 R74 2.06451 0.00000 -0.00001 0.00000 0.00000 2.06451 R75 2.73646 0.00000 0.00000 0.00000 0.00000 2.73646 R76 2.59930 0.00000 0.00000 -0.00001 -0.00001 2.59929 R77 2.90390 0.00000 0.00001 0.00001 0.00002 2.90392 R78 2.07721 0.00000 -0.00001 0.00001 0.00000 2.07720 R79 2.69186 0.00000 0.00001 0.00000 0.00001 2.69186 R80 2.89324 0.00000 0.00001 0.00000 0.00001 2.89325 R81 2.07130 0.00000 0.00000 0.00001 0.00001 2.07131 R82 2.67415 -0.00001 -0.00003 -0.00001 -0.00005 2.67410 R83 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 R84 1.84230 0.00000 0.00001 0.00000 0.00000 1.84230 R85 1.83596 0.00000 -0.00001 0.00000 -0.00001 1.83595 R86 1.84850 0.00000 0.00000 0.00000 0.00000 1.84850 R87 2.54694 0.00001 0.00003 0.00000 0.00003 2.54697 R88 2.28784 -0.00001 -0.00001 0.00000 -0.00001 2.28783 R89 2.72284 -0.00001 -0.00001 -0.00001 -0.00002 2.72283 R90 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R91 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R92 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 A1 2.17234 0.00000 0.00000 -0.00001 -0.00001 2.17233 A2 2.12503 -0.00001 -0.00001 -0.00001 -0.00003 2.12500 A3 1.98582 0.00000 0.00001 0.00002 0.00003 1.98585 A4 1.93448 0.00000 0.00000 0.00002 0.00002 1.93450 A5 1.94426 0.00000 0.00002 0.00000 0.00002 1.94428 A6 1.89688 0.00000 0.00001 -0.00001 0.00000 1.89688 A7 1.89402 0.00000 0.00001 0.00000 0.00002 1.89403 A8 1.93378 0.00000 -0.00005 0.00001 -0.00004 1.93373 A9 1.85929 0.00000 0.00001 -0.00001 0.00000 1.85929 A10 1.91430 0.00000 -0.00001 0.00002 0.00001 1.91431 A11 1.89088 0.00000 0.00000 0.00000 0.00001 1.89089 A12 1.92597 0.00000 0.00000 -0.00002 -0.00002 1.92595 A13 1.89205 0.00000 0.00002 0.00000 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-0.00001 -0.00004 -2.12578 D163 -0.08391 0.00000 -0.00003 0.00000 -0.00003 -0.08395 D164 2.01588 0.00000 -0.00002 0.00001 -0.00001 2.01586 D165 2.09016 0.00000 -0.00004 0.00002 -0.00002 2.09013 D166 -2.15121 0.00000 -0.00003 0.00002 -0.00001 -2.15122 D167 -0.05142 0.00000 -0.00002 0.00003 0.00001 -0.05141 D168 0.03066 0.00000 -0.00007 0.00003 -0.00004 0.03062 D169 2.07248 0.00000 -0.00006 0.00003 -0.00003 2.07245 D170 -2.11092 0.00000 -0.00005 0.00004 0.00000 -2.11092 D171 1.79783 0.00000 0.00011 0.00004 0.00015 1.79798 D172 -0.38973 0.00000 0.00013 0.00001 0.00014 -0.38959 D173 -2.46958 0.00000 0.00013 0.00002 0.00015 -2.46943 D174 2.74120 0.00000 -0.00006 -0.00002 -0.00008 2.74112 D175 -1.48311 0.00000 -0.00006 -0.00001 -0.00007 -1.48318 D176 0.66284 0.00000 -0.00006 -0.00002 -0.00008 0.66276 D177 3.10066 0.00000 0.00002 0.00002 0.00003 3.10069 D178 0.02028 0.00000 -0.00002 -0.00002 -0.00004 0.02024 D179 -3.13983 0.00000 -0.00003 -0.00002 -0.00006 -3.13988 D180 -1.05043 0.00000 -0.00004 -0.00002 -0.00006 -1.05049 D181 1.05835 0.00000 -0.00004 -0.00002 -0.00006 1.05829 D182 -2.55682 0.00000 -0.00006 -0.00002 -0.00008 -2.55689 D183 1.60833 0.00000 -0.00005 -0.00003 -0.00007 1.60826 D184 -0.49465 0.00000 -0.00006 -0.00002 -0.00009 -0.49474 D185 1.69004 0.00000 -0.00007 -0.00001 -0.00008 1.68996 D186 -0.42800 0.00000 -0.00006 -0.00002 -0.00008 -0.42807 D187 -2.53098 0.00000 -0.00008 -0.00001 -0.00009 -2.53107 D188 -0.51082 0.00000 -0.00008 0.00000 -0.00008 -0.51090 D189 -2.62887 0.00000 -0.00007 0.00000 -0.00007 -2.62894 D190 1.55134 0.00000 -0.00009 0.00000 -0.00009 1.55125 D191 -0.68797 0.00000 0.00004 0.00001 0.00004 -0.68793 D192 -2.74556 0.00000 0.00004 0.00001 0.00005 -2.74550 D193 1.48756 0.00000 0.00004 0.00002 0.00006 1.48762 D194 -1.43899 0.00000 -0.00007 -0.00005 -0.00012 -1.43911 D195 1.67318 0.00000 -0.00009 -0.00004 -0.00013 1.67305 D196 0.60566 0.00000 -0.00009 -0.00004 -0.00013 0.60553 D197 -2.56536 0.00000 -0.00011 -0.00002 -0.00014 -2.56550 D198 2.63265 0.00000 -0.00007 -0.00005 -0.00012 2.63252 D199 -0.53837 0.00000 -0.00010 -0.00004 -0.00013 -0.53850 D200 1.70408 0.00000 -0.00011 -0.00001 -0.00012 1.70396 D201 -0.39842 0.00000 -0.00011 -0.00003 -0.00014 -0.39856 D202 -2.47766 0.00000 -0.00010 -0.00002 -0.00012 -2.47778 D203 -0.37428 0.00000 -0.00010 -0.00003 -0.00013 -0.37442 D204 -2.47678 0.00000 -0.00011 -0.00005 -0.00016 -2.47693 D205 1.72716 0.00000 -0.00010 -0.00004 -0.00013 1.72703 D206 -2.47148 0.00000 -0.00012 -0.00002 -0.00014 -2.47162 D207 1.70921 0.00000 -0.00012 -0.00004 -0.00016 1.70904 D208 -0.37003 0.00000 -0.00011 -0.00003 -0.00014 -0.37018 D209 1.12978 0.00000 0.00005 0.00002 0.00007 1.12985 D210 -0.97764 0.00000 0.00006 0.00001 0.00007 -0.97757 D211 -3.01572 0.00000 0.00005 0.00001 0.00005 -3.01566 D212 0.60107 0.00000 0.00014 0.00012 0.00027 0.60133 D213 2.73760 0.00000 0.00013 0.00012 0.00025 2.73785 D214 -1.50541 0.00000 0.00015 0.00013 0.00027 -1.50514 D215 -0.68301 0.00000 0.00008 0.00002 0.00010 -0.68291 D216 1.32411 0.00000 0.00005 0.00000 0.00005 1.32416 D217 -2.95710 0.00000 0.00007 0.00001 0.00008 -2.95703 D218 1.41371 0.00000 0.00008 0.00003 0.00011 1.41382 D219 -2.86236 0.00000 0.00005 0.00001 0.00006 -2.86230 D220 -0.86039 0.00000 0.00007 0.00002 0.00009 -0.86030 D221 -2.77198 0.00000 0.00009 0.00004 0.00013 -2.77184 D222 -0.76486 0.00000 0.00006 0.00002 0.00008 -0.76477 D223 1.23712 0.00000 0.00008 0.00003 0.00011 1.23723 D224 -2.83274 0.00000 0.00016 0.00001 0.00017 -2.83258 D225 -0.71184 0.00000 0.00016 0.00000 0.00015 -0.71168 D226 1.38160 0.00000 0.00018 0.00001 0.00019 1.38179 D227 -0.95632 0.00000 0.00000 0.00000 0.00000 -0.95632 D228 1.10341 0.00000 0.00000 0.00001 0.00001 1.10343 D229 -3.08280 0.00000 0.00001 0.00002 0.00002 -3.08278 D230 -2.96864 0.00000 0.00003 0.00002 0.00006 -2.96858 D231 -0.90891 0.00000 0.00003 0.00003 0.00007 -0.90884 D232 1.18806 0.00000 0.00004 0.00004 0.00008 1.18814 D233 1.28033 0.00000 0.00002 0.00002 0.00004 1.28037 D234 -2.94312 0.00000 0.00002 0.00003 0.00005 -2.94307 D235 -0.84616 0.00000 0.00003 0.00003 0.00006 -0.84609 D236 1.13099 0.00000 0.00002 0.00001 0.00002 1.13101 D237 -1.09438 0.00000 0.00001 0.00000 0.00001 -1.09436 D238 -3.13650 0.00000 0.00002 0.00000 0.00002 -3.13648 D239 3.10645 0.00000 -0.00001 0.00002 0.00001 3.10646 D240 -0.00625 0.00000 0.00001 0.00001 0.00002 -0.00623 D241 3.12988 0.00000 0.00000 0.00011 0.00011 3.12999 D242 -1.06403 0.00000 0.00000 0.00011 0.00011 -1.06391 D243 1.04091 0.00000 0.00001 0.00011 0.00012 1.04103 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001565 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.827352D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3417 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3696 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5062 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5263 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0983 -DE/DX = 0.0 ! ! R6 R(2,10) 1.439 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5404 -DE/DX = 0.0 ! ! R9 R(3,6) 1.097 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4218 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5001 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4294 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0842 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4378 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9703 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9702 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3484 -DE/DX = 0.0 ! ! R19 R(16,18) 1.209 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4408 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0937 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0918 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0917 -DE/DX = 0.0 ! ! R24 R(23,27) 1.527 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0973 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4317 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5317 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5438 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0921 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4069 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4371 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5372 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0984 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4179 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5744 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0971 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4175 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0915 -DE/DX = 0.0 ! ! R39 R(34,46) 1.4324 -DE/DX = 0.0 ! ! R40 R(35,36) 0.98 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9744 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3341 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2107 -DE/DX = 0.0 ! ! R44 R(40,85) 0.9831 -DE/DX = 0.0 ! ! R45 R(42,46) 1.5339 -DE/DX = 0.0 ! ! R46 R(42,47) 1.0976 -DE/DX = 0.0 ! ! R47 R(42,52) 1.4289 -DE/DX = 0.0 ! ! R48 R(42,58) 1.5221 -DE/DX = 0.0 ! ! R49 R(43,44) 1.5456 -DE/DX = 0.0 ! ! R50 R(43,51) 1.0957 -DE/DX = 0.0 ! ! R51 R(43,52) 1.4242 -DE/DX = 0.0 ! ! R52 R(43,53) 1.4022 -DE/DX = 0.0 ! ! R53 R(44,45) 1.5373 -DE/DX = 0.0 ! ! R54 R(44,48) 1.0993 -DE/DX = 0.0 ! ! R55 R(44,54) 1.4174 -DE/DX = 0.0 ! ! R56 R(45,46) 1.576 -DE/DX = 0.0 ! ! R57 R(45,49) 1.0931 -DE/DX = 0.0 ! ! R58 R(45,56) 1.4278 -DE/DX = 0.0 ! ! R59 R(46,50) 1.0882 -DE/DX = 0.0 ! ! R60 R(53,69) 1.4403 -DE/DX = 0.0 ! ! R61 R(54,55) 0.9747 -DE/DX = 0.0 ! ! R62 R(56,57) 0.9779 -DE/DX = 0.0 ! ! R63 R(58,59) 1.3354 -DE/DX = 0.0 ! ! R64 R(58,60) 1.2149 -DE/DX = 0.0 ! ! R65 R(59,61) 1.4448 -DE/DX = 0.0 ! ! R66 R(61,62) 1.0892 -DE/DX = 0.0 ! ! R67 R(61,63) 1.0921 -DE/DX = 0.0 ! ! R68 R(61,64) 1.0921 -DE/DX = 0.0 ! ! R69 R(65,69) 1.5578 -DE/DX = 0.0 ! ! R70 R(65,70) 1.0942 -DE/DX = 0.0 ! ! R71 R(65,75) 1.4101 -DE/DX = 0.0 ! ! R72 R(65,82) 1.5354 -DE/DX = 0.0 ! ! R73 R(66,67) 1.5537 -DE/DX = 0.0 ! ! R74 R(66,74) 1.0925 -DE/DX = 0.0 ! ! R75 R(66,75) 1.4481 -DE/DX = 0.0 ! ! R76 R(66,76) 1.3755 -DE/DX = 0.0 ! ! R77 R(67,68) 1.5367 -DE/DX = 0.0 ! ! R78 R(67,71) 1.0992 -DE/DX = 0.0 ! ! R79 R(67,78) 1.4245 -DE/DX = 0.0 ! ! R80 R(68,69) 1.531 -DE/DX = 0.0 ! ! R81 R(68,72) 1.0961 -DE/DX = 0.0 ! ! R82 R(68,80) 1.4151 -DE/DX = 0.0 ! ! R83 R(69,73) 1.0968 -DE/DX = 0.0 ! ! R84 R(76,77) 0.9749 -DE/DX = 0.0 ! ! R85 R(78,79) 0.9715 -DE/DX = 0.0 ! ! R86 R(80,81) 0.9782 -DE/DX = 0.0 ! ! R87 R(82,83) 1.3478 -DE/DX = 0.0 ! ! R88 R(82,84) 1.2107 -DE/DX = 0.0 ! ! R89 R(83,86) 1.4409 -DE/DX = 0.0 ! ! R90 R(86,87) 1.0899 -DE/DX = 0.0 ! ! R91 R(86,88) 1.0935 -DE/DX = 0.0 ! ! R92 R(86,89) 1.0925 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.4657 -DE/DX = 0.0 ! ! A2 A(5,1,16) 121.7553 -DE/DX = 0.0 ! ! A3 A(10,1,16) 113.779 -DE/DX = 0.0 ! ! A4 A(3,2,9) 110.8375 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.398 -DE/DX = 0.0 ! ! A6 A(3,2,11) 108.6834 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.5191 -DE/DX = 0.0 ! ! A8 A(9,2,11) 110.7972 -DE/DX = 0.0 ! ! A9 A(10,2,11) 106.5298 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.6813 -DE/DX = 0.0 ! ! A11 A(2,3,6) 108.3393 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.3501 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.4066 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.9991 -DE/DX = 0.0 ! ! A15 A(6,3,12) 112.0293 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.7242 -DE/DX = 0.0 ! ! A17 A(3,4,7) 106.5362 -DE/DX = 0.0 ! ! A18 A(3,4,14) 111.0573 -DE/DX = 0.0 ! ! A19 A(5,4,7) 110.0411 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.4407 -DE/DX = 0.0 ! ! A21 A(7,4,14) 105.7559 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.9747 -DE/DX = 0.0 ! ! A23 A(1,5,8) 118.5627 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.4594 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.8997 -DE/DX = 0.0 ! ! A26 A(2,11,27) 116.4501 -DE/DX = 0.0 ! ! A27 A(3,12,13) 106.9346 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.8731 -DE/DX = 0.0 ! ! A29 A(1,16,17) 118.3199 -DE/DX = 0.0 ! ! A30 A(1,16,18) 121.4167 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.2633 -DE/DX = 0.0 ! ! A32 A(16,17,19) 122.0496 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.5417 -DE/DX = 0.0 ! ! A34 A(17,19,21) 105.3208 -DE/DX = 0.0 ! ! A35 A(17,19,22) 110.7928 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.532 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.5955 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.9768 -DE/DX = 0.0 ! ! A39 A(27,23,28) 107.262 -DE/DX = 0.0 ! ! A40 A(27,23,33) 110.97 -DE/DX = 0.0 ! ! A41 A(27,23,39) 112.8412 -DE/DX = 0.0 ! ! A42 A(28,23,33) 110.3463 -DE/DX = 0.0 ! ! A43 A(28,23,39) 107.5671 -DE/DX = 0.0 ! ! A44 A(33,23,39) 107.8071 -DE/DX = 0.0 ! ! A45 A(25,24,32) 108.5738 -DE/DX = 0.0 ! ! A46 A(25,24,33) 112.9847 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.5308 -DE/DX = 0.0 ! ! A48 A(32,24,33) 107.2045 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.1738 -DE/DX = 0.0 ! ! A50 A(33,24,34) 110.6886 -DE/DX = 0.0 ! ! A51 A(24,25,26) 109.2022 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.2594 -DE/DX = 0.0 ! ! A53 A(24,25,35) 113.4455 -DE/DX = 0.0 ! ! A54 A(26,25,29) 107.3204 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.4906 -DE/DX = 0.0 ! ! A56 A(29,25,35) 110.9401 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.6335 -DE/DX = 0.0 ! ! A58 A(25,26,30) 107.799 -DE/DX = 0.0 ! ! A59 A(25,26,37) 106.5165 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.7673 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.5157 -DE/DX = 0.0 ! ! A62 A(30,26,37) 110.5411 -DE/DX = 0.0 ! ! A63 A(11,27,23) 108.9419 -DE/DX = 0.0 ! ! A64 A(11,27,26) 109.3257 -DE/DX = 0.0 ! ! A65 A(11,27,31) 109.3128 -DE/DX = 0.0 ! ! A66 A(23,27,26) 110.4164 -DE/DX = 0.0 ! ! A67 A(23,27,31) 108.6594 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.1593 -DE/DX = 0.0 ! ! A69 A(23,33,24) 117.352 -DE/DX = 0.0 ! ! A70 A(24,34,46) 119.6755 -DE/DX = 0.0 ! ! A71 A(25,35,36) 107.1057 -DE/DX = 0.0 ! ! A72 A(26,37,38) 105.911 -DE/DX = 0.0 ! ! A73 A(23,39,40) 116.176 -DE/DX = 0.0 ! ! A74 A(23,39,41) 120.9746 -DE/DX = 0.0 ! ! A75 A(40,39,41) 122.7843 -DE/DX = 0.0 ! ! A76 A(39,40,85) 111.6354 -DE/DX = 0.0 ! ! A77 A(46,42,47) 108.4574 -DE/DX = 0.0 ! ! A78 A(46,42,52) 108.4299 -DE/DX = 0.0 ! ! A79 A(46,42,58) 112.1869 -DE/DX = 0.0 ! ! A80 A(47,42,52) 110.3872 -DE/DX = 0.0 ! ! A81 A(47,42,58) 106.7287 -DE/DX = 0.0 ! ! A82 A(52,42,58) 110.6278 -DE/DX = 0.0 ! ! A83 A(44,43,51) 111.1312 -DE/DX = 0.0 ! ! A84 A(44,43,52) 112.9308 -DE/DX = 0.0 ! ! A85 A(44,43,53) 106.0818 -DE/DX = 0.0 ! ! A86 A(51,43,52) 104.9039 -DE/DX = 0.0 ! ! A87 A(51,43,53) 110.3981 -DE/DX = 0.0 ! ! A88 A(52,43,53) 111.4881 -DE/DX = 0.0 ! ! A89 A(43,44,45) 112.1728 -DE/DX = 0.0 ! ! A90 A(43,44,48) 107.5444 -DE/DX = 0.0 ! ! A91 A(43,44,54) 111.7468 -DE/DX = 0.0 ! ! A92 A(45,44,48) 107.7087 -DE/DX = 0.0 ! ! A93 A(45,44,54) 106.5782 -DE/DX = 0.0 ! ! A94 A(48,44,54) 111.0561 -DE/DX = 0.0 ! ! A95 A(44,45,46) 112.9793 -DE/DX = 0.0 ! ! A96 A(44,45,49) 106.5445 -DE/DX = 0.0 ! ! A97 A(44,45,56) 109.8572 -DE/DX = 0.0 ! ! A98 A(46,45,49) 109.3125 -DE/DX = 0.0 ! ! A99 A(46,45,56) 110.5227 -DE/DX = 0.0 ! ! A100 A(49,45,56) 107.3976 -DE/DX = 0.0 ! ! A101 A(34,46,42) 106.9772 -DE/DX = 0.0 ! ! A102 A(34,46,45) 109.7548 -DE/DX = 0.0 ! ! A103 A(34,46,50) 110.7605 -DE/DX = 0.0 ! ! A104 A(42,46,45) 109.2233 -DE/DX = 0.0 ! ! A105 A(42,46,50) 109.1303 -DE/DX = 0.0 ! ! A106 A(45,46,50) 110.8998 -DE/DX = 0.0 ! ! A107 A(42,52,43) 114.4214 -DE/DX = 0.0 ! ! A108 A(43,53,69) 118.7416 -DE/DX = 0.0 ! ! A109 A(44,54,55) 107.544 -DE/DX = 0.0 ! ! A110 A(45,56,57) 105.3026 -DE/DX = 0.0 ! ! A111 A(42,58,59) 113.0891 -DE/DX = 0.0 ! ! A112 A(42,58,60) 122.6989 -DE/DX = 0.0 ! ! A113 A(59,58,60) 124.1149 -DE/DX = 0.0 ! ! A114 A(58,59,61) 115.8221 -DE/DX = 0.0 ! ! A115 A(59,61,62) 105.1459 -DE/DX = 0.0 ! ! A116 A(59,61,63) 110.1823 -DE/DX = 0.0 ! ! A117 A(59,61,64) 110.0586 -DE/DX = 0.0 ! ! A118 A(62,61,63) 111.0345 -DE/DX = 0.0 ! ! A119 A(62,61,64) 110.8763 -DE/DX = 0.0 ! ! A120 A(63,61,64) 109.4775 -DE/DX = 0.0 ! ! A121 A(69,65,70) 107.8316 -DE/DX = 0.0 ! ! A122 A(69,65,75) 113.2905 -DE/DX = 0.0 ! ! A123 A(69,65,82) 109.5095 -DE/DX = 0.0 ! ! A124 A(70,65,75) 105.7494 -DE/DX = 0.0 ! ! A125 A(70,65,82) 107.9545 -DE/DX = 0.0 ! ! A126 A(75,65,82) 112.2143 -DE/DX = 0.0 ! ! A127 A(67,66,74) 110.8481 -DE/DX = 0.0 ! ! A128 A(67,66,75) 109.2623 -DE/DX = 0.0 ! ! A129 A(67,66,76) 112.1699 -DE/DX = 0.0 ! ! A130 A(74,66,75) 108.1431 -DE/DX = 0.0 ! ! A131 A(74,66,76) 107.9568 -DE/DX = 0.0 ! ! A132 A(75,66,76) 108.3456 -DE/DX = 0.0 ! ! A133 A(66,67,68) 111.2957 -DE/DX = 0.0 ! ! A134 A(66,67,71) 108.745 -DE/DX = 0.0 ! ! A135 A(66,67,78) 108.2881 -DE/DX = 0.0 ! ! A136 A(68,67,71) 109.3058 -DE/DX = 0.0 ! ! A137 A(68,67,78) 109.497 -DE/DX = 0.0 ! ! A138 A(71,67,78) 109.6866 -DE/DX = 0.0 ! ! A139 A(67,68,69) 110.4245 -DE/DX = 0.0 ! ! A140 A(67,68,72) 106.6849 -DE/DX = 0.0 ! ! A141 A(67,68,80) 111.7267 -DE/DX = 0.0 ! ! A142 A(69,68,72) 106.2109 -DE/DX = 0.0 ! ! A143 A(69,68,80) 115.7115 -DE/DX = 0.0 ! ! A144 A(72,68,80) 105.4039 -DE/DX = 0.0 ! ! A145 A(53,69,65) 107.4108 -DE/DX = 0.0 ! ! A146 A(53,69,68) 112.6343 -DE/DX = 0.0 ! ! A147 A(53,69,73) 108.6608 -DE/DX = 0.0 ! ! A148 A(65,69,68) 107.3273 -DE/DX = 0.0 ! ! A149 A(65,69,73) 110.0998 -DE/DX = 0.0 ! ! A150 A(68,69,73) 110.6426 -DE/DX = 0.0 ! ! A151 A(65,75,66) 115.4209 -DE/DX = 0.0 ! ! A152 A(66,76,77) 106.6295 -DE/DX = 0.0 ! ! A153 A(67,78,79) 106.5401 -DE/DX = 0.0 ! ! A154 A(68,80,81) 108.1805 -DE/DX = 0.0 ! ! A155 A(65,82,83) 109.9982 -DE/DX = 0.0 ! ! A156 A(65,82,84) 125.7315 -DE/DX = 0.0 ! ! A157 A(83,82,84) 124.2474 -DE/DX = 0.0 ! ! A158 A(82,83,86) 115.5177 -DE/DX = 0.0 ! ! A159 A(83,86,87) 105.5487 -DE/DX = 0.0 ! ! A160 A(83,86,88) 110.5077 -DE/DX = 0.0 ! ! A161 A(83,86,89) 110.3066 -DE/DX = 0.0 ! ! A162 A(87,86,88) 110.6868 -DE/DX = 0.0 ! ! A163 A(87,86,89) 110.762 -DE/DX = 0.0 ! ! A164 A(88,86,89) 109.0031 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -3.4414 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) 177.2096 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 176.6253 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -2.7237 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -13.0559 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 166.8821 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) -135.8718 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) 44.2543 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) 44.1882 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) -135.6856 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 61.9792 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -56.1758 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) -179.1597 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -58.9618 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -177.1168 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 59.8993 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -176.0322 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 65.8128 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -57.1711 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 44.3852 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -77.9029 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 162.7563 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -168.477 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -46.4638 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 71.3839 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 41.8325 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 161.4721 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -83.83 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 159.9457 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -80.4146 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 34.2832 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -78.4689 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 41.1707 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 155.8686 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 67.417 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -172.702 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -53.3866 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -12.6 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 166.7433 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -130.1125 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 49.2308 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 112.2822 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -68.3745 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 90.4809 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) -34.2183 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -154.3354 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 129.1756 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -110.0812 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 10.5751 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) 18.5649 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) -161.5597 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 27.7889 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 146.5285 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -94.5943 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -165.3613 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 74.5672 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -46.352 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 74.0405 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -46.031 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -166.9501 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -47.0776 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -167.1491 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 71.9318 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 60.0946 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -58.6603 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) -175.8679 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 144.278 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -38.5758 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -97.6168 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 79.5294 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 21.3787 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -161.475 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 72.7791 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -43.218 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -166.0831 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -46.0027 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -161.9998 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 75.1351 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -173.1065 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 70.8964 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -51.9687 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) -11.2438 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -130.8172 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 117.3463 -DE/DX = 0.0 ! ! D85 D(25,24,34,46) 85.3186 -DE/DX = 0.0 ! ! D86 D(32,24,34,46) -157.3762 -DE/DX = 0.0 ! ! D87 D(33,24,34,46) -42.9758 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 54.9003 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 174.2956 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -67.0466 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 170.8584 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -69.7463 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 48.9116 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -69.2054 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 50.1899 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 168.8478 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 79.0733 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -159.39 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -41.7388 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -129.5005 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) -9.6601 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 110.3608 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 111.6788 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -128.4808 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) -8.4599 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) -10.4818 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 109.3586 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -130.6205 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 142.8878 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) 20.8663 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -100.2663 -DE/DX = 0.0 ! ! D112 D(24,34,46,42) 131.5418 -DE/DX = 0.0 ! ! D113 D(24,34,46,45) -110.0715 -DE/DX = 0.0 ! ! D114 D(24,34,46,50) 12.7143 -DE/DX = 0.0 ! ! D115 D(23,39,40,85) -2.9478 -DE/DX = 0.0 ! ! D116 D(41,39,40,85) 179.9626 -DE/DX = 0.0 ! ! D117 D(47,42,46,34) -173.46 -DE/DX = 0.0 ! ! D118 D(47,42,46,45) 67.8077 -DE/DX = 0.0 ! ! D119 D(47,42,46,50) -53.5805 -DE/DX = 0.0 ! ! D120 D(52,42,46,34) 66.6503 -DE/DX = 0.0 ! ! D121 D(52,42,46,45) -52.082 -DE/DX = 0.0 ! ! D122 D(52,42,46,50) -173.4703 -DE/DX = 0.0 ! ! D123 D(58,42,46,34) -55.8251 -DE/DX = 0.0 ! ! D124 D(58,42,46,45) -174.5574 -DE/DX = 0.0 ! ! D125 D(58,42,46,50) 64.0543 -DE/DX = 0.0 ! ! D126 D(46,42,52,43) 71.1787 -DE/DX = 0.0 ! ! D127 D(47,42,52,43) -47.4976 -DE/DX = 0.0 ! ! D128 D(58,42,52,43) -165.4027 -DE/DX = 0.0 ! ! D129 D(46,42,58,59) 135.8445 -DE/DX = 0.0 ! ! D130 D(46,42,58,60) -47.6058 -DE/DX = 0.0 ! ! D131 D(47,42,58,59) -105.4961 -DE/DX = 0.0 ! ! D132 D(47,42,58,60) 71.0537 -DE/DX = 0.0 ! ! D133 D(52,42,58,59) 14.6241 -DE/DX = 0.0 ! ! D134 D(52,42,58,60) -168.8261 -DE/DX = 0.0 ! ! D135 D(51,43,44,45) 83.3468 -DE/DX = 0.0 ! ! D136 D(51,43,44,48) -34.9042 -DE/DX = 0.0 ! ! D137 D(51,43,44,54) -157.0309 -DE/DX = 0.0 ! ! D138 D(52,43,44,45) -34.228 -DE/DX = 0.0 ! ! D139 D(52,43,44,48) -152.479 -DE/DX = 0.0 ! ! D140 D(52,43,44,54) 85.3943 -DE/DX = 0.0 ! ! D141 D(53,43,44,45) -156.6329 -DE/DX = 0.0 ! ! D142 D(53,43,44,48) 85.1161 -DE/DX = 0.0 ! ! D143 D(53,43,44,54) -37.0106 -DE/DX = 0.0 ! ! D144 D(44,43,52,42) -24.7311 -DE/DX = 0.0 ! ! D145 D(51,43,52,42) -145.9065 -DE/DX = 0.0 ! ! D146 D(53,43,52,42) 94.5956 -DE/DX = 0.0 ! ! D147 D(44,43,53,69) -152.9304 -DE/DX = 0.0 ! ! D148 D(51,43,53,69) -32.4336 -DE/DX = 0.0 ! ! D149 D(52,43,53,69) 83.7528 -DE/DX = 0.0 ! ! D150 D(43,44,45,46) 47.7256 -DE/DX = 0.0 ! ! D151 D(43,44,45,49) 167.7725 -DE/DX = 0.0 ! ! D152 D(43,44,45,56) -76.1929 -DE/DX = 0.0 ! ! D153 D(48,44,45,46) 165.8793 -DE/DX = 0.0 ! ! D154 D(48,44,45,49) -74.0738 -DE/DX = 0.0 ! ! D155 D(48,44,45,56) 41.9608 -DE/DX = 0.0 ! ! D156 D(54,44,45,46) -74.8742 -DE/DX = 0.0 ! ! D157 D(54,44,45,49) 45.1727 -DE/DX = 0.0 ! ! D158 D(54,44,45,56) 161.2073 -DE/DX = 0.0 ! ! D159 D(43,44,54,55) 48.7291 -DE/DX = 0.0 ! ! D160 D(45,44,54,55) 171.5961 -DE/DX = 0.0 ! ! D161 D(48,44,54,55) -71.3591 -DE/DX = 0.0 ! ! D162 D(44,45,46,34) -121.7955 -DE/DX = 0.0 ! ! D163 D(44,45,46,42) -4.8079 -DE/DX = 0.0 ! ! D164 D(44,45,46,50) 115.5011 -DE/DX = 0.0 ! ! D165 D(49,45,46,34) 119.7572 -DE/DX = 0.0 ! ! D166 D(49,45,46,42) -123.2553 -DE/DX = 0.0 ! ! D167 D(49,45,46,50) -2.9462 -DE/DX = 0.0 ! ! D168 D(56,45,46,34) 1.7566 -DE/DX = 0.0 ! ! D169 D(56,45,46,42) 118.7441 -DE/DX = 0.0 ! ! D170 D(56,45,46,50) -120.9468 -DE/DX = 0.0 ! ! D171 D(44,45,56,57) 103.0081 -DE/DX = 0.0 ! ! D172 D(46,45,56,57) -22.3299 -DE/DX = 0.0 ! ! D173 D(49,45,56,57) -141.4967 -DE/DX = 0.0 ! ! D174 D(43,53,69,65) 157.0592 -DE/DX = 0.0 ! ! D175 D(43,53,69,68) -84.9759 -DE/DX = 0.0 ! ! D176 D(43,53,69,73) 37.9781 -DE/DX = 0.0 ! ! D177 D(42,58,59,61) 177.6547 -DE/DX = 0.0 ! ! D178 D(60,58,59,61) 1.1617 -DE/DX = 0.0 ! ! D179 D(58,59,61,62) -179.8988 -DE/DX = 0.0 ! ! D180 D(58,59,61,63) -60.185 -DE/DX = 0.0 ! ! D181 D(58,59,61,64) 60.639 -DE/DX = 0.0 ! ! D182 D(70,65,69,53) -146.4948 -DE/DX = 0.0 ! ! D183 D(70,65,69,68) 92.1504 -DE/DX = 0.0 ! ! D184 D(70,65,69,73) -28.3415 -DE/DX = 0.0 ! ! D185 D(75,65,69,53) 96.8324 -DE/DX = 0.0 ! ! D186 D(75,65,69,68) -24.5224 -DE/DX = 0.0 ! ! D187 D(75,65,69,73) -145.0143 -DE/DX = 0.0 ! ! D188 D(82,65,69,53) -29.2681 -DE/DX = 0.0 ! ! D189 D(82,65,69,68) -150.6229 -DE/DX = 0.0 ! ! D190 D(82,65,69,73) 88.8852 -DE/DX = 0.0 ! ! D191 D(69,65,75,66) -39.4177 -DE/DX = 0.0 ! ! D192 D(70,65,75,66) -157.3088 -DE/DX = 0.0 ! ! D193 D(82,65,75,66) 85.2308 -DE/DX = 0.0 ! ! D194 D(69,65,82,83) -82.4479 -DE/DX = 0.0 ! ! D195 D(69,65,82,84) 95.8663 -DE/DX = 0.0 ! ! D196 D(70,65,82,83) 34.7015 -DE/DX = 0.0 ! ! D197 D(70,65,82,84) -146.9843 -DE/DX = 0.0 ! ! D198 D(75,65,82,83) 150.8395 -DE/DX = 0.0 ! ! D199 D(75,65,82,84) -30.8463 -DE/DX = 0.0 ! ! D200 D(74,66,67,68) 97.6364 -DE/DX = 0.0 ! ! D201 D(74,66,67,71) -22.8276 -DE/DX = 0.0 ! ! D202 D(74,66,67,78) -141.9595 -DE/DX = 0.0 ! ! D203 D(75,66,67,68) -21.4449 -DE/DX = 0.0 ! ! D204 D(75,66,67,71) -141.9089 -DE/DX = 0.0 ! ! D205 D(75,66,67,78) 98.9592 -DE/DX = 0.0 ! ! D206 D(76,66,67,68) -141.6056 -DE/DX = 0.0 ! ! D207 D(76,66,67,71) 97.9305 -DE/DX = 0.0 ! ! D208 D(76,66,67,78) -21.2014 -DE/DX = 0.0 ! ! D209 D(67,66,75,65) 64.7314 -DE/DX = 0.0 ! ! D210 D(74,66,75,65) -56.0146 -DE/DX = 0.0 ! ! D211 D(76,66,75,65) -172.7879 -DE/DX = 0.0 ! ! D212 D(67,66,76,77) 34.4385 -DE/DX = 0.0 ! ! D213 D(74,66,76,77) 156.8529 -DE/DX = 0.0 ! ! D214 D(75,66,76,77) -86.2537 -DE/DX = 0.0 ! ! D215 D(66,67,68,69) -39.1336 -DE/DX = 0.0 ! ! D216 D(66,67,68,72) 75.8658 -DE/DX = 0.0 ! ! D217 D(66,67,68,80) -169.4296 -DE/DX = 0.0 ! ! D218 D(71,67,68,69) 80.9994 -DE/DX = 0.0 ! ! D219 D(71,67,68,72) -164.0012 -DE/DX = 0.0 ! ! D220 D(71,67,68,80) -49.2966 -DE/DX = 0.0 ! ! D221 D(78,67,68,69) -158.8225 -DE/DX = 0.0 ! ! D222 D(78,67,68,72) -43.823 -DE/DX = 0.0 ! ! D223 D(78,67,68,80) 70.8815 -DE/DX = 0.0 ! ! D224 D(66,67,78,79) -162.3041 -DE/DX = 0.0 ! ! D225 D(68,67,78,79) -40.7852 -DE/DX = 0.0 ! ! D226 D(71,67,78,79) 79.1601 -DE/DX = 0.0 ! ! D227 D(67,68,69,53) -54.7931 -DE/DX = 0.0 ! ! D228 D(67,68,69,65) 63.221 -DE/DX = 0.0 ! ! D229 D(67,68,69,73) -176.6317 -DE/DX = 0.0 ! ! D230 D(72,68,69,53) -170.0905 -DE/DX = 0.0 ! ! D231 D(72,68,69,65) -52.0764 -DE/DX = 0.0 ! ! D232 D(72,68,69,73) 68.0708 -DE/DX = 0.0 ! ! D233 D(80,68,69,53) 73.3574 -DE/DX = 0.0 ! ! D234 D(80,68,69,65) -168.6285 -DE/DX = 0.0 ! ! D235 D(80,68,69,73) -48.4813 -DE/DX = 0.0 ! ! D236 D(67,68,80,81) 64.8008 -DE/DX = 0.0 ! ! D237 D(69,68,80,81) -62.7033 -DE/DX = 0.0 ! ! D238 D(72,68,80,81) -179.7082 -DE/DX = 0.0 ! ! D239 D(65,82,83,86) 177.9863 -DE/DX = 0.0 ! ! D240 D(84,82,83,86) -0.3582 -DE/DX = 0.0 ! ! D241 D(82,83,86,87) 179.3289 -DE/DX = 0.0 ! ! D242 D(82,83,86,88) -60.9643 -DE/DX = 0.0 ! ! D243 D(82,83,86,89) 59.6395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 14 3.025 Angstoms. Leave Link 103 at Thu Mar 27 08:46:18 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 7.850049 -0.593711 0.254081 2 6 0 5.820992 0.574337 0.686222 3 6 0 6.520591 1.855093 0.239061 4 6 0 7.982531 1.844202 0.724286 5 6 0 8.592941 0.486387 0.539888 6 1 0 6.008400 2.707764 0.701728 7 1 0 8.518035 2.582102 0.117165 8 1 0 9.667025 0.368146 0.628377 9 1 0 5.796548 0.504678 1.782053 10 8 0 6.483133 -0.593734 0.168651 11 8 0 4.528165 0.563909 0.159980 12 8 0 6.529302 1.944162 -1.179871 13 1 0 5.608838 2.067645 -1.460966 14 8 0 8.079462 2.307419 2.073065 15 1 0 7.999734 1.537974 2.658604 16 6 0 8.474691 -1.939847 -0.003694 17 8 0 8.017594 -2.668903 -1.041833 18 8 0 9.362386 -2.367253 0.697005 19 6 0 7.264608 -2.077673 -2.118553 20 1 0 7.523084 -1.024185 -2.258201 21 1 0 7.543256 -2.643138 -3.009925 22 1 0 6.191932 -2.170674 -1.938055 23 6 0 2.332748 0.240912 1.108768 24 6 0 1.139018 -0.416817 -0.896851 25 6 0 1.845110 -1.760070 -0.613363 26 6 0 3.351448 -1.511436 -0.433796 27 6 0 3.633313 -0.434385 0.679456 28 1 0 1.784023 -0.476054 1.732404 29 1 0 1.721448 -2.388032 -1.506072 30 1 0 3.814303 -2.459501 -0.132925 31 1 0 4.086769 -0.906167 1.553094 32 1 0 1.386626 -0.101240 -1.912618 33 8 0 1.548379 0.612740 -0.029794 34 8 0 -0.294337 -0.516839 -0.925185 35 8 0 1.357486 -2.420809 0.542481 36 1 0 0.518096 -2.859709 0.291063 37 8 0 3.844544 -1.095745 -1.696036 38 1 0 4.519041 -0.417723 -1.509242 39 6 0 2.565871 1.500517 1.948555 40 8 0 1.703353 2.500876 1.760962 41 8 0 3.454797 1.546573 2.769193 42 6 0 -2.170863 0.574308 0.062584 43 6 0 -3.853942 -1.069352 -0.404933 44 6 0 -3.183722 -1.806538 0.776712 45 6 0 -1.652126 -1.837558 0.647556 46 6 0 -1.035578 -0.430089 0.297419 47 1 0 -2.683534 0.748718 1.017261 48 1 0 -3.541418 -2.845901 0.764606 49 1 0 -1.264982 -2.171596 1.613683 50 1 0 -0.403435 -0.070894 1.107107 51 1 0 -3.979604 -1.735406 -1.265878 52 8 0 -3.075302 0.018299 -0.893830 53 8 0 -5.102377 -0.637016 0.064825 54 8 0 -3.472487 -1.183007 2.016405 55 1 0 -4.435040 -1.033735 2.053061 56 8 0 -1.267040 -2.808840 -0.325606 57 1 0 -1.035638 -2.295473 -1.125066 58 6 0 -1.654125 1.925579 -0.410479 59 8 0 -2.365285 2.434024 -1.419916 60 8 0 -0.729807 2.500297 0.129175 61 6 0 -1.957836 3.741177 -1.881070 62 1 0 -2.644215 3.983858 -2.691187 63 1 0 -2.036153 4.468213 -1.069905 64 1 0 -0.927382 3.706940 -2.241161 65 6 0 -7.513627 -0.563909 -0.091684 66 6 0 -7.077813 1.677262 0.699310 67 6 0 -6.144092 2.029786 -0.491469 68 6 0 -6.146557 0.916861 -1.551076 69 6 0 -6.174429 -0.459236 -0.880515 70 1 0 -8.256150 -1.022924 -0.751467 71 1 0 -5.122123 2.166603 -0.110518 72 1 0 -7.090111 1.008302 -2.101305 73 1 0 -6.115985 -1.256503 -1.631401 74 1 0 -6.506706 1.255118 1.529474 75 8 0 -8.046804 0.690253 0.270615 76 8 0 -7.758298 2.776722 1.168464 77 1 0 -7.945288 3.340050 0.395075 78 8 0 -6.604763 3.244175 -1.076413 79 1 0 -6.204826 3.294529 -1.960393 80 8 0 -5.128929 1.109407 -2.515369 81 1 0 -4.263705 1.031023 -2.065828 82 6 0 -7.323642 -1.486159 1.121080 83 8 0 -7.441948 -2.774527 0.743419 84 8 0 -7.071748 -1.127343 2.249589 85 1 0 1.051822 2.290227 1.055584 86 6 0 -7.238907 -3.748121 1.786006 87 1 0 -7.382488 -4.718647 1.311411 88 1 0 -6.228924 -3.664607 2.196735 89 1 0 -7.963347 -3.599259 2.590069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387393 0.0216812 0.0204182 Leave Link 202 at Thu Mar 27 08:46:18 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 -- -19.23426 -19.21640 -19.20654 -19.20557 -19.20456 Alpha occ. eigenvalues -- -19.20294 -19.20099 -19.19856 -19.19306 -19.19276 Alpha occ. eigenvalues -- -19.19244 -19.17750 -19.17546 -19.16953 -19.16936 Alpha occ. eigenvalues -- -19.16791 -19.16521 -19.16312 -19.16038 -19.15871 Alpha occ. eigenvalues -- -19.15619 -19.15291 -19.14031 -19.13673 -10.35697 Alpha occ. eigenvalues -- -10.33479 -10.32844 -10.32688 -10.32422 -10.31825 Alpha occ. eigenvalues -- -10.31652 -10.28920 -10.28775 -10.28481 -10.27859 Alpha occ. eigenvalues -- -10.27754 -10.27741 -10.27572 -10.27414 -10.27278 Alpha occ. eigenvalues -- -10.27262 -10.26921 -10.26561 -10.26472 -10.25987 Alpha occ. eigenvalues -- -10.25810 -10.25522 -10.25375 -10.25176 -10.24317 Alpha occ. eigenvalues -- -10.20170 -1.14591 -1.12641 -1.12560 -1.11988 Alpha occ. eigenvalues -- -1.11523 -1.10061 -1.09893 -1.08008 -1.07323 Alpha occ. eigenvalues -- -1.06555 -1.06130 -1.05462 -1.04859 -1.04635 Alpha occ. eigenvalues -- -1.04629 -1.04208 -1.04110 -1.03584 -1.03410 Alpha occ. eigenvalues -- -1.02803 -1.02690 -1.02149 -1.01902 -1.01165 Alpha occ. eigenvalues -- -0.83646 -0.82456 -0.81915 -0.80725 -0.79450 Alpha occ. eigenvalues -- -0.78809 -0.78139 -0.77833 -0.75760 -0.74227 Alpha occ. eigenvalues -- -0.72923 -0.70420 -0.70396 -0.70208 -0.67857 Alpha occ. eigenvalues -- -0.67340 -0.67220 -0.66233 -0.65234 -0.62558 Alpha occ. eigenvalues -- -0.61636 -0.61382 -0.60843 -0.60200 -0.58664 Alpha occ. eigenvalues -- -0.58519 -0.58244 -0.57993 -0.57342 -0.57016 Alpha occ. eigenvalues -- -0.56713 -0.56094 -0.55409 -0.55188 -0.54988 Alpha occ. eigenvalues -- -0.54241 -0.53994 -0.53614 -0.53040 -0.52504 Alpha occ. eigenvalues -- -0.52176 -0.51613 -0.51506 -0.51245 -0.50914 Alpha occ. eigenvalues -- -0.50630 -0.50568 -0.50441 -0.49859 -0.49536 Alpha occ. eigenvalues -- -0.49514 -0.49097 -0.48346 -0.48025 -0.47638 Alpha occ. eigenvalues -- -0.47236 -0.46804 -0.46618 -0.46397 -0.46018 Alpha occ. eigenvalues -- -0.45590 -0.45072 -0.45001 -0.44700 -0.44237 Alpha occ. eigenvalues -- -0.43935 -0.43640 -0.43099 -0.42986 -0.42706 Alpha occ. eigenvalues -- -0.42536 -0.42246 -0.42166 -0.41964 -0.41518 Alpha occ. eigenvalues -- -0.40746 -0.40286 -0.39977 -0.39587 -0.38914 Alpha occ. eigenvalues -- -0.38724 -0.38364 -0.38208 -0.38073 -0.37889 Alpha occ. eigenvalues -- -0.37620 -0.37515 -0.37320 -0.36300 -0.36190 Alpha occ. eigenvalues -- -0.35889 -0.35867 -0.35502 -0.35391 -0.34901 Alpha occ. eigenvalues -- -0.34380 -0.33923 -0.33630 -0.33486 -0.33243 Alpha occ. eigenvalues -- -0.33052 -0.32520 -0.32017 -0.31789 -0.31451 Alpha occ. eigenvalues -- -0.31020 -0.30835 -0.30625 -0.30557 -0.29965 Alpha occ. eigenvalues -- -0.29640 -0.29615 -0.29138 -0.28735 -0.28383 Alpha occ. eigenvalues -- -0.28062 -0.27814 -0.27411 -0.27129 -0.26451 Alpha occ. eigenvalues -- -0.24574 Alpha virt. eigenvalues -- -0.03590 -0.02823 -0.01352 -0.00012 0.02487 Alpha virt. eigenvalues -- 0.03595 0.03770 0.03857 0.05459 0.06120 Alpha virt. eigenvalues -- 0.06558 0.06954 0.07612 0.07724 0.07982 Alpha virt. eigenvalues -- 0.08277 0.08548 0.09260 0.09669 0.09859 Alpha virt. eigenvalues -- 0.10050 0.10247 0.10674 0.11334 0.11664 Alpha virt. eigenvalues -- 0.12055 0.12254 0.12308 0.12540 0.12829 Alpha virt. eigenvalues -- 0.13087 0.13227 0.13475 0.13749 0.14097 Alpha virt. eigenvalues -- 0.14257 0.14359 0.14470 0.14637 0.14920 Alpha virt. eigenvalues -- 0.15046 0.15357 0.15491 0.15660 0.15729 Alpha virt. eigenvalues -- 0.15891 0.16352 0.16772 0.17139 0.17220 Alpha virt. eigenvalues -- 0.17523 0.17756 0.17987 0.18373 0.18941 Alpha virt. eigenvalues -- 0.19267 0.19456 0.19527 0.19632 0.20320 Alpha virt. eigenvalues -- 0.20596 0.20792 0.21106 0.21532 0.21619 Alpha virt. eigenvalues -- 0.22040 0.22440 0.23253 0.23534 0.24067 Alpha virt. eigenvalues -- 0.24320 0.24784 0.25134 0.25852 0.25971 Alpha virt. eigenvalues -- 0.26454 0.26523 0.28144 0.28689 0.29665 Alpha virt. eigenvalues -- 0.30200 0.30646 0.30748 0.31158 0.31318 Alpha virt. eigenvalues -- 0.32607 0.32973 0.33587 0.34191 0.35729 Alpha virt. eigenvalues -- 0.35970 0.36355 0.38228 0.38923 0.39213 Alpha virt. eigenvalues -- 0.40522 0.42824 0.46136 0.47738 0.47986 Alpha virt. eigenvalues -- 0.48450 0.48662 0.49249 0.49401 0.49585 Alpha virt. eigenvalues -- 0.50246 0.50661 0.51199 0.51307 0.51684 Alpha virt. eigenvalues -- 0.52237 0.52510 0.52804 0.53214 0.53385 Alpha virt. eigenvalues -- 0.53554 0.54399 0.54618 0.54965 0.55221 Alpha virt. eigenvalues -- 0.55964 0.56420 0.56768 0.56837 0.57101 Alpha virt. eigenvalues -- 0.57454 0.57607 0.57793 0.58054 0.58162 Alpha virt. eigenvalues -- 0.58456 0.58762 0.59616 0.59776 0.60320 Alpha virt. eigenvalues -- 0.60653 0.60906 0.61026 0.61208 0.61806 Alpha virt. eigenvalues -- 0.62093 0.62627 0.62791 0.63301 0.63560 Alpha virt. eigenvalues -- 0.64206 0.65059 0.65119 0.65565 0.66441 Alpha virt. eigenvalues -- 0.67093 0.67764 0.68131 0.68548 0.68579 Alpha virt. eigenvalues -- 0.69336 0.69623 0.69987 0.70530 0.70908 Alpha virt. eigenvalues -- 0.71167 0.71497 0.71738 0.72162 0.72354 Alpha virt. eigenvalues -- 0.72997 0.73525 0.74548 0.74941 0.75001 Alpha virt. eigenvalues -- 0.75737 0.75951 0.77133 0.77545 0.78048 Alpha virt. eigenvalues -- 0.78538 0.78634 0.79041 0.79176 0.79771 Alpha virt. eigenvalues -- 0.80218 0.80541 0.80668 0.80925 0.81117 Alpha virt. eigenvalues -- 0.82270 0.82487 0.82898 0.83353 0.83620 Alpha virt. eigenvalues -- 0.83812 0.84300 0.84342 0.84745 0.84970 Alpha virt. eigenvalues -- 0.85509 0.85648 0.86025 0.86437 0.86617 Alpha virt. eigenvalues -- 0.87043 0.87345 0.87735 0.87909 0.88033 Alpha virt. eigenvalues -- 0.88648 0.88826 0.89095 0.89508 0.89785 Alpha virt. eigenvalues -- 0.90192 0.90314 0.90639 0.90736 0.91170 Alpha virt. eigenvalues -- 0.91400 0.92183 0.92754 0.92957 0.93701 Alpha virt. eigenvalues -- 0.93841 0.94275 0.94446 0.94899 0.95681 Alpha virt. eigenvalues -- 0.95967 0.96099 0.96405 0.96604 0.97050 Alpha virt. eigenvalues -- 0.97189 0.98366 0.98857 0.99174 0.99449 Alpha virt. eigenvalues -- 1.00125 1.00240 1.01460 1.01860 1.02426 Alpha virt. eigenvalues -- 1.02514 1.02967 1.03859 1.04346 1.04762 Alpha virt. eigenvalues -- 1.04963 1.05132 1.05591 1.05930 1.06865 Alpha virt. eigenvalues -- 1.07402 1.07433 1.07767 1.08026 1.08618 Alpha virt. eigenvalues -- 1.09100 1.09451 1.10044 1.10365 1.10776 Alpha virt. eigenvalues -- 1.11329 1.11859 1.12406 1.12708 1.13225 Alpha virt. eigenvalues -- 1.13427 1.14403 1.14609 1.15304 1.16222 Alpha virt. eigenvalues -- 1.16302 1.17482 1.18170 1.18547 1.19058 Alpha virt. eigenvalues -- 1.19852 1.20298 1.20644 1.21039 1.21470 Alpha virt. eigenvalues -- 1.22515 1.22633 1.23798 1.24169 1.24762 Alpha virt. eigenvalues -- 1.26358 1.26715 1.27049 1.28600 1.29396 Alpha virt. eigenvalues -- 1.29695 1.29997 1.30458 1.31866 1.32642 Alpha virt. eigenvalues -- 1.33428 1.33684 1.34144 1.34657 1.35523 Alpha virt. eigenvalues -- 1.36038 1.36686 1.37361 1.37664 1.37854 Alpha virt. eigenvalues -- 1.38371 1.38836 1.39865 1.40654 1.41710 Alpha virt. eigenvalues -- 1.42182 1.42481 1.43071 1.44294 1.44744 Alpha virt. eigenvalues -- 1.45268 1.45508 1.46285 1.46447 1.46831 Alpha virt. eigenvalues -- 1.47866 1.48425 1.49390 1.49799 1.50169 Alpha virt. eigenvalues -- 1.50669 1.50977 1.51143 1.52531 1.53475 Alpha virt. eigenvalues -- 1.54016 1.54785 1.55142 1.56784 1.56895 Alpha virt. eigenvalues -- 1.57774 1.58216 1.59717 1.60041 1.60308 Alpha virt. eigenvalues -- 1.60426 1.61146 1.61601 1.61796 1.62038 Alpha virt. eigenvalues -- 1.62570 1.63112 1.63733 1.64576 1.65508 Alpha virt. eigenvalues -- 1.65643 1.65859 1.66503 1.66939 1.67441 Alpha virt. eigenvalues -- 1.68295 1.68624 1.68810 1.69434 1.70059 Alpha virt. eigenvalues -- 1.70435 1.70484 1.70784 1.71134 1.71436 Alpha virt. eigenvalues -- 1.71932 1.72334 1.72799 1.73105 1.73631 Alpha virt. eigenvalues -- 1.73929 1.74210 1.74858 1.75128 1.75740 Alpha virt. eigenvalues -- 1.76341 1.76583 1.77191 1.77879 1.78172 Alpha virt. eigenvalues -- 1.78447 1.78584 1.79077 1.79463 1.79762 Alpha virt. eigenvalues -- 1.80261 1.80488 1.81236 1.81377 1.82123 Alpha virt. eigenvalues -- 1.82589 1.82727 1.83311 1.83886 1.84276 Alpha virt. eigenvalues -- 1.84627 1.85338 1.85801 1.86066 1.86644 Alpha virt. eigenvalues -- 1.86758 1.86889 1.87622 1.87902 1.88564 Alpha virt. eigenvalues -- 1.88976 1.89457 1.89913 1.90241 1.91107 Alpha virt. eigenvalues -- 1.91459 1.92242 1.92500 1.92966 1.94173 Alpha virt. eigenvalues -- 1.94601 1.95183 1.95921 1.96038 1.96585 Alpha virt. eigenvalues -- 1.97097 1.97552 1.97688 1.97897 1.98778 Alpha virt. eigenvalues -- 1.99071 1.99653 1.99740 2.00314 2.00449 Alpha virt. eigenvalues -- 2.00742 2.01686 2.03400 2.03604 2.03820 Alpha virt. eigenvalues -- 2.04038 2.04514 2.05090 2.06574 2.06952 Alpha virt. eigenvalues -- 2.07285 2.07536 2.07787 2.07911 2.08442 Alpha virt. eigenvalues -- 2.08804 2.08953 2.09412 2.09784 2.10040 Alpha virt. eigenvalues -- 2.10538 2.11017 2.12099 2.12459 2.12483 Alpha virt. eigenvalues -- 2.12670 2.14028 2.14537 2.15264 2.15704 Alpha virt. eigenvalues -- 2.16138 2.17183 2.17504 2.17785 2.19101 Alpha virt. eigenvalues -- 2.19638 2.20408 2.20622 2.20903 2.21310 Alpha virt. eigenvalues -- 2.22659 2.23080 2.23935 2.24190 2.24716 Alpha virt. eigenvalues -- 2.25525 2.25816 2.27077 2.27480 2.27520 Alpha virt. eigenvalues -- 2.28213 2.28444 2.29060 2.29638 2.30268 Alpha virt. eigenvalues -- 2.31041 2.31464 2.32184 2.32533 2.33077 Alpha virt. eigenvalues -- 2.35492 2.36386 2.37102 2.37557 2.37943 Alpha virt. eigenvalues -- 2.38460 2.38770 2.39373 2.40642 2.41716 Alpha virt. eigenvalues -- 2.42300 2.42713 2.43736 2.44187 2.45074 Alpha virt. eigenvalues -- 2.45194 2.45568 2.45583 2.46243 2.47910 Alpha virt. eigenvalues -- 2.48199 2.48743 2.49832 2.50308 2.50953 Alpha virt. eigenvalues -- 2.51630 2.52767 2.52844 2.53337 2.54569 Alpha virt. eigenvalues -- 2.55043 2.55577 2.56574 2.57301 2.57811 Alpha virt. eigenvalues -- 2.58273 2.58647 2.59189 2.59494 2.59977 Alpha virt. eigenvalues -- 2.61536 2.62271 2.63266 2.63747 2.64372 Alpha virt. eigenvalues -- 2.65071 2.65594 2.66687 2.67061 2.67434 Alpha virt. eigenvalues -- 2.68225 2.68738 2.69247 2.69717 2.70818 Alpha virt. eigenvalues -- 2.71420 2.72322 2.73165 2.74043 2.74599 Alpha virt. eigenvalues -- 2.76656 2.77413 2.77958 2.79455 2.79744 Alpha virt. eigenvalues -- 2.80446 2.81815 2.82517 2.83575 2.84373 Alpha virt. eigenvalues -- 2.85848 2.86493 2.86891 2.87714 2.88175 Alpha virt. eigenvalues -- 2.88936 2.90259 2.90304 2.92589 2.93088 Alpha virt. eigenvalues -- 2.93742 2.94727 2.96380 2.96747 2.97487 Alpha virt. eigenvalues -- 2.97881 2.98165 3.00157 3.01485 3.02141 Alpha virt. eigenvalues -- 3.02663 3.03808 3.04245 3.06100 3.06820 Alpha virt. eigenvalues -- 3.07509 3.08152 3.09892 3.13400 3.14895 Alpha virt. eigenvalues -- 3.16311 3.17068 3.17325 3.25028 3.69864 Alpha virt. eigenvalues -- 3.75514 3.77885 3.78834 3.89618 3.90877 Alpha virt. eigenvalues -- 3.91965 3.94284 3.94481 3.95394 3.98740 Alpha virt. eigenvalues -- 4.00584 4.03718 4.05425 4.07221 4.09225 Alpha virt. eigenvalues -- 4.11513 4.16931 4.19011 4.20159 4.23534 Alpha virt. eigenvalues -- 4.24130 4.25831 4.27602 4.28317 4.30074 Alpha virt. eigenvalues -- 4.30960 4.32456 4.33565 4.34779 4.35502 Alpha virt. eigenvalues -- 4.37437 4.38159 4.40876 4.43395 4.46911 Alpha virt. eigenvalues -- 4.47489 4.49676 4.50975 4.55476 4.56215 Alpha virt. eigenvalues -- 4.59982 4.63239 4.64941 4.66538 4.69097 Alpha virt. eigenvalues -- 4.71169 4.73597 4.78734 4.85435 4.86400 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.307933 2 C 0.367028 3 C 0.044355 4 C 0.102535 5 C -0.231002 6 H 0.170346 7 H 0.172493 8 H 0.176623 9 H 0.165656 10 O -0.542363 11 O -0.548037 12 O -0.628943 13 H 0.408954 14 O -0.618741 15 H 0.394758 16 C 0.554500 17 O -0.434442 18 O -0.436189 19 C -0.242302 20 H 0.172044 21 H 0.172354 22 H 0.185119 23 C -0.006572 24 C 0.375790 25 C 0.032577 26 C 0.127655 27 C 0.113578 28 H 0.200698 29 H 0.150798 30 H 0.155288 31 H 0.176682 32 H 0.168256 33 O -0.534407 34 O -0.543376 35 O -0.664878 36 H 0.440678 37 O -0.653347 38 H 0.420022 39 C 0.614079 40 O -0.595211 41 O -0.472849 42 C 0.016098 43 C 0.357785 44 C 0.060910 45 C 0.099661 46 C 0.101197 47 H 0.211363 48 H 0.151902 49 H 0.175234 50 H 0.178081 51 H 0.152134 52 O -0.528081 53 O -0.529579 54 O -0.644276 55 H 0.431858 56 O -0.658125 57 H 0.425006 58 C 0.657222 59 O -0.443403 60 O -0.494255 61 C -0.229146 62 H 0.180799 63 H 0.187415 64 H 0.183147 65 C 0.037817 66 C 0.336194 67 C 0.106145 68 C 0.092006 69 C 0.069554 70 H 0.177742 71 H 0.125903 72 H 0.161367 73 H 0.157233 74 H 0.157176 75 O -0.495887 76 O -0.608358 77 H 0.421501 78 O -0.664272 79 H 0.410683 80 O -0.674070 81 H 0.444328 82 C 0.641765 83 O -0.453188 84 O -0.483684 85 H 0.478853 86 C -0.227209 87 H 0.172766 88 H 0.170181 89 H 0.184371 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307933 2 C 0.532684 3 C 0.214701 4 C 0.275028 5 C -0.054379 10 O -0.542363 11 O -0.548037 12 O -0.219989 14 O -0.223983 16 C 0.554500 17 O -0.434442 18 O -0.436189 19 C 0.287214 23 C 0.194126 24 C 0.544046 25 C 0.183375 26 C 0.282943 27 C 0.290260 33 O -0.534407 34 O -0.543376 35 O -0.224200 37 O -0.233324 39 C 0.614079 40 O -0.116359 41 O -0.472849 42 C 0.227461 43 C 0.509919 44 C 0.212812 45 C 0.274895 46 C 0.279278 52 O -0.528081 53 O -0.529579 54 O -0.212418 56 O -0.233119 58 C 0.657222 59 O -0.443403 60 O -0.494255 61 C 0.322215 65 C 0.215559 66 C 0.493369 67 C 0.232048 68 C 0.253373 69 C 0.226786 75 O -0.495887 76 O -0.186856 78 O -0.253589 80 O -0.229742 82 C 0.641765 83 O -0.453188 84 O -0.483684 86 C 0.300109 Electronic spatial extent (au): = 49432.5390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8723 Y= -2.2076 Z= -6.4368 Tot= 8.9883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -363.7616 YY= -291.6456 ZZ= -301.2485 XY= 35.3539 XZ= 0.6387 YZ= -19.3491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8764 YY= 27.2396 ZZ= 17.6368 XY= 35.3539 XZ= 0.6387 YZ= -19.3491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -405.2982 YYY= -4.0342 ZZZ= -121.0692 XYY= -226.3524 XXY= -46.2264 XXZ= -268.3455 XZZ= 29.7049 YZZ= -35.9318 YYZ= -94.4679 XYZ= 56.1237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59976.1041 YYYY= -6021.4238 ZZZZ= -2967.7328 XXXY= 3765.7959 XXXZ= 12.5746 YYYX= 664.3637 YYYZ= -192.5971 ZZZX= -97.2909 ZZZY= 52.6773 XXYY= -10398.0435 XXZZ= -9386.7830 YYZZ= -1459.4028 XXYZ= -403.0034 YYXZ= -240.8169 ZZXY= 5.7903 N-N= 7.735920814395D+03 E-N=-2.216214380183D+04 KE= 2.832486962755D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 08:46:19 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP33\FOpt\RB3LYP\6-31G(d)\C27H38O24\DMENDIVE\27-Mar-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster4b_Geom3_AM1_BOMD_S0_Mx Pts500_StpSz35000_Micro0_Seed1-0 input0253.dat, no previous checkpoint file, 21/03/2014\\0,1\C,7.8500491954,-0.5937111953,0.2540809058\C,5.8 209916878,0.5743374876,0.6862215359\C,6.5205907789,1.8550934193,0.2390 614491\C,7.9825306976,1.8442018,0.7242856607\C,8.5929409881,0.48638703 39,0.539887598\H,6.0083999498,2.7077635574,0.7017278444\H,8.5180349679 ,2.5821021881,0.1171651711\H,9.6670247375,0.3681462845,0.6283771997\H, 5.7965475242,0.5046779261,1.7820527695\O,6.4831327258,-0.5937341028,0. 1686505255\O,4.5281654103,0.5639086573,0.1599803681\O,6.5293022944,1.9 441616448,-1.1798709524\H,5.6088383874,2.0676453457,-1.4609664103\O,8. 0794616232,2.3074185426,2.0730649269\H,7.9997339287,1.5379743681,2.658 6041443\C,8.4746911402,-1.9398474775,-0.0036937534\O,8.0175935134,-2.6 689033729,-1.041832587\O,9.3623857667,-2.3672530979,0.6970054125\C,7.2 646079135,-2.0776729549,-2.1185527573\H,7.5230838013,-1.0241853001,-2. 2582013573\H,7.5432562818,-2.643137895,-3.0099252496\H,6.1919322203,-2 .1706740852,-1.9380548544\C,2.3327476958,0.24091171,1.1087679055\C,1.1 390182308,-0.416817483,-0.8968507082\C,1.8451097958,-1.7600695399,-0.6 133632949\C,3.3514482237,-1.511435688,-0.433795945\C,3.6333132826,-0.4 343854474,0.6794558583\H,1.7840230799,-0.4760544984,1.7324044166\H,1.7 214483934,-2.3880315992,-1.506071596\H,3.8143034666,-2.4595009252,-0.1 329246937\H,4.0867685094,-0.9061667759,1.5530942349\H,1.3866264074,-0. 1012400552,-1.9126180944\O,1.5483785781,0.6127397445,-0.0297943761\O,- 0.2943370627,-0.5168394327,-0.9251853147\O,1.3574858353,-2.4208088767, 0.5424807572\H,0.5180955987,-2.8597087136,0.291063096\O,3.8445442568,- 1.0957449659,-1.6960358691\H,4.5190405926,-0.4177230557,-1.5092415808\ C,2.565871189,1.5005168079,1.9485546164\O,1.7033528595,2.5008757847,1. 7609623855\O,3.4547974472,1.5465731939,2.7691929452\C,-2.1708632659,0. 5743083091,0.0625843716\C,-3.8539424491,-1.0693520194,-0.4049328862\C, -3.1837215825,-1.8065377627,0.7767124293\C,-1.6521263026,-1.837558448, 0.6475561626\C,-1.0355777974,-0.4300885275,0.2974192028\H,-2.683534149 8,0.7487180394,1.0172610461\H,-3.5414178783,-2.845900786,0.7646062726\ H,-1.2649816424,-2.1715961571,1.6136832455\H,-0.4034345886,-0.07089362 92,1.1071072415\H,-3.9796039624,-1.7354063183,-1.2658784289\O,-3.07530 23304,0.0182987957,-0.8938298993\O,-5.1023772055,-0.637015935,0.064824 8745\O,-3.4724866201,-1.1830072059,2.0164052682\H,-4.4350397745,-1.033 7351717,2.0530605919\O,-1.2670397225,-2.808839591,-0.3256061834\H,-1.0 356381952,-2.2954734173,-1.1250663145\C,-1.6541246157,1.9255790913,-0. 410478838\O,-2.3652848667,2.4340235241,-1.419916021\O,-0.7298068571,2. 5002965752,0.1291746696\C,-1.9578359483,3.7411771891,-1.8810701228\H,- 2.644214935,3.9838579527,-2.6911871305\H,-2.0361526389,4.4682128108,-1 .069905001\H,-0.927381796,3.706939848,-2.2411613142\C,-7.5136270727,-0 .5639094472,-0.0916835766\C,-7.0778131339,1.6772623441,0.6993100059\C, -6.1440921263,2.0297860581,-0.4914692979\C,-6.1465573215,0.9168608106, -1.5510762546\C,-6.1744291016,-0.4592361966,-0.8805150997\H,-8.2561502 78,-1.0229235963,-0.7514667488\H,-5.1221226026,2.1666031623,-0.1105181 39\H,-7.0901106415,1.0083024603,-2.1013047351\H,-6.1159850381,-1.25650 34214,-1.6314010839\H,-6.5067059094,1.2551181325,1.529473515\O,-8.0468 036722,0.6902534056,0.2706147419\O,-7.7582977097,2.7767216236,1.168463 9245\H,-7.9452876873,3.3400504171,0.3950746194\O,-6.6047625569,3.24417 50662,-1.0764128483\H,-6.2048260481,3.2945292156,-1.960393373\O,-5.128 928533,1.1094072021,-2.5153690043\H,-4.2637046466,1.0310228911,-2.0658 280957\C,-7.3236417513,-1.4861592564,1.1210796218\O,-7.4419477691,-2.7 745268211,0.7434194075\O,-7.0717476386,-1.1273425855,2.249588924\H,1.0 51822093,2.2902271079,1.0555838463\C,-7.2389065217,-3.7481207114,1.786 0057136\H,-7.382487842,-4.7186471244,1.3114110033\H,-6.2289240607,-3.6 646068697,2.1967347353\H,-7.9633472192,-3.5992589916,2.5900686296\\Ver sion=ES64L-G09RevD.01\HF=-2856.9727161\RMSD=5.970e-09\RMSF=5.200e-06\D ipole=-2.3103231,-0.8685446,-2.5324402\Quadrupole=-33.3644996,20.25200 75,13.1124921,26.2847235,0.4748329,-14.385615\PG=C01 [X(C27H38O24)]\\@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Leave Link 9999 at Thu Mar 27 08:46:19 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 1 days 3 hours 3 minutes 1.7 seconds. File lengths (MBytes): RWF= 436 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 27 08:46:19 2014. (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Mar 27 08:46:19 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" ---------------------------------------------------------------------- GalacEster4b_Geom3_AM1_BOMD_S0_MxPts500_StpSz35000_Micro0_Seed1-0 inpu t0253.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,7.8500491954,-0.5937111953,0.2540809058 C,0,5.8209916878,0.5743374876,0.6862215359 C,0,6.5205907789,1.8550934193,0.2390614491 C,0,7.9825306976,1.8442018,0.7242856607 C,0,8.5929409881,0.4863870339,0.539887598 H,0,6.0083999498,2.7077635574,0.7017278444 H,0,8.5180349679,2.5821021881,0.1171651711 H,0,9.6670247375,0.3681462845,0.6283771997 H,0,5.7965475242,0.5046779261,1.7820527695 O,0,6.4831327258,-0.5937341028,0.1686505255 O,0,4.5281654103,0.5639086573,0.1599803681 O,0,6.5293022944,1.9441616448,-1.1798709524 H,0,5.6088383874,2.0676453457,-1.4609664103 O,0,8.0794616232,2.3074185426,2.0730649269 H,0,7.9997339287,1.5379743681,2.6586041443 C,0,8.4746911402,-1.9398474775,-0.0036937534 O,0,8.0175935134,-2.6689033729,-1.041832587 O,0,9.3623857667,-2.3672530979,0.6970054125 C,0,7.2646079135,-2.0776729549,-2.1185527573 H,0,7.5230838013,-1.0241853001,-2.2582013573 H,0,7.5432562818,-2.643137895,-3.0099252496 H,0,6.1919322203,-2.1706740852,-1.9380548544 C,0,2.3327476958,0.24091171,1.1087679055 C,0,1.1390182308,-0.416817483,-0.8968507082 C,0,1.8451097958,-1.7600695399,-0.6133632949 C,0,3.3514482237,-1.511435688,-0.433795945 C,0,3.6333132826,-0.4343854474,0.6794558583 H,0,1.7840230799,-0.4760544984,1.7324044166 H,0,1.7214483934,-2.3880315992,-1.506071596 H,0,3.8143034666,-2.4595009252,-0.1329246937 H,0,4.0867685094,-0.9061667759,1.5530942349 H,0,1.3866264074,-0.1012400552,-1.9126180944 O,0,1.5483785781,0.6127397445,-0.0297943761 O,0,-0.2943370627,-0.5168394327,-0.9251853147 O,0,1.3574858353,-2.4208088767,0.5424807572 H,0,0.5180955987,-2.8597087136,0.291063096 O,0,3.8445442568,-1.0957449659,-1.6960358691 H,0,4.5190405926,-0.4177230557,-1.5092415808 C,0,2.565871189,1.5005168079,1.9485546164 O,0,1.7033528595,2.5008757847,1.7609623855 O,0,3.4547974472,1.5465731939,2.7691929452 C,0,-2.1708632659,0.5743083091,0.0625843716 C,0,-3.8539424491,-1.0693520194,-0.4049328862 C,0,-3.1837215825,-1.8065377627,0.7767124293 C,0,-1.6521263026,-1.837558448,0.6475561626 C,0,-1.0355777974,-0.4300885275,0.2974192028 H,0,-2.6835341498,0.7487180394,1.0172610461 H,0,-3.5414178783,-2.845900786,0.7646062726 H,0,-1.2649816424,-2.1715961571,1.6136832455 H,0,-0.4034345886,-0.0708936292,1.1071072415 H,0,-3.9796039624,-1.7354063183,-1.2658784289 O,0,-3.0753023304,0.0182987957,-0.8938298993 O,0,-5.1023772055,-0.637015935,0.0648248745 O,0,-3.4724866201,-1.1830072059,2.0164052682 H,0,-4.4350397745,-1.0337351717,2.0530605919 O,0,-1.2670397225,-2.808839591,-0.3256061834 H,0,-1.0356381952,-2.2954734173,-1.1250663145 C,0,-1.6541246157,1.9255790913,-0.410478838 O,0,-2.3652848667,2.4340235241,-1.419916021 O,0,-0.7298068571,2.5002965752,0.1291746696 C,0,-1.9578359483,3.7411771891,-1.8810701228 H,0,-2.644214935,3.9838579527,-2.6911871305 H,0,-2.0361526389,4.4682128108,-1.069905001 H,0,-0.927381796,3.706939848,-2.2411613142 C,0,-7.5136270727,-0.5639094472,-0.0916835766 C,0,-7.0778131339,1.6772623441,0.6993100059 C,0,-6.1440921263,2.0297860581,-0.4914692979 C,0,-6.1465573215,0.9168608106,-1.5510762546 C,0,-6.1744291016,-0.4592361966,-0.8805150997 H,0,-8.256150278,-1.0229235963,-0.7514667488 H,0,-5.1221226026,2.1666031623,-0.110518139 H,0,-7.0901106415,1.0083024603,-2.1013047351 H,0,-6.1159850381,-1.2565034214,-1.6314010839 H,0,-6.5067059094,1.2551181325,1.529473515 O,0,-8.0468036722,0.6902534056,0.2706147419 O,0,-7.7582977097,2.7767216236,1.1684639245 H,0,-7.9452876873,3.3400504171,0.3950746194 O,0,-6.6047625569,3.2441750662,-1.0764128483 H,0,-6.2048260481,3.2945292156,-1.960393373 O,0,-5.128928533,1.1094072021,-2.5153690043 H,0,-4.2637046466,1.0310228911,-2.0658280957 C,0,-7.3236417513,-1.4861592564,1.1210796218 O,0,-7.4419477691,-2.7745268211,0.7434194075 O,0,-7.0717476386,-1.1273425855,2.249588924 H,0,1.051822093,2.2902271079,1.0555838463 C,0,-7.2389065217,-3.7481207114,1.7860057136 H,0,-7.382487842,-4.7186471244,1.3114110033 H,0,-6.2289240607,-3.6646068697,2.1967347353 H,0,-7.9633472192,-3.5992589916,2.5900686296 Recover connectivity data from disk. NAtoms= 89 NQM= 89 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 12 16 16 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 1 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Mar 27 08:46:19 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3417 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3696 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5062 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5263 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0983 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.439 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3959 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5404 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.097 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4218 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5001 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0954 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4294 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4378 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9703 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9702 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3484 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.209 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4408 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0937 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0918 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0917 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.527 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0973 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4317 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5317 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5438 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0921 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4069 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4371 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5372 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0984 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4179 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5744 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0971 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4175 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0915 calculate D2E/DX2 analytically ! ! R39 R(34,46) 1.4324 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.98 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9744 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3341 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2107 calculate D2E/DX2 analytically ! ! R44 R(40,85) 0.9831 calculate D2E/DX2 analytically ! ! R45 R(42,46) 1.5339 calculate D2E/DX2 analytically ! ! R46 R(42,47) 1.0976 calculate D2E/DX2 analytically ! ! R47 R(42,52) 1.4289 calculate D2E/DX2 analytically ! ! R48 R(42,58) 1.5221 calculate D2E/DX2 analytically ! ! R49 R(43,44) 1.5456 calculate D2E/DX2 analytically ! ! R50 R(43,51) 1.0957 calculate D2E/DX2 analytically ! ! R51 R(43,52) 1.4242 calculate D2E/DX2 analytically ! ! R52 R(43,53) 1.4022 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.5373 calculate D2E/DX2 analytically ! ! R54 R(44,48) 1.0993 calculate D2E/DX2 analytically ! ! R55 R(44,54) 1.4174 calculate D2E/DX2 analytically ! ! R56 R(45,46) 1.576 calculate D2E/DX2 analytically ! ! R57 R(45,49) 1.0931 calculate D2E/DX2 analytically ! ! R58 R(45,56) 1.4278 calculate D2E/DX2 analytically ! ! R59 R(46,50) 1.0882 calculate D2E/DX2 analytically ! ! R60 R(53,69) 1.4403 calculate D2E/DX2 analytically ! ! R61 R(54,55) 0.9747 calculate D2E/DX2 analytically ! ! R62 R(56,57) 0.9779 calculate D2E/DX2 analytically ! ! R63 R(58,59) 1.3354 calculate D2E/DX2 analytically ! ! R64 R(58,60) 1.2149 calculate D2E/DX2 analytically ! ! R65 R(59,61) 1.4448 calculate D2E/DX2 analytically ! ! R66 R(61,62) 1.0892 calculate D2E/DX2 analytically ! ! R67 R(61,63) 1.0921 calculate D2E/DX2 analytically ! ! R68 R(61,64) 1.0921 calculate D2E/DX2 analytically ! ! R69 R(65,69) 1.5578 calculate D2E/DX2 analytically ! ! R70 R(65,70) 1.0942 calculate D2E/DX2 analytically ! ! R71 R(65,75) 1.4101 calculate D2E/DX2 analytically ! ! R72 R(65,82) 1.5354 calculate D2E/DX2 analytically ! ! R73 R(66,67) 1.5537 calculate D2E/DX2 analytically ! ! R74 R(66,74) 1.0925 calculate D2E/DX2 analytically ! ! R75 R(66,75) 1.4481 calculate D2E/DX2 analytically ! ! R76 R(66,76) 1.3755 calculate D2E/DX2 analytically ! ! R77 R(67,68) 1.5367 calculate D2E/DX2 analytically ! ! R78 R(67,71) 1.0992 calculate D2E/DX2 analytically ! ! R79 R(67,78) 1.4245 calculate D2E/DX2 analytically ! ! R80 R(68,69) 1.531 calculate D2E/DX2 analytically ! ! R81 R(68,72) 1.0961 calculate D2E/DX2 analytically ! ! R82 R(68,80) 1.4151 calculate D2E/DX2 analytically ! ! R83 R(69,73) 1.0968 calculate D2E/DX2 analytically ! ! R84 R(76,77) 0.9749 calculate D2E/DX2 analytically ! ! R85 R(78,79) 0.9715 calculate D2E/DX2 analytically ! ! R86 R(80,81) 0.9782 calculate D2E/DX2 analytically ! ! R87 R(82,83) 1.3478 calculate D2E/DX2 analytically ! ! R88 R(82,84) 1.2107 calculate D2E/DX2 analytically ! ! R89 R(83,86) 1.4409 calculate D2E/DX2 analytically ! ! R90 R(86,87) 1.0899 calculate D2E/DX2 analytically ! ! R91 R(86,88) 1.0935 calculate D2E/DX2 analytically ! ! R92 R(86,89) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.4657 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 121.7553 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 113.779 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 110.8375 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 111.398 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 108.6834 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 108.5191 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 110.7972 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 106.5298 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.6813 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 108.3393 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.3501 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 108.4066 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 107.9991 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 112.0293 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.7242 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 106.5362 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 111.0573 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 110.0411 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.4407 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 105.7559 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.9747 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 118.5627 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 119.4594 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 115.8997 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 116.4501 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 106.9346 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 107.8731 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 118.3199 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 121.4167 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 120.2633 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 122.0496 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 111.5417 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 105.3208 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 110.7928 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 109.532 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.5955 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.9768 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 107.262 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 110.97 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 112.8412 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 110.3463 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 107.5671 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 107.8071 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 108.5738 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 112.9847 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 113.5308 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 107.2045 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.1738 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 110.6886 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 109.2022 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.2594 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 113.4455 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 107.3204 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 108.4906 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 110.9401 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.6335 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 107.799 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 106.5165 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.7673 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.5157 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 110.5411 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 108.9419 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 109.3257 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 109.3128 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 110.4164 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 108.6594 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.1593 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 117.352 calculate D2E/DX2 analytically ! ! A70 A(24,34,46) 119.6755 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 107.1057 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 105.911 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 116.176 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 120.9746 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 122.7843 calculate D2E/DX2 analytically ! ! A76 A(39,40,85) 111.6354 calculate D2E/DX2 analytically ! ! A77 A(46,42,47) 108.4574 calculate D2E/DX2 analytically ! ! A78 A(46,42,52) 108.4299 calculate D2E/DX2 analytically ! ! A79 A(46,42,58) 112.1869 calculate D2E/DX2 analytically ! ! A80 A(47,42,52) 110.3872 calculate D2E/DX2 analytically ! ! A81 A(47,42,58) 106.7287 calculate D2E/DX2 analytically ! ! A82 A(52,42,58) 110.6278 calculate D2E/DX2 analytically ! ! A83 A(44,43,51) 111.1312 calculate D2E/DX2 analytically ! ! A84 A(44,43,52) 112.9308 calculate D2E/DX2 analytically ! ! A85 A(44,43,53) 106.0818 calculate D2E/DX2 analytically ! ! A86 A(51,43,52) 104.9039 calculate D2E/DX2 analytically ! ! A87 A(51,43,53) 110.3981 calculate D2E/DX2 analytically ! ! A88 A(52,43,53) 111.4881 calculate D2E/DX2 analytically ! ! A89 A(43,44,45) 112.1728 calculate D2E/DX2 analytically ! ! A90 A(43,44,48) 107.5444 calculate D2E/DX2 analytically ! ! A91 A(43,44,54) 111.7468 calculate D2E/DX2 analytically ! ! A92 A(45,44,48) 107.7087 calculate D2E/DX2 analytically ! ! A93 A(45,44,54) 106.5782 calculate D2E/DX2 analytically ! ! A94 A(48,44,54) 111.0561 calculate D2E/DX2 analytically ! ! A95 A(44,45,46) 112.9793 calculate D2E/DX2 analytically ! ! A96 A(44,45,49) 106.5445 calculate D2E/DX2 analytically ! ! A97 A(44,45,56) 109.8572 calculate D2E/DX2 analytically ! ! A98 A(46,45,49) 109.3125 calculate D2E/DX2 analytically ! ! A99 A(46,45,56) 110.5227 calculate D2E/DX2 analytically ! ! A100 A(49,45,56) 107.3976 calculate D2E/DX2 analytically ! ! A101 A(34,46,42) 106.9772 calculate D2E/DX2 analytically ! ! A102 A(34,46,45) 109.7548 calculate D2E/DX2 analytically ! ! A103 A(34,46,50) 110.7605 calculate D2E/DX2 analytically ! ! A104 A(42,46,45) 109.2233 calculate D2E/DX2 analytically ! ! A105 A(42,46,50) 109.1303 calculate D2E/DX2 analytically ! ! A106 A(45,46,50) 110.8998 calculate D2E/DX2 analytically ! ! A107 A(42,52,43) 114.4214 calculate D2E/DX2 analytically ! ! A108 A(43,53,69) 118.7416 calculate D2E/DX2 analytically ! ! A109 A(44,54,55) 107.544 calculate D2E/DX2 analytically ! ! A110 A(45,56,57) 105.3026 calculate D2E/DX2 analytically ! ! A111 A(42,58,59) 113.0891 calculate D2E/DX2 analytically ! ! A112 A(42,58,60) 122.6989 calculate D2E/DX2 analytically ! ! A113 A(59,58,60) 124.1149 calculate D2E/DX2 analytically ! ! A114 A(58,59,61) 115.8221 calculate D2E/DX2 analytically ! ! A115 A(59,61,62) 105.1459 calculate D2E/DX2 analytically ! ! A116 A(59,61,63) 110.1823 calculate D2E/DX2 analytically ! ! A117 A(59,61,64) 110.0586 calculate D2E/DX2 analytically ! ! A118 A(62,61,63) 111.0345 calculate D2E/DX2 analytically ! ! A119 A(62,61,64) 110.8763 calculate D2E/DX2 analytically ! ! A120 A(63,61,64) 109.4775 calculate D2E/DX2 analytically ! ! A121 A(69,65,70) 107.8316 calculate D2E/DX2 analytically ! ! A122 A(69,65,75) 113.2905 calculate D2E/DX2 analytically ! ! A123 A(69,65,82) 109.5095 calculate D2E/DX2 analytically ! ! A124 A(70,65,75) 105.7494 calculate D2E/DX2 analytically ! ! A125 A(70,65,82) 107.9545 calculate D2E/DX2 analytically ! ! A126 A(75,65,82) 112.2143 calculate D2E/DX2 analytically ! ! A127 A(67,66,74) 110.8481 calculate D2E/DX2 analytically ! ! A128 A(67,66,75) 109.2623 calculate D2E/DX2 analytically ! ! A129 A(67,66,76) 112.1699 calculate D2E/DX2 analytically ! ! A130 A(74,66,75) 108.1431 calculate D2E/DX2 analytically ! ! A131 A(74,66,76) 107.9568 calculate D2E/DX2 analytically ! ! A132 A(75,66,76) 108.3456 calculate D2E/DX2 analytically ! ! A133 A(66,67,68) 111.2957 calculate D2E/DX2 analytically ! ! A134 A(66,67,71) 108.745 calculate D2E/DX2 analytically ! ! A135 A(66,67,78) 108.2881 calculate D2E/DX2 analytically ! ! A136 A(68,67,71) 109.3058 calculate D2E/DX2 analytically ! ! A137 A(68,67,78) 109.497 calculate D2E/DX2 analytically ! ! A138 A(71,67,78) 109.6866 calculate D2E/DX2 analytically ! ! A139 A(67,68,69) 110.4245 calculate D2E/DX2 analytically ! ! A140 A(67,68,72) 106.6849 calculate D2E/DX2 analytically ! ! A141 A(67,68,80) 111.7267 calculate D2E/DX2 analytically ! ! A142 A(69,68,72) 106.2109 calculate D2E/DX2 analytically ! ! A143 A(69,68,80) 115.7115 calculate D2E/DX2 analytically ! ! A144 A(72,68,80) 105.4039 calculate D2E/DX2 analytically ! ! A145 A(53,69,65) 107.4108 calculate D2E/DX2 analytically ! ! A146 A(53,69,68) 112.6343 calculate D2E/DX2 analytically ! ! A147 A(53,69,73) 108.6608 calculate D2E/DX2 analytically ! ! A148 A(65,69,68) 107.3273 calculate D2E/DX2 analytically ! ! A149 A(65,69,73) 110.0998 calculate D2E/DX2 analytically ! ! A150 A(68,69,73) 110.6426 calculate D2E/DX2 analytically ! ! A151 A(65,75,66) 115.4209 calculate D2E/DX2 analytically ! ! A152 A(66,76,77) 106.6295 calculate D2E/DX2 analytically ! ! A153 A(67,78,79) 106.5401 calculate D2E/DX2 analytically ! ! A154 A(68,80,81) 108.1805 calculate D2E/DX2 analytically ! ! A155 A(65,82,83) 109.9982 calculate D2E/DX2 analytically ! ! A156 A(65,82,84) 125.7315 calculate D2E/DX2 analytically ! ! A157 A(83,82,84) 124.2474 calculate D2E/DX2 analytically ! ! A158 A(82,83,86) 115.5177 calculate D2E/DX2 analytically ! ! A159 A(83,86,87) 105.5487 calculate D2E/DX2 analytically ! ! A160 A(83,86,88) 110.5077 calculate D2E/DX2 analytically ! ! A161 A(83,86,89) 110.3066 calculate D2E/DX2 analytically ! ! A162 A(87,86,88) 110.6868 calculate D2E/DX2 analytically ! ! A163 A(87,86,89) 110.762 calculate D2E/DX2 analytically ! ! A164 A(88,86,89) 109.0031 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -3.4414 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) 177.2096 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 176.6253 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -2.7237 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -13.0559 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 166.8821 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) -135.8718 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) 44.2543 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) 44.1882 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) -135.6856 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 61.9792 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -56.1758 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) -179.1597 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -58.9618 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -177.1168 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 59.8993 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -176.0322 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 65.8128 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -57.1711 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 44.3852 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -77.9029 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 162.7563 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -168.477 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -46.4638 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 71.3839 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 41.8325 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 161.4721 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -83.83 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 159.9457 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -80.4146 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 34.2832 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -78.4689 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 41.1707 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 155.8686 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 67.417 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) -172.702 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -53.3866 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -12.6 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 166.7433 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -130.1125 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 49.2308 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 112.2822 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -68.3745 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 90.4809 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) -34.2183 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -154.3354 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 129.1756 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -110.0812 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 10.5751 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) 18.5649 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) -161.5597 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) 27.7889 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 146.5285 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -94.5943 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -165.3613 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 74.5672 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -46.352 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 74.0405 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -46.031 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -166.9501 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -47.0776 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) -167.1491 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 71.9318 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 60.0946 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -58.6603 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) -175.8679 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 144.278 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -38.5758 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -97.6168 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 79.5294 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 21.3787 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -161.475 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 72.7791 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -43.218 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -166.0831 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -46.0027 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -161.9998 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 75.1351 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -173.1065 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 70.8964 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -51.9687 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) -11.2438 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -130.8172 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 117.3463 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,46) 85.3186 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,46) -157.3762 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,46) -42.9758 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 54.9003 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 174.2956 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -67.0466 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 170.8584 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -69.7463 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 48.9116 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -69.2054 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 50.1899 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 168.8478 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 79.0733 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) -159.39 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -41.7388 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -129.5005 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) -9.6601 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 110.3608 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 111.6788 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -128.4808 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) -8.4599 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) -10.4818 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 109.3586 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -130.6205 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 142.8878 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) 20.8663 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -100.2663 calculate D2E/DX2 analytically ! ! D112 D(24,34,46,42) 131.5418 calculate D2E/DX2 analytically ! ! D113 D(24,34,46,45) -110.0715 calculate D2E/DX2 analytically ! ! D114 D(24,34,46,50) 12.7143 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,85) -2.9478 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,85) 179.9626 calculate D2E/DX2 analytically ! ! D117 D(47,42,46,34) -173.46 calculate D2E/DX2 analytically ! ! D118 D(47,42,46,45) 67.8077 calculate D2E/DX2 analytically ! ! D119 D(47,42,46,50) -53.5805 calculate D2E/DX2 analytically ! ! D120 D(52,42,46,34) 66.6503 calculate D2E/DX2 analytically ! ! D121 D(52,42,46,45) -52.082 calculate D2E/DX2 analytically ! ! D122 D(52,42,46,50) -173.4703 calculate D2E/DX2 analytically ! ! D123 D(58,42,46,34) -55.8251 calculate D2E/DX2 analytically ! ! D124 D(58,42,46,45) -174.5574 calculate D2E/DX2 analytically ! ! D125 D(58,42,46,50) 64.0543 calculate D2E/DX2 analytically ! ! D126 D(46,42,52,43) 71.1787 calculate D2E/DX2 analytically ! ! D127 D(47,42,52,43) -47.4976 calculate D2E/DX2 analytically ! ! D128 D(58,42,52,43) -165.4027 calculate D2E/DX2 analytically ! ! D129 D(46,42,58,59) 135.8445 calculate D2E/DX2 analytically ! ! D130 D(46,42,58,60) -47.6058 calculate D2E/DX2 analytically ! ! D131 D(47,42,58,59) -105.4961 calculate D2E/DX2 analytically ! ! D132 D(47,42,58,60) 71.0537 calculate D2E/DX2 analytically ! ! D133 D(52,42,58,59) 14.6241 calculate D2E/DX2 analytically ! ! D134 D(52,42,58,60) -168.8261 calculate D2E/DX2 analytically ! ! D135 D(51,43,44,45) 83.3468 calculate D2E/DX2 analytically ! ! D136 D(51,43,44,48) -34.9042 calculate D2E/DX2 analytically ! ! D137 D(51,43,44,54) -157.0309 calculate D2E/DX2 analytically ! ! D138 D(52,43,44,45) -34.228 calculate D2E/DX2 analytically ! ! D139 D(52,43,44,48) -152.479 calculate D2E/DX2 analytically ! ! D140 D(52,43,44,54) 85.3943 calculate D2E/DX2 analytically ! ! D141 D(53,43,44,45) -156.6329 calculate D2E/DX2 analytically ! ! D142 D(53,43,44,48) 85.1161 calculate D2E/DX2 analytically ! ! D143 D(53,43,44,54) -37.0106 calculate D2E/DX2 analytically ! ! D144 D(44,43,52,42) -24.7311 calculate D2E/DX2 analytically ! ! D145 D(51,43,52,42) -145.9065 calculate D2E/DX2 analytically ! ! D146 D(53,43,52,42) 94.5956 calculate D2E/DX2 analytically ! ! D147 D(44,43,53,69) -152.9304 calculate D2E/DX2 analytically ! ! D148 D(51,43,53,69) -32.4336 calculate D2E/DX2 analytically ! ! D149 D(52,43,53,69) 83.7528 calculate D2E/DX2 analytically ! ! D150 D(43,44,45,46) 47.7256 calculate D2E/DX2 analytically ! ! D151 D(43,44,45,49) 167.7725 calculate D2E/DX2 analytically ! ! D152 D(43,44,45,56) -76.1929 calculate D2E/DX2 analytically ! ! D153 D(48,44,45,46) 165.8793 calculate D2E/DX2 analytically ! ! D154 D(48,44,45,49) -74.0738 calculate D2E/DX2 analytically ! ! D155 D(48,44,45,56) 41.9608 calculate D2E/DX2 analytically ! ! D156 D(54,44,45,46) -74.8742 calculate D2E/DX2 analytically ! ! D157 D(54,44,45,49) 45.1727 calculate D2E/DX2 analytically ! ! D158 D(54,44,45,56) 161.2073 calculate D2E/DX2 analytically ! ! D159 D(43,44,54,55) 48.7291 calculate D2E/DX2 analytically ! ! D160 D(45,44,54,55) 171.5961 calculate D2E/DX2 analytically ! ! D161 D(48,44,54,55) -71.3591 calculate D2E/DX2 analytically ! ! D162 D(44,45,46,34) -121.7955 calculate D2E/DX2 analytically ! ! D163 D(44,45,46,42) -4.8079 calculate D2E/DX2 analytically ! ! D164 D(44,45,46,50) 115.5011 calculate D2E/DX2 analytically ! ! D165 D(49,45,46,34) 119.7572 calculate D2E/DX2 analytically ! ! D166 D(49,45,46,42) -123.2553 calculate D2E/DX2 analytically ! ! D167 D(49,45,46,50) -2.9462 calculate D2E/DX2 analytically ! ! D168 D(56,45,46,34) 1.7566 calculate D2E/DX2 analytically ! ! D169 D(56,45,46,42) 118.7441 calculate D2E/DX2 analytically ! ! D170 D(56,45,46,50) -120.9468 calculate D2E/DX2 analytically ! ! D171 D(44,45,56,57) 103.0081 calculate D2E/DX2 analytically ! ! D172 D(46,45,56,57) -22.3299 calculate D2E/DX2 analytically ! ! D173 D(49,45,56,57) -141.4967 calculate D2E/DX2 analytically ! ! D174 D(43,53,69,65) 157.0592 calculate D2E/DX2 analytically ! ! D175 D(43,53,69,68) -84.9759 calculate D2E/DX2 analytically ! ! D176 D(43,53,69,73) 37.9781 calculate D2E/DX2 analytically ! ! D177 D(42,58,59,61) 177.6547 calculate D2E/DX2 analytically ! ! D178 D(60,58,59,61) 1.1617 calculate D2E/DX2 analytically ! ! D179 D(58,59,61,62) -179.8988 calculate D2E/DX2 analytically ! ! D180 D(58,59,61,63) -60.185 calculate D2E/DX2 analytically ! ! D181 D(58,59,61,64) 60.639 calculate D2E/DX2 analytically ! ! D182 D(70,65,69,53) -146.4948 calculate D2E/DX2 analytically ! ! D183 D(70,65,69,68) 92.1504 calculate D2E/DX2 analytically ! ! D184 D(70,65,69,73) -28.3415 calculate D2E/DX2 analytically ! ! D185 D(75,65,69,53) 96.8324 calculate D2E/DX2 analytically ! ! D186 D(75,65,69,68) -24.5224 calculate D2E/DX2 analytically ! ! D187 D(75,65,69,73) -145.0143 calculate D2E/DX2 analytically ! ! D188 D(82,65,69,53) -29.2681 calculate D2E/DX2 analytically ! ! D189 D(82,65,69,68) -150.6229 calculate D2E/DX2 analytically ! ! D190 D(82,65,69,73) 88.8852 calculate D2E/DX2 analytically ! ! D191 D(69,65,75,66) -39.4177 calculate D2E/DX2 analytically ! ! D192 D(70,65,75,66) -157.3088 calculate D2E/DX2 analytically ! ! D193 D(82,65,75,66) 85.2308 calculate D2E/DX2 analytically ! ! D194 D(69,65,82,83) -82.4479 calculate D2E/DX2 analytically ! ! D195 D(69,65,82,84) 95.8663 calculate D2E/DX2 analytically ! ! D196 D(70,65,82,83) 34.7015 calculate D2E/DX2 analytically ! ! D197 D(70,65,82,84) -146.9843 calculate D2E/DX2 analytically ! ! D198 D(75,65,82,83) 150.8395 calculate D2E/DX2 analytically ! ! D199 D(75,65,82,84) -30.8463 calculate D2E/DX2 analytically ! ! D200 D(74,66,67,68) 97.6364 calculate D2E/DX2 analytically ! ! D201 D(74,66,67,71) -22.8276 calculate D2E/DX2 analytically ! ! D202 D(74,66,67,78) -141.9595 calculate D2E/DX2 analytically ! ! D203 D(75,66,67,68) -21.4449 calculate D2E/DX2 analytically ! ! D204 D(75,66,67,71) -141.9089 calculate D2E/DX2 analytically ! ! D205 D(75,66,67,78) 98.9592 calculate D2E/DX2 analytically ! ! D206 D(76,66,67,68) -141.6056 calculate D2E/DX2 analytically ! ! D207 D(76,66,67,71) 97.9305 calculate D2E/DX2 analytically ! ! D208 D(76,66,67,78) -21.2014 calculate D2E/DX2 analytically ! ! D209 D(67,66,75,65) 64.7314 calculate D2E/DX2 analytically ! ! D210 D(74,66,75,65) -56.0146 calculate D2E/DX2 analytically ! ! D211 D(76,66,75,65) -172.7879 calculate D2E/DX2 analytically ! ! D212 D(67,66,76,77) 34.4385 calculate D2E/DX2 analytically ! ! D213 D(74,66,76,77) 156.8529 calculate D2E/DX2 analytically ! ! D214 D(75,66,76,77) -86.2537 calculate D2E/DX2 analytically ! ! D215 D(66,67,68,69) -39.1336 calculate D2E/DX2 analytically ! ! D216 D(66,67,68,72) 75.8658 calculate D2E/DX2 analytically ! ! D217 D(66,67,68,80) -169.4296 calculate D2E/DX2 analytically ! ! D218 D(71,67,68,69) 80.9994 calculate D2E/DX2 analytically ! ! D219 D(71,67,68,72) -164.0012 calculate D2E/DX2 analytically ! ! D220 D(71,67,68,80) -49.2966 calculate D2E/DX2 analytically ! ! D221 D(78,67,68,69) -158.8225 calculate D2E/DX2 analytically ! ! D222 D(78,67,68,72) -43.823 calculate D2E/DX2 analytically ! ! D223 D(78,67,68,80) 70.8815 calculate D2E/DX2 analytically ! ! D224 D(66,67,78,79) -162.3041 calculate D2E/DX2 analytically ! ! D225 D(68,67,78,79) -40.7852 calculate D2E/DX2 analytically ! ! D226 D(71,67,78,79) 79.1601 calculate D2E/DX2 analytically ! ! D227 D(67,68,69,53) -54.7931 calculate D2E/DX2 analytically ! ! D228 D(67,68,69,65) 63.221 calculate D2E/DX2 analytically ! ! D229 D(67,68,69,73) -176.6317 calculate D2E/DX2 analytically ! ! D230 D(72,68,69,53) -170.0905 calculate D2E/DX2 analytically ! ! D231 D(72,68,69,65) -52.0764 calculate D2E/DX2 analytically ! ! D232 D(72,68,69,73) 68.0708 calculate D2E/DX2 analytically ! ! D233 D(80,68,69,53) 73.3574 calculate D2E/DX2 analytically ! ! D234 D(80,68,69,65) -168.6285 calculate D2E/DX2 analytically ! ! D235 D(80,68,69,73) -48.4813 calculate D2E/DX2 analytically ! ! D236 D(67,68,80,81) 64.8008 calculate D2E/DX2 analytically ! ! D237 D(69,68,80,81) -62.7033 calculate D2E/DX2 analytically ! ! D238 D(72,68,80,81) -179.7082 calculate D2E/DX2 analytically ! ! D239 D(65,82,83,86) 177.9863 calculate D2E/DX2 analytically ! ! D240 D(84,82,83,86) -0.3582 calculate D2E/DX2 analytically ! ! D241 D(82,83,86,87) 179.3289 calculate D2E/DX2 analytically ! ! D242 D(82,83,86,88) -60.9643 calculate D2E/DX2 analytically ! ! D243 D(82,83,86,89) 59.6395 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 08:46:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.850049 -0.593711 0.254081 2 6 0 5.820992 0.574337 0.686222 3 6 0 6.520591 1.855093 0.239061 4 6 0 7.982531 1.844202 0.724286 5 6 0 8.592941 0.486387 0.539888 6 1 0 6.008400 2.707764 0.701728 7 1 0 8.518035 2.582102 0.117165 8 1 0 9.667025 0.368146 0.628377 9 1 0 5.796548 0.504678 1.782053 10 8 0 6.483133 -0.593734 0.168651 11 8 0 4.528165 0.563909 0.159980 12 8 0 6.529302 1.944162 -1.179871 13 1 0 5.608838 2.067645 -1.460966 14 8 0 8.079462 2.307419 2.073065 15 1 0 7.999734 1.537974 2.658604 16 6 0 8.474691 -1.939847 -0.003694 17 8 0 8.017594 -2.668903 -1.041833 18 8 0 9.362386 -2.367253 0.697005 19 6 0 7.264608 -2.077673 -2.118553 20 1 0 7.523084 -1.024185 -2.258201 21 1 0 7.543256 -2.643138 -3.009925 22 1 0 6.191932 -2.170674 -1.938055 23 6 0 2.332748 0.240912 1.108768 24 6 0 1.139018 -0.416817 -0.896851 25 6 0 1.845110 -1.760070 -0.613363 26 6 0 3.351448 -1.511436 -0.433796 27 6 0 3.633313 -0.434385 0.679456 28 1 0 1.784023 -0.476054 1.732404 29 1 0 1.721448 -2.388032 -1.506072 30 1 0 3.814303 -2.459501 -0.132925 31 1 0 4.086769 -0.906167 1.553094 32 1 0 1.386626 -0.101240 -1.912618 33 8 0 1.548379 0.612740 -0.029794 34 8 0 -0.294337 -0.516839 -0.925185 35 8 0 1.357486 -2.420809 0.542481 36 1 0 0.518096 -2.859709 0.291063 37 8 0 3.844544 -1.095745 -1.696036 38 1 0 4.519041 -0.417723 -1.509242 39 6 0 2.565871 1.500517 1.948555 40 8 0 1.703353 2.500876 1.760962 41 8 0 3.454797 1.546573 2.769193 42 6 0 -2.170863 0.574308 0.062584 43 6 0 -3.853942 -1.069352 -0.404933 44 6 0 -3.183722 -1.806538 0.776712 45 6 0 -1.652126 -1.837558 0.647556 46 6 0 -1.035578 -0.430089 0.297419 47 1 0 -2.683534 0.748718 1.017261 48 1 0 -3.541418 -2.845901 0.764606 49 1 0 -1.264982 -2.171596 1.613683 50 1 0 -0.403435 -0.070894 1.107107 51 1 0 -3.979604 -1.735406 -1.265878 52 8 0 -3.075302 0.018299 -0.893830 53 8 0 -5.102377 -0.637016 0.064825 54 8 0 -3.472487 -1.183007 2.016405 55 1 0 -4.435040 -1.033735 2.053061 56 8 0 -1.267040 -2.808840 -0.325606 57 1 0 -1.035638 -2.295473 -1.125066 58 6 0 -1.654125 1.925579 -0.410479 59 8 0 -2.365285 2.434024 -1.419916 60 8 0 -0.729807 2.500297 0.129175 61 6 0 -1.957836 3.741177 -1.881070 62 1 0 -2.644215 3.983858 -2.691187 63 1 0 -2.036153 4.468213 -1.069905 64 1 0 -0.927382 3.706940 -2.241161 65 6 0 -7.513627 -0.563909 -0.091684 66 6 0 -7.077813 1.677262 0.699310 67 6 0 -6.144092 2.029786 -0.491469 68 6 0 -6.146557 0.916861 -1.551076 69 6 0 -6.174429 -0.459236 -0.880515 70 1 0 -8.256150 -1.022924 -0.751467 71 1 0 -5.122123 2.166603 -0.110518 72 1 0 -7.090111 1.008302 -2.101305 73 1 0 -6.115985 -1.256503 -1.631401 74 1 0 -6.506706 1.255118 1.529474 75 8 0 -8.046804 0.690253 0.270615 76 8 0 -7.758298 2.776722 1.168464 77 1 0 -7.945288 3.340050 0.395075 78 8 0 -6.604763 3.244175 -1.076413 79 1 0 -6.204826 3.294529 -1.960393 80 8 0 -5.128929 1.109407 -2.515369 81 1 0 -4.263705 1.031023 -2.065828 82 6 0 -7.323642 -1.486159 1.121080 83 8 0 -7.441948 -2.774527 0.743419 84 8 0 -7.071748 -1.127343 2.249589 85 1 0 1.051822 2.290227 1.055584 86 6 0 -7.238907 -3.748121 1.786006 87 1 0 -7.382488 -4.718647 1.311411 88 1 0 -6.228924 -3.664607 2.196735 89 1 0 -7.963347 -3.599259 2.590069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387393 0.0216812 0.0204182 Leave Link 202 at Thu Mar 27 08:46:19 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7735.9208143946 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 08:46:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 699 699 704 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 08:46:22 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 08:46:22 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3f-224035/Gau-122765.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 08:46:24 2014, MaxMem= 1048576000 cpu: 18.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97271606171 DIIS: error= 4.89D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97271606171 IErMin= 1 ErrMin= 4.89D-08 ErrMax= 4.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 4.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.82D-09 MaxDP=6.90D-07 OVMax= 1.73D-06 SCF Done: E(RB3LYP) = -2856.97271606 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0086 KE= 2.832486961156D+03 PE=-2.216214380023D+04 EE= 8.736763308619D+03 Leave Link 502 at Thu Mar 27 08:46:51 2014, MaxMem= 1048576000 cpu: 211.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 841 NBasis= 841 NAE= 196 NBE= 196 NFC= 0 NFV= 0 NROrb= 841 NOA= 196 NOB= 196 NVA= 645 NVB= 645 Leave Link 801 at Thu Mar 27 08:46:51 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 89. Will process 90 centers per pass. Leave Link 1101 at Thu Mar 27 08:46:59 2014, MaxMem= 1048576000 cpu: 62.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 27 08:46:59 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 89. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575184. G2DrvN: will do 90 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Mar 27 09:02:00 2014, MaxMem= 1048576000 cpu: 7180.6 (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= 2.37D+02 5.50D+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= 4.61D+01 1.89D+00. 267 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 4.48D-01 4.24D-02. 267 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 1.66D-03 3.03D-03. 267 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 3.66D-06 1.19D-04. 235 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 3.83D-09 3.14D-06. 12 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 3.09D-12 8.55D-08. 3 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 2.79D-15 2.59D-09. 1 vectors produced by pass 8 Test12= 1.26D-13 1.00D-09 XBig12= 5.79D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1589 with 270 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Mar 27 10:25:33 2014, MaxMem= 1048576000 cpu: 39998.4 (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 -- -19.23425 -19.21640 -19.20654 -19.20557 -19.20456 Alpha occ. eigenvalues -- -19.20294 -19.20099 -19.19856 -19.19306 -19.19276 Alpha occ. eigenvalues -- -19.19244 -19.17750 -19.17546 -19.16953 -19.16936 Alpha occ. eigenvalues -- -19.16791 -19.16521 -19.16312 -19.16038 -19.15871 Alpha occ. eigenvalues -- -19.15619 -19.15291 -19.14031 -19.13672 -10.35697 Alpha occ. eigenvalues -- -10.33479 -10.32844 -10.32688 -10.32422 -10.31825 Alpha occ. eigenvalues -- -10.31652 -10.28920 -10.28775 -10.28481 -10.27859 Alpha occ. eigenvalues -- -10.27754 -10.27741 -10.27572 -10.27414 -10.27278 Alpha occ. eigenvalues -- -10.27262 -10.26921 -10.26561 -10.26472 -10.25987 Alpha occ. eigenvalues -- -10.25810 -10.25522 -10.25375 -10.25176 -10.24317 Alpha occ. eigenvalues -- -10.20170 -1.14591 -1.12641 -1.12560 -1.11988 Alpha occ. eigenvalues -- -1.11523 -1.10061 -1.09893 -1.08008 -1.07323 Alpha occ. eigenvalues -- -1.06555 -1.06130 -1.05462 -1.04859 -1.04635 Alpha occ. eigenvalues -- -1.04629 -1.04208 -1.04110 -1.03584 -1.03410 Alpha occ. eigenvalues -- -1.02803 -1.02690 -1.02149 -1.01902 -1.01165 Alpha occ. eigenvalues -- -0.83646 -0.82456 -0.81915 -0.80725 -0.79450 Alpha occ. eigenvalues -- -0.78809 -0.78139 -0.77833 -0.75760 -0.74227 Alpha occ. eigenvalues -- -0.72923 -0.70420 -0.70396 -0.70208 -0.67857 Alpha occ. eigenvalues -- -0.67340 -0.67220 -0.66233 -0.65234 -0.62558 Alpha occ. eigenvalues -- -0.61636 -0.61382 -0.60843 -0.60200 -0.58664 Alpha occ. eigenvalues -- -0.58519 -0.58244 -0.57993 -0.57342 -0.57016 Alpha occ. eigenvalues -- -0.56713 -0.56094 -0.55409 -0.55188 -0.54988 Alpha occ. eigenvalues -- -0.54241 -0.53994 -0.53613 -0.53040 -0.52504 Alpha occ. eigenvalues -- -0.52176 -0.51613 -0.51506 -0.51245 -0.50914 Alpha occ. eigenvalues -- -0.50630 -0.50568 -0.50441 -0.49859 -0.49536 Alpha occ. eigenvalues -- -0.49514 -0.49097 -0.48346 -0.48025 -0.47638 Alpha occ. eigenvalues -- -0.47236 -0.46804 -0.46618 -0.46397 -0.46018 Alpha occ. eigenvalues -- -0.45590 -0.45072 -0.45001 -0.44700 -0.44237 Alpha occ. eigenvalues -- -0.43935 -0.43640 -0.43099 -0.42986 -0.42706 Alpha occ. eigenvalues -- -0.42536 -0.42246 -0.42166 -0.41964 -0.41518 Alpha occ. eigenvalues -- -0.40746 -0.40286 -0.39977 -0.39587 -0.38914 Alpha occ. eigenvalues -- -0.38724 -0.38364 -0.38207 -0.38073 -0.37889 Alpha occ. eigenvalues -- -0.37620 -0.37515 -0.37320 -0.36300 -0.36190 Alpha occ. eigenvalues -- -0.35889 -0.35867 -0.35502 -0.35391 -0.34901 Alpha occ. eigenvalues -- -0.34380 -0.33923 -0.33630 -0.33486 -0.33243 Alpha occ. eigenvalues -- -0.33052 -0.32520 -0.32017 -0.31789 -0.31451 Alpha occ. eigenvalues -- -0.31020 -0.30835 -0.30625 -0.30557 -0.29965 Alpha occ. eigenvalues -- -0.29640 -0.29615 -0.29138 -0.28735 -0.28383 Alpha occ. eigenvalues -- -0.28062 -0.27814 -0.27411 -0.27129 -0.26451 Alpha occ. eigenvalues -- -0.24574 Alpha virt. eigenvalues -- -0.03590 -0.02823 -0.01352 -0.00012 0.02487 Alpha virt. eigenvalues -- 0.03595 0.03770 0.03857 0.05459 0.06120 Alpha virt. eigenvalues -- 0.06558 0.06954 0.07612 0.07724 0.07982 Alpha virt. eigenvalues -- 0.08277 0.08548 0.09260 0.09669 0.09859 Alpha virt. eigenvalues -- 0.10050 0.10247 0.10674 0.11334 0.11664 Alpha virt. eigenvalues -- 0.12055 0.12254 0.12308 0.12540 0.12829 Alpha virt. eigenvalues -- 0.13087 0.13227 0.13475 0.13749 0.14097 Alpha virt. eigenvalues -- 0.14257 0.14359 0.14470 0.14637 0.14920 Alpha virt. eigenvalues -- 0.15046 0.15357 0.15491 0.15660 0.15729 Alpha virt. eigenvalues -- 0.15891 0.16352 0.16772 0.17139 0.17220 Alpha virt. eigenvalues -- 0.17523 0.17756 0.17987 0.18373 0.18941 Alpha virt. eigenvalues -- 0.19267 0.19456 0.19527 0.19632 0.20320 Alpha virt. eigenvalues -- 0.20596 0.20792 0.21106 0.21532 0.21619 Alpha virt. eigenvalues -- 0.22040 0.22440 0.23253 0.23534 0.24067 Alpha virt. eigenvalues -- 0.24320 0.24784 0.25134 0.25852 0.25971 Alpha virt. eigenvalues -- 0.26454 0.26523 0.28144 0.28689 0.29665 Alpha virt. eigenvalues -- 0.30200 0.30646 0.30748 0.31158 0.31318 Alpha virt. eigenvalues -- 0.32607 0.32973 0.33587 0.34191 0.35729 Alpha virt. eigenvalues -- 0.35970 0.36355 0.38228 0.38923 0.39213 Alpha virt. eigenvalues -- 0.40522 0.42824 0.46136 0.47738 0.47986 Alpha virt. eigenvalues -- 0.48450 0.48662 0.49249 0.49401 0.49585 Alpha virt. eigenvalues -- 0.50246 0.50661 0.51199 0.51307 0.51684 Alpha virt. eigenvalues -- 0.52237 0.52510 0.52804 0.53214 0.53385 Alpha virt. eigenvalues -- 0.53554 0.54399 0.54618 0.54965 0.55221 Alpha virt. eigenvalues -- 0.55964 0.56420 0.56768 0.56837 0.57101 Alpha virt. eigenvalues -- 0.57454 0.57607 0.57793 0.58054 0.58162 Alpha virt. eigenvalues -- 0.58456 0.58762 0.59616 0.59776 0.60320 Alpha virt. eigenvalues -- 0.60653 0.60906 0.61026 0.61208 0.61806 Alpha virt. eigenvalues -- 0.62093 0.62627 0.62791 0.63301 0.63560 Alpha virt. eigenvalues -- 0.64206 0.65059 0.65119 0.65565 0.66441 Alpha virt. eigenvalues -- 0.67093 0.67764 0.68131 0.68548 0.68579 Alpha virt. eigenvalues -- 0.69337 0.69623 0.69987 0.70530 0.70908 Alpha virt. eigenvalues -- 0.71167 0.71497 0.71738 0.72162 0.72354 Alpha virt. eigenvalues -- 0.72997 0.73525 0.74548 0.74941 0.75001 Alpha virt. eigenvalues -- 0.75737 0.75951 0.77133 0.77545 0.78048 Alpha virt. eigenvalues -- 0.78538 0.78634 0.79041 0.79176 0.79771 Alpha virt. eigenvalues -- 0.80218 0.80541 0.80668 0.80925 0.81117 Alpha virt. eigenvalues -- 0.82270 0.82487 0.82898 0.83353 0.83620 Alpha virt. eigenvalues -- 0.83812 0.84300 0.84342 0.84745 0.84970 Alpha virt. eigenvalues -- 0.85509 0.85648 0.86025 0.86437 0.86617 Alpha virt. eigenvalues -- 0.87043 0.87345 0.87735 0.87909 0.88033 Alpha virt. eigenvalues -- 0.88648 0.88826 0.89095 0.89508 0.89785 Alpha virt. eigenvalues -- 0.90192 0.90314 0.90639 0.90736 0.91170 Alpha virt. eigenvalues -- 0.91400 0.92183 0.92754 0.92957 0.93701 Alpha virt. eigenvalues -- 0.93841 0.94275 0.94446 0.94899 0.95681 Alpha virt. eigenvalues -- 0.95967 0.96099 0.96405 0.96604 0.97050 Alpha virt. eigenvalues -- 0.97189 0.98366 0.98857 0.99174 0.99449 Alpha virt. eigenvalues -- 1.00125 1.00240 1.01460 1.01860 1.02426 Alpha virt. eigenvalues -- 1.02514 1.02967 1.03859 1.04346 1.04762 Alpha virt. eigenvalues -- 1.04963 1.05132 1.05591 1.05930 1.06865 Alpha virt. eigenvalues -- 1.07402 1.07433 1.07767 1.08026 1.08618 Alpha virt. eigenvalues -- 1.09100 1.09451 1.10044 1.10365 1.10776 Alpha virt. eigenvalues -- 1.11329 1.11859 1.12406 1.12708 1.13225 Alpha virt. eigenvalues -- 1.13427 1.14403 1.14609 1.15304 1.16222 Alpha virt. eigenvalues -- 1.16302 1.17482 1.18170 1.18547 1.19058 Alpha virt. eigenvalues -- 1.19852 1.20298 1.20644 1.21039 1.21470 Alpha virt. eigenvalues -- 1.22515 1.22633 1.23798 1.24169 1.24762 Alpha virt. eigenvalues -- 1.26358 1.26715 1.27049 1.28600 1.29396 Alpha virt. eigenvalues -- 1.29695 1.29997 1.30458 1.31866 1.32642 Alpha virt. eigenvalues -- 1.33428 1.33684 1.34144 1.34657 1.35523 Alpha virt. eigenvalues -- 1.36038 1.36686 1.37361 1.37664 1.37854 Alpha virt. eigenvalues -- 1.38371 1.38836 1.39865 1.40654 1.41710 Alpha virt. eigenvalues -- 1.42182 1.42481 1.43071 1.44294 1.44744 Alpha virt. eigenvalues -- 1.45268 1.45508 1.46285 1.46447 1.46831 Alpha virt. eigenvalues -- 1.47866 1.48425 1.49390 1.49799 1.50169 Alpha virt. eigenvalues -- 1.50669 1.50977 1.51143 1.52531 1.53475 Alpha virt. eigenvalues -- 1.54016 1.54785 1.55142 1.56784 1.56895 Alpha virt. eigenvalues -- 1.57774 1.58216 1.59717 1.60041 1.60308 Alpha virt. eigenvalues -- 1.60426 1.61146 1.61601 1.61796 1.62038 Alpha virt. eigenvalues -- 1.62570 1.63112 1.63733 1.64576 1.65508 Alpha virt. eigenvalues -- 1.65643 1.65859 1.66503 1.66939 1.67441 Alpha virt. eigenvalues -- 1.68295 1.68624 1.68810 1.69434 1.70059 Alpha virt. eigenvalues -- 1.70435 1.70484 1.70784 1.71134 1.71436 Alpha virt. eigenvalues -- 1.71932 1.72334 1.72799 1.73105 1.73631 Alpha virt. eigenvalues -- 1.73929 1.74210 1.74858 1.75128 1.75740 Alpha virt. eigenvalues -- 1.76341 1.76583 1.77191 1.77879 1.78172 Alpha virt. eigenvalues -- 1.78447 1.78584 1.79077 1.79463 1.79762 Alpha virt. eigenvalues -- 1.80261 1.80488 1.81236 1.81377 1.82123 Alpha virt. eigenvalues -- 1.82589 1.82727 1.83311 1.83886 1.84276 Alpha virt. eigenvalues -- 1.84627 1.85338 1.85801 1.86066 1.86644 Alpha virt. eigenvalues -- 1.86758 1.86889 1.87622 1.87902 1.88564 Alpha virt. eigenvalues -- 1.88976 1.89457 1.89913 1.90241 1.91107 Alpha virt. eigenvalues -- 1.91459 1.92242 1.92500 1.92966 1.94173 Alpha virt. eigenvalues -- 1.94601 1.95183 1.95921 1.96038 1.96585 Alpha virt. eigenvalues -- 1.97097 1.97552 1.97688 1.97897 1.98778 Alpha virt. eigenvalues -- 1.99071 1.99653 1.99740 2.00314 2.00449 Alpha virt. eigenvalues -- 2.00742 2.01686 2.03400 2.03604 2.03820 Alpha virt. eigenvalues -- 2.04038 2.04514 2.05090 2.06573 2.06952 Alpha virt. eigenvalues -- 2.07285 2.07536 2.07787 2.07911 2.08442 Alpha virt. eigenvalues -- 2.08804 2.08953 2.09412 2.09784 2.10040 Alpha virt. eigenvalues -- 2.10538 2.11017 2.12100 2.12459 2.12483 Alpha virt. eigenvalues -- 2.12670 2.14028 2.14537 2.15264 2.15704 Alpha virt. eigenvalues -- 2.16138 2.17183 2.17504 2.17785 2.19101 Alpha virt. eigenvalues -- 2.19638 2.20408 2.20622 2.20903 2.21310 Alpha virt. eigenvalues -- 2.22659 2.23080 2.23935 2.24190 2.24716 Alpha virt. eigenvalues -- 2.25525 2.25816 2.27077 2.27480 2.27520 Alpha virt. eigenvalues -- 2.28213 2.28444 2.29060 2.29638 2.30268 Alpha virt. eigenvalues -- 2.31041 2.31464 2.32184 2.32533 2.33077 Alpha virt. eigenvalues -- 2.35492 2.36386 2.37102 2.37557 2.37943 Alpha virt. eigenvalues -- 2.38460 2.38770 2.39373 2.40642 2.41716 Alpha virt. eigenvalues -- 2.42300 2.42713 2.43736 2.44187 2.45074 Alpha virt. eigenvalues -- 2.45194 2.45568 2.45583 2.46243 2.47910 Alpha virt. eigenvalues -- 2.48199 2.48743 2.49832 2.50308 2.50953 Alpha virt. eigenvalues -- 2.51630 2.52767 2.52844 2.53337 2.54569 Alpha virt. eigenvalues -- 2.55043 2.55577 2.56574 2.57301 2.57811 Alpha virt. eigenvalues -- 2.58273 2.58647 2.59189 2.59494 2.59977 Alpha virt. eigenvalues -- 2.61536 2.62271 2.63266 2.63747 2.64372 Alpha virt. eigenvalues -- 2.65071 2.65594 2.66687 2.67061 2.67434 Alpha virt. eigenvalues -- 2.68225 2.68738 2.69247 2.69717 2.70818 Alpha virt. eigenvalues -- 2.71420 2.72322 2.73165 2.74043 2.74599 Alpha virt. eigenvalues -- 2.76656 2.77413 2.77958 2.79455 2.79744 Alpha virt. eigenvalues -- 2.80446 2.81815 2.82517 2.83575 2.84373 Alpha virt. eigenvalues -- 2.85848 2.86493 2.86891 2.87714 2.88175 Alpha virt. eigenvalues -- 2.88936 2.90259 2.90304 2.92589 2.93088 Alpha virt. eigenvalues -- 2.93742 2.94727 2.96380 2.96747 2.97487 Alpha virt. eigenvalues -- 2.97881 2.98165 3.00157 3.01485 3.02141 Alpha virt. eigenvalues -- 3.02663 3.03808 3.04245 3.06100 3.06820 Alpha virt. eigenvalues -- 3.07509 3.08152 3.09892 3.13400 3.14895 Alpha virt. eigenvalues -- 3.16311 3.17068 3.17325 3.25028 3.69864 Alpha virt. eigenvalues -- 3.75514 3.77885 3.78834 3.89618 3.90877 Alpha virt. eigenvalues -- 3.91965 3.94284 3.94481 3.95394 3.98740 Alpha virt. eigenvalues -- 4.00584 4.03718 4.05425 4.07221 4.09225 Alpha virt. eigenvalues -- 4.11513 4.16931 4.19011 4.20159 4.23534 Alpha virt. eigenvalues -- 4.24130 4.25831 4.27602 4.28317 4.30074 Alpha virt. eigenvalues -- 4.30960 4.32456 4.33565 4.34779 4.35502 Alpha virt. eigenvalues -- 4.37437 4.38159 4.40876 4.43395 4.46911 Alpha virt. eigenvalues -- 4.47489 4.49676 4.50975 4.55476 4.56215 Alpha virt. eigenvalues -- 4.59982 4.63239 4.64941 4.66538 4.69097 Alpha virt. eigenvalues -- 4.71169 4.73597 4.78734 4.85435 4.86400 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.307937 2 C 0.367026 3 C 0.044353 4 C 0.102534 5 C -0.231007 6 H 0.170346 7 H 0.172493 8 H 0.176623 9 H 0.165656 10 O -0.542360 11 O -0.548036 12 O -0.628943 13 H 0.408954 14 O -0.618741 15 H 0.394758 16 C 0.554498 17 O -0.434443 18 O -0.436187 19 C -0.242302 20 H 0.172044 21 H 0.172354 22 H 0.185119 23 C -0.006572 24 C 0.375789 25 C 0.032576 26 C 0.127656 27 C 0.113578 28 H 0.200698 29 H 0.150798 30 H 0.155288 31 H 0.176682 32 H 0.168256 33 O -0.534408 34 O -0.543376 35 O -0.664878 36 H 0.440678 37 O -0.653347 38 H 0.420023 39 C 0.614079 40 O -0.595212 41 O -0.472848 42 C 0.016098 43 C 0.357785 44 C 0.060910 45 C 0.099662 46 C 0.101197 47 H 0.211363 48 H 0.151902 49 H 0.175234 50 H 0.178081 51 H 0.152134 52 O -0.528080 53 O -0.529579 54 O -0.644276 55 H 0.431857 56 O -0.658125 57 H 0.425006 58 C 0.657224 59 O -0.443401 60 O -0.494260 61 C -0.229146 62 H 0.180799 63 H 0.187415 64 H 0.183147 65 C 0.037817 66 C 0.336193 67 C 0.106145 68 C 0.092006 69 C 0.069554 70 H 0.177742 71 H 0.125903 72 H 0.161367 73 H 0.157233 74 H 0.157176 75 O -0.495887 76 O -0.608358 77 H 0.421501 78 O -0.664272 79 H 0.410682 80 O -0.674070 81 H 0.444328 82 C 0.641767 83 O -0.453187 84 O -0.483687 85 H 0.478853 86 C -0.227209 87 H 0.172766 88 H 0.170181 89 H 0.184371 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307937 2 C 0.532682 3 C 0.214699 4 C 0.275028 5 C -0.054384 10 O -0.542360 11 O -0.548036 12 O -0.219989 14 O -0.223983 16 C 0.554498 17 O -0.434443 18 O -0.436187 19 C 0.287215 23 C 0.194126 24 C 0.544046 25 C 0.183375 26 C 0.282944 27 C 0.290260 33 O -0.534408 34 O -0.543376 35 O -0.224199 37 O -0.233325 39 C 0.614079 40 O -0.116359 41 O -0.472848 42 C 0.227461 43 C 0.509919 44 C 0.212812 45 C 0.274896 46 C 0.279278 52 O -0.528080 53 O -0.529579 54 O -0.212419 56 O -0.233119 58 C 0.657224 59 O -0.443401 60 O -0.494260 61 C 0.322214 65 C 0.215559 66 C 0.493369 67 C 0.232048 68 C 0.253373 69 C 0.226786 75 O -0.495887 76 O -0.186856 78 O -0.253589 80 O -0.229742 82 C 0.641767 83 O -0.453187 84 O -0.483687 86 C 0.300108 APT charges: 1 1 C 0.442728 2 C 0.924544 3 C 0.297161 4 C 0.529317 5 C -0.240742 6 H -0.022073 7 H -0.039792 8 H 0.055165 9 H -0.035671 10 O -0.875867 11 O -0.897428 12 O -0.558222 13 H 0.255920 14 O -0.610338 15 H 0.259156 16 C 1.230374 17 O -0.810243 18 O -0.751679 19 C 0.453086 20 H 0.001002 21 H -0.023328 22 H 0.008386 23 C 0.328019 24 C 0.972733 25 C 0.352934 26 C 0.419069 27 C 0.456766 28 H 0.002456 29 H -0.049334 30 H -0.063572 31 H -0.018229 32 H -0.048062 33 O -0.794892 34 O -0.902126 35 O -0.707983 36 H 0.411160 37 O -0.660386 38 H 0.325868 39 C 1.116485 40 O -0.769439 41 O -0.757745 42 C 0.334584 43 C 0.955240 44 C 0.361678 45 C 0.401342 46 C 0.403432 47 H 0.019776 48 H -0.066686 49 H -0.025640 50 H -0.002348 51 H -0.056764 52 O -0.854096 53 O -0.923578 54 O -0.613178 55 H 0.321212 56 O -0.691939 57 H 0.328037 58 C 1.130121 59 O -0.857292 60 O -0.788526 61 C 0.476839 62 H 0.010229 63 H -0.004025 64 H -0.010718 65 C 0.379936 66 C 0.895622 67 C 0.353482 68 C 0.387863 69 C 0.448850 70 H -0.024853 71 H -0.083860 72 H -0.024111 73 H -0.049527 74 H -0.025428 75 O -0.751325 76 O -0.670715 77 H 0.328776 78 O -0.619393 79 H 0.284171 80 O -0.694503 81 H 0.379504 82 C 1.002097 83 O -0.821039 84 O -0.672611 85 H 0.485266 86 C 0.478324 87 H -0.002379 88 H -0.025172 89 H -0.011849 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.442728 2 C 0.888873 3 C 0.275088 4 C 0.489525 5 C -0.185577 10 O -0.875867 11 O -0.897428 12 O -0.302302 14 O -0.351182 16 C 1.230374 17 O -0.810243 18 O -0.751679 19 C 0.439145 23 C 0.330475 24 C 0.924671 25 C 0.303600 26 C 0.355498 27 C 0.438537 33 O -0.794892 34 O -0.902126 35 O -0.296824 37 O -0.334518 39 C 1.116485 40 O -0.284172 41 O -0.757745 42 C 0.354360 43 C 0.898475 44 C 0.294991 45 C 0.375703 46 C 0.401084 52 O -0.854096 53 O -0.923578 54 O -0.291966 56 O -0.363902 58 C 1.130121 59 O -0.857292 60 O -0.788526 61 C 0.472325 65 C 0.355083 66 C 0.870194 67 C 0.269622 68 C 0.363752 69 C 0.399322 75 O -0.751325 76 O -0.341939 78 O -0.335222 80 O -0.314999 82 C 1.002097 83 O -0.821039 84 O -0.672611 86 C 0.438923 Electronic spatial extent (au): = 49432.5391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8723 Y= -2.2077 Z= -6.4369 Tot= 8.9884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -363.7616 YY= -291.6456 ZZ= -301.2485 XY= 35.3536 XZ= 0.6389 YZ= -19.3492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8764 YY= 27.2396 ZZ= 17.6367 XY= 35.3536 XZ= 0.6389 YZ= -19.3492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -405.2997 YYY= -4.0344 ZZZ= -121.0693 XYY= -226.3526 XXY= -46.2293 XXZ= -268.3461 XZZ= 29.7053 YZZ= -35.9317 YYZ= -94.4679 XYZ= 56.1233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59976.1102 YYYY= -6021.4247 ZZZZ= -2967.7329 XXXY= 3765.7785 XXXZ= 12.5836 YYYX= 664.3642 YYYZ= -192.5972 ZZZX= -97.2896 ZZZY= 52.6776 XXYY= -10398.0419 XXZZ= -9386.7858 YYZZ= -1459.4030 XXYZ= -403.0061 YYXZ= -240.8158 ZZXY= 5.7901 N-N= 7.735920814395D+03 E-N=-2.216214378710D+04 KE= 2.832486961156D+03 Exact polarizability: 419.711 3.533 341.381 16.784 1.279 289.483 Approx polarizability: 499.795 11.420 492.582 42.434 14.848 482.782 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 10:25:35 2014, MaxMem= 1048576000 cpu: 10.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 10:25:36 2014, MaxMem= 1048576000 cpu: 6.9 (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 Thu Mar 27 10:25:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 27 10:40:06 2014, MaxMem= 1048576000 cpu: 6944.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.31033452D+00-8.68570156D-01-2.53245265D+00 Polarizability= 4.19711368D+02 3.53322650D+00 3.41381044D+02 1.67836180D+01 1.27892223D+00 2.89483049D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.6969 -0.0018 0.0009 0.0014 1.0535 4.5158 Low frequencies --- 10.1051 11.4189 13.4939 Diagonal vibrational polarizability: 611.9643575 268.4611780 262.1795137 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 9.9493 11.1703 13.0571 Red. masses -- 8.0684 7.5823 6.9638 Frc consts -- 0.0005 0.0006 0.0007 IR Inten -- 0.5169 0.6310 0.5059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.09 0.00 0.05 0.04 0.00 -0.04 -0.05 2 6 0.01 0.00 0.02 -0.04 0.00 0.03 0.02 -0.03 0.05 3 6 0.07 -0.03 0.04 -0.06 0.02 0.07 0.04 -0.02 0.12 4 6 0.06 -0.08 0.08 -0.07 0.05 0.10 0.04 -0.07 0.11 5 6 0.01 -0.10 0.11 -0.03 0.07 0.08 0.02 -0.07 0.01 6 1 0.09 0.00 0.01 -0.09 0.00 0.07 0.05 -0.04 0.18 7 1 0.10 -0.10 0.10 -0.07 0.07 0.12 0.05 -0.04 0.15 8 1 0.01 -0.14 0.14 -0.03 0.09 0.09 0.02 -0.09 -0.02 9 1 -0.02 0.01 0.02 -0.06 -0.02 0.03 0.03 -0.10 0.05 10 8 -0.02 -0.02 0.05 0.00 0.02 0.02 0.00 -0.01 -0.02 11 8 0.03 0.04 -0.01 -0.02 -0.02 0.00 0.02 0.02 0.07 12 8 0.12 -0.04 0.04 -0.03 0.05 0.07 0.02 0.07 0.13 13 1 0.14 0.02 0.01 -0.03 0.03 0.05 0.02 0.10 0.15 14 8 0.03 -0.08 0.09 -0.11 0.02 0.11 0.06 -0.16 0.14 15 1 -0.01 -0.08 0.08 -0.09 0.01 0.09 0.08 -0.21 0.09 16 6 -0.06 -0.10 0.11 0.04 0.08 0.03 -0.02 -0.03 -0.14 17 8 -0.06 -0.08 0.09 0.07 0.08 0.01 -0.04 0.05 -0.19 18 8 -0.11 -0.14 0.14 0.04 0.09 0.03 -0.02 -0.09 -0.18 19 6 0.00 -0.04 0.06 0.07 0.08 0.01 -0.05 0.13 -0.14 20 1 0.05 -0.05 0.08 0.04 0.09 0.03 -0.04 0.14 -0.07 21 1 0.01 -0.05 0.07 0.09 0.10 0.00 -0.06 0.20 -0.18 22 1 -0.01 0.00 0.03 0.07 0.05 0.00 -0.05 0.13 -0.14 23 6 -0.01 0.07 -0.08 -0.03 -0.06 -0.03 -0.01 0.02 0.02 24 6 0.01 0.06 -0.08 0.00 -0.03 -0.06 0.00 0.02 0.02 25 6 0.01 0.06 -0.08 0.01 -0.03 -0.08 0.01 0.03 0.01 26 6 0.01 0.07 -0.07 0.00 -0.03 -0.05 0.01 0.04 0.01 27 6 -0.01 0.05 -0.05 -0.02 -0.04 -0.03 0.00 0.02 0.03 28 1 -0.02 0.07 -0.08 -0.04 -0.08 -0.06 -0.01 0.02 0.01 29 1 0.02 0.06 -0.08 0.02 -0.01 -0.10 0.01 0.03 0.01 30 1 0.02 0.07 -0.08 0.00 -0.03 -0.06 0.03 0.04 -0.02 31 1 -0.04 0.04 -0.04 -0.02 -0.06 -0.03 -0.02 0.00 0.03 32 1 0.00 0.06 -0.08 0.01 0.00 -0.05 0.00 0.03 0.02 33 8 0.01 0.06 -0.09 -0.01 -0.04 -0.04 0.00 0.02 0.02 34 8 0.01 0.05 -0.07 0.00 -0.03 -0.07 0.00 0.02 0.02 35 8 0.01 0.05 -0.08 -0.01 -0.06 -0.11 0.02 0.02 0.01 36 1 0.02 0.05 -0.09 -0.01 -0.05 -0.12 0.02 0.02 0.01 37 8 0.01 0.10 -0.06 0.02 0.00 -0.04 -0.01 0.09 0.01 38 1 0.02 0.09 -0.04 0.01 0.01 -0.01 -0.01 0.08 0.03 39 6 -0.02 0.07 -0.08 -0.05 -0.08 0.00 -0.01 0.02 0.02 40 8 -0.02 0.07 -0.10 -0.05 -0.08 0.00 -0.01 0.02 0.02 41 8 -0.04 0.07 -0.06 -0.07 -0.09 0.02 -0.02 0.02 0.04 42 6 0.00 0.03 -0.07 -0.01 -0.05 -0.07 0.00 0.01 0.01 43 6 0.00 0.01 -0.01 -0.02 -0.04 -0.04 0.01 -0.01 0.02 44 6 0.04 0.03 -0.02 0.00 -0.05 -0.05 0.01 0.01 0.03 45 6 0.03 0.04 -0.06 0.00 -0.05 -0.08 0.01 0.02 0.03 46 6 0.01 0.05 -0.07 0.00 -0.05 -0.07 0.00 0.02 0.02 47 1 0.01 0.04 -0.06 0.00 -0.04 -0.06 -0.01 0.02 0.01 48 1 0.05 0.02 -0.01 0.00 -0.05 -0.05 0.02 0.01 0.05 49 1 0.06 0.04 -0.07 0.02 -0.07 -0.10 0.02 0.03 0.03 50 1 0.01 0.06 -0.08 -0.01 -0.05 -0.07 0.00 0.03 0.02 51 1 -0.01 0.00 -0.01 -0.06 -0.03 -0.03 0.02 -0.02 0.03 52 8 -0.02 0.01 -0.04 -0.01 -0.05 -0.06 0.00 -0.01 0.01 53 8 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 54 8 0.06 0.03 -0.02 0.03 -0.05 -0.04 0.01 0.03 0.02 55 1 0.06 0.02 0.00 0.04 -0.04 -0.02 0.01 0.03 0.02 56 8 0.02 0.05 -0.07 -0.02 -0.04 -0.11 0.01 0.02 0.03 57 1 0.01 0.05 -0.07 -0.02 -0.02 -0.10 0.01 0.01 0.03 58 6 -0.03 0.03 -0.09 -0.01 -0.05 -0.07 -0.01 0.01 0.00 59 8 -0.06 0.02 -0.07 0.00 -0.06 -0.08 -0.01 0.00 -0.01 60 8 -0.02 0.04 -0.12 -0.01 -0.04 -0.07 -0.01 0.02 -0.01 61 6 -0.08 0.02 -0.10 0.00 -0.06 -0.09 -0.02 -0.01 -0.02 62 1 -0.11 0.01 -0.07 0.01 -0.07 -0.09 -0.01 -0.02 -0.03 63 1 -0.06 0.02 -0.10 -0.01 -0.05 -0.09 -0.02 0.00 -0.03 64 1 -0.10 0.02 -0.13 0.01 -0.06 -0.08 -0.01 -0.01 -0.02 65 6 0.01 -0.04 0.07 0.00 0.06 0.09 0.00 -0.03 0.01 66 6 -0.02 -0.04 0.08 0.11 0.06 0.04 -0.03 0.00 -0.09 67 6 -0.05 -0.01 0.06 0.07 0.02 0.00 -0.02 -0.04 -0.09 68 6 -0.06 -0.01 0.05 -0.01 0.00 0.02 0.00 -0.08 -0.05 69 6 -0.01 -0.01 0.04 -0.02 0.01 0.04 0.00 -0.05 0.00 70 1 0.00 -0.05 0.08 -0.04 0.08 0.13 0.01 -0.07 0.02 71 1 -0.04 0.00 0.03 0.09 0.00 -0.05 -0.03 -0.01 -0.09 72 1 -0.07 -0.02 0.07 -0.02 0.02 0.05 0.00 -0.11 -0.06 73 1 -0.01 0.00 0.03 -0.08 0.00 0.05 0.01 -0.08 0.03 74 1 0.01 -0.04 0.06 0.13 0.05 0.02 -0.03 0.04 -0.07 75 8 -0.01 -0.06 0.09 0.06 0.09 0.10 -0.01 -0.02 -0.05 76 8 -0.02 -0.06 0.10 0.17 0.09 0.06 -0.04 0.02 -0.14 77 1 -0.05 -0.06 0.11 0.15 0.08 0.06 -0.04 -0.02 -0.16 78 8 -0.09 -0.02 0.08 0.07 0.02 0.00 -0.03 -0.06 -0.15 79 1 -0.11 0.00 0.07 0.04 -0.01 -0.02 -0.02 -0.10 -0.15 80 8 -0.08 0.02 0.03 -0.04 -0.05 -0.02 0.00 -0.11 -0.05 81 1 -0.07 0.02 0.00 -0.02 -0.06 -0.05 0.00 -0.07 -0.03 82 6 0.05 -0.05 0.05 0.01 0.08 0.10 0.01 0.02 0.05 83 8 0.08 -0.05 0.04 -0.08 0.08 0.13 0.03 0.01 0.10 84 8 0.07 -0.06 0.05 0.09 0.08 0.08 0.00 0.08 0.03 85 1 -0.01 0.06 -0.11 -0.04 -0.07 -0.02 0.00 0.02 0.01 86 6 0.13 -0.06 0.03 -0.08 0.08 0.14 0.04 0.05 0.15 87 1 0.15 -0.06 0.02 -0.17 0.08 0.16 0.06 0.03 0.19 88 1 0.13 -0.03 0.01 -0.05 0.03 0.07 0.04 0.09 0.15 89 1 0.14 -0.09 0.04 -0.02 0.15 0.18 0.03 0.08 0.14 4 5 6 A A A Frequencies -- 20.1740 21.7547 29.7283 Red. masses -- 6.0075 6.3825 6.6567 Frc consts -- 0.0014 0.0018 0.0035 IR Inten -- 0.3862 0.1449 2.2975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.03 -0.02 0.00 -0.06 0.00 -0.04 2 6 0.01 0.00 0.03 0.01 0.05 -0.02 -0.02 0.05 0.03 3 6 0.01 0.00 0.05 0.05 0.02 -0.05 -0.02 0.03 -0.02 4 6 0.02 -0.02 0.04 0.05 -0.01 -0.06 0.01 0.01 -0.10 5 6 0.01 -0.01 -0.01 0.00 -0.04 -0.02 -0.03 -0.01 -0.10 6 1 0.02 -0.01 0.07 0.08 0.05 -0.07 0.02 0.04 0.00 7 1 0.02 0.00 0.05 0.07 -0.05 -0.08 -0.01 -0.02 -0.14 8 1 0.01 -0.02 -0.03 0.00 -0.07 -0.01 -0.03 -0.03 -0.13 9 1 0.02 -0.03 0.03 0.02 0.07 -0.01 0.03 0.05 0.03 10 8 0.00 0.00 0.00 -0.03 0.02 0.00 -0.07 0.03 0.01 11 8 0.01 0.01 0.03 0.00 0.08 0.00 -0.04 0.07 0.09 12 8 0.00 0.03 0.05 0.04 -0.01 -0.05 -0.10 0.01 -0.02 13 1 0.00 0.03 0.06 0.05 0.04 -0.05 -0.11 0.03 0.03 14 8 0.03 -0.05 0.05 0.07 0.02 -0.07 0.09 0.04 -0.11 15 1 0.05 -0.07 0.03 0.04 0.04 -0.05 0.10 0.05 -0.09 16 6 0.00 0.00 -0.06 -0.08 -0.05 0.04 -0.11 -0.03 -0.02 17 8 -0.01 0.03 -0.08 -0.10 -0.05 0.05 -0.14 -0.03 0.00 18 8 0.00 -0.02 -0.08 -0.11 -0.08 0.06 -0.11 -0.04 -0.02 19 6 -0.03 0.06 -0.05 -0.05 -0.04 0.02 -0.13 -0.03 -0.01 20 1 -0.03 0.06 -0.02 -0.01 -0.05 0.01 -0.11 -0.03 -0.02 21 1 -0.03 0.09 -0.07 -0.06 -0.06 0.04 -0.15 -0.04 0.00 22 1 -0.03 0.04 -0.05 -0.06 0.01 0.01 -0.13 0.00 0.00 23 6 -0.01 0.05 0.01 0.00 0.05 0.00 -0.03 0.00 0.08 24 6 0.00 -0.03 0.02 0.00 0.06 0.00 0.02 0.02 0.04 25 6 0.01 -0.01 0.07 0.02 0.06 -0.03 0.02 0.02 0.03 26 6 0.00 0.01 0.07 0.02 0.08 -0.04 0.02 0.04 0.06 27 6 -0.01 0.03 0.04 0.01 0.07 -0.02 -0.01 0.03 0.08 28 1 -0.01 0.07 0.03 0.02 0.03 -0.01 -0.03 -0.03 0.05 29 1 0.01 -0.04 0.09 0.02 0.08 -0.04 0.05 0.04 0.02 30 1 0.02 0.02 0.08 0.04 0.09 -0.06 0.02 0.04 0.06 31 1 -0.03 0.05 0.06 0.01 0.06 -0.03 0.00 0.04 0.07 32 1 0.00 -0.06 0.01 -0.01 0.08 0.00 0.04 0.04 0.05 33 8 0.00 0.01 -0.01 -0.01 0.05 0.01 -0.02 0.01 0.07 34 8 0.00 -0.03 0.02 0.00 0.03 0.01 0.02 0.00 0.00 35 8 0.01 0.03 0.09 0.04 0.04 -0.03 0.00 0.00 0.01 36 1 0.01 0.01 0.11 0.05 0.02 -0.04 0.01 0.00 -0.02 37 8 -0.01 -0.01 0.06 0.00 0.12 -0.03 0.03 0.05 0.07 38 1 0.00 -0.01 0.04 0.00 0.11 -0.03 0.02 0.05 0.08 39 6 -0.02 0.08 -0.04 0.00 0.04 0.02 -0.07 -0.02 0.12 40 8 -0.01 0.08 -0.09 -0.02 0.03 0.04 -0.09 -0.03 0.13 41 8 -0.02 0.11 -0.03 0.01 0.04 0.01 -0.09 -0.03 0.13 42 6 0.00 -0.01 -0.03 -0.01 -0.03 0.03 -0.01 -0.02 -0.03 43 6 0.00 -0.03 0.02 0.02 -0.04 -0.02 0.00 -0.02 -0.04 44 6 0.00 0.01 0.05 0.02 -0.06 -0.03 0.00 -0.03 -0.04 45 6 0.00 0.01 0.06 0.03 -0.03 -0.02 0.00 -0.02 -0.04 46 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 47 1 -0.01 0.03 -0.03 -0.02 -0.06 0.04 -0.02 -0.01 -0.04 48 1 0.00 0.01 0.08 0.04 -0.07 -0.06 0.00 -0.03 -0.06 49 1 -0.01 0.05 0.07 0.02 -0.04 -0.03 0.00 -0.03 -0.04 50 1 -0.01 0.03 0.00 0.00 -0.02 0.02 -0.03 -0.01 0.00 51 1 0.00 -0.05 0.04 0.03 -0.02 -0.04 -0.01 -0.01 -0.04 52 8 0.00 -0.04 -0.01 0.01 -0.02 0.01 0.01 -0.03 -0.04 53 8 0.00 -0.02 0.01 0.01 -0.07 -0.01 0.01 0.00 -0.03 54 8 -0.01 0.05 0.03 0.00 -0.10 -0.02 0.00 -0.04 -0.04 55 1 -0.01 0.01 0.03 0.00 -0.11 -0.02 0.00 -0.03 -0.04 56 8 0.01 -0.02 0.09 0.05 0.00 -0.04 0.01 -0.01 -0.05 57 1 0.01 -0.04 0.07 0.04 0.02 -0.03 0.02 0.01 -0.04 58 6 0.00 -0.02 -0.08 -0.04 0.00 0.08 0.01 -0.03 -0.04 59 8 0.01 -0.07 -0.11 -0.04 0.02 0.09 0.09 -0.07 -0.11 60 8 -0.01 0.00 -0.09 -0.05 0.00 0.10 -0.03 -0.01 0.01 61 6 0.01 -0.09 -0.17 -0.07 0.04 0.14 0.13 -0.09 -0.13 62 1 0.02 -0.13 -0.18 -0.06 0.05 0.14 0.19 -0.12 -0.20 63 1 0.01 -0.05 -0.20 -0.09 0.01 0.16 0.06 -0.05 -0.17 64 1 0.02 -0.11 -0.16 -0.06 0.08 0.15 0.16 -0.10 -0.05 65 6 0.00 0.02 -0.01 0.01 0.00 0.00 0.02 0.02 0.02 66 6 0.07 -0.02 0.06 0.09 -0.01 -0.03 0.06 0.01 0.02 67 6 0.06 0.00 0.06 0.08 -0.04 -0.05 0.03 0.01 0.00 68 6 0.03 0.03 0.03 0.04 -0.06 -0.03 0.01 0.01 0.00 69 6 0.01 0.01 0.00 0.01 -0.05 -0.01 0.00 0.01 -0.01 70 1 -0.01 0.07 -0.04 -0.01 0.03 0.00 0.00 0.02 0.03 71 1 0.07 -0.03 0.05 0.09 -0.05 -0.06 0.04 0.00 -0.02 72 1 0.02 0.06 0.05 0.04 -0.04 -0.02 0.00 0.03 0.01 73 1 0.01 0.03 -0.01 -0.02 -0.06 0.00 -0.02 0.01 -0.01 74 1 0.07 -0.06 0.04 0.10 -0.02 -0.03 0.07 0.00 0.00 75 8 0.04 0.02 0.04 0.06 0.02 0.00 0.04 0.02 0.03 76 8 0.10 -0.02 0.11 0.14 0.02 -0.02 0.08 0.01 0.04 77 1 0.10 0.01 0.13 0.13 0.01 -0.02 0.07 0.02 0.05 78 8 0.08 0.03 0.10 0.09 -0.04 -0.06 0.03 0.02 0.02 79 1 0.06 0.04 0.10 0.08 -0.06 -0.07 0.02 0.03 0.02 80 8 0.02 0.04 0.02 0.04 -0.10 -0.04 -0.01 0.01 -0.02 81 1 0.02 0.00 0.00 0.04 -0.08 -0.04 0.00 -0.01 -0.03 82 6 -0.04 -0.04 -0.05 -0.03 0.00 0.00 0.05 0.01 0.01 83 8 -0.14 -0.02 -0.10 -0.18 0.01 0.03 0.14 0.01 -0.02 84 8 0.00 -0.10 -0.04 0.06 -0.01 -0.01 0.02 0.01 0.01 85 1 -0.01 0.05 -0.08 -0.03 0.03 0.05 -0.06 -0.02 0.10 86 6 -0.21 -0.07 -0.14 -0.24 0.00 0.04 0.21 0.01 -0.04 87 1 -0.31 -0.04 -0.17 -0.39 0.01 0.07 0.29 0.00 -0.06 88 1 -0.20 -0.18 -0.16 -0.21 -0.12 -0.02 0.20 0.08 -0.02 89 1 -0.18 -0.04 -0.12 -0.18 0.11 0.08 0.19 -0.07 -0.04 7 8 9 A A A Frequencies -- 34.7076 37.7942 43.1192 Red. masses -- 5.4162 6.4402 6.3943 Frc consts -- 0.0038 0.0054 0.0070 IR Inten -- 0.1676 3.0852 1.3973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.00 -0.04 0.00 -0.01 0.02 2 6 0.01 0.01 -0.01 0.02 -0.03 0.04 -0.01 -0.01 -0.02 3 6 0.01 0.00 -0.01 -0.01 -0.02 0.03 -0.01 -0.01 -0.01 4 6 0.01 0.01 -0.01 0.01 0.00 -0.04 -0.02 -0.01 0.04 5 6 0.01 0.00 0.00 0.02 0.01 -0.07 -0.01 -0.01 0.04 6 1 0.01 0.01 -0.02 0.00 -0.03 0.06 -0.02 -0.01 -0.02 7 1 0.01 0.00 -0.02 -0.03 0.01 -0.06 0.00 0.00 0.07 8 1 0.01 0.00 0.01 0.03 0.02 -0.11 -0.01 0.00 0.06 9 1 0.01 0.01 -0.01 0.05 -0.05 0.04 -0.04 -0.01 -0.02 10 8 0.01 0.01 -0.01 0.02 -0.02 0.01 0.00 -0.01 -0.01 11 8 0.01 0.01 -0.01 0.01 -0.04 0.07 0.00 -0.02 -0.05 12 8 0.01 0.00 -0.02 -0.08 0.00 0.03 0.04 -0.01 -0.01 13 1 0.01 0.01 -0.02 -0.10 -0.04 0.08 0.05 -0.03 -0.04 14 8 0.01 0.02 -0.02 0.07 0.00 -0.04 -0.07 -0.03 0.05 15 1 0.00 0.03 -0.01 0.10 -0.01 -0.04 -0.08 -0.03 0.04 16 6 0.00 0.00 0.02 0.05 0.01 -0.04 0.01 0.00 0.00 17 8 0.00 -0.01 0.02 0.01 -0.04 0.02 0.03 0.02 -0.02 18 8 0.00 0.00 0.02 0.11 0.06 -0.08 0.00 -0.01 0.00 19 6 0.01 -0.01 0.01 -0.06 -0.10 0.03 0.03 0.03 -0.01 20 1 0.03 -0.02 0.00 -0.08 -0.10 -0.02 0.01 0.04 0.01 21 1 0.01 -0.02 0.02 -0.09 -0.13 0.04 0.04 0.05 -0.02 22 1 0.01 0.00 0.01 -0.05 -0.11 0.08 0.03 0.01 -0.02 23 6 0.02 -0.03 0.01 0.01 -0.01 0.06 -0.01 0.04 -0.01 24 6 0.01 0.04 -0.01 0.04 0.00 0.03 -0.04 0.00 0.02 25 6 0.00 0.03 -0.06 0.01 -0.01 0.06 -0.05 0.00 0.04 26 6 0.01 0.02 -0.05 0.01 -0.05 0.10 -0.05 -0.01 0.01 27 6 0.02 -0.01 -0.03 0.01 -0.03 0.08 -0.02 0.01 -0.02 28 1 0.02 -0.05 -0.02 -0.02 0.00 0.05 0.00 0.07 0.02 29 1 0.00 0.06 -0.08 0.02 -0.02 0.07 -0.07 -0.02 0.05 30 1 0.00 0.01 -0.08 -0.03 -0.05 0.14 -0.05 -0.01 0.03 31 1 0.03 -0.04 -0.05 0.00 -0.01 0.10 -0.02 0.02 -0.01 32 1 0.00 0.08 0.00 0.09 -0.01 0.04 -0.04 -0.02 0.01 33 8 0.02 0.01 0.02 0.04 -0.01 0.04 -0.03 0.02 0.00 34 8 0.01 0.05 0.00 0.04 0.04 -0.02 -0.04 0.02 0.02 35 8 0.01 0.00 -0.07 -0.04 0.01 0.06 -0.05 0.04 0.06 36 1 0.00 0.02 -0.07 -0.03 0.01 0.03 -0.04 0.01 0.06 37 8 0.01 0.05 -0.04 0.05 -0.09 0.10 -0.06 -0.05 0.00 38 1 0.00 0.05 -0.03 0.06 -0.10 0.10 -0.05 -0.05 -0.02 39 6 0.02 -0.06 0.06 0.00 0.00 0.05 0.04 0.07 -0.06 40 8 0.02 -0.06 0.10 0.01 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-0.05 -0.04 0.08 0.07 0.01 0.14 78 8 -0.12 -0.03 -0.02 -0.19 -0.02 -0.05 -0.18 -0.04 -0.10 79 1 -0.10 -0.01 -0.01 -0.21 0.02 -0.06 -0.19 0.01 -0.10 80 8 -0.02 -0.01 0.02 -0.07 -0.01 -0.05 -0.05 -0.10 -0.07 81 1 -0.03 0.01 0.03 -0.06 0.02 -0.05 -0.05 -0.05 -0.06 82 6 -0.03 -0.04 0.01 0.07 -0.03 0.01 0.02 -0.01 0.01 83 8 -0.14 -0.04 0.04 -0.09 -0.02 0.04 0.04 0.00 -0.02 84 8 0.04 -0.04 -0.01 0.22 -0.04 -0.02 0.04 -0.04 0.02 85 1 0.03 -0.02 0.09 0.04 0.00 -0.01 -0.01 0.05 0.01 86 6 -0.20 -0.04 0.05 -0.08 -0.03 0.03 0.10 -0.03 -0.06 87 1 -0.32 -0.03 0.08 -0.24 -0.02 0.06 0.12 -0.02 -0.09 88 1 -0.18 -0.13 0.01 -0.02 -0.14 -0.09 0.11 -0.01 -0.09 89 1 -0.16 0.06 0.07 0.03 0.07 0.11 0.12 -0.08 -0.04 10 11 12 A A A Frequencies -- 45.6097 46.0145 62.0335 Red. masses -- 6.7521 5.6181 7.6158 Frc consts -- 0.0083 0.0070 0.0173 IR Inten -- 0.6640 2.7238 2.8994 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 -0.02 0.05 -0.06 0.02 -0.01 2 6 0.01 0.01 0.01 -0.01 0.02 -0.01 -0.05 0.04 -0.04 3 6 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.04 -0.01 4 6 0.02 -0.01 0.00 0.00 0.00 -0.05 -0.05 0.01 0.05 5 6 0.01 -0.01 0.00 -0.01 -0.02 0.02 -0.06 0.01 0.03 6 1 0.02 0.01 0.00 0.01 0.02 -0.14 -0.04 0.04 -0.01 7 1 0.02 -0.01 0.00 0.01 -0.04 -0.08 -0.02 0.03 0.10 8 1 0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.06 0.00 0.07 9 1 0.01 0.01 0.01 0.00 0.07 0.00 -0.06 0.03 -0.04 10 8 0.01 0.00 0.01 -0.02 -0.01 0.05 -0.06 0.05 -0.05 11 8 0.01 0.01 0.01 -0.01 0.00 0.00 -0.05 0.04 -0.05 12 8 0.02 -0.01 0.00 0.03 -0.11 -0.08 0.01 0.07 -0.01 13 1 0.02 -0.01 0.00 0.03 -0.10 -0.11 0.03 0.09 -0.04 14 8 0.03 0.00 0.00 -0.03 0.07 -0.07 -0.11 -0.03 0.07 15 1 0.02 0.00 0.00 -0.03 0.10 -0.04 -0.12 -0.06 0.04 16 6 0.00 -0.01 -0.01 -0.05 -0.03 0.03 -0.08 0.01 0.00 17 8 0.01 0.02 -0.03 0.09 0.12 -0.14 -0.13 -0.01 0.04 18 8 -0.02 -0.03 0.00 -0.20 -0.16 0.14 -0.08 0.01 -0.01 19 6 0.02 0.04 -0.02 0.18 0.27 -0.12 -0.11 -0.03 0.01 20 1 0.01 0.05 0.01 0.17 0.30 0.06 -0.07 -0.04 -0.02 21 1 0.03 0.07 -0.03 0.28 0.41 -0.18 -0.11 -0.06 0.03 22 1 0.02 0.02 -0.03 0.17 0.21 -0.23 -0.11 0.01 0.00 23 6 0.00 0.05 0.01 0.00 -0.03 0.03 -0.03 -0.03 -0.05 24 6 0.01 -0.02 0.01 0.02 -0.02 0.02 -0.02 -0.07 -0.03 25 6 0.01 -0.01 0.06 0.01 -0.02 0.03 0.02 -0.05 -0.02 26 6 0.01 -0.01 0.07 0.01 -0.03 0.04 0.01 0.01 -0.06 27 6 0.00 0.03 0.04 0.01 -0.01 0.03 -0.01 0.00 -0.06 28 1 0.00 0.08 0.04 0.00 -0.03 0.02 -0.01 -0.05 -0.06 29 1 0.02 -0.03 0.08 0.01 -0.03 0.04 0.01 -0.07 -0.01 30 1 0.00 0.00 0.11 0.00 -0.03 0.07 0.07 0.03 -0.09 31 1 -0.01 0.06 0.06 0.02 0.00 0.03 0.00 0.01 -0.06 32 1 0.04 -0.04 0.01 0.03 -0.03 0.02 -0.06 -0.09 -0.04 33 8 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.02 -0.05 -0.06 34 8 0.02 -0.02 -0.02 0.02 -0.01 0.01 -0.02 -0.11 0.02 35 8 -0.01 0.02 0.07 0.00 -0.02 0.03 0.08 -0.05 0.01 36 1 0.02 -0.02 0.05 -0.01 -0.01 0.03 0.04 -0.02 0.08 37 8 0.02 -0.05 0.06 0.03 -0.06 0.04 -0.04 0.05 -0.07 38 1 0.02 -0.05 0.04 0.02 -0.05 0.03 -0.07 0.08 -0.08 39 6 0.01 0.09 -0.05 -0.01 -0.03 0.04 -0.05 -0.04 -0.03 40 8 0.01 0.08 -0.06 -0.01 -0.03 0.03 -0.06 -0.04 -0.03 41 8 0.03 0.12 -0.07 -0.02 -0.03 0.05 -0.06 -0.04 -0.02 42 6 -0.01 -0.06 -0.02 0.01 0.01 -0.02 0.05 -0.01 0.02 43 6 -0.01 -0.02 -0.10 0.01 0.01 0.00 0.05 0.01 0.01 44 6 -0.02 -0.09 -0.13 0.00 0.02 0.01 -0.01 0.03 0.06 45 6 -0.02 -0.07 -0.08 0.00 0.01 0.02 0.00 0.00 0.12 46 6 -0.01 -0.06 -0.03 0.01 0.01 0.00 0.03 -0.03 0.04 47 1 -0.03 -0.09 -0.03 0.01 0.02 -0.02 0.02 0.00 0.00 48 1 -0.01 -0.09 -0.19 -0.01 0.03 0.02 -0.03 0.04 0.08 49 1 -0.05 -0.09 -0.07 0.00 0.02 0.02 -0.05 0.07 0.16 50 1 -0.03 -0.09 -0.01 0.00 0.01 0.00 0.06 -0.01 0.01 51 1 -0.03 0.02 -0.12 0.00 0.00 0.01 0.06 -0.02 0.03 52 8 0.01 -0.02 -0.06 0.01 0.00 -0.02 0.07 -0.02 0.00 53 8 0.00 -0.01 -0.07 0.01 0.03 -0.01 0.05 0.06 -0.04 54 8 -0.04 -0.16 -0.10 0.00 0.04 0.00 -0.05 0.08 0.03 55 1 -0.04 -0.12 -0.12 0.00 0.03 0.00 -0.06 0.04 0.02 56 8 0.04 -0.05 -0.08 0.00 0.00 0.03 0.02 -0.08 0.21 57 1 0.06 -0.04 -0.07 0.00 -0.01 0.02 -0.01 -0.14 0.16 58 6 0.01 -0.04 0.03 0.01 0.01 -0.02 0.06 -0.02 0.02 59 8 0.09 -0.04 -0.02 -0.03 0.02 0.01 0.03 0.01 0.05 60 8 -0.04 -0.04 0.11 0.03 0.00 -0.05 0.07 -0.02 0.00 61 6 0.12 -0.04 0.02 -0.05 0.03 0.02 0.02 0.01 0.07 62 1 0.20 -0.04 -0.05 -0.09 0.05 0.06 -0.01 0.04 0.10 63 1 0.05 -0.04 0.01 -0.01 0.02 0.04 0.06 -0.01 0.09 64 1 0.16 -0.03 0.11 -0.07 0.04 -0.04 0.01 0.02 0.03 65 6 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.07 -0.01 -0.03 66 6 -0.13 0.00 0.02 0.01 0.00 0.00 0.01 0.01 -0.01 67 6 -0.04 0.01 0.09 -0.02 0.01 -0.02 -0.01 0.04 -0.02 68 6 -0.03 0.06 0.04 -0.01 0.01 -0.01 0.04 0.05 -0.02 69 6 -0.01 0.03 -0.03 0.01 0.01 0.00 0.06 0.04 -0.04 70 1 0.01 -0.07 0.01 0.01 0.00 0.00 0.07 -0.03 -0.01 71 1 -0.06 -0.04 0.15 -0.02 0.04 -0.04 -0.01 0.08 -0.02 72 1 -0.03 0.08 0.04 -0.01 -0.01 -0.01 0.05 0.03 -0.04 73 1 -0.02 0.07 -0.08 0.01 0.01 0.00 0.08 0.05 -0.05 74 1 -0.18 0.02 0.07 0.03 0.00 -0.02 0.03 0.03 -0.02 75 8 -0.07 -0.04 -0.04 0.01 0.00 0.01 0.04 -0.02 -0.01 76 8 -0.20 -0.02 -0.05 0.01 -0.01 0.02 -0.03 -0.02 -0.01 77 1 -0.13 -0.01 -0.06 -0.02 -0.01 0.02 -0.05 -0.02 -0.01 78 8 0.04 0.06 0.11 -0.06 0.00 -0.02 -0.05 0.03 -0.01 79 1 0.07 0.05 0.12 -0.06 0.01 -0.02 -0.03 0.06 0.00 80 8 -0.03 0.12 0.05 -0.01 0.01 -0.01 0.06 0.08 0.00 81 1 -0.03 0.08 0.04 -0.01 0.01 -0.01 0.05 0.06 0.02 82 6 0.04 0.03 0.01 0.02 0.00 0.00 0.14 0.00 -0.04 83 8 -0.06 0.01 0.10 -0.01 0.00 0.00 -0.02 0.00 0.01 84 8 0.16 0.07 -0.02 0.06 -0.01 -0.01 0.34 -0.01 -0.07 85 1 -0.03 0.04 -0.02 0.01 -0.03 0.01 -0.06 -0.03 -0.03 86 6 -0.04 0.06 0.14 -0.01 -0.01 -0.01 0.05 0.00 -0.01 87 1 -0.16 0.05 0.22 -0.05 0.00 0.00 -0.17 0.01 0.05 88 1 0.00 0.01 0.04 0.00 -0.04 -0.04 0.14 -0.12 -0.20 89 1 0.04 0.17 0.20 0.02 0.01 0.01 0.22 0.12 0.13 13 14 15 A A A Frequencies -- 67.0914 69.3232 71.7177 Red. masses -- 7.0435 7.0229 6.5976 Frc consts -- 0.0187 0.0199 0.0200 IR Inten -- 0.2068 1.8908 2.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 0.05 0.00 0.06 0.02 -0.01 -0.08 2 6 0.04 -0.01 -0.01 0.06 0.05 0.00 0.03 -0.02 -0.10 3 6 0.02 0.04 0.10 0.10 -0.01 -0.09 0.02 0.01 0.00 4 6 0.06 0.01 -0.02 0.07 0.00 0.01 0.01 -0.02 0.03 5 6 0.03 -0.01 -0.03 0.07 0.00 0.03 0.00 -0.02 0.03 6 1 0.05 -0.01 0.24 0.09 0.05 -0.21 0.01 -0.02 0.05 7 1 0.02 -0.02 -0.08 0.11 0.00 0.04 0.03 -0.01 0.05 8 1 0.02 -0.03 0.04 0.07 -0.01 -0.02 -0.01 -0.04 0.14 9 1 0.07 -0.12 -0.01 0.02 0.14 0.01 0.06 -0.11 -0.10 10 8 0.03 0.04 -0.13 0.05 -0.01 0.11 0.03 0.02 -0.20 11 8 0.03 0.03 0.03 0.06 0.03 -0.02 0.01 0.00 -0.06 12 8 -0.09 0.22 0.11 0.20 -0.16 -0.10 0.05 0.12 0.01 13 1 -0.13 0.16 0.19 0.24 -0.07 -0.17 0.05 0.08 -0.01 14 8 0.23 0.04 -0.04 -0.04 0.00 0.02 0.00 -0.05 0.04 15 1 0.09 0.08 -0.01 0.03 -0.02 0.01 -0.09 -0.05 0.02 16 6 0.00 -0.02 0.03 0.06 0.02 -0.02 0.04 -0.02 0.01 17 8 0.06 -0.05 0.02 -0.02 0.03 0.01 0.12 -0.06 0.00 18 8 -0.08 -0.03 0.13 0.14 0.03 -0.11 -0.02 0.01 0.09 19 6 0.14 -0.07 -0.04 -0.08 0.05 0.06 0.17 -0.12 -0.06 20 1 0.22 -0.09 -0.10 -0.10 0.06 0.08 0.21 -0.14 -0.14 21 1 0.15 -0.14 0.00 -0.11 0.08 0.03 0.18 -0.19 -0.01 22 1 0.13 0.02 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-0.08 0.21 41 8 -0.01 0.02 -0.03 0.06 0.02 0.01 0.11 0.02 -0.01 42 6 0.02 -0.06 0.00 -0.03 -0.05 -0.01 -0.07 0.02 -0.01 43 6 -0.02 -0.01 0.01 -0.03 -0.03 -0.02 -0.02 -0.02 -0.02 44 6 -0.03 -0.04 -0.01 -0.04 -0.05 -0.02 -0.03 0.01 0.00 45 6 -0.02 -0.06 0.02 -0.03 -0.04 0.02 -0.03 0.04 0.04 46 6 0.01 -0.07 0.01 -0.03 -0.03 0.03 -0.05 0.05 0.03 47 1 0.01 -0.06 0.00 -0.07 -0.05 -0.03 -0.11 0.03 -0.03 48 1 -0.04 -0.04 -0.02 -0.03 -0.05 -0.04 -0.01 0.00 0.01 49 1 -0.05 -0.04 0.03 -0.07 -0.02 0.05 -0.04 0.06 0.04 50 1 0.01 -0.07 0.01 -0.05 -0.02 0.04 -0.08 0.08 0.04 51 1 -0.06 0.00 0.01 -0.07 -0.03 -0.01 -0.01 -0.04 -0.01 52 8 0.02 -0.05 0.00 0.01 -0.07 -0.04 -0.03 -0.02 -0.03 53 8 0.00 0.05 0.02 -0.01 0.03 -0.02 -0.03 -0.02 -0.04 54 8 -0.02 -0.06 0.01 -0.07 -0.08 -0.01 -0.08 0.02 -0.01 55 1 -0.02 -0.02 -0.01 -0.07 -0.05 -0.04 -0.08 -0.01 -0.02 56 8 0.01 -0.08 0.05 0.03 -0.05 0.06 0.00 0.04 0.05 57 1 0.00 -0.10 0.03 0.02 -0.06 0.05 0.00 0.04 0.05 58 6 0.02 -0.06 0.00 -0.05 -0.05 -0.03 -0.08 0.02 -0.02 59 8 -0.01 -0.05 0.03 -0.07 -0.08 -0.03 -0.06 -0.02 -0.06 60 8 0.03 -0.06 -0.02 -0.05 -0.03 -0.05 -0.11 0.05 -0.01 61 6 -0.02 -0.05 0.02 -0.10 -0.08 -0.07 -0.08 -0.03 -0.09 62 1 -0.06 -0.03 0.06 -0.13 -0.11 -0.05 -0.04 -0.08 -0.14 63 1 0.03 -0.06 0.04 -0.08 -0.07 -0.08 -0.14 0.00 -0.13 64 1 -0.04 -0.05 -0.03 -0.11 -0.08 -0.10 -0.06 -0.01 -0.04 65 6 -0.02 0.05 0.00 -0.02 0.04 -0.01 -0.01 -0.01 0.00 66 6 -0.02 0.04 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 67 6 -0.09 0.08 -0.04 -0.07 0.07 -0.03 0.03 -0.03 0.02 68 6 -0.02 0.04 0.00 -0.03 0.05 -0.01 -0.02 0.00 -0.01 69 6 -0.01 0.05 0.02 -0.02 0.05 -0.01 -0.03 -0.01 -0.03 70 1 -0.01 0.05 -0.01 -0.02 0.05 -0.01 -0.03 -0.01 0.02 71 1 -0.09 0.19 -0.08 -0.07 0.14 -0.05 0.04 -0.11 0.03 72 1 0.00 0.00 -0.04 -0.02 0.02 -0.03 -0.04 0.03 0.02 73 1 -0.01 0.04 0.02 -0.03 0.05 -0.01 -0.04 -0.01 -0.04 74 1 0.03 0.02 -0.05 0.02 0.02 -0.03 -0.02 0.00 0.02 75 8 -0.03 0.04 0.01 -0.03 0.04 0.01 0.00 -0.01 0.00 76 8 0.00 0.02 0.07 -0.01 0.02 0.06 0.00 0.01 -0.03 77 1 -0.10 0.02 0.09 -0.08 0.02 0.07 0.05 0.01 -0.04 78 8 -0.24 0.01 -0.06 -0.18 0.03 -0.03 0.12 0.01 0.04 79 1 -0.22 0.07 -0.05 -0.17 0.07 -0.03 0.11 -0.02 0.03 80 8 0.01 0.03 0.02 -0.01 0.05 0.01 -0.04 0.00 -0.03 81 1 0.00 0.04 0.04 -0.02 0.04 0.01 -0.03 -0.02 -0.05 82 6 -0.05 0.04 0.00 -0.02 0.04 -0.01 0.04 -0.01 -0.01 83 8 -0.01 0.04 -0.03 -0.01 0.04 -0.02 -0.01 -0.01 0.01 84 8 -0.11 0.03 0.01 -0.03 0.03 -0.01 0.14 -0.01 -0.03 85 1 -0.01 -0.02 -0.04 -0.06 -0.08 0.13 -0.07 -0.07 0.20 86 6 -0.05 0.03 -0.03 -0.01 0.04 -0.02 0.07 -0.01 -0.01 87 1 0.02 0.03 -0.05 0.01 0.04 -0.03 -0.02 0.00 0.02 88 1 -0.08 0.06 0.05 -0.01 0.05 -0.02 0.13 -0.04 -0.13 89 1 -0.11 -0.01 -0.07 -0.02 0.02 -0.03 0.17 0.03 0.08 16 17 18 A A A Frequencies -- 75.8122 78.9254 91.6349 Red. masses -- 7.5059 7.5642 5.3440 Frc consts -- 0.0254 0.0278 0.0264 IR Inten -- 0.1161 6.0155 0.6180 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 -0.05 0.04 -0.06 0.00 0.00 -0.01 2 6 0.00 -0.03 0.06 -0.02 0.08 -0.11 0.00 0.01 -0.01 3 6 -0.02 -0.02 0.05 0.00 0.07 -0.07 0.01 0.01 -0.01 4 6 0.01 0.01 -0.03 -0.04 0.02 0.06 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 -0.05 0.01 0.04 0.00 0.00 0.00 6 1 -0.01 -0.03 0.07 -0.01 0.08 -0.11 0.01 0.01 -0.02 7 1 -0.04 -0.01 -0.10 0.04 0.05 0.17 0.01 0.01 0.02 8 1 0.02 0.03 -0.05 -0.06 -0.02 0.13 0.00 0.00 0.00 9 1 -0.02 -0.02 0.06 0.03 0.05 -0.11 0.01 0.01 -0.01 10 8 0.01 -0.03 0.09 -0.04 0.09 -0.17 0.00 0.01 -0.01 11 8 0.01 -0.04 0.04 -0.04 0.07 -0.05 0.00 0.01 0.00 12 8 -0.10 -0.02 0.04 0.13 0.08 -0.07 0.02 0.00 -0.01 13 1 -0.11 -0.02 0.10 0.16 0.12 -0.15 0.02 0.00 -0.02 14 8 0.10 0.08 -0.07 -0.20 -0.09 0.11 -0.01 -0.02 0.01 15 1 0.06 0.12 -0.02 -0.16 -0.14 0.04 0.00 -0.03 0.00 16 6 0.02 0.00 0.02 -0.09 0.01 -0.02 0.00 0.00 0.00 17 8 0.01 0.02 0.01 -0.11 -0.03 0.02 0.00 0.00 0.00 18 8 0.02 -0.02 0.01 -0.11 0.02 0.02 -0.01 0.00 0.00 19 6 0.00 0.06 0.03 -0.05 -0.06 -0.04 0.00 -0.01 -0.01 20 1 0.01 0.06 0.05 -0.02 -0.08 -0.08 -0.01 -0.01 -0.01 21 1 -0.02 0.07 0.01 -0.03 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0.26 0.09 -0.08 0.02 0.02 -0.02 41 8 0.05 -0.14 0.10 0.04 -0.10 0.14 0.00 0.02 0.01 42 6 -0.06 0.00 0.01 0.01 -0.01 -0.02 0.01 -0.03 0.03 43 6 -0.03 -0.02 -0.02 0.01 -0.01 -0.02 -0.02 0.00 0.06 44 6 -0.05 -0.02 0.00 0.02 -0.03 -0.04 0.01 -0.03 0.03 45 6 -0.05 0.01 0.04 0.02 -0.02 -0.05 0.01 -0.04 -0.03 46 6 -0.06 0.01 0.05 0.01 -0.01 0.00 0.01 -0.03 0.00 47 1 -0.09 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.04 0.03 48 1 -0.03 -0.02 -0.02 0.02 -0.04 -0.06 0.01 -0.03 0.02 49 1 -0.07 0.02 0.05 0.02 -0.04 -0.05 0.05 -0.08 -0.06 50 1 -0.07 0.03 0.05 -0.01 -0.02 0.01 0.01 -0.05 0.02 51 1 -0.02 -0.02 -0.02 -0.01 0.00 -0.03 -0.07 0.00 0.07 52 8 -0.02 -0.02 -0.01 0.01 -0.01 -0.02 0.00 -0.03 0.03 53 8 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 0.05 0.09 54 8 -0.10 -0.03 -0.01 0.03 -0.06 -0.03 0.07 -0.05 0.05 55 1 -0.10 -0.04 -0.03 0.03 -0.03 -0.03 0.07 -0.06 0.10 56 8 -0.01 0.01 0.06 0.03 0.00 -0.07 -0.04 0.00 -0.10 57 1 -0.03 0.00 0.05 0.05 0.03 -0.05 -0.03 0.04 -0.07 58 6 -0.05 -0.01 -0.01 0.02 -0.02 -0.03 -0.01 -0.03 0.02 59 8 -0.05 -0.03 -0.02 -0.03 -0.01 0.00 -0.01 -0.05 0.01 60 8 -0.04 -0.01 -0.02 0.05 -0.03 -0.08 -0.02 -0.01 0.02 61 6 -0.04 -0.05 -0.07 -0.04 -0.02 -0.03 -0.03 -0.06 -0.01 62 1 -0.04 -0.07 -0.07 -0.11 0.00 0.03 -0.03 -0.08 -0.02 63 1 -0.02 -0.02 -0.09 0.06 -0.02 -0.02 -0.05 -0.04 -0.03 64 1 -0.04 -0.08 -0.08 -0.07 -0.05 -0.13 -0.03 -0.05 0.00 65 6 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.10 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.14 -0.01 67 6 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.02 0.05 -0.02 68 6 -0.02 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.04 69 6 -0.03 0.00 -0.03 0.01 0.00 0.01 0.00 0.03 0.10 70 1 -0.04 0.00 0.02 0.01 0.00 -0.02 0.01 0.06 0.09 71 1 0.02 -0.06 0.01 -0.02 0.05 -0.01 -0.03 0.06 -0.01 72 1 -0.03 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.03 73 1 -0.05 0.00 -0.04 0.01 0.01 0.00 -0.01 0.00 0.13 74 1 -0.01 0.01 0.01 0.01 -0.03 -0.02 -0.05 0.28 0.07 75 8 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.04 0.11 76 8 0.00 0.01 -0.02 0.01 -0.02 0.04 -0.13 0.17 -0.18 77 1 0.03 0.01 -0.03 -0.02 -0.01 0.06 -0.10 0.07 -0.26 78 8 0.07 0.01 0.02 -0.07 -0.01 0.00 0.01 0.01 -0.12 79 1 0.06 0.00 0.02 -0.07 0.02 0.00 0.01 -0.08 -0.13 80 8 -0.03 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.04 0.04 81 1 -0.03 -0.01 -0.03 0.01 0.02 0.02 -0.01 -0.03 0.04 82 6 0.03 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.02 0.04 83 8 -0.02 0.00 0.00 0.01 0.01 0.01 -0.05 0.02 -0.07 84 8 0.13 0.00 -0.03 -0.11 0.03 0.02 0.12 -0.12 0.05 85 1 0.34 0.11 -0.16 0.27 0.08 -0.09 0.01 0.02 -0.01 86 6 0.07 0.00 -0.02 -0.05 0.02 0.04 0.03 -0.11 -0.21 87 1 -0.03 0.00 0.00 0.04 0.01 0.03 -0.13 -0.05 -0.28 88 1 0.13 -0.04 -0.15 -0.10 0.07 0.14 0.11 -0.24 -0.37 89 1 0.18 0.03 0.07 -0.14 0.00 -0.04 0.18 -0.13 -0.07 19 20 21 A A A Frequencies -- 96.5026 97.6513 108.0646 Red. masses -- 6.1362 7.9066 2.3147 Frc consts -- 0.0337 0.0444 0.0159 IR Inten -- 1.5111 6.5312 1.4800 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.03 0.01 0.04 0.00 0.01 -0.02 2 6 0.02 0.04 -0.01 -0.05 -0.02 0.03 0.00 0.00 0.01 3 6 0.03 0.04 0.02 -0.08 0.00 0.07 -0.01 -0.01 -0.01 4 6 0.04 0.02 0.02 -0.06 0.02 0.01 -0.01 0.00 -0.02 5 6 0.02 0.01 0.06 -0.04 0.02 0.02 0.00 0.02 -0.07 6 1 0.04 0.04 0.04 -0.08 -0.03 0.12 -0.01 0.00 -0.02 7 1 0.04 -0.01 -0.01 -0.09 0.01 -0.03 -0.02 0.04 0.02 8 1 0.02 -0.01 0.08 -0.03 0.04 0.00 0.01 0.03 -0.10 9 1 -0.01 0.04 -0.01 -0.10 -0.02 0.03 0.00 0.01 0.01 10 8 0.02 0.04 0.00 -0.02 -0.01 0.07 0.00 -0.01 0.02 11 8 0.02 0.01 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.01 12 8 0.05 0.07 0.02 -0.13 0.07 0.07 -0.02 -0.02 -0.01 13 1 0.05 0.06 0.01 -0.16 0.00 0.11 -0.02 0.00 0.00 14 8 0.08 0.08 0.00 0.01 0.06 -0.01 -0.04 -0.08 0.01 15 1 -0.03 0.12 0.04 -0.08 0.10 0.03 0.06 -0.12 -0.04 16 6 -0.04 0.00 0.01 -0.07 0.00 0.02 0.01 0.00 0.00 17 8 -0.13 0.02 0.03 -0.15 0.03 0.02 0.06 0.00 -0.01 18 8 -0.03 -0.04 -0.03 -0.08 -0.06 -0.01 -0.01 0.02 0.04 19 6 -0.08 0.06 0.02 -0.12 0.08 0.03 0.03 -0.02 0.00 20 1 -0.05 0.06 0.05 -0.12 0.09 0.09 0.03 -0.03 -0.02 21 1 -0.07 0.08 0.02 -0.09 0.13 0.01 0.00 -0.04 0.01 22 1 -0.09 0.09 -0.01 -0.12 0.06 0.00 0.03 -0.01 0.03 23 6 0.05 -0.04 0.02 0.04 -0.03 0.03 -0.01 0.02 0.01 24 6 0.02 -0.05 0.03 0.00 0.02 0.02 -0.01 0.02 0.01 25 6 0.03 -0.04 0.03 -0.04 0.00 -0.01 -0.01 0.02 0.00 26 6 0.03 -0.01 -0.01 -0.04 -0.06 -0.02 -0.02 0.02 0.00 27 6 0.05 -0.01 -0.01 0.00 -0.07 -0.01 -0.01 0.01 0.01 28 1 0.08 -0.04 0.05 0.03 0.01 0.08 -0.01 0.02 0.01 29 1 0.03 -0.05 0.03 -0.07 0.02 -0.03 -0.02 0.02 0.00 30 1 0.06 -0.01 -0.02 -0.06 -0.07 -0.03 -0.01 0.02 -0.02 31 1 0.08 -0.01 -0.03 0.02 -0.09 -0.04 -0.02 0.00 0.01 32 1 0.04 -0.04 0.04 0.03 0.05 0.04 -0.02 0.02 0.01 33 8 -0.01 -0.06 0.05 0.01 -0.01 0.07 0.00 0.02 0.01 34 8 0.02 -0.06 -0.01 0.01 0.06 0.01 -0.02 0.02 0.02 35 8 0.05 -0.04 0.04 -0.06 -0.01 -0.03 -0.01 0.02 0.00 36 1 0.03 -0.02 0.06 -0.04 -0.03 -0.06 0.00 0.01 -0.01 37 8 0.00 0.00 -0.02 -0.03 -0.06 -0.02 -0.03 0.05 0.00 38 1 -0.03 0.03 -0.03 -0.04 -0.05 -0.02 -0.02 0.04 0.00 39 6 0.06 -0.02 -0.01 0.14 0.00 -0.04 -0.02 0.02 0.00 40 8 -0.01 -0.07 0.05 0.02 -0.07 0.12 -0.04 0.01 0.01 41 8 0.13 0.04 -0.08 0.32 0.11 -0.24 -0.01 0.04 0.00 42 6 0.00 0.01 -0.06 0.01 0.00 0.03 0.01 0.01 0.05 43 6 -0.04 0.03 -0.05 0.04 -0.02 0.03 0.00 0.01 0.00 44 6 -0.05 0.03 -0.05 0.05 -0.02 0.02 -0.01 -0.02 -0.02 45 6 -0.04 0.01 -0.01 0.04 -0.01 -0.03 -0.01 -0.01 -0.01 46 6 -0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 -0.01 0.03 47 1 0.02 0.05 -0.06 0.00 0.00 0.02 0.02 0.03 0.06 48 1 -0.06 0.04 -0.04 0.04 -0.02 0.03 -0.01 -0.02 -0.06 49 1 -0.08 0.04 0.02 0.08 -0.07 -0.07 -0.02 -0.04 -0.01 50 1 -0.03 -0.01 -0.03 0.02 -0.01 0.03 0.00 -0.03 0.03 51 1 -0.04 0.04 -0.05 0.03 -0.02 0.03 0.02 0.04 -0.02 52 8 -0.05 0.05 -0.04 0.04 -0.03 0.02 -0.02 0.04 0.06 53 8 -0.05 0.01 -0.03 0.04 0.00 0.03 -0.02 -0.02 0.00 54 8 -0.05 0.05 -0.05 0.08 -0.02 0.03 -0.02 -0.06 0.00 55 1 -0.05 0.05 -0.06 0.08 -0.02 0.05 -0.02 -0.06 -0.01 56 8 -0.01 -0.04 0.05 -0.02 0.05 -0.12 0.00 0.01 -0.03 57 1 0.01 -0.07 0.03 -0.01 0.10 -0.08 0.01 0.03 -0.01 58 6 0.06 -0.01 -0.07 -0.01 0.00 0.00 0.04 -0.01 0.01 59 8 0.03 0.10 0.01 -0.05 -0.05 0.00 -0.03 0.02 0.07 60 8 0.14 -0.09 -0.11 0.00 0.02 -0.05 0.12 -0.05 -0.09 61 6 0.10 0.10 0.07 -0.09 -0.07 -0.09 0.06 -0.05 -0.05 62 1 -0.01 0.27 0.22 -0.17 -0.11 -0.03 -0.23 0.13 0.25 63 1 0.34 0.02 0.16 -0.02 -0.04 -0.11 0.57 -0.06 0.01 64 1 0.03 0.01 -0.12 -0.13 -0.09 -0.18 -0.11 -0.27 -0.49 65 6 -0.06 0.00 0.06 0.05 0.00 -0.03 -0.01 0.00 -0.01 66 6 -0.02 0.02 0.02 0.02 -0.01 -0.01 0.00 -0.01 0.00 67 6 0.01 -0.05 0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 68 6 -0.11 -0.04 0.00 0.08 0.02 0.00 0.01 0.00 0.00 69 6 -0.09 -0.03 0.01 0.07 0.02 0.00 -0.01 -0.01 -0.01 70 1 -0.09 0.01 0.08 0.07 -0.01 -0.05 -0.01 0.00 -0.01 71 1 0.02 -0.16 0.01 -0.01 0.10 0.00 0.00 0.00 0.00 72 1 -0.14 -0.01 0.05 0.09 -0.01 -0.03 0.02 0.00 -0.01 73 1 -0.12 -0.04 0.03 0.09 0.02 -0.01 -0.01 0.00 -0.01 74 1 -0.04 0.06 0.05 0.03 -0.03 -0.03 0.00 -0.02 -0.01 75 8 -0.03 0.00 0.07 0.03 -0.01 -0.05 0.00 0.00 -0.01 76 8 -0.02 0.06 -0.06 0.01 -0.03 0.03 0.01 -0.01 0.01 77 1 0.05 0.04 -0.09 -0.03 -0.03 0.04 0.01 0.00 0.01 78 8 0.14 0.00 0.02 -0.08 0.00 -0.02 0.00 -0.01 0.00 79 1 0.09 -0.08 0.00 -0.06 0.04 -0.01 0.01 0.00 0.00 80 8 -0.15 -0.07 -0.05 0.11 0.04 0.04 0.02 -0.01 0.01 81 1 -0.13 -0.05 -0.09 0.09 0.03 0.06 0.02 0.01 0.03 82 6 -0.05 -0.03 0.04 0.03 0.01 -0.02 0.00 0.00 -0.01 83 8 -0.02 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 84 8 -0.05 -0.05 0.05 0.03 0.02 -0.03 0.02 0.01 -0.01 85 1 -0.02 -0.08 0.06 -0.04 -0.09 0.18 -0.03 0.00 0.00 86 6 0.01 -0.05 -0.04 -0.02 0.02 0.02 0.03 0.01 0.00 87 1 0.08 -0.04 -0.08 -0.05 0.02 0.05 -0.05 0.01 0.02 88 1 -0.01 -0.01 -0.01 -0.02 0.00 0.03 0.07 -0.03 -0.09 89 1 -0.02 -0.13 -0.05 -0.02 0.07 0.02 0.11 0.05 0.06 22 23 24 A A A Frequencies -- 110.0521 119.2456 125.6038 Red. masses -- 4.2964 1.8977 4.6748 Frc consts -- 0.0307 0.0159 0.0435 IR Inten -- 2.9764 2.5671 2.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.06 0.02 0.02 -0.01 -0.03 -0.02 -0.01 2 6 0.01 -0.02 -0.04 0.01 0.03 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 0.01 0.03 0.02 0.00 0.00 -0.02 -0.02 4 6 0.03 -0.03 0.05 0.03 0.01 0.00 -0.01 -0.02 0.01 5 6 -0.03 -0.08 0.23 0.03 0.02 -0.04 -0.03 -0.03 0.05 6 1 0.02 -0.01 0.01 0.03 0.03 -0.01 0.00 0.00 -0.05 7 1 0.06 -0.16 -0.08 0.02 0.04 0.02 0.01 -0.05 0.00 8 1 -0.04 -0.12 0.38 0.03 0.02 -0.07 -0.04 -0.05 0.10 9 1 0.03 -0.08 -0.04 0.00 0.04 0.00 0.06 -0.03 0.00 10 8 -0.01 0.01 -0.12 0.02 0.02 0.03 -0.03 0.00 -0.06 11 8 -0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 0.03 0.07 12 8 0.09 0.01 0.02 0.03 0.02 0.00 0.02 -0.06 -0.02 13 1 0.10 -0.04 -0.03 0.03 0.02 -0.01 0.04 0.00 -0.04 14 8 0.10 0.23 -0.05 0.02 -0.04 0.01 -0.03 0.03 -0.01 15 1 -0.25 0.40 0.12 0.08 -0.07 -0.02 -0.08 0.05 0.02 16 6 0.00 -0.02 -0.02 0.00 0.01 0.00 0.01 0.00 -0.02 17 8 -0.05 0.00 -0.01 -0.02 0.01 0.01 0.07 -0.02 -0.03 18 8 0.07 -0.01 -0.10 -0.02 0.00 0.01 0.03 0.04 -0.01 19 6 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.04 -0.05 -0.03 20 1 -0.02 0.02 0.01 -0.01 0.01 0.02 0.03 -0.06 -0.07 21 1 0.03 0.03 -0.03 -0.01 0.02 0.01 0.02 -0.08 -0.02 22 1 -0.02 0.00 -0.07 -0.01 0.01 0.00 0.04 -0.04 0.00 23 6 -0.02 0.02 -0.02 0.01 0.00 0.00 -0.02 0.01 0.08 24 6 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 0.02 0.04 25 6 -0.03 0.00 0.01 0.02 0.00 -0.02 0.02 0.03 -0.04 26 6 -0.03 -0.01 0.02 0.02 -0.01 0.01 0.01 0.05 0.02 27 6 -0.01 0.01 -0.01 0.02 0.01 0.00 -0.02 0.02 0.05 28 1 -0.02 0.01 -0.04 0.02 -0.01 0.00 0.01 0.02 0.11 29 1 -0.02 0.00 0.01 0.04 0.02 -0.04 0.07 0.09 -0.10 30 1 -0.05 -0.02 0.06 -0.01 -0.01 0.04 0.02 0.05 -0.01 31 1 -0.02 0.03 0.00 0.02 0.02 0.00 -0.01 0.00 0.04 32 1 -0.03 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.10 0.06 33 8 0.00 0.02 -0.03 0.00 -0.01 0.01 -0.06 -0.02 0.11 34 8 -0.02 0.02 0.01 0.00 -0.02 0.01 0.00 -0.05 0.03 35 8 -0.06 0.02 0.01 -0.01 -0.03 -0.05 -0.02 -0.07 -0.12 36 1 -0.04 0.00 -0.02 -0.01 -0.01 -0.07 -0.02 -0.04 -0.17 37 8 -0.01 -0.07 0.01 0.06 -0.04 0.02 0.01 0.10 0.04 38 1 0.01 -0.08 -0.01 0.04 -0.02 0.02 0.04 0.07 0.07 39 6 -0.04 0.00 0.01 0.01 0.00 0.00 0.01 0.06 0.02 40 8 -0.02 0.01 -0.02 0.01 0.00 -0.01 0.01 0.05 -0.02 41 8 -0.08 -0.03 0.05 0.00 0.01 0.00 0.04 0.11 -0.02 42 6 0.00 0.01 0.05 0.00 -0.01 0.01 -0.01 -0.05 -0.04 43 6 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.02 -0.03 0.03 44 6 -0.01 -0.01 0.01 -0.02 0.02 0.03 -0.03 0.04 0.08 45 6 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.04 -0.04 -0.01 46 6 0.00 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.05 0.01 47 1 0.01 0.01 0.06 0.01 0.00 0.01 -0.04 -0.03 -0.06 48 1 0.00 -0.01 -0.01 -0.04 0.03 0.07 -0.09 0.06 0.19 49 1 0.01 -0.04 -0.02 0.00 -0.04 -0.02 0.02 -0.11 -0.06 50 1 0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.04 -0.05 0.03 51 1 0.02 0.02 0.00 -0.01 -0.02 0.03 -0.03 -0.09 0.08 52 8 -0.01 0.02 0.05 -0.02 0.00 0.02 0.01 -0.08 -0.04 53 8 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.00 0.03 0.00 54 8 0.00 -0.03 0.02 0.01 0.06 0.02 0.05 0.17 0.03 55 1 0.00 -0.04 0.02 0.01 0.04 0.05 0.05 0.15 0.09 56 8 -0.03 0.02 -0.05 -0.08 0.00 -0.04 -0.17 -0.01 -0.10 57 1 -0.02 0.04 -0.03 -0.06 0.01 -0.02 -0.15 0.03 -0.07 58 6 0.01 0.00 0.02 0.00 -0.01 0.00 0.01 -0.06 -0.02 59 8 -0.02 -0.01 0.04 0.00 -0.01 0.00 0.03 -0.02 -0.01 60 8 0.04 -0.01 -0.02 0.00 -0.01 0.01 0.01 -0.08 0.01 61 6 0.01 -0.05 -0.04 -0.01 0.00 0.02 0.03 0.01 0.09 62 1 -0.12 0.01 0.09 0.06 -0.04 -0.05 -0.04 0.12 0.18 63 1 0.25 -0.04 -0.03 -0.12 0.00 0.00 0.14 -0.07 0.17 64 1 -0.06 -0.16 -0.25 0.03 0.04 0.12 -0.01 0.01 -0.02 65 6 0.00 0.00 -0.02 -0.04 0.00 -0.03 0.01 -0.01 -0.02 66 6 0.01 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.02 -0.01 67 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 68 6 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.02 69 6 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.02 70 1 0.00 0.00 -0.02 -0.03 0.00 -0.03 0.01 -0.02 -0.01 71 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 -0.01 -0.01 72 1 0.03 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 73 1 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.03 0.00 -0.01 74 1 0.00 -0.04 -0.02 -0.01 -0.07 -0.02 0.01 -0.03 -0.01 75 8 0.00 0.00 -0.03 -0.03 0.01 -0.04 0.01 -0.01 -0.01 76 8 0.02 -0.02 0.02 0.03 -0.03 0.04 0.01 -0.02 0.01 77 1 0.01 -0.01 0.03 0.03 0.00 0.06 0.01 -0.01 0.02 78 8 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.01 0.01 0.01 79 1 0.00 0.01 0.01 0.01 0.01 0.02 0.01 0.02 0.01 80 8 0.04 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 -0.02 81 1 0.03 0.01 0.04 0.00 -0.02 0.00 0.00 -0.03 -0.03 82 6 0.00 0.01 -0.02 -0.04 0.02 -0.02 0.03 -0.01 -0.02 83 8 -0.01 0.01 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 84 8 0.03 0.02 -0.02 -0.02 0.03 -0.03 0.06 0.00 -0.02 85 1 0.00 0.02 -0.03 0.00 -0.01 -0.01 -0.02 0.00 0.01 86 6 0.04 0.02 0.00 0.07 0.03 -0.01 -0.02 0.00 0.02 87 1 -0.09 0.02 0.05 -0.39 0.03 0.12 0.28 -0.01 -0.04 88 1 0.09 -0.05 -0.12 0.26 -0.24 -0.41 -0.14 0.20 0.27 89 1 0.15 0.09 0.09 0.44 0.30 0.27 -0.25 -0.17 -0.15 25 26 27 A A A Frequencies -- 127.3376 133.1734 144.8752 Red. masses -- 2.4659 1.7319 6.1811 Frc consts -- 0.0236 0.0181 0.0764 IR Inten -- 0.4953 0.3314 1.2871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 2 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 3 6 -0.04 -0.03 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 4 6 -0.05 -0.02 0.01 0.00 0.00 0.00 -0.04 -0.02 0.01 5 6 -0.05 -0.03 0.06 0.00 0.00 -0.01 -0.06 -0.03 0.06 6 1 -0.05 -0.03 -0.02 0.00 0.00 0.01 -0.04 -0.01 -0.02 7 1 -0.03 -0.05 -0.01 0.00 0.00 0.00 -0.02 -0.05 0.00 8 1 -0.06 -0.04 0.11 0.00 0.00 -0.01 -0.06 -0.04 0.09 9 1 0.02 -0.06 0.00 -0.01 0.00 0.00 0.04 -0.04 0.04 10 8 -0.03 -0.02 -0.05 0.00 0.00 0.01 -0.05 -0.01 -0.03 11 8 -0.03 0.00 0.05 0.00 0.00 -0.01 -0.03 0.03 0.09 12 8 -0.05 -0.05 -0.01 0.00 0.01 0.00 -0.06 -0.08 0.00 13 1 -0.04 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.05 0.01 14 8 -0.06 0.04 -0.01 0.01 0.00 0.00 -0.07 0.04 0.00 15 1 -0.13 0.08 0.02 0.01 0.00 0.00 -0.11 0.07 0.03 16 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 17 8 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.02 -0.02 -0.03 18 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 6 0.03 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.06 -0.04 20 1 0.03 -0.05 -0.06 -0.01 0.01 0.01 -0.06 -0.04 -0.03 21 1 0.01 -0.07 -0.01 0.00 0.02 0.00 0.04 -0.04 -0.04 22 1 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.12 -0.05 23 6 -0.01 -0.01 0.04 0.00 0.00 -0.01 -0.01 -0.02 0.03 24 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.05 0.00 -0.02 25 6 0.01 0.00 0.02 0.00 0.00 0.00 0.10 0.01 -0.10 26 6 0.00 0.03 -0.01 0.00 -0.01 0.00 0.09 0.00 0.01 27 6 -0.02 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 28 1 -0.01 0.01 0.05 0.00 0.00 -0.02 -0.02 -0.01 0.03 29 1 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.15 0.07 -0.15 30 1 0.05 0.03 -0.07 -0.01 -0.01 0.01 0.03 -0.01 0.06 31 1 -0.02 -0.04 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.05 32 1 0.04 0.00 0.03 0.01 0.00 -0.01 0.03 0.07 -0.01 33 8 -0.02 -0.01 0.04 0.00 0.01 -0.01 0.01 -0.02 0.02 34 8 0.01 0.00 -0.02 0.00 0.00 -0.01 0.04 -0.04 -0.02 35 8 0.04 0.01 0.04 0.00 0.01 0.01 0.13 -0.08 -0.15 36 1 0.04 -0.01 0.06 0.00 0.01 0.01 0.06 0.02 -0.11 37 8 -0.06 0.11 -0.01 0.01 -0.03 0.00 0.25 -0.02 0.07 38 1 -0.03 0.08 0.01 0.01 -0.02 -0.01 0.25 -0.04 0.13 39 6 0.01 0.02 0.01 0.01 -0.01 0.00 0.02 0.01 -0.02 40 8 0.00 0.01 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 41 8 0.03 0.04 -0.02 0.00 -0.03 0.00 0.07 0.06 -0.07 42 6 0.01 0.00 -0.03 -0.02 -0.02 -0.04 0.03 0.04 0.04 43 6 0.02 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.05 -0.01 44 6 0.03 -0.01 -0.02 0.01 0.01 0.01 0.00 0.01 -0.03 45 6 0.03 0.00 -0.01 0.01 0.01 0.01 0.02 0.04 0.04 46 6 0.01 0.00 -0.02 0.00 0.01 -0.02 0.04 0.02 -0.02 47 1 0.01 0.01 -0.04 -0.04 -0.04 -0.05 0.09 0.01 0.07 48 1 0.03 -0.01 -0.03 0.02 0.01 0.05 0.03 0.00 -0.10 49 1 0.02 0.03 0.00 0.02 0.03 0.02 -0.04 0.10 0.08 50 1 0.01 0.02 -0.03 -0.01 0.04 -0.02 0.05 0.02 -0.03 51 1 0.00 0.00 -0.01 -0.02 -0.05 0.02 0.03 0.09 -0.05 52 8 0.01 0.00 -0.03 0.02 -0.05 -0.06 -0.03 0.10 0.07 53 8 0.02 0.00 0.01 0.02 0.01 0.00 -0.04 -0.03 -0.01 54 8 0.04 -0.02 -0.02 0.02 0.04 0.00 -0.07 -0.06 -0.02 55 1 0.04 -0.01 -0.01 0.02 0.03 0.01 -0.07 -0.05 -0.07 56 8 0.07 -0.01 0.02 0.02 -0.01 0.03 0.09 -0.02 0.13 57 1 0.06 -0.03 0.01 0.00 -0.02 0.01 0.04 -0.08 0.08 58 6 0.02 0.00 -0.03 -0.04 0.00 0.00 -0.01 0.06 0.04 59 8 0.02 0.02 -0.02 0.03 -0.01 -0.05 0.00 -0.01 -0.01 60 8 0.03 -0.01 -0.03 -0.11 0.02 0.10 -0.07 0.13 0.07 61 6 0.01 0.05 0.03 0.02 0.01 0.01 -0.06 -0.02 -0.08 62 1 0.09 0.01 -0.05 -0.30 0.26 0.36 -0.20 -0.01 0.04 63 1 -0.13 0.04 0.02 0.51 -0.12 0.17 0.10 -0.01 -0.07 64 1 0.05 0.11 0.15 -0.15 -0.10 -0.47 -0.13 -0.04 -0.26 65 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.06 0.01 0.00 66 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 67 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 68 6 0.01 0.00 0.01 0.00 0.01 0.00 -0.03 -0.02 0.00 69 6 0.01 0.00 0.02 0.01 0.01 0.00 -0.05 -0.02 0.00 70 1 0.02 0.00 0.00 0.02 0.00 0.00 -0.06 0.02 -0.01 71 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 72 1 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.03 0.00 0.01 73 1 0.01 0.00 0.02 0.01 0.01 0.00 -0.06 -0.02 0.00 74 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.03 -0.03 0.00 75 8 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.02 -0.01 76 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.02 77 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.02 0.03 78 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 79 1 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.01 80 8 0.00 0.00 0.01 -0.02 0.02 -0.01 -0.03 -0.03 0.00 81 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.03 0.01 0.01 82 6 -0.02 0.00 0.01 0.01 0.00 0.01 -0.06 0.02 0.00 83 8 0.03 0.00 -0.01 0.04 0.00 0.00 -0.12 0.02 0.01 84 8 -0.09 0.00 0.03 -0.04 0.00 0.02 0.02 0.02 -0.02 85 1 -0.01 -0.01 0.02 0.01 0.01 0.02 -0.01 -0.01 0.02 86 6 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.08 0.02 -0.03 87 1 -0.48 0.01 0.09 -0.19 0.00 0.04 0.26 0.01 -0.07 88 1 0.16 -0.34 -0.33 0.02 -0.14 -0.08 0.07 0.20 -0.04 89 1 0.30 0.30 0.21 0.06 0.11 0.06 0.06 -0.16 -0.02 28 29 30 A A A Frequencies -- 147.4187 152.1238 157.2798 Red. masses -- 3.7864 4.3393 6.1239 Frc consts -- 0.0485 0.0592 0.0893 IR Inten -- 10.7946 4.8358 5.0814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.01 0.00 0.00 -0.03 -0.02 0.02 2 6 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.03 -0.01 0.02 3 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.03 -0.02 0.02 4 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.03 -0.02 0.00 5 6 -0.02 -0.02 0.04 0.00 0.00 0.00 -0.03 -0.02 0.01 6 1 0.02 0.02 0.01 0.01 0.01 0.00 -0.02 -0.02 0.02 7 1 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 8 1 -0.02 -0.04 0.04 0.00 -0.01 -0.01 -0.03 -0.02 0.00 9 1 -0.04 0.03 -0.01 0.00 0.01 0.01 -0.05 -0.01 0.02 10 8 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.03 -0.03 0.03 11 8 -0.01 0.02 -0.03 0.00 0.01 0.01 -0.01 0.01 -0.01 12 8 0.03 0.04 0.01 0.01 -0.01 0.00 -0.07 -0.02 0.02 13 1 0.03 0.04 0.00 0.00 -0.02 0.00 -0.09 -0.10 0.04 14 8 0.04 0.03 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 15 1 -0.01 0.05 0.03 0.01 -0.01 0.00 -0.04 0.00 0.00 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 17 8 0.25 0.08 -0.17 -0.02 -0.01 0.01 -0.03 -0.02 0.02 18 8 -0.08 -0.02 0.08 0.01 0.01 -0.01 0.03 0.02 -0.04 19 6 -0.25 -0.08 0.09 0.02 0.00 -0.01 0.05 0.00 -0.03 20 1 -0.49 -0.04 -0.02 0.02 0.01 0.01 0.02 0.02 0.05 21 1 -0.44 -0.06 0.02 0.07 0.02 -0.01 0.16 0.07 -0.03 22 1 -0.17 -0.29 0.46 0.02 -0.01 -0.06 0.04 -0.06 -0.13 23 6 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.07 -0.05 24 6 -0.01 0.01 -0.01 -0.02 0.03 0.00 -0.01 0.13 -0.05 25 6 0.00 0.01 -0.01 0.01 0.02 -0.06 -0.01 0.13 -0.08 26 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 27 6 0.00 0.02 -0.02 0.00 0.01 0.00 -0.03 0.03 -0.03 28 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.06 0.08 -0.08 29 1 0.00 0.01 -0.01 0.04 0.07 -0.10 -0.04 0.13 -0.08 30 1 -0.02 0.00 0.03 -0.05 -0.01 0.05 -0.13 -0.01 0.08 31 1 0.01 0.03 -0.02 0.00 0.01 0.00 -0.05 0.04 -0.01 32 1 -0.01 0.01 -0.01 -0.06 0.06 0.00 -0.08 0.16 -0.06 33 8 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.03 0.13 -0.06 34 8 0.00 0.00 0.00 -0.02 -0.01 0.05 -0.01 0.04 0.02 35 8 -0.01 0.02 -0.01 -0.01 -0.04 -0.11 -0.04 0.17 -0.07 36 1 -0.01 0.01 -0.01 -0.04 0.01 -0.12 -0.03 0.14 -0.06 37 8 0.02 -0.04 -0.01 0.10 -0.05 0.02 0.16 -0.10 0.02 38 1 0.00 -0.01 -0.02 0.10 -0.06 0.04 0.18 -0.14 0.03 39 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 0.01 0.02 40 8 0.02 0.00 0.02 -0.01 0.01 -0.01 0.05 0.04 0.10 41 8 0.02 -0.03 0.00 0.00 0.03 -0.01 0.05 -0.06 0.00 42 6 0.00 -0.01 0.00 0.00 0.01 0.05 -0.06 -0.05 -0.06 43 6 0.00 0.00 0.00 0.01 0.04 -0.02 -0.01 -0.10 0.01 44 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.01 -0.04 0.05 45 6 0.00 0.00 0.01 -0.05 0.00 0.04 0.02 0.02 0.07 46 6 0.00 0.00 0.00 -0.01 0.00 0.06 -0.02 0.02 0.02 47 1 -0.01 0.00 -0.01 -0.04 0.00 0.03 -0.13 -0.04 -0.10 48 1 0.00 0.00 0.00 -0.05 0.00 -0.08 0.06 -0.05 0.07 49 1 -0.01 0.00 0.01 -0.07 -0.02 0.04 0.01 0.07 0.09 50 1 0.00 0.00 0.00 -0.01 -0.02 0.06 -0.05 0.09 0.01 51 1 0.00 -0.01 0.00 0.00 0.06 -0.03 -0.04 -0.15 0.05 52 8 0.01 -0.01 -0.01 0.04 0.02 0.00 0.02 -0.15 -0.09 53 8 0.00 0.00 0.00 0.02 0.09 -0.04 0.01 -0.04 0.00 54 8 -0.01 0.00 0.00 -0.12 -0.05 -0.01 -0.04 -0.02 0.03 55 1 -0.01 0.00 0.00 -0.12 -0.05 -0.05 -0.05 -0.03 -0.01 56 8 0.00 -0.01 0.02 -0.05 0.01 0.03 0.06 -0.01 0.12 57 1 -0.01 -0.02 0.01 -0.07 0.01 0.03 -0.02 -0.05 0.08 58 6 0.01 -0.01 -0.01 0.00 0.01 0.05 -0.02 -0.08 -0.06 59 8 0.00 0.00 0.00 -0.05 0.00 0.07 -0.04 0.05 0.02 60 8 0.02 -0.02 -0.02 0.03 0.01 -0.01 0.07 -0.19 -0.10 61 6 0.00 0.00 0.01 -0.01 -0.06 -0.06 0.12 0.03 0.08 62 1 0.02 -0.01 -0.02 0.06 -0.15 -0.14 0.29 0.07 -0.04 63 1 -0.03 0.00 0.00 -0.06 0.04 -0.15 0.01 0.03 0.07 64 1 0.01 0.01 0.04 0.02 -0.11 0.03 0.19 -0.04 0.28 65 6 0.00 0.00 0.00 0.06 -0.02 0.02 -0.01 0.01 0.00 66 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.01 0.01 0.01 67 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 0.01 68 6 0.00 0.00 0.00 -0.04 0.03 -0.04 0.01 0.00 0.02 69 6 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 0.00 0.01 70 1 0.00 0.00 0.00 0.03 -0.02 0.05 0.00 0.01 -0.01 71 1 0.00 0.00 0.00 0.02 -0.03 -0.05 -0.01 0.03 0.02 72 1 0.00 0.00 0.00 -0.05 0.02 -0.01 0.01 0.00 0.02 73 1 0.00 0.00 0.00 0.03 0.02 -0.02 -0.01 0.00 0.00 74 1 0.00 0.01 0.00 0.06 0.07 0.01 -0.02 0.00 0.01 75 8 0.00 0.00 0.00 0.05 -0.04 0.06 -0.01 0.02 -0.01 76 8 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.01 0.01 0.01 77 1 0.00 0.00 0.00 0.00 -0.02 -0.06 -0.02 0.01 0.01 78 8 0.00 0.00 0.00 0.04 0.04 0.01 -0.03 -0.01 0.00 79 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 0.01 80 8 0.00 0.00 0.00 -0.06 0.04 -0.07 0.01 0.00 0.02 81 1 0.00 0.00 0.00 -0.05 0.06 -0.08 0.01 -0.05 0.00 82 6 0.01 0.00 0.00 0.10 -0.04 0.01 -0.02 0.02 0.00 83 8 0.01 0.00 0.00 0.23 -0.05 -0.02 -0.04 0.02 0.00 84 8 -0.01 0.00 0.00 -0.06 -0.04 0.04 0.00 0.01 0.00 85 1 0.01 0.02 0.02 -0.01 0.00 -0.01 0.05 0.09 0.09 86 6 -0.01 0.00 0.00 -0.15 -0.04 0.08 0.03 0.01 -0.03 87 1 -0.04 0.00 0.01 -0.47 -0.03 0.15 0.07 0.01 -0.04 88 1 -0.01 -0.03 0.00 -0.13 -0.37 0.11 0.03 0.06 -0.05 89 1 0.00 0.02 0.00 -0.13 0.29 0.03 0.04 -0.04 -0.01 31 32 33 A A A Frequencies -- 169.9083 178.7700 183.5981 Red. masses -- 5.4958 6.3089 6.4219 Frc consts -- 0.0935 0.1188 0.1275 IR Inten -- 1.4267 1.2982 1.4004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.04 0.01 -0.03 -0.09 -0.04 0.04 2 6 -0.03 0.01 0.01 0.04 -0.03 0.02 -0.06 0.05 0.00 3 6 -0.01 0.00 0.01 -0.02 -0.02 0.00 0.01 0.02 0.01 4 6 0.00 -0.02 -0.01 -0.03 0.02 0.00 0.02 -0.04 -0.01 5 6 -0.03 -0.03 -0.01 0.01 0.02 0.03 -0.05 -0.05 -0.02 6 1 0.01 0.00 0.01 -0.03 -0.03 0.00 0.04 0.04 -0.01 7 1 0.00 -0.03 -0.01 -0.02 0.02 0.01 0.03 -0.06 -0.02 8 1 -0.03 -0.04 -0.03 0.01 0.04 0.07 -0.05 -0.09 -0.06 9 1 -0.06 0.02 0.01 0.10 -0.07 0.02 -0.11 0.09 0.00 10 8 -0.04 -0.02 0.04 0.04 0.00 -0.06 -0.10 -0.01 0.08 11 8 -0.02 0.04 -0.02 0.03 -0.02 0.07 -0.05 0.07 -0.04 12 8 -0.02 -0.01 0.01 -0.06 -0.04 0.00 0.04 0.02 0.00 13 1 -0.02 -0.03 0.02 -0.07 -0.01 0.03 0.05 0.02 -0.02 14 8 0.03 -0.02 -0.01 -0.11 0.05 0.00 0.11 -0.06 -0.01 15 1 0.01 -0.02 -0.01 -0.07 0.05 0.01 0.05 -0.06 -0.01 16 6 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.01 17 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.04 -0.01 0.00 18 8 0.04 0.04 -0.02 -0.04 -0.05 0.01 0.06 0.09 -0.03 19 6 0.05 0.00 -0.01 -0.03 -0.02 -0.01 0.07 0.00 -0.01 20 1 0.05 0.01 0.03 0.03 -0.05 -0.09 0.02 0.03 0.06 21 1 0.10 0.03 -0.02 -0.11 -0.10 0.02 0.16 0.07 -0.03 22 1 0.05 -0.01 -0.06 -0.03 0.06 0.05 0.06 -0.07 -0.08 23 6 -0.04 0.07 -0.05 0.02 0.04 -0.07 -0.04 -0.01 0.02 24 6 -0.01 0.03 -0.04 0.06 -0.01 -0.04 -0.02 -0.03 -0.01 25 6 -0.01 0.05 0.01 0.05 -0.01 0.05 0.00 -0.01 0.01 26 6 -0.01 0.03 0.01 0.05 0.01 0.02 0.00 0.01 0.00 27 6 -0.04 0.06 -0.02 0.02 -0.01 0.04 -0.03 0.04 -0.03 28 1 -0.04 0.07 -0.05 -0.08 0.06 -0.12 0.03 -0.03 0.07 29 1 -0.02 0.00 0.05 0.04 -0.07 0.10 -0.01 -0.03 0.03 30 1 -0.01 0.04 0.04 0.10 0.02 -0.04 -0.01 0.02 0.05 31 1 -0.06 0.08 0.00 -0.03 -0.01 0.07 0.00 0.07 -0.04 32 1 -0.02 0.03 -0.04 0.02 -0.11 -0.08 0.06 0.01 0.02 33 8 -0.05 0.07 -0.05 0.15 0.06 -0.16 -0.14 -0.05 0.08 34 8 0.00 -0.10 -0.03 0.06 -0.01 0.01 -0.02 -0.06 -0.11 35 8 -0.05 0.14 0.05 0.03 0.08 0.10 0.03 0.02 0.04 36 1 0.00 0.05 0.04 0.07 0.01 0.09 0.04 -0.02 0.07 37 8 -0.01 0.00 0.00 -0.01 0.10 0.02 0.01 -0.04 -0.01 38 1 0.02 -0.03 -0.01 -0.03 0.11 0.04 0.03 -0.05 -0.03 39 6 0.03 0.01 0.02 0.03 -0.01 -0.02 0.00 -0.01 0.01 40 8 0.07 0.07 0.14 0.03 0.00 0.06 0.04 0.02 0.03 41 8 0.06 -0.11 -0.01 0.04 -0.08 -0.02 0.03 -0.04 -0.02 42 6 0.10 -0.01 0.04 0.02 -0.06 0.04 0.00 -0.01 0.00 43 6 0.00 0.07 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.05 44 6 -0.04 0.01 -0.03 0.01 0.04 0.01 0.03 0.03 -0.04 45 6 -0.04 -0.07 -0.03 0.01 -0.03 -0.03 0.02 -0.03 -0.05 46 6 0.03 -0.09 -0.02 0.05 -0.04 0.01 0.00 -0.04 -0.10 47 1 0.16 0.04 0.06 0.00 -0.13 0.04 0.05 -0.09 0.04 48 1 -0.10 0.03 -0.04 -0.04 0.05 0.10 -0.03 0.05 0.08 49 1 -0.08 -0.07 -0.01 0.01 -0.07 -0.04 0.00 0.04 -0.03 50 1 0.07 -0.16 -0.02 0.03 -0.06 0.03 0.04 -0.05 -0.13 51 1 0.01 0.11 -0.04 -0.01 -0.01 0.01 0.07 -0.01 -0.07 52 8 0.01 0.09 0.07 0.04 -0.03 -0.01 -0.06 0.06 0.01 53 8 -0.01 0.05 -0.01 0.00 0.06 -0.03 -0.02 -0.14 -0.05 54 8 0.00 0.02 -0.03 0.08 0.14 -0.02 0.12 0.20 -0.10 55 1 0.00 0.05 -0.02 0.09 0.14 0.03 0.12 0.16 -0.03 56 8 -0.06 -0.11 0.01 -0.02 -0.01 -0.06 0.05 -0.10 0.03 57 1 -0.05 -0.15 -0.02 0.02 0.01 -0.03 0.04 -0.16 -0.02 58 6 0.14 -0.04 -0.02 -0.04 -0.03 0.11 -0.06 0.03 0.08 59 8 0.15 -0.16 -0.09 -0.12 -0.03 0.18 -0.15 0.08 0.16 60 8 0.08 0.05 -0.01 -0.01 -0.04 0.07 -0.02 0.01 0.03 61 6 -0.19 -0.01 0.04 0.01 -0.16 -0.07 0.06 -0.08 -0.09 62 1 -0.36 -0.05 0.17 0.07 -0.27 -0.15 0.16 -0.17 -0.21 63 1 -0.25 -0.14 0.15 0.03 0.02 -0.23 0.09 0.12 -0.27 64 1 -0.24 0.28 -0.11 0.02 -0.33 0.00 0.09 -0.31 0.00 65 6 -0.01 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 0.02 66 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.01 67 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 0.01 0.01 68 6 -0.03 0.00 -0.02 -0.10 0.01 -0.04 0.03 0.00 0.02 69 6 -0.02 0.00 -0.01 -0.03 0.01 -0.02 -0.02 -0.02 -0.02 70 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.03 0.01 0.05 71 1 0.00 -0.05 -0.02 0.00 -0.08 -0.04 -0.01 0.05 0.01 72 1 -0.03 0.01 -0.02 -0.14 0.00 0.03 0.05 0.02 -0.01 73 1 -0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.08 0.01 -0.06 74 1 0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.00 0.05 0.03 75 8 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 0.03 76 8 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.03 -0.01 77 1 0.01 0.00 0.00 0.03 0.02 0.02 -0.01 0.01 -0.03 78 8 0.03 0.01 0.01 0.04 0.03 0.03 -0.03 -0.02 -0.02 79 1 -0.02 -0.01 -0.01 -0.02 0.02 0.01 0.02 0.00 0.00 80 8 -0.02 -0.02 -0.02 -0.17 0.02 -0.11 0.06 0.02 0.06 81 1 -0.02 0.02 0.00 -0.14 0.04 -0.16 0.04 0.02 0.09 82 6 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.01 0.01 83 8 0.01 -0.02 0.00 -0.03 0.01 0.00 0.05 0.01 -0.01 84 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.02 85 1 0.02 0.16 0.16 0.02 0.05 0.06 0.00 0.03 0.06 86 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.01 -0.01 87 1 -0.02 -0.01 0.03 0.03 0.01 0.00 -0.05 0.00 -0.03 88 1 -0.01 -0.02 0.02 0.02 0.04 -0.02 -0.04 -0.06 0.02 89 1 -0.01 0.01 0.01 0.02 -0.01 0.01 -0.05 0.01 -0.04 34 35 36 A A A Frequencies -- 191.8648 200.7160 203.1972 Red. masses -- 6.7766 6.6350 6.6804 Frc consts -- 0.1470 0.1575 0.1625 IR Inten -- 0.1945 1.5978 2.1051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.06 0.03 -0.09 0.10 -0.09 -0.05 0.05 2 6 -0.07 0.05 -0.02 0.02 -0.02 -0.08 -0.05 0.05 -0.01 3 6 0.00 0.02 -0.01 -0.02 0.00 -0.05 0.00 0.02 -0.02 4 6 0.00 -0.05 -0.02 -0.02 -0.05 -0.06 0.00 -0.04 -0.01 5 6 -0.06 -0.07 -0.01 0.00 -0.07 0.06 -0.06 -0.06 0.01 6 1 0.03 0.03 0.02 0.02 -0.06 0.10 0.03 0.03 0.00 7 1 0.03 -0.07 -0.03 0.04 -0.08 -0.04 0.03 -0.07 -0.02 8 1 -0.06 -0.10 -0.04 0.00 -0.04 0.09 -0.06 -0.09 -0.01 9 1 -0.13 0.10 -0.02 -0.02 0.03 -0.07 -0.06 0.10 0.00 10 8 -0.10 -0.03 0.09 0.03 -0.07 0.03 -0.09 -0.01 0.06 11 8 -0.05 0.05 -0.08 0.05 -0.03 -0.13 -0.04 0.05 -0.02 12 8 0.01 0.07 0.00 -0.19 0.20 -0.04 0.01 0.06 -0.01 13 1 0.01 0.07 -0.01 -0.23 0.18 0.10 0.02 0.12 -0.02 14 8 0.08 -0.06 -0.02 -0.17 -0.02 -0.05 0.04 -0.04 -0.02 15 1 0.02 -0.06 -0.02 -0.03 -0.03 -0.05 0.02 -0.04 -0.02 16 6 -0.02 -0.01 0.02 0.05 -0.09 0.04 -0.02 -0.01 0.01 17 8 0.04 -0.01 0.00 0.02 -0.02 0.00 0.04 -0.01 -0.01 18 8 0.07 0.07 -0.03 0.10 -0.13 -0.04 0.04 0.06 -0.02 19 6 0.06 0.02 0.01 -0.03 0.06 0.08 0.05 0.02 0.00 20 1 -0.03 0.05 0.11 -0.21 0.13 0.29 0.18 -0.03 -0.08 21 1 0.16 0.12 -0.03 0.12 0.29 -0.02 -0.07 -0.08 0.02 22 1 0.05 -0.09 -0.07 -0.02 -0.17 0.01 0.04 0.17 0.05 23 6 0.00 -0.01 0.03 0.07 0.02 0.04 0.00 0.01 -0.03 24 6 -0.01 -0.01 0.02 0.02 0.05 0.05 0.02 -0.04 0.01 25 6 -0.01 -0.02 0.01 0.02 0.04 -0.03 0.02 -0.04 0.03 26 6 -0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.00 0.02 27 6 -0.01 0.03 -0.04 0.05 0.02 -0.06 0.00 0.02 0.00 28 1 0.05 -0.03 0.05 0.13 0.00 0.06 -0.04 0.01 -0.06 29 1 -0.02 -0.01 0.01 -0.02 0.08 -0.04 0.04 -0.03 0.02 30 1 0.00 0.01 0.01 -0.01 0.00 -0.02 0.06 0.02 0.01 31 1 0.04 0.04 -0.06 0.10 0.01 -0.09 0.02 0.05 0.00 32 1 0.04 0.01 0.04 0.00 0.10 0.06 -0.01 -0.10 -0.01 33 8 -0.07 -0.03 0.07 0.00 0.01 0.09 0.07 0.02 -0.07 34 8 0.00 0.01 -0.02 0.02 0.03 0.06 0.03 0.00 0.07 35 8 0.03 -0.03 0.02 0.06 0.01 -0.03 0.01 -0.08 0.01 36 1 0.02 -0.03 0.03 0.05 0.02 -0.01 -0.01 -0.04 -0.01 37 8 -0.02 -0.05 -0.04 0.03 -0.06 -0.07 -0.03 0.02 0.01 38 1 -0.01 -0.05 -0.07 0.04 -0.06 -0.11 -0.10 0.09 -0.01 39 6 -0.01 0.00 0.01 -0.02 0.06 0.04 0.01 -0.01 -0.01 40 8 -0.01 0.00 -0.02 -0.06 0.00 -0.05 0.02 0.00 0.02 41 8 -0.01 0.02 0.01 -0.10 0.13 0.13 0.02 -0.03 -0.03 42 6 0.01 -0.01 0.00 0.02 -0.01 0.04 0.03 0.00 -0.04 43 6 0.01 0.05 0.10 0.03 -0.01 -0.06 0.02 0.04 -0.08 44 6 0.05 -0.02 0.05 0.01 0.02 -0.04 -0.05 0.03 -0.05 45 6 0.05 -0.01 0.00 0.01 -0.02 0.00 -0.04 0.02 0.00 46 6 0.02 0.00 0.00 0.02 -0.01 0.06 0.01 0.02 0.06 47 1 0.00 -0.02 -0.01 0.00 0.00 0.03 -0.10 -0.03 -0.10 48 1 0.06 -0.02 -0.02 -0.03 0.03 0.03 -0.04 0.03 -0.08 49 1 0.08 -0.01 -0.01 -0.03 -0.05 0.00 -0.06 -0.04 -0.01 50 1 0.03 0.01 -0.02 0.00 -0.03 0.08 -0.01 0.00 0.08 51 1 -0.08 0.02 0.14 0.06 0.01 -0.07 -0.08 0.04 -0.06 52 8 0.04 -0.03 -0.01 0.04 0.01 0.01 0.17 -0.08 -0.14 53 8 0.06 0.19 0.11 0.01 -0.04 -0.07 0.08 0.20 -0.04 54 8 0.12 -0.15 0.14 0.02 0.13 -0.09 -0.15 0.03 -0.08 55 1 0.13 -0.10 0.19 0.02 0.12 -0.09 -0.15 0.07 -0.18 56 8 0.05 0.01 -0.01 0.04 0.00 -0.01 -0.08 0.07 -0.05 57 1 0.04 0.02 -0.01 0.04 0.02 0.00 -0.03 0.11 -0.01 58 6 -0.01 0.01 0.01 0.04 -0.03 0.03 0.00 0.03 0.02 59 8 -0.03 0.02 0.03 0.04 -0.07 0.02 -0.03 0.04 0.05 60 8 0.00 0.01 -0.01 0.03 -0.01 0.03 -0.01 0.04 0.02 61 6 0.03 -0.01 -0.01 -0.05 -0.05 0.02 0.00 -0.01 -0.06 62 1 0.06 -0.01 -0.03 -0.08 -0.08 0.04 0.01 -0.05 -0.08 63 1 0.04 0.02 -0.03 -0.07 -0.06 0.03 0.03 0.07 -0.12 64 1 0.04 -0.06 0.02 -0.05 0.01 -0.01 0.00 -0.07 -0.06 65 6 0.03 -0.02 -0.05 -0.01 0.00 0.02 0.00 -0.02 0.03 66 6 0.01 -0.04 -0.03 -0.01 0.01 0.01 0.00 -0.01 0.00 67 6 0.01 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.00 68 6 -0.08 0.01 -0.03 -0.02 0.00 0.00 0.04 -0.01 -0.01 69 6 0.07 0.04 0.05 -0.03 -0.01 -0.02 0.00 0.02 0.03 70 1 0.09 -0.02 -0.11 -0.03 0.01 0.03 0.03 0.00 -0.01 71 1 0.02 -0.06 -0.04 -0.01 -0.01 -0.01 0.00 -0.02 0.02 72 1 -0.16 -0.05 0.09 -0.02 0.01 0.00 0.10 0.02 -0.11 73 1 0.18 0.00 0.10 -0.07 0.00 -0.04 0.03 -0.01 0.07 74 1 0.01 -0.09 -0.06 0.00 0.03 0.02 0.01 0.00 0.01 75 8 0.00 -0.02 -0.08 0.00 0.01 0.03 0.00 -0.02 0.03 76 8 0.02 -0.06 0.02 -0.01 0.02 0.00 0.00 -0.01 -0.01 77 1 0.03 -0.02 0.05 0.00 0.01 -0.01 0.01 -0.01 0.00 78 8 0.05 0.05 0.03 -0.01 0.00 0.00 0.02 0.00 0.02 79 1 -0.07 0.00 -0.03 -0.01 -0.01 0.00 0.11 0.07 0.06 80 8 -0.23 0.05 -0.19 -0.02 0.00 0.01 0.17 -0.12 0.11 81 1 -0.17 0.09 -0.32 -0.02 0.01 0.01 0.12 -0.13 0.21 82 6 -0.04 0.00 -0.04 -0.02 0.00 0.02 -0.09 -0.05 0.04 83 8 -0.09 -0.01 0.00 -0.03 0.01 0.01 -0.15 -0.05 0.06 84 8 0.00 0.02 -0.05 -0.03 0.00 0.02 -0.10 -0.05 0.04 85 1 -0.01 -0.02 -0.02 -0.01 -0.05 -0.08 0.01 0.03 0.02 86 6 0.05 0.03 0.01 0.01 -0.01 -0.01 0.09 -0.04 0.03 87 1 0.12 0.00 0.03 0.02 0.00 -0.02 0.15 -0.05 0.04 88 1 0.06 0.14 -0.05 0.02 0.00 -0.03 0.13 0.09 -0.10 89 1 0.08 -0.03 0.04 0.03 -0.04 0.01 0.17 -0.14 0.13 37 38 39 A A A Frequencies -- 206.6379 209.2758 215.0503 Red. masses -- 1.7936 2.3429 5.6625 Frc consts -- 0.0451 0.0605 0.1543 IR Inten -- 6.8548 0.8319 8.8759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.04 0.06 0.02 -0.01 -0.04 0.04 -0.04 2 6 -0.01 0.03 -0.01 0.02 -0.03 -0.01 -0.05 0.00 0.02 3 6 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.04 4 6 0.00 -0.03 -0.02 0.00 0.01 0.00 -0.01 0.02 0.04 5 6 -0.03 -0.04 0.02 0.04 0.03 0.00 -0.03 0.03 -0.04 6 1 0.03 0.01 0.01 -0.01 -0.02 0.00 -0.04 0.02 -0.04 7 1 0.03 -0.05 -0.02 -0.01 0.03 0.00 -0.05 0.03 0.02 8 1 -0.03 -0.06 0.01 0.04 0.05 0.00 -0.03 0.01 -0.08 9 1 -0.02 0.07 -0.01 0.02 -0.03 -0.01 -0.08 0.00 0.02 10 8 -0.04 -0.02 0.05 0.06 0.00 -0.01 -0.04 0.01 0.03 11 8 -0.02 0.02 -0.01 0.02 -0.04 -0.01 -0.04 -0.02 -0.01 12 8 -0.02 0.06 -0.02 0.00 0.00 0.00 0.10 -0.09 0.03 13 1 -0.01 0.17 0.00 0.01 0.03 0.00 0.12 -0.12 -0.06 14 8 -0.02 -0.01 -0.02 -0.03 0.03 0.00 0.12 0.01 0.03 15 1 0.03 -0.01 -0.01 0.01 0.03 0.01 -0.04 0.03 0.04 16 6 0.00 -0.02 0.01 0.02 -0.01 -0.01 -0.04 0.05 -0.02 17 8 0.03 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 18 8 0.03 0.00 -0.02 -0.01 -0.06 0.00 -0.05 0.08 0.01 19 6 0.02 0.04 0.01 -0.02 0.03 0.01 0.02 -0.03 -0.05 20 1 0.43 -0.10 -0.29 0.37 -0.10 -0.29 0.22 -0.10 -0.24 21 1 -0.37 -0.29 0.09 -0.40 -0.30 0.10 -0.15 -0.23 0.03 22 1 0.02 0.51 0.22 -0.02 0.49 0.23 0.01 0.21 0.03 23 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.00 -0.03 0.02 24 6 0.01 -0.02 0.00 -0.02 0.03 -0.02 -0.02 0.03 0.03 25 6 0.02 -0.02 0.02 -0.03 0.04 -0.04 -0.05 0.00 -0.02 26 6 0.02 0.00 0.01 -0.03 0.00 -0.01 -0.05 -0.03 -0.02 27 6 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 28 1 -0.01 0.00 -0.03 0.03 -0.01 0.06 -0.02 -0.02 0.01 29 1 0.02 -0.02 0.02 -0.03 0.04 -0.04 -0.07 0.05 -0.05 30 1 0.03 0.00 0.01 -0.07 -0.02 0.00 -0.08 -0.04 -0.02 31 1 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.01 -0.06 -0.03 32 1 0.00 -0.05 -0.01 0.01 0.10 0.01 -0.05 0.03 0.02 33 8 0.04 0.00 -0.04 -0.09 -0.02 0.08 0.04 0.01 0.01 34 8 0.01 0.01 0.02 -0.01 -0.03 -0.06 -0.02 0.10 0.09 35 8 0.03 -0.02 0.02 -0.07 0.07 -0.04 -0.04 -0.05 -0.05 36 1 0.02 -0.02 0.02 -0.05 0.04 -0.05 -0.05 -0.02 -0.06 37 8 0.04 0.00 0.02 0.03 -0.03 0.01 -0.03 -0.06 -0.02 38 1 -0.12 0.15 0.02 -0.06 0.06 0.02 -0.05 -0.04 -0.03 39 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 40 8 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.03 -0.03 -0.06 41 8 0.01 -0.02 -0.01 -0.02 0.03 0.02 -0.02 0.05 0.00 42 6 -0.02 0.00 0.01 0.02 -0.01 -0.01 0.01 0.00 0.07 43 6 -0.01 -0.02 0.02 0.01 0.03 0.00 0.08 -0.05 -0.07 44 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.05 0.00 -0.02 45 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.05 0.00 0.04 46 6 -0.01 0.01 0.01 0.01 -0.02 -0.05 0.01 0.02 0.11 47 1 0.00 0.02 0.01 0.02 -0.03 -0.01 -0.04 0.03 0.03 48 1 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.04 0.00 0.04 49 1 0.01 0.00 -0.01 -0.01 0.03 0.01 0.03 -0.03 0.04 50 1 -0.02 0.02 0.02 0.04 -0.04 -0.06 0.00 0.03 0.11 51 1 0.02 -0.02 0.01 -0.03 0.03 0.00 0.14 -0.04 -0.09 52 8 -0.04 0.01 0.03 0.03 0.01 -0.02 0.06 -0.01 0.01 53 8 -0.03 -0.06 0.00 0.03 0.07 0.02 0.04 -0.12 -0.09 54 8 0.00 -0.01 0.02 0.02 0.00 -0.01 0.02 0.11 -0.09 55 1 -0.01 -0.04 0.03 0.03 0.03 -0.01 0.02 0.10 -0.13 56 8 -0.01 0.03 -0.02 0.02 -0.07 0.06 0.11 0.06 0.01 57 1 0.02 0.05 0.00 -0.04 -0.14 0.00 0.07 0.11 0.03 58 6 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.06 -0.05 0.03 59 8 0.01 -0.01 -0.03 -0.02 0.02 0.03 0.07 -0.11 0.00 60 8 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.06 -0.04 0.01 61 6 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.07 -0.06 0.04 62 1 0.00 0.04 0.03 0.02 -0.04 -0.04 -0.12 -0.09 0.08 63 1 0.00 -0.02 0.04 0.02 0.03 -0.06 -0.12 -0.11 0.08 64 1 0.00 0.04 0.02 0.01 -0.05 -0.02 -0.07 0.06 0.01 65 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 66 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 0.04 0.02 67 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 68 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.02 0.01 69 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.02 -0.04 70 1 -0.02 0.00 0.02 0.03 0.00 -0.03 0.00 0.04 0.00 71 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.04 -0.03 72 1 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.07 0.00 0.07 73 1 -0.03 0.00 -0.02 0.05 0.00 0.03 -0.05 0.02 -0.09 74 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.04 0.09 0.04 75 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.05 0.00 0.06 76 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 -0.03 77 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 -0.06 78 8 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 0.00 -0.02 79 1 -0.01 -0.02 -0.01 0.01 0.02 0.00 -0.10 -0.06 -0.06 80 8 -0.02 0.02 -0.01 0.01 -0.01 0.00 -0.11 0.11 -0.06 81 1 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.08 0.12 -0.12 82 6 0.03 0.02 -0.01 -0.02 -0.02 0.00 -0.05 -0.02 0.01 83 8 0.05 0.02 -0.02 -0.05 -0.02 0.02 -0.10 -0.02 0.03 84 8 0.03 0.02 -0.01 -0.02 -0.02 0.00 -0.08 -0.01 0.02 85 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.06 -0.06 86 6 -0.03 0.01 -0.01 0.03 -0.01 0.02 0.06 0.00 0.01 87 1 -0.05 0.02 -0.02 0.06 -0.02 0.03 0.11 -0.02 0.02 88 1 -0.04 -0.04 0.03 0.04 0.05 -0.02 0.08 0.09 -0.07 89 1 -0.06 0.04 -0.04 0.06 -0.03 0.05 0.11 -0.07 0.07 40 41 42 A A A Frequencies -- 222.6463 230.5009 239.4332 Red. masses -- 5.7623 6.7908 5.0117 Frc consts -- 0.1683 0.2126 0.1693 IR Inten -- 13.0708 9.7785 0.6857 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.05 0.01 0.00 0.04 0.04 -0.01 2 6 0.03 0.00 -0.02 -0.02 0.03 0.05 -0.01 0.00 0.05 3 6 0.01 0.01 -0.03 -0.01 0.01 0.03 -0.01 -0.01 0.06 4 6 0.01 -0.01 -0.03 -0.02 0.01 0.03 -0.02 0.05 0.05 5 6 0.02 -0.02 0.02 -0.04 0.00 0.01 0.02 0.06 0.00 6 1 0.03 0.00 0.01 -0.01 0.03 0.00 -0.04 -0.01 0.04 7 1 0.04 -0.02 -0.01 -0.01 -0.01 0.01 -0.05 0.06 0.04 8 1 0.02 -0.01 0.05 -0.04 -0.01 -0.05 0.04 0.10 -0.11 9 1 0.06 0.00 -0.02 -0.06 0.06 0.05 -0.13 0.02 0.05 10 8 0.02 0.00 -0.03 -0.05 0.00 0.09 0.03 -0.02 0.14 11 8 0.01 0.01 0.02 0.00 0.02 0.00 0.06 0.01 -0.11 12 8 -0.03 0.06 -0.03 -0.01 -0.05 0.03 -0.04 -0.06 0.06 13 1 -0.04 0.09 0.01 0.00 -0.01 0.02 -0.08 -0.31 0.08 14 8 -0.05 -0.01 -0.02 0.00 0.04 0.02 -0.06 0.11 0.04 15 1 0.05 -0.03 -0.03 -0.02 0.06 0.04 -0.03 0.14 0.07 16 6 0.02 -0.02 0.02 -0.04 0.01 -0.03 -0.01 0.00 -0.06 17 8 0.00 0.00 0.01 0.01 -0.02 -0.03 -0.01 -0.03 -0.05 18 8 0.03 -0.04 0.00 -0.04 0.04 -0.02 -0.07 -0.06 -0.03 19 6 -0.01 0.03 0.04 0.03 -0.10 -0.09 0.04 -0.16 -0.14 20 1 -0.09 0.06 0.13 0.02 -0.10 -0.15 0.14 -0.20 -0.32 21 1 0.06 0.13 0.00 0.06 -0.15 -0.05 -0.03 -0.35 -0.04 22 1 -0.01 -0.07 0.01 0.02 -0.10 -0.11 0.03 -0.03 -0.11 23 6 -0.02 0.03 -0.03 0.08 -0.11 0.04 0.01 0.10 -0.05 24 6 0.00 -0.03 -0.01 0.04 0.03 -0.01 -0.02 -0.03 0.05 25 6 0.02 -0.02 0.02 0.04 0.06 -0.01 0.02 -0.03 0.03 26 6 0.01 0.02 0.04 0.07 0.00 -0.09 0.01 0.02 -0.03 27 6 -0.01 0.03 0.02 0.08 -0.05 -0.04 0.00 0.08 -0.09 28 1 -0.03 0.03 -0.03 0.10 -0.11 0.04 0.07 0.08 -0.02 29 1 0.06 -0.02 0.01 -0.08 -0.07 0.10 0.01 0.01 0.01 30 1 0.04 0.03 0.04 0.03 -0.03 -0.11 0.03 0.05 0.04 31 1 -0.04 0.05 0.05 0.13 -0.10 -0.10 -0.02 0.10 -0.07 32 1 0.00 -0.06 -0.02 0.02 0.09 0.00 -0.01 -0.07 0.04 33 8 -0.01 0.01 -0.04 0.05 -0.06 0.06 -0.06 0.05 0.00 34 8 -0.01 -0.04 -0.02 0.03 0.02 0.00 -0.01 -0.02 0.03 35 8 0.00 -0.06 -0.01 0.06 0.30 0.15 0.16 -0.15 0.02 36 1 0.00 -0.04 -0.02 0.12 0.16 0.21 0.11 -0.09 0.07 37 8 0.00 0.04 0.04 0.11 -0.01 -0.08 -0.02 -0.09 -0.08 38 1 -0.01 0.04 0.05 0.08 0.02 -0.05 0.13 -0.22 -0.15 39 6 0.00 0.01 0.00 0.02 -0.07 -0.02 0.00 0.07 0.02 40 8 0.03 0.04 0.06 -0.05 -0.16 -0.16 0.01 0.10 0.10 41 8 0.03 -0.05 -0.02 -0.03 0.06 0.02 -0.03 0.00 0.06 42 6 -0.02 0.01 -0.02 -0.02 -0.01 0.01 -0.02 0.01 -0.01 43 6 0.00 -0.03 0.02 -0.07 0.03 0.04 -0.02 0.01 0.01 44 6 0.00 -0.01 0.03 -0.05 0.02 0.01 -0.01 -0.01 -0.01 45 6 -0.01 0.00 0.00 -0.04 0.00 -0.03 -0.02 -0.03 -0.02 46 6 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 -0.03 -0.01 0.02 47 1 0.02 0.01 0.01 0.01 -0.02 0.02 -0.02 0.03 -0.01 48 1 0.01 -0.02 0.02 -0.05 0.02 0.02 -0.04 0.00 0.00 49 1 0.02 0.01 -0.01 -0.04 -0.02 -0.04 -0.02 -0.04 -0.03 50 1 -0.02 0.01 -0.04 -0.02 -0.02 0.01 -0.04 -0.01 0.03 51 1 0.05 -0.03 0.02 -0.08 0.03 0.04 -0.04 0.01 0.01 52 8 -0.07 0.03 0.03 -0.05 0.01 0.03 -0.02 0.01 0.00 53 8 -0.02 -0.10 0.01 -0.05 0.06 0.03 -0.01 0.03 0.02 54 8 -0.02 -0.03 0.04 -0.02 0.01 0.03 0.05 0.01 0.00 55 1 -0.02 -0.04 0.02 -0.02 0.00 0.05 0.05 0.01 0.04 56 8 -0.06 -0.02 -0.01 -0.06 0.03 -0.06 0.00 0.01 -0.05 57 1 -0.03 -0.02 0.00 0.03 0.06 -0.02 0.05 0.04 -0.01 58 6 -0.03 0.01 -0.02 -0.02 -0.03 0.00 -0.01 0.01 -0.02 59 8 -0.02 0.04 -0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.01 60 8 -0.02 0.00 -0.02 -0.03 -0.03 0.02 0.00 0.01 -0.02 61 6 0.03 0.03 -0.01 0.00 -0.02 0.03 0.01 0.02 0.00 62 1 0.05 0.06 -0.02 0.00 0.02 0.04 0.03 0.04 -0.01 63 1 0.03 0.03 0.00 0.01 -0.05 0.06 0.02 0.02 0.00 64 1 0.03 0.00 0.02 0.00 -0.01 0.03 0.02 0.01 0.01 65 6 0.04 -0.02 -0.04 -0.03 -0.01 -0.03 -0.01 0.00 -0.01 66 6 0.09 0.07 0.03 0.02 0.02 0.01 0.00 0.00 0.00 67 6 0.04 0.07 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 68 6 0.04 0.06 0.02 0.01 0.02 -0.02 0.01 0.00 0.00 69 6 0.05 0.01 -0.03 -0.03 0.03 -0.01 0.00 0.01 0.01 70 1 0.01 0.12 -0.11 -0.05 0.06 -0.06 -0.01 0.01 -0.02 71 1 0.04 0.13 -0.05 0.00 0.01 -0.02 0.00 0.00 0.00 72 1 0.02 0.04 0.06 0.04 0.04 -0.06 0.01 0.01 -0.02 73 1 0.04 0.06 -0.08 0.00 0.02 0.00 0.01 0.00 0.01 74 1 0.13 0.19 0.06 0.05 0.06 0.01 0.01 0.00 0.00 75 8 0.13 -0.03 0.15 0.02 -0.01 0.08 0.00 0.00 0.01 76 8 0.01 0.07 -0.08 0.02 0.03 -0.02 0.00 0.00 0.00 77 1 -0.04 -0.03 -0.14 0.01 0.01 -0.04 0.00 0.00 0.00 78 8 -0.03 0.02 -0.07 0.01 0.03 -0.01 0.00 0.01 0.00 79 1 -0.07 -0.05 -0.10 0.04 0.05 0.01 0.02 0.02 0.01 80 8 -0.01 0.19 -0.02 0.07 -0.01 0.04 0.02 -0.02 0.01 81 1 0.01 0.17 -0.06 0.04 -0.02 0.08 0.01 -0.02 0.02 82 6 -0.06 -0.13 -0.09 -0.01 -0.07 -0.08 0.00 -0.01 -0.02 83 8 -0.11 -0.16 0.02 0.01 -0.09 -0.02 0.01 -0.02 -0.01 84 8 -0.09 -0.10 -0.10 0.00 -0.06 -0.08 0.01 -0.01 -0.02 85 1 0.00 0.08 0.07 0.02 -0.26 -0.19 0.00 0.15 0.09 86 6 0.10 0.02 0.18 0.02 0.03 0.11 0.00 0.01 0.02 87 1 0.18 -0.07 0.35 0.03 -0.03 0.23 0.00 -0.01 0.05 88 1 0.12 0.24 0.07 0.01 0.10 0.11 0.00 0.02 0.02 89 1 0.15 0.08 0.22 0.01 0.13 0.08 0.00 0.03 0.01 43 44 45 A A A Frequencies -- 249.6963 256.6336 268.3272 Red. masses -- 5.5044 5.5201 5.4875 Frc consts -- 0.2022 0.2142 0.2328 IR Inten -- 30.1673 4.2108 4.5733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 0.03 0.03 0.00 0.01 2 6 0.01 0.06 0.04 0.00 0.05 0.01 0.02 0.01 0.02 3 6 0.02 0.05 -0.01 0.02 0.05 -0.03 0.03 0.01 -0.02 4 6 0.01 0.03 0.01 0.01 0.02 0.00 0.02 0.01 -0.02 5 6 0.02 0.01 0.02 0.01 0.01 0.00 0.03 0.00 0.02 6 1 0.04 0.05 0.01 0.03 0.04 -0.01 0.04 0.02 0.00 7 1 0.04 0.00 0.00 0.03 0.00 -0.02 0.03 -0.01 -0.03 8 1 0.03 0.03 -0.10 0.02 0.02 -0.10 0.04 0.01 0.00 9 1 -0.01 0.17 0.04 0.02 0.16 0.02 0.08 0.03 0.02 10 8 0.01 -0.01 0.17 0.00 -0.02 0.14 0.03 0.01 0.01 11 8 0.02 0.00 0.01 -0.01 -0.03 0.03 -0.01 0.01 0.07 12 8 0.04 0.11 -0.01 0.10 0.15 -0.02 0.03 0.05 -0.02 13 1 0.05 0.20 -0.01 0.13 0.28 -0.08 0.05 0.21 -0.02 14 8 -0.10 0.10 0.00 -0.06 0.07 -0.01 -0.06 0.03 -0.01 15 1 0.23 0.08 0.03 0.24 0.05 0.01 0.47 -0.03 -0.02 16 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.03 0.02 -0.02 -0.01 17 8 0.01 -0.05 -0.04 0.01 -0.04 -0.03 0.00 -0.01 0.00 18 8 -0.03 -0.06 -0.05 -0.01 -0.04 -0.03 0.01 -0.05 -0.01 19 6 0.05 -0.16 -0.12 0.04 -0.11 -0.08 0.01 -0.02 -0.01 20 1 -0.07 -0.13 -0.11 -0.08 -0.07 -0.04 -0.06 0.00 0.04 21 1 0.21 -0.14 -0.09 0.20 -0.05 -0.07 0.08 0.03 -0.02 22 1 0.04 -0.29 -0.22 0.04 -0.25 -0.18 0.01 -0.10 -0.05 23 6 0.01 -0.03 0.01 -0.01 -0.01 0.02 -0.08 -0.03 -0.02 24 6 0.02 -0.01 -0.03 0.01 0.02 -0.02 -0.11 -0.01 0.02 25 6 0.00 0.01 0.00 -0.05 -0.02 -0.01 -0.03 0.01 0.01 26 6 0.00 0.00 0.02 -0.05 -0.02 0.06 -0.02 0.02 0.01 27 6 0.02 -0.01 0.02 -0.01 -0.04 0.07 -0.04 0.00 0.03 28 1 0.02 -0.04 0.01 -0.06 0.00 -0.01 -0.06 -0.04 -0.02 29 1 0.03 -0.02 0.01 0.02 0.04 -0.06 -0.04 -0.01 0.02 30 1 0.02 0.00 -0.01 -0.04 -0.03 0.01 -0.08 0.00 0.03 31 1 0.03 0.00 0.02 -0.01 -0.03 0.07 -0.08 0.00 0.05 32 1 0.01 0.03 -0.02 0.03 0.00 -0.02 -0.12 -0.03 0.00 33 8 0.00 -0.03 0.01 0.07 0.01 -0.03 -0.10 -0.02 0.00 34 8 0.02 -0.06 -0.02 0.00 0.08 -0.04 -0.12 0.07 0.04 35 8 -0.12 0.09 -0.01 -0.14 -0.08 -0.10 0.08 -0.01 0.05 36 1 -0.08 0.04 -0.06 -0.16 -0.02 -0.16 0.06 -0.01 0.12 37 8 -0.03 0.05 0.02 -0.08 0.05 0.07 0.12 0.01 0.06 38 1 -0.04 0.06 0.04 -0.13 0.09 0.09 -0.01 0.13 0.14 39 6 0.00 -0.03 -0.01 0.00 -0.01 0.01 -0.04 -0.06 -0.06 40 8 0.00 -0.04 -0.03 0.01 -0.01 0.00 0.00 -0.02 -0.03 41 8 0.01 -0.01 -0.01 0.02 0.01 -0.01 0.01 -0.11 -0.12 42 6 0.04 0.00 -0.01 0.00 -0.01 0.00 -0.09 0.02 0.05 43 6 0.07 -0.04 -0.01 -0.03 0.02 0.00 -0.04 0.03 -0.01 44 6 0.01 -0.01 0.04 0.02 0.01 -0.03 -0.02 0.00 -0.05 45 6 -0.01 0.00 0.03 0.04 0.03 0.00 -0.02 -0.01 -0.02 46 6 0.03 -0.01 -0.02 0.02 0.02 -0.03 -0.09 0.02 0.06 47 1 0.04 -0.01 -0.01 0.01 -0.03 0.01 -0.11 0.06 0.03 48 1 0.04 -0.02 0.00 0.03 0.00 -0.01 -0.07 0.02 -0.01 49 1 0.04 0.00 0.01 -0.01 0.09 0.04 -0.07 -0.02 -0.01 50 1 0.05 -0.02 -0.03 0.02 0.04 -0.04 -0.09 0.03 0.06 51 1 0.12 -0.05 -0.01 -0.07 0.03 0.00 -0.07 0.06 -0.03 52 8 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.06 0.04 0.02 53 8 0.05 -0.10 -0.03 -0.03 0.06 0.01 -0.01 0.06 0.02 54 8 -0.10 -0.04 0.02 0.07 0.01 -0.02 0.08 0.06 -0.05 55 1 -0.10 -0.04 -0.06 0.07 0.02 0.01 0.09 0.06 0.02 56 8 -0.13 -0.02 0.00 0.14 -0.04 0.10 0.12 0.06 -0.02 57 1 -0.09 -0.03 0.01 -0.02 -0.12 0.01 0.12 0.11 0.01 58 6 0.01 0.04 0.00 0.01 -0.03 0.01 -0.02 -0.05 0.00 59 8 -0.01 0.04 0.01 0.01 -0.04 0.01 0.01 -0.06 -0.03 60 8 -0.01 0.06 0.01 0.01 -0.05 0.02 0.01 -0.08 -0.02 61 6 0.01 0.02 -0.03 -0.02 -0.04 0.02 -0.01 -0.03 0.05 62 1 0.01 0.01 -0.04 -0.03 -0.04 0.03 -0.01 0.01 0.06 63 1 0.02 0.05 -0.05 -0.03 -0.05 0.03 -0.03 -0.08 0.10 64 1 0.01 0.00 -0.03 -0.02 -0.01 0.01 -0.01 0.02 0.05 65 6 0.06 -0.01 0.03 -0.06 0.02 -0.03 0.03 -0.03 0.02 66 6 0.01 -0.02 -0.01 -0.02 0.02 0.03 0.01 -0.01 -0.08 67 6 0.02 -0.01 0.01 -0.02 0.00 0.00 0.01 0.07 -0.06 68 6 0.02 0.00 0.02 -0.03 -0.01 0.00 0.03 0.06 -0.05 69 6 0.06 -0.03 -0.01 -0.05 0.02 0.01 0.01 0.04 0.01 70 1 0.07 -0.07 0.07 -0.07 0.08 -0.07 0.05 -0.09 0.04 71 1 0.02 0.02 0.01 -0.02 -0.03 0.00 0.00 0.06 -0.04 72 1 -0.01 -0.03 0.07 -0.01 0.02 -0.04 0.04 0.03 -0.08 73 1 0.02 -0.01 -0.04 -0.04 0.00 0.03 0.06 0.05 0.00 74 1 -0.01 -0.03 -0.01 -0.01 0.04 0.03 0.04 -0.05 -0.12 75 8 0.04 0.00 -0.07 -0.04 0.01 0.08 0.01 -0.01 -0.09 76 8 0.00 -0.03 0.00 -0.01 0.04 0.00 0.01 -0.06 0.01 77 1 -0.01 -0.03 0.00 0.00 0.03 -0.01 0.00 0.01 0.06 78 8 -0.01 -0.04 -0.04 0.00 0.02 0.04 0.03 0.12 0.00 79 1 -0.04 -0.10 -0.05 0.01 0.07 0.05 0.01 0.16 0.00 80 8 -0.05 0.13 -0.04 0.02 -0.14 0.03 0.06 0.01 -0.03 81 1 -0.02 0.12 -0.10 0.00 -0.12 0.07 0.05 0.03 0.00 82 6 0.01 0.05 0.10 -0.01 -0.03 -0.10 0.01 -0.02 0.08 83 8 -0.05 0.06 0.06 0.05 -0.04 -0.08 -0.04 -0.03 0.08 84 8 -0.03 0.04 0.11 0.03 -0.02 -0.12 -0.01 -0.05 0.10 85 1 0.00 -0.05 -0.03 0.01 -0.02 0.00 -0.04 -0.01 0.00 86 6 0.01 -0.07 -0.09 -0.01 0.09 0.06 0.02 -0.10 0.00 87 1 0.01 0.00 -0.22 -0.02 0.03 0.19 0.02 -0.07 -0.08 88 1 0.02 -0.11 -0.12 -0.03 0.12 0.10 0.03 -0.12 -0.03 89 1 0.03 -0.21 -0.03 -0.04 0.23 0.01 0.04 -0.19 0.04 46 47 48 A A A Frequencies -- 277.5269 281.1496 282.0514 Red. masses -- 4.1484 4.7139 1.4995 Frc consts -- 0.1883 0.2195 0.0703 IR Inten -- 11.1196 13.8600 85.8363 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 0.02 4 6 0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 5 6 0.03 0.00 0.03 0.00 0.01 -0.02 -0.01 -0.02 0.05 6 1 0.04 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.02 7 1 0.02 -0.02 -0.05 0.00 0.03 0.04 0.01 -0.06 -0.07 8 1 0.03 -0.01 0.03 0.00 0.02 -0.02 -0.02 -0.05 0.06 9 1 0.04 -0.02 0.01 -0.02 0.01 0.00 0.01 -0.02 0.00 10 8 0.03 0.02 -0.03 0.00 0.00 0.02 -0.01 0.01 -0.04 11 8 0.00 0.02 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 12 8 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.04 0.02 13 1 -0.01 0.04 0.03 -0.01 -0.01 0.00 -0.03 -0.09 0.04 14 8 -0.05 0.03 -0.01 0.02 -0.01 0.01 -0.03 0.01 0.00 15 1 0.70 -0.06 -0.02 -0.55 0.05 0.02 0.95 -0.10 -0.03 16 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 8 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.04 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 21 1 0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 23 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.03 0.01 0.00 24 6 -0.06 -0.02 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 25 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 27 6 -0.03 0.02 -0.01 0.00 0.01 0.00 0.02 0.00 -0.01 28 1 0.00 -0.04 0.01 0.01 0.00 0.00 0.02 0.01 0.00 29 1 -0.02 -0.03 0.03 0.01 -0.01 0.01 0.00 0.01 -0.01 30 1 -0.03 0.02 0.02 0.02 0.01 0.00 0.01 0.00 -0.01 31 1 -0.06 0.03 0.00 0.00 0.01 0.00 0.03 0.00 -0.02 32 1 -0.07 0.00 0.01 0.00 0.00 0.00 0.03 0.00 0.00 33 8 -0.14 -0.04 0.04 -0.01 -0.01 0.01 0.04 0.01 -0.01 34 8 -0.05 -0.03 0.03 0.01 -0.03 0.00 0.02 0.00 -0.01 35 8 0.04 0.04 0.05 -0.01 0.02 0.00 -0.02 -0.01 -0.02 36 1 0.05 0.01 0.08 0.00 0.00 -0.01 -0.02 0.00 -0.03 37 8 0.07 -0.01 0.01 0.00 0.01 0.00 -0.04 -0.02 -0.03 38 1 0.02 0.03 0.03 0.02 0.00 0.00 -0.01 -0.05 -0.06 39 6 -0.04 -0.03 -0.04 0.00 0.00 0.00 0.02 0.01 0.02 40 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 41 8 0.00 -0.09 -0.09 0.00 -0.01 0.00 0.00 0.04 0.03 42 6 0.02 0.02 0.01 0.01 0.00 0.01 0.01 0.00 0.00 43 6 0.06 -0.03 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 44 6 0.02 -0.01 0.02 0.01 -0.02 0.03 0.00 0.00 0.00 45 6 0.01 0.00 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 46 6 0.00 0.01 0.06 0.01 -0.01 0.00 0.01 -0.01 -0.02 47 1 -0.05 0.03 -0.02 0.04 0.01 0.02 0.03 -0.01 0.01 48 1 0.03 -0.01 0.01 0.03 -0.02 0.04 0.00 0.00 0.00 49 1 0.04 -0.05 0.00 0.04 -0.02 0.00 0.00 0.01 0.00 50 1 0.02 0.00 0.04 0.02 -0.01 0.00 0.01 -0.01 -0.01 51 1 0.07 -0.04 -0.01 0.10 -0.05 -0.01 0.01 0.00 0.00 52 8 0.10 -0.05 -0.03 -0.01 0.00 0.03 -0.02 0.01 0.01 53 8 0.06 -0.01 -0.02 0.00 -0.11 -0.04 -0.01 -0.02 0.00 54 8 -0.02 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.01 55 1 -0.02 0.01 -0.05 -0.02 -0.01 -0.01 0.00 -0.01 0.01 56 8 -0.01 0.08 -0.07 -0.04 0.00 -0.02 -0.01 -0.03 0.02 57 1 0.07 0.17 0.01 -0.01 0.01 0.00 -0.03 -0.05 0.00 58 6 0.04 0.03 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 59 8 0.02 0.02 0.02 -0.01 0.02 -0.01 -0.01 0.00 0.00 60 8 0.04 0.04 0.00 -0.01 0.04 -0.02 -0.01 0.01 0.00 61 6 -0.01 0.01 -0.02 0.02 0.02 0.00 0.01 0.00 0.00 62 1 -0.02 -0.02 -0.02 0.02 0.04 0.00 0.01 0.01 0.00 63 1 -0.02 0.04 -0.04 0.03 0.01 0.01 0.01 0.00 0.01 64 1 -0.01 0.03 -0.03 0.02 0.00 0.01 0.01 -0.01 0.01 65 6 0.00 0.03 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.09 0.05 0.04 0.00 0.01 0.01 -0.01 67 6 0.01 -0.06 0.07 0.05 0.13 -0.02 0.00 0.03 -0.01 68 6 -0.01 -0.06 0.05 0.03 0.06 -0.01 0.01 0.02 -0.01 69 6 0.02 -0.03 0.01 0.01 0.03 -0.02 0.00 0.01 -0.01 70 1 0.00 0.09 -0.06 0.03 0.03 0.01 0.00 -0.01 0.01 71 1 0.02 -0.04 0.04 0.06 0.17 -0.05 0.00 0.03 -0.01 72 1 -0.04 -0.04 0.09 0.01 0.06 0.03 0.01 0.02 -0.01 73 1 -0.01 -0.04 0.02 -0.01 0.10 -0.10 0.00 0.02 -0.02 74 1 -0.03 0.07 0.14 0.07 0.11 0.02 0.01 0.01 -0.02 75 8 0.02 0.00 0.09 0.11 0.01 0.00 0.01 0.00 -0.01 76 8 -0.05 0.03 -0.02 -0.13 -0.05 -0.04 -0.01 -0.01 0.00 77 1 -0.05 -0.06 -0.08 -0.18 -0.10 -0.06 -0.02 0.00 0.00 78 8 -0.04 -0.10 0.05 -0.08 0.19 0.18 -0.01 0.05 0.02 79 1 -0.12 -0.14 0.01 -0.32 0.33 0.09 -0.02 0.08 0.02 80 8 -0.06 -0.08 0.00 -0.01 -0.27 -0.11 0.01 -0.03 -0.02 81 1 -0.04 -0.09 -0.04 0.01 -0.21 -0.14 0.01 -0.02 -0.01 82 6 -0.01 0.04 -0.08 0.01 0.00 0.00 0.00 -0.01 0.01 83 8 0.01 0.04 -0.08 -0.03 0.01 0.01 0.00 -0.01 0.01 84 8 0.00 0.07 -0.09 -0.03 0.01 0.01 0.00 -0.01 0.01 85 1 -0.05 0.02 0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 86 6 -0.01 0.11 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.00 87 1 -0.01 0.08 0.04 0.02 0.00 -0.02 0.00 -0.01 -0.01 88 1 -0.02 0.14 -0.01 0.02 0.01 -0.03 0.00 -0.02 0.00 89 1 -0.02 0.17 -0.04 0.02 -0.03 0.01 0.00 -0.03 0.01 49 50 51 A A A Frequencies -- 294.0850 303.0560 306.3004 Red. masses -- 6.3320 3.4685 5.0752 Frc consts -- 0.3227 0.1877 0.2805 IR Inten -- 2.9751 16.2248 8.6414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.01 0.00 -0.05 0.01 0.00 0.00 2 6 0.00 -0.02 -0.01 -0.04 -0.12 -0.05 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.06 -0.07 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.08 0.02 0.01 0.00 0.00 0.00 5 6 -0.02 0.00 -0.01 -0.06 0.04 -0.07 0.01 0.01 -0.01 6 1 -0.02 -0.02 0.00 -0.16 -0.13 0.02 -0.01 -0.01 0.00 7 1 -0.02 0.00 -0.01 -0.16 0.03 -0.05 -0.01 0.01 0.00 8 1 -0.02 0.00 -0.03 -0.05 0.07 -0.16 0.01 0.01 -0.01 9 1 0.01 0.00 0.00 -0.04 -0.09 -0.05 -0.01 -0.01 0.00 10 8 -0.02 -0.02 0.01 -0.02 -0.12 0.01 0.01 0.00 0.00 11 8 -0.01 -0.03 0.02 -0.04 -0.13 -0.04 -0.01 0.00 -0.01 12 8 0.04 0.02 0.00 0.16 0.07 0.02 0.01 0.00 0.00 13 1 0.06 0.14 -0.04 0.27 0.52 -0.14 0.01 0.00 -0.01 14 8 0.01 0.00 -0.01 0.02 0.06 -0.02 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.29 0.06 0.02 0.02 0.00 0.00 16 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 18 8 -0.01 0.02 0.01 -0.02 0.02 0.03 0.00 -0.02 0.00 19 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 20 1 -0.02 0.01 0.03 -0.06 0.05 0.10 0.00 0.00 0.00 21 1 0.03 0.03 -0.01 0.05 0.10 -0.01 0.00 0.00 0.00 22 1 0.00 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 0.00 0.01 23 6 0.02 0.00 -0.01 -0.03 0.03 0.02 -0.03 -0.01 0.00 24 6 -0.04 0.03 0.05 0.02 0.00 0.00 0.00 -0.01 0.00 25 6 -0.01 0.04 -0.02 0.01 0.00 -0.03 0.01 0.00 0.00 26 6 -0.01 -0.01 -0.01 0.00 -0.03 -0.05 0.00 0.00 0.00 27 6 0.00 -0.04 0.01 -0.06 -0.07 0.01 -0.02 0.01 0.00 28 1 -0.05 0.01 -0.05 -0.07 0.07 0.04 0.00 -0.02 0.02 29 1 -0.04 0.06 -0.03 -0.06 -0.02 -0.01 0.01 -0.01 0.00 30 1 -0.04 -0.03 -0.03 -0.01 -0.04 -0.07 0.01 0.01 0.01 31 1 0.00 -0.05 0.01 -0.07 -0.09 0.01 -0.03 0.02 0.00 32 1 -0.21 0.03 0.01 0.03 0.00 0.00 -0.01 0.02 0.00 33 8 0.10 0.06 -0.05 0.00 0.02 -0.01 -0.07 -0.02 0.03 34 8 -0.02 -0.09 0.23 0.02 -0.01 -0.02 0.01 -0.05 0.03 35 8 -0.04 0.04 -0.03 0.11 0.01 0.03 -0.02 0.03 0.00 36 1 -0.01 -0.01 -0.05 0.11 -0.01 0.11 -0.01 0.01 -0.02 37 8 0.03 0.01 0.01 0.09 0.02 0.00 0.00 0.00 0.00 38 1 -0.06 0.09 0.04 -0.20 0.29 0.09 0.01 -0.01 0.00 39 6 0.02 -0.02 0.00 0.00 0.05 0.03 -0.02 -0.01 -0.02 40 8 0.00 -0.04 -0.03 0.00 0.07 0.06 0.00 0.01 0.00 41 8 0.01 0.01 0.01 -0.02 0.05 0.05 -0.01 -0.03 -0.03 42 6 -0.02 0.04 0.05 0.01 -0.01 -0.01 0.07 0.00 0.01 43 6 0.00 0.01 -0.03 0.00 -0.01 0.01 0.04 -0.08 0.00 44 6 -0.04 -0.09 -0.07 -0.01 0.01 0.02 0.04 -0.03 0.07 45 6 -0.07 -0.19 -0.01 0.00 0.01 -0.01 0.05 -0.01 0.04 46 6 -0.07 -0.09 0.17 0.01 0.00 -0.02 0.05 0.00 0.05 47 1 -0.07 0.14 0.00 0.02 -0.02 -0.01 0.03 0.01 -0.02 48 1 -0.21 -0.03 -0.02 0.01 0.00 0.01 0.07 -0.04 0.09 49 1 -0.15 -0.24 0.00 0.02 0.00 -0.01 0.08 -0.04 0.01 50 1 -0.13 -0.18 0.27 0.01 0.00 -0.03 0.08 -0.01 0.03 51 1 -0.02 0.06 -0.07 0.01 -0.02 0.02 0.15 -0.13 0.02 52 8 0.02 0.01 0.03 0.00 -0.01 0.00 0.11 -0.10 0.00 53 8 0.02 0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.09 -0.14 54 8 0.20 0.01 -0.07 -0.03 -0.01 0.02 0.08 -0.06 0.10 55 1 0.22 0.09 0.08 -0.03 -0.02 0.01 0.07 -0.11 0.16 56 8 0.02 -0.18 0.01 -0.04 0.01 -0.02 0.01 0.05 -0.03 57 1 -0.03 -0.18 0.00 0.03 0.02 0.00 0.04 0.10 0.01 58 6 -0.05 0.08 -0.06 0.01 0.00 0.00 0.04 0.05 0.00 59 8 -0.06 0.10 -0.07 0.00 0.01 0.01 0.02 0.05 0.01 60 8 -0.09 0.19 -0.11 0.01 -0.01 0.01 0.02 0.10 -0.01 61 6 0.09 0.11 0.00 -0.01 0.00 -0.01 0.01 0.04 -0.03 62 1 0.15 0.21 -0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.03 63 1 0.13 0.07 0.04 -0.01 0.02 -0.02 0.02 0.07 -0.05 64 1 0.10 0.02 0.05 -0.01 0.00 -0.02 0.00 0.04 -0.04 65 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 0.02 66 6 0.00 -0.01 0.02 0.01 0.00 0.00 -0.08 0.04 -0.07 67 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.11 0.05 -0.08 68 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.10 0.03 -0.07 69 6 0.02 0.00 0.01 0.00 0.00 -0.01 -0.11 0.00 -0.08 70 1 0.02 0.01 -0.02 0.00 0.00 0.00 -0.12 -0.02 0.07 71 1 0.01 -0.01 0.02 0.00 0.01 0.00 -0.11 -0.06 -0.05 72 1 0.00 -0.01 0.03 0.00 0.01 0.00 -0.05 0.03 -0.15 73 1 0.02 -0.01 0.02 0.00 0.00 -0.01 -0.18 0.03 -0.12 74 1 -0.01 0.00 0.03 0.01 0.01 0.00 -0.03 -0.04 -0.15 75 8 0.01 0.00 0.01 0.01 0.00 0.00 -0.13 0.04 -0.02 76 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.06 0.08 0.08 77 1 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.12 0.23 0.17 78 8 0.00 -0.04 0.00 -0.01 0.00 0.01 0.05 0.13 -0.04 79 1 0.01 -0.05 0.00 -0.02 0.01 0.00 0.40 0.30 0.12 80 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.04 81 1 0.00 0.05 -0.01 0.00 -0.01 -0.01 -0.04 -0.10 0.11 82 6 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.05 0.01 83 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 0.00 84 8 0.00 0.01 -0.02 0.00 0.01 0.00 0.01 -0.12 0.03 85 1 0.03 -0.06 -0.06 -0.01 0.10 0.06 -0.03 0.03 0.01 86 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.07 87 1 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 0.12 88 1 0.00 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.08 89 1 0.00 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.05 0.04 52 53 54 A A A Frequencies -- 317.2149 320.0516 327.4644 Red. masses -- 4.3079 5.2423 4.3061 Frc consts -- 0.2554 0.3164 0.2721 IR Inten -- 21.0059 4.8225 7.3128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.01 0.00 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 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.02 0.01 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 31 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.07 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 33 8 0.05 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 34 8 -0.03 0.00 0.05 0.00 -0.02 0.02 0.00 0.02 -0.01 35 8 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 8 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.02 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 39 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.07 0.02 -0.08 -0.01 0.00 -0.01 0.00 0.00 0.00 43 6 -0.03 -0.02 0.00 0.02 -0.02 -0.01 -0.02 0.01 0.01 44 6 -0.02 -0.02 0.01 0.01 -0.01 -0.03 -0.01 0.01 0.02 45 6 -0.04 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 46 6 -0.09 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 47 1 -0.12 0.05 -0.11 -0.01 0.01 -0.01 0.00 0.00 0.00 48 1 -0.06 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 49 1 -0.04 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 50 1 -0.14 0.03 0.04 -0.02 0.00 0.01 0.00 0.00 -0.01 51 1 -0.03 -0.05 0.02 -0.02 0.01 -0.03 0.03 -0.02 0.02 52 8 -0.04 -0.01 -0.09 -0.02 0.01 -0.01 0.00 0.00 0.00 53 8 -0.02 -0.03 0.00 0.04 -0.06 0.09 -0.03 0.02 -0.07 54 8 0.10 -0.04 0.05 -0.08 0.05 -0.08 0.06 -0.04 0.07 55 1 0.10 -0.06 0.17 -0.08 0.06 -0.18 0.07 -0.03 0.13 56 8 -0.02 -0.05 0.03 -0.02 0.00 -0.01 0.01 0.00 0.01 57 1 -0.03 -0.07 0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 58 6 0.08 0.05 0.03 0.01 0.01 0.01 0.00 0.00 0.00 59 8 0.12 0.13 0.05 0.02 0.02 0.01 0.00 -0.01 0.00 60 8 0.11 -0.13 0.18 0.02 -0.02 0.03 0.00 0.00 0.00 61 6 -0.15 0.11 -0.22 -0.02 0.02 -0.03 0.00 0.00 0.01 62 1 -0.29 -0.18 -0.19 -0.04 -0.03 -0.03 0.00 0.00 0.01 63 1 -0.21 0.27 -0.36 -0.03 0.04 -0.06 0.00 -0.01 0.01 64 1 -0.18 0.24 -0.34 -0.03 0.03 -0.05 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.03 0.02 0.01 0.01 -0.01 -0.01 66 6 0.01 0.00 0.00 -0.03 0.05 -0.02 0.04 0.00 0.03 67 6 0.02 0.00 0.00 0.01 0.13 0.01 -0.04 0.00 -0.06 68 6 0.01 0.01 0.00 0.02 0.01 0.13 -0.04 0.00 -0.08 69 6 -0.01 0.00 -0.01 0.06 0.02 0.11 -0.05 -0.01 -0.08 70 1 -0.01 0.00 0.01 0.08 0.02 -0.04 -0.06 0.06 0.01 71 1 0.02 0.02 0.00 -0.02 0.14 0.09 -0.02 -0.08 -0.08 72 1 0.01 0.02 0.00 -0.03 -0.03 0.20 0.00 0.02 -0.14 73 1 -0.01 0.01 -0.02 0.06 0.06 0.06 -0.05 -0.02 -0.06 74 1 0.00 0.00 0.01 0.04 -0.01 -0.09 0.18 0.13 -0.01 75 8 0.01 0.00 -0.01 0.01 0.04 -0.08 0.08 -0.07 0.22 76 8 0.00 0.00 -0.03 -0.11 -0.10 0.23 -0.12 -0.12 0.10 77 1 0.02 -0.01 -0.04 -0.43 -0.07 0.33 -0.47 -0.22 0.11 78 8 -0.02 0.00 0.03 0.14 0.06 -0.25 0.10 0.02 -0.12 79 1 -0.11 -0.01 -0.01 0.16 -0.25 -0.26 0.50 0.11 0.07 80 8 0.01 0.00 -0.01 -0.08 -0.09 0.01 0.05 0.01 0.01 81 1 0.01 -0.08 -0.02 -0.04 -0.05 -0.07 0.01 -0.05 0.07 82 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.04 -0.01 83 8 0.00 0.00 0.01 0.02 -0.01 -0.07 -0.03 0.03 0.05 84 8 0.00 0.00 0.00 0.03 -0.10 -0.01 -0.04 0.20 -0.05 85 1 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 -0.01 0.00 0.00 0.09 0.04 -0.01 -0.07 -0.07 87 1 0.00 -0.01 -0.01 0.00 0.04 0.15 -0.01 -0.02 -0.18 88 1 0.00 -0.02 0.00 -0.01 0.14 0.05 0.00 -0.12 -0.08 89 1 0.00 -0.02 0.00 0.00 0.19 0.01 0.00 -0.19 -0.04 55 56 57 A A A Frequencies -- 348.8265 353.7239 363.4573 Red. masses -- 1.6734 4.0824 5.9835 Frc consts -- 0.1200 0.3009 0.4657 IR Inten -- 94.7161 7.4020 16.7099 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 0.01 0.00 0.01 0.00 0.05 2 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.07 0.07 3 6 0.03 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.06 -0.05 4 6 0.05 -0.02 0.01 0.00 0.00 0.01 0.03 0.00 -0.03 5 6 0.05 -0.01 0.06 0.01 0.00 0.01 0.03 -0.01 0.03 6 1 0.08 0.01 -0.02 0.00 -0.01 0.00 0.07 0.11 -0.06 7 1 0.05 -0.02 0.02 0.00 0.00 0.00 0.07 -0.01 0.00 8 1 0.04 -0.04 0.09 0.01 0.00 0.01 0.02 -0.01 0.08 9 1 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.15 0.09 0.07 10 8 0.03 0.02 0.01 0.01 -0.01 0.00 0.01 0.09 0.00 11 8 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.05 -0.01 0.21 12 8 -0.09 -0.09 -0.03 -0.02 -0.03 0.00 0.02 0.05 -0.05 13 1 -0.01 0.84 0.11 0.00 0.21 0.03 0.02 -0.01 -0.06 14 8 0.03 -0.02 0.02 0.01 0.00 0.01 0.00 -0.04 -0.02 15 1 -0.09 -0.01 0.01 0.00 0.00 0.01 -0.07 -0.06 -0.05 16 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 17 8 -0.02 0.03 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 18 8 -0.02 0.05 0.01 -0.01 0.01 0.00 0.02 -0.04 -0.02 19 6 -0.01 -0.03 -0.05 0.00 -0.01 -0.01 0.01 -0.02 -0.01 20 1 -0.07 -0.01 -0.05 -0.02 0.00 -0.01 0.01 -0.03 -0.05 21 1 0.08 -0.03 -0.02 0.02 -0.01 0.00 0.00 -0.06 0.01 22 1 -0.01 -0.09 -0.09 0.00 -0.02 -0.02 0.01 -0.02 0.00 23 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.02 0.03 24 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.06 0.05 -0.01 25 6 -0.02 -0.01 0.01 0.02 -0.01 0.00 -0.09 0.02 -0.02 26 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.08 -0.03 -0.10 27 6 0.01 0.00 -0.02 0.00 0.01 -0.01 -0.06 -0.10 0.04 28 1 0.02 0.01 0.00 0.02 0.00 0.01 -0.14 0.03 0.01 29 1 -0.02 -0.01 0.01 0.03 -0.01 0.00 -0.21 0.01 0.00 30 1 -0.01 0.00 -0.01 0.03 0.01 0.01 -0.16 -0.07 -0.09 31 1 0.01 0.00 -0.02 0.01 0.03 0.00 -0.11 -0.22 0.00 32 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 33 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.05 0.05 -0.03 34 8 -0.02 0.03 -0.02 0.02 -0.05 0.03 -0.06 0.20 -0.10 35 8 -0.02 -0.02 0.01 -0.05 0.02 -0.02 0.18 -0.05 0.07 36 1 -0.01 -0.03 0.00 -0.04 0.03 -0.05 0.19 -0.12 0.21 37 8 0.04 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.11 -0.10 38 1 -0.27 0.30 0.00 -0.07 0.08 0.00 0.09 -0.22 -0.11 39 6 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.02 40 8 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.01 0.01 41 8 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.05 0.01 42 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 0.00 0.03 43 6 0.01 0.00 0.00 -0.01 -0.02 0.01 0.03 -0.03 0.00 44 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.03 45 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.04 -0.04 46 6 0.00 0.00 -0.01 0.02 0.00 0.02 0.00 -0.01 -0.05 47 1 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.01 0.01 48 1 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 -0.02 0.05 49 1 0.01 0.01 0.00 0.00 -0.02 0.01 0.04 -0.01 -0.05 50 1 0.01 0.00 -0.01 0.02 0.00 0.02 0.04 -0.08 -0.05 51 1 0.01 0.00 0.00 -0.05 0.00 0.00 0.04 -0.05 0.01 52 8 0.01 0.00 0.00 0.01 -0.03 0.01 0.07 -0.06 -0.01 53 8 0.01 0.00 -0.01 -0.01 -0.01 0.05 0.02 -0.02 -0.02 54 8 0.01 -0.01 0.01 -0.03 0.02 -0.04 -0.03 0.00 0.02 55 1 0.01 -0.01 0.01 -0.03 0.07 -0.10 -0.03 0.02 -0.03 56 8 -0.01 -0.01 0.01 0.05 0.04 -0.02 -0.12 -0.15 0.02 57 1 -0.03 -0.03 -0.01 0.08 0.09 0.02 -0.27 -0.28 -0.10 58 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.03 0.01 59 8 0.00 -0.01 0.00 0.00 0.02 0.01 0.02 -0.01 0.01 60 8 0.00 0.01 -0.01 0.00 0.01 0.01 0.03 0.09 -0.04 61 6 0.00 -0.01 0.01 0.00 0.02 -0.02 0.01 0.00 0.02 62 1 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.02 63 1 0.00 -0.01 0.01 0.00 0.03 -0.03 0.01 -0.01 0.02 64 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 0.02 65 6 0.00 0.00 0.00 -0.05 -0.04 -0.05 -0.01 -0.01 -0.01 66 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 67 6 0.00 -0.01 0.00 0.00 0.06 0.03 -0.01 0.02 0.02 68 6 0.00 0.00 -0.01 -0.01 0.03 0.09 -0.02 0.01 0.04 69 6 0.00 0.00 -0.01 -0.01 0.02 0.05 0.00 0.00 0.01 70 1 0.00 0.00 0.01 -0.02 0.01 -0.12 0.00 0.01 -0.04 71 1 0.00 -0.01 0.00 -0.01 0.09 0.04 -0.01 0.04 0.03 72 1 0.00 0.00 -0.01 -0.03 0.02 0.11 -0.03 0.01 0.06 73 1 -0.01 -0.01 0.00 0.04 0.07 0.00 0.00 0.03 -0.02 74 1 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.03 0.00 0.00 75 8 0.00 0.00 0.00 -0.03 0.00 -0.04 -0.01 0.01 -0.03 76 8 0.00 0.00 0.00 0.07 0.07 0.01 0.02 0.05 0.02 77 1 0.00 0.00 0.00 0.12 0.09 0.00 0.06 0.07 0.03 78 8 0.00 0.00 0.00 0.02 0.07 -0.03 0.00 0.01 -0.02 79 1 0.04 0.02 0.02 -0.43 -0.25 -0.25 -0.03 -0.03 -0.03 80 8 0.00 0.00 0.00 -0.04 -0.04 0.06 -0.04 -0.03 0.02 81 1 0.00 -0.01 0.00 -0.03 0.03 0.05 -0.03 -0.03 0.01 82 6 0.00 0.00 0.00 -0.03 -0.05 -0.04 -0.01 -0.02 -0.02 83 8 0.00 0.01 -0.01 0.05 -0.11 0.09 0.01 -0.04 0.02 84 8 0.00 -0.02 0.01 0.02 0.21 -0.14 0.00 0.04 -0.04 85 1 0.00 0.01 0.01 -0.01 0.02 0.01 0.01 0.02 0.01 86 6 0.00 0.02 0.00 -0.01 -0.24 0.01 0.00 -0.06 0.01 87 1 0.00 0.01 0.01 -0.05 -0.17 -0.12 -0.01 -0.05 -0.02 88 1 0.00 0.03 0.00 -0.01 -0.36 0.04 0.00 -0.09 0.02 89 1 0.00 0.03 0.00 -0.04 -0.32 0.00 -0.01 -0.08 0.01 58 59 60 A A A Frequencies -- 369.1121 369.7596 374.9312 Red. masses -- 5.3430 1.3244 4.5457 Frc consts -- 0.4289 0.1067 0.3765 IR Inten -- 8.3096 85.2421 6.6801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 0.00 0.00 0.00 -0.03 -0.02 -0.16 2 6 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.08 -0.04 0.08 3 6 -0.02 -0.04 0.06 0.00 0.00 0.00 0.10 -0.05 0.05 4 6 -0.04 0.01 0.03 0.00 0.00 0.00 0.07 -0.04 -0.01 5 6 -0.03 0.01 -0.06 0.00 0.00 0.00 0.02 -0.07 -0.09 6 1 -0.07 -0.08 0.07 0.00 0.00 0.00 0.14 -0.07 0.10 7 1 -0.08 0.02 0.01 0.00 0.00 0.00 0.10 -0.06 0.00 8 1 -0.03 0.03 -0.14 0.00 0.00 0.00 0.02 -0.14 -0.22 9 1 -0.13 -0.09 -0.05 0.00 0.00 0.00 0.16 -0.08 0.08 10 8 -0.02 -0.07 -0.01 0.00 0.00 0.00 -0.03 -0.08 0.02 11 8 0.03 0.06 -0.16 0.00 0.00 0.00 0.06 0.09 0.16 12 8 0.00 -0.05 0.07 0.00 0.00 0.00 0.04 0.02 0.06 13 1 -0.01 -0.14 0.05 0.00 0.00 0.00 0.08 0.45 0.13 14 8 -0.03 0.06 0.02 0.00 0.00 0.00 -0.15 0.10 -0.04 15 1 0.06 0.08 0.05 -0.01 0.00 0.00 -0.28 0.19 0.06 16 6 0.01 -0.03 -0.03 0.00 0.00 0.00 -0.03 -0.02 -0.07 17 8 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.11 -0.02 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.15 0.05 19 6 0.01 0.04 0.05 0.00 0.00 0.00 0.00 0.09 0.08 20 1 0.02 0.05 0.15 0.00 0.00 0.00 0.08 0.09 0.24 21 1 0.00 0.13 -0.01 0.00 0.00 0.00 -0.07 0.22 -0.02 22 1 0.01 0.04 0.05 0.00 0.00 0.00 0.00 0.14 0.10 23 6 0.04 0.01 -0.04 0.00 0.00 0.00 0.02 0.01 -0.02 24 6 -0.02 0.07 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 -0.01 0.06 0.10 0.00 0.00 0.00 0.01 0.00 0.01 26 6 0.01 0.07 0.09 0.00 0.00 0.00 0.02 0.02 -0.01 27 6 0.04 0.11 -0.04 0.00 0.00 0.00 0.04 0.04 -0.02 28 1 0.09 -0.06 -0.08 0.00 0.00 0.00 0.04 -0.01 -0.02 29 1 0.03 0.11 0.06 0.00 0.00 0.00 0.03 0.01 0.00 30 1 -0.01 0.07 0.11 0.00 0.00 0.00 0.02 0.03 0.02 31 1 0.09 0.21 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 32 1 0.08 0.00 0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 33 8 -0.01 0.08 0.04 0.00 0.00 0.00 -0.02 0.00 0.01 34 8 -0.01 0.20 -0.06 0.00 -0.01 0.00 -0.01 -0.02 0.00 35 8 0.02 -0.10 0.04 0.00 0.00 0.00 -0.03 -0.01 -0.01 36 1 0.03 -0.10 -0.01 0.00 0.00 -0.01 -0.03 0.01 -0.04 37 8 0.05 0.08 0.12 0.00 0.00 0.00 -0.06 -0.12 -0.11 38 1 -0.14 0.26 0.16 0.00 0.00 0.00 -0.01 -0.13 -0.26 39 6 0.01 -0.07 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 40 8 -0.02 -0.13 -0.11 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 0.02 -0.07 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 42 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.02 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 45 6 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 46 6 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 47 1 -0.02 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 48 1 0.01 0.00 0.01 0.01 -0.02 0.01 0.01 0.00 -0.01 49 1 0.03 0.02 -0.03 0.01 -0.02 0.00 0.00 0.01 0.01 50 1 0.00 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 51 1 0.03 -0.02 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 52 8 0.04 -0.02 -0.01 -0.02 0.00 0.02 0.00 0.01 0.00 53 8 0.02 -0.02 -0.02 0.02 -0.01 0.05 0.00 0.00 0.00 54 8 -0.01 -0.01 0.01 -0.04 0.02 -0.04 0.01 0.00 0.00 55 1 -0.01 0.00 -0.01 -0.04 0.06 -0.10 0.01 -0.01 0.00 56 8 -0.09 -0.14 0.05 0.01 0.00 -0.01 0.01 0.02 0.00 57 1 -0.33 -0.30 -0.11 0.02 0.01 0.00 0.01 0.02 0.01 58 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 60 8 0.02 0.04 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 61 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 62 1 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 63 1 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 64 1 0.00 0.01 0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 65 6 0.00 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 66 6 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 67 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 70 1 0.01 0.00 -0.02 0.04 0.01 -0.04 0.00 0.00 0.00 71 1 0.00 0.02 0.02 0.00 0.02 0.00 0.00 0.00 0.00 72 1 -0.02 0.01 0.04 -0.01 -0.02 0.04 0.00 0.00 0.00 73 1 0.00 0.01 -0.02 0.05 -0.02 0.05 0.00 0.00 0.00 74 1 -0.02 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 75 8 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 76 8 0.01 0.03 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 77 1 0.03 0.05 0.02 0.08 0.09 0.02 0.00 0.00 0.00 78 8 -0.01 0.00 -0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 79 1 0.06 0.02 0.02 0.74 0.46 0.39 -0.01 0.00 0.00 80 8 -0.02 -0.02 0.01 -0.03 0.00 -0.03 0.00 0.00 0.00 81 1 -0.02 -0.02 0.00 -0.02 -0.11 -0.08 0.00 0.00 0.00 82 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 83 8 0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 84 8 0.00 0.02 -0.02 0.00 0.03 -0.02 0.00 0.00 0.00 85 1 0.03 -0.21 -0.14 0.00 0.00 0.00 0.00 -0.01 0.00 86 6 0.00 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 87 1 0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 88 1 0.00 -0.04 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 89 1 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 377.4455 389.4860 394.1465 Red. masses -- 4.1133 5.3631 3.7391 Frc consts -- 0.3453 0.4793 0.3422 IR Inten -- 47.4416 18.7141 22.0107 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 0.01 0.01 0.05 2 6 0.08 -0.07 -0.02 0.00 0.02 0.01 0.00 -0.04 -0.01 3 6 0.09 -0.06 -0.05 -0.01 0.02 0.01 -0.01 -0.04 -0.03 4 6 0.09 -0.08 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.01 5 6 0.04 -0.08 0.08 -0.01 0.00 -0.01 0.00 0.01 0.03 6 1 0.11 -0.10 0.06 -0.01 0.03 0.00 -0.03 -0.06 -0.02 7 1 0.14 -0.11 -0.02 0.00 0.01 0.01 -0.02 0.00 -0.02 8 1 0.03 -0.16 0.09 -0.01 0.01 -0.02 0.00 0.01 0.06 9 1 0.08 0.01 -0.02 -0.01 0.01 0.00 0.04 -0.03 -0.01 10 8 0.01 -0.09 0.06 -0.01 0.02 -0.01 0.01 -0.05 0.00 11 8 0.09 -0.12 -0.03 0.00 0.02 0.00 0.00 -0.04 0.02 12 8 -0.01 0.12 -0.03 0.00 -0.01 0.01 0.01 0.02 -0.03 13 1 -0.14 -0.70 0.02 -0.02 -0.22 -0.01 0.07 0.48 -0.02 14 8 -0.03 -0.04 -0.04 0.00 0.01 0.00 0.03 -0.03 -0.01 15 1 -0.17 -0.01 -0.03 0.00 0.01 0.01 0.03 -0.05 -0.03 16 6 -0.07 0.10 -0.01 0.00 -0.02 -0.01 0.00 0.05 0.03 17 8 -0.06 0.09 0.00 0.01 -0.03 0.00 -0.03 0.09 0.02 18 8 -0.08 0.22 0.08 0.01 -0.02 -0.01 0.00 0.00 0.01 19 6 -0.05 -0.01 -0.09 0.01 0.01 0.02 -0.02 -0.02 -0.05 20 1 -0.06 -0.02 -0.18 0.01 0.01 0.07 -0.02 -0.04 -0.18 21 1 0.00 -0.10 -0.02 0.01 0.05 -0.01 -0.03 -0.14 0.03 22 1 -0.05 -0.02 -0.12 0.01 0.00 0.02 -0.02 -0.01 -0.05 23 6 0.02 0.01 -0.02 0.03 0.00 0.00 -0.05 0.01 0.00 24 6 -0.03 -0.01 -0.01 -0.04 -0.06 -0.01 0.07 0.12 0.06 25 6 -0.02 0.00 -0.01 -0.02 -0.04 -0.02 0.07 0.09 0.03 26 6 -0.01 -0.01 0.01 0.00 -0.01 -0.04 0.02 0.01 0.06 27 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 -0.02 0.02 0.03 28 1 0.04 0.02 0.01 0.03 0.02 0.02 -0.07 -0.02 -0.05 29 1 -0.02 -0.01 0.00 -0.02 -0.09 0.01 0.05 0.18 -0.02 30 1 -0.03 -0.03 -0.02 0.01 0.00 -0.05 0.02 0.01 0.07 31 1 -0.02 -0.03 0.03 0.04 -0.03 -0.04 -0.08 0.04 0.08 32 1 -0.02 0.00 0.00 -0.08 -0.06 -0.02 0.06 0.13 0.06 33 8 -0.03 -0.02 0.01 0.02 -0.06 -0.04 -0.03 0.13 0.05 34 8 -0.04 0.03 -0.03 -0.05 -0.05 0.03 0.09 -0.05 0.06 35 8 0.02 0.00 0.01 -0.04 0.02 0.01 0.08 -0.01 -0.03 36 1 0.02 -0.01 0.04 -0.05 0.02 0.03 0.06 0.03 -0.03 37 8 0.04 0.07 0.06 0.07 0.02 -0.01 -0.13 -0.05 -0.01 38 1 0.11 -0.02 0.17 -0.10 0.17 0.05 0.31 -0.45 -0.13 39 6 0.00 0.02 -0.02 0.03 0.03 0.02 -0.05 -0.05 -0.03 40 8 -0.01 0.01 0.01 0.02 0.03 0.04 -0.03 -0.05 -0.08 41 8 -0.02 -0.01 0.01 0.00 0.05 0.05 0.00 -0.08 -0.08 42 6 -0.01 0.01 0.01 -0.06 0.04 -0.04 0.01 -0.01 -0.04 43 6 0.01 0.00 0.00 0.07 0.11 -0.10 0.01 0.05 -0.03 44 6 0.00 0.00 0.01 0.04 0.10 -0.04 0.01 0.05 -0.01 45 6 0.00 0.00 0.00 -0.02 0.07 0.04 0.00 0.02 0.01 46 6 -0.01 0.00 0.00 -0.06 0.05 0.01 0.02 0.01 0.00 47 1 -0.02 0.00 0.00 -0.12 0.00 -0.06 0.02 -0.02 -0.03 48 1 0.00 0.00 0.01 0.00 0.12 -0.16 0.01 0.05 -0.06 49 1 0.00 0.00 0.00 -0.04 0.09 0.05 -0.01 0.03 0.01 50 1 0.01 -0.01 -0.02 -0.08 0.12 -0.01 -0.04 0.04 0.03 51 1 0.02 -0.01 0.00 0.16 0.05 -0.08 0.04 0.03 -0.02 52 8 0.02 -0.01 -0.01 0.00 0.15 -0.13 -0.03 0.07 -0.04 53 8 0.01 0.00 -0.01 0.05 -0.01 -0.11 0.00 -0.01 -0.03 54 8 0.00 0.00 0.01 0.15 -0.10 0.08 0.03 -0.03 0.03 55 1 0.00 0.00 0.01 0.15 -0.20 0.28 0.02 -0.08 0.09 56 8 -0.01 -0.01 0.00 -0.12 0.04 0.06 -0.05 0.00 0.02 57 1 -0.04 -0.02 -0.01 -0.03 0.01 0.06 0.05 -0.02 0.03 58 6 0.00 0.00 0.01 -0.03 -0.03 0.02 -0.01 -0.02 -0.01 59 8 0.00 -0.01 0.00 -0.03 -0.09 0.00 -0.02 -0.02 0.00 60 8 0.01 0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.04 0.01 61 6 0.00 -0.01 0.01 0.00 -0.10 0.08 0.00 -0.03 0.01 62 1 0.00 0.00 0.01 0.03 -0.03 0.07 0.01 -0.01 0.01 63 1 0.00 -0.01 0.01 0.01 -0.15 0.12 0.00 -0.03 0.02 64 1 0.00 0.00 0.01 0.01 -0.11 0.10 0.00 -0.04 0.02 65 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 -0.01 66 6 0.00 0.00 0.00 0.00 0.06 0.04 0.01 0.02 0.01 67 6 0.00 0.00 0.00 0.04 0.03 0.08 0.02 0.01 0.03 68 6 0.00 0.00 0.01 -0.02 0.01 0.09 0.00 0.00 0.03 69 6 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 70 1 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 0.01 0.00 71 1 0.00 0.00 0.00 0.03 0.09 0.07 0.02 0.04 0.02 72 1 0.00 0.00 0.01 -0.03 0.09 0.14 -0.01 0.04 0.04 73 1 0.00 0.00 -0.01 -0.01 0.04 -0.10 -0.01 0.01 -0.03 74 1 -0.01 0.00 0.00 -0.07 0.02 0.07 -0.01 0.01 0.03 75 8 0.00 0.00 -0.01 0.04 0.06 -0.11 0.02 0.02 -0.04 76 8 0.00 0.01 0.00 -0.01 0.07 0.03 -0.01 0.01 0.01 77 1 0.01 0.01 0.01 0.03 0.09 0.04 -0.01 0.01 0.00 78 8 0.00 0.00 0.00 -0.04 -0.06 -0.04 -0.02 -0.02 -0.01 79 1 -0.03 -0.02 -0.02 0.29 0.06 0.11 0.11 0.03 0.05 80 8 0.00 -0.01 0.01 -0.05 -0.08 0.06 -0.01 -0.02 0.02 81 1 0.00 0.00 0.01 -0.03 -0.09 0.04 -0.01 -0.02 0.01 82 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.01 0.00 83 8 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 -0.01 0.01 84 8 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 85 1 0.00 0.03 0.00 0.03 0.04 0.03 -0.03 -0.08 -0.07 86 6 0.00 -0.01 0.00 0.00 -0.06 0.02 0.00 -0.01 0.01 87 1 0.00 0.00 0.00 0.01 -0.05 0.01 0.00 -0.01 0.00 88 1 0.00 -0.01 0.00 0.00 -0.07 0.02 0.00 -0.02 0.01 89 1 0.00 -0.01 0.00 0.00 -0.07 0.02 0.00 -0.02 0.01 64 65 66 A A A Frequencies -- 411.5445 430.5617 436.0115 Red. masses -- 6.3642 5.8693 1.9536 Frc consts -- 0.6351 0.6411 0.2188 IR Inten -- 19.7977 4.6884 33.6941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 -0.03 0.13 -0.01 0.00 -0.02 2 6 0.00 0.00 0.00 0.08 -0.13 -0.01 -0.02 0.02 0.01 3 6 0.00 0.00 0.00 -0.02 -0.07 0.02 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.07 0.07 -0.05 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 -0.11 0.07 -0.07 -0.02 0.00 0.00 6 1 0.01 0.00 0.00 -0.17 -0.18 0.05 0.00 0.03 -0.02 7 1 0.00 0.00 0.00 -0.12 0.11 -0.05 0.00 -0.01 0.01 8 1 0.00 0.00 -0.01 -0.11 0.07 -0.05 -0.02 0.00 0.00 9 1 -0.01 0.00 0.00 0.19 -0.19 0.00 -0.01 0.02 0.01 10 8 0.00 0.00 0.00 -0.05 -0.18 -0.06 0.00 0.01 0.00 11 8 0.00 0.00 -0.01 0.05 0.16 0.12 0.03 -0.04 -0.04 12 8 0.00 -0.01 0.00 0.06 0.02 0.03 -0.01 -0.02 -0.01 13 1 0.00 0.04 0.01 0.10 0.13 -0.03 0.05 0.39 0.00 14 8 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 0.01 0.01 15 1 0.01 0.01 0.01 -0.01 -0.08 -0.09 0.04 0.01 0.02 16 6 0.00 0.00 -0.01 0.04 0.07 0.12 -0.01 -0.01 -0.01 17 8 0.00 -0.01 0.00 -0.04 0.23 0.06 0.00 -0.03 -0.01 18 8 0.00 0.00 0.00 0.06 -0.10 0.00 -0.01 0.01 0.00 19 6 0.00 0.00 0.01 -0.04 -0.06 -0.09 0.00 0.02 0.03 20 1 0.01 0.00 0.02 -0.12 -0.07 -0.35 0.06 0.01 0.03 21 1 0.00 0.01 0.00 0.06 -0.27 0.07 -0.07 0.02 0.01 22 1 0.00 0.01 0.01 -0.04 -0.11 -0.13 0.01 0.06 0.05 23 6 0.00 -0.01 0.00 0.07 0.02 -0.04 0.04 0.01 -0.02 24 6 0.02 -0.01 -0.02 -0.06 -0.08 -0.03 -0.04 -0.02 -0.04 25 6 0.01 -0.01 -0.01 0.01 -0.04 0.02 -0.01 0.00 -0.02 26 6 0.00 0.00 0.01 0.05 0.07 0.01 -0.01 0.01 0.03 27 6 0.00 0.00 0.00 0.08 0.10 -0.04 0.01 0.00 0.00 28 1 0.01 -0.01 0.01 0.14 0.00 -0.01 0.04 0.03 0.00 29 1 0.02 -0.01 -0.01 0.11 -0.09 0.04 0.03 -0.03 -0.01 30 1 0.01 0.00 0.01 0.07 0.10 0.05 -0.05 -0.01 0.04 31 1 0.01 0.01 0.00 0.05 0.08 -0.03 0.00 0.02 0.02 32 1 0.04 0.00 -0.01 -0.05 -0.10 -0.04 -0.06 -0.02 -0.04 33 8 0.00 -0.02 0.01 -0.02 -0.07 -0.03 -0.01 -0.03 -0.03 34 8 0.01 0.04 -0.04 -0.08 0.04 -0.04 -0.06 -0.01 -0.03 35 8 -0.01 0.00 -0.01 -0.09 -0.01 0.01 0.03 0.01 0.00 36 1 -0.05 0.07 -0.02 -0.08 0.01 -0.07 0.01 0.02 0.03 37 8 -0.01 0.00 0.01 0.03 -0.03 -0.06 -0.03 0.06 0.06 38 1 0.00 -0.01 0.00 0.08 -0.06 -0.15 0.59 -0.57 0.10 39 6 -0.01 0.00 0.00 0.06 0.01 0.00 0.05 0.01 0.01 40 8 0.00 0.01 0.01 0.01 -0.04 0.01 0.01 -0.04 0.01 41 8 0.00 0.00 -0.01 0.02 0.03 0.05 0.01 0.03 0.05 42 6 0.05 -0.03 0.01 -0.03 0.02 0.03 -0.02 0.01 0.00 43 6 -0.15 -0.02 0.06 0.00 -0.02 0.00 -0.01 -0.01 0.00 44 6 -0.12 -0.02 0.02 -0.01 -0.02 0.00 -0.02 -0.01 0.00 45 6 -0.06 -0.02 -0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 46 6 0.02 -0.03 -0.01 -0.04 0.01 0.00 -0.04 0.00 -0.01 47 1 0.04 -0.02 0.00 -0.06 0.01 0.01 -0.05 0.00 -0.02 48 1 -0.12 -0.02 0.10 -0.01 -0.02 0.02 -0.03 -0.01 0.01 49 1 -0.12 -0.01 -0.03 -0.01 0.01 0.00 -0.02 0.01 0.00 50 1 0.05 -0.10 0.00 0.01 -0.01 -0.03 -0.01 0.00 -0.03 51 1 -0.17 -0.03 0.07 -0.01 -0.02 0.00 -0.02 -0.02 0.00 52 8 0.05 -0.14 0.02 0.02 -0.03 0.00 0.01 -0.02 -0.03 53 8 -0.15 0.09 -0.06 0.01 0.00 0.00 0.00 -0.01 0.01 54 8 0.00 0.03 0.05 0.01 0.01 -0.01 0.01 0.00 0.00 55 1 -0.01 -0.07 0.20 0.01 0.01 0.01 0.01 -0.02 0.04 56 8 0.15 0.04 -0.01 0.02 0.01 0.01 0.01 0.02 0.00 57 1 0.03 0.07 -0.03 -0.11 0.00 -0.04 0.03 0.05 0.02 58 6 0.06 0.03 0.01 0.01 0.02 0.02 0.02 0.02 0.02 59 8 0.03 0.01 0.04 0.02 -0.01 0.00 0.02 -0.02 0.02 60 8 0.03 0.11 -0.02 0.02 0.03 -0.01 0.02 0.06 -0.02 61 6 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 62 1 0.00 -0.02 0.00 -0.01 -0.01 0.01 0.00 -0.03 0.02 63 1 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.02 64 1 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 65 6 -0.05 0.00 -0.03 0.00 0.00 0.00 -0.01 0.02 0.00 66 6 0.15 0.04 0.05 -0.01 0.00 0.00 -0.03 0.00 0.01 67 6 0.15 0.03 0.09 0.00 0.00 0.00 0.01 0.00 0.01 68 6 -0.05 0.04 0.08 0.00 0.00 0.00 0.06 0.01 -0.01 69 6 -0.14 -0.02 -0.10 0.01 0.00 0.00 0.01 0.02 0.00 70 1 -0.17 0.03 0.08 0.01 0.00 0.00 0.00 0.02 -0.01 71 1 0.18 0.12 -0.04 0.00 0.00 0.01 -0.01 0.02 0.06 72 1 -0.07 0.27 0.15 0.00 0.00 0.00 0.05 0.02 0.00 73 1 -0.08 0.03 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 74 1 0.05 0.05 0.13 0.00 0.00 0.00 -0.04 -0.01 0.02 75 8 0.19 0.12 -0.18 -0.01 0.00 0.00 -0.04 0.01 0.02 76 8 -0.07 -0.07 -0.04 0.00 0.00 0.00 -0.01 0.02 0.02 77 1 -0.26 -0.23 -0.11 0.01 0.01 0.00 -0.02 0.01 0.02 78 8 -0.06 -0.13 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 79 1 0.16 -0.06 0.06 -0.01 -0.01 -0.01 -0.02 -0.04 -0.01 80 8 -0.07 0.01 0.08 0.00 0.00 -0.01 0.02 0.00 -0.07 81 1 -0.06 -0.18 0.04 0.00 -0.01 -0.01 0.05 -0.03 -0.11 82 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 84 8 0.01 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 0.03 0.01 0.06 -0.06 -0.03 0.06 -0.05 -0.03 86 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 87 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 88 1 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 89 1 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 -0.03 0.01 67 68 69 A A A Frequencies -- 437.1750 445.4794 447.3547 Red. masses -- 3.8818 5.1585 5.6105 Frc consts -- 0.4371 0.6032 0.6615 IR Inten -- 27.2738 0.7591 1.8847 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 2 6 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 4 6 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 6 1 0.00 -0.01 0.01 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 7 1 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 8 1 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 9 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 11 8 -0.02 0.02 0.02 0.03 -0.01 -0.03 0.02 -0.02 -0.03 12 8 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 13 1 -0.03 -0.27 0.00 0.02 0.20 0.01 0.01 0.13 0.00 14 8 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.02 15 1 -0.02 0.00 -0.01 0.04 0.00 0.01 0.04 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 20 1 -0.04 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 0.01 21 1 0.05 0.00 -0.01 -0.04 -0.01 0.01 -0.03 0.01 0.00 22 1 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 0.03 0.02 23 6 -0.03 -0.01 0.02 0.00 -0.04 0.04 0.00 -0.04 0.04 24 6 0.04 0.02 0.03 0.05 -0.05 -0.01 0.06 -0.03 0.03 25 6 0.01 0.01 0.02 0.05 -0.05 -0.03 0.05 -0.04 -0.02 26 6 0.01 -0.01 -0.02 0.06 0.00 -0.01 0.06 -0.01 -0.01 27 6 -0.01 0.00 0.00 0.05 0.00 0.01 0.06 -0.01 0.01 28 1 -0.03 -0.02 0.00 0.08 -0.05 0.10 0.06 -0.06 0.08 29 1 -0.02 0.03 0.00 0.08 -0.10 0.00 0.07 -0.06 0.00 30 1 0.03 0.00 -0.03 0.10 0.01 -0.02 0.11 0.01 -0.03 31 1 0.00 -0.01 -0.01 0.09 0.00 -0.01 0.10 -0.02 -0.01 32 1 0.04 0.02 0.03 0.06 -0.01 0.00 0.04 0.00 0.03 33 8 0.01 0.03 0.02 0.04 -0.14 0.05 0.05 -0.11 0.06 34 8 0.05 0.00 0.03 0.03 0.17 0.02 0.04 0.13 0.07 35 8 -0.02 -0.01 0.00 -0.03 0.05 0.00 -0.04 0.05 -0.01 36 1 -0.03 0.03 -0.02 0.00 0.01 -0.04 -0.04 0.08 -0.04 37 8 0.01 -0.04 -0.04 0.00 0.03 -0.03 0.00 0.02 -0.04 38 1 -0.41 0.40 -0.07 0.36 -0.33 -0.04 0.26 -0.23 -0.06 39 6 -0.04 -0.01 -0.01 -0.10 0.03 -0.04 -0.11 0.02 -0.05 40 8 -0.01 0.03 -0.01 -0.01 0.15 0.06 -0.02 0.15 0.05 41 8 -0.01 -0.02 -0.04 -0.05 -0.07 -0.09 -0.06 -0.08 -0.11 42 6 0.01 -0.01 -0.05 -0.01 0.01 0.10 -0.04 0.01 -0.06 43 6 -0.05 0.01 0.00 0.04 0.01 0.00 -0.06 -0.01 -0.02 44 6 -0.03 0.02 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.06 45 6 -0.02 0.02 -0.01 0.02 -0.02 -0.01 -0.04 0.04 -0.01 46 6 0.00 0.00 -0.01 0.05 0.02 0.05 -0.04 0.05 0.02 47 1 -0.02 -0.03 -0.07 0.03 0.04 0.11 -0.14 -0.01 -0.11 48 1 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.01 0.00 -0.06 49 1 -0.05 0.03 0.00 0.02 -0.05 -0.02 -0.07 0.06 0.01 50 1 -0.04 0.02 0.02 0.04 -0.04 0.08 -0.12 0.08 0.08 51 1 -0.08 0.00 0.01 0.07 0.03 -0.02 -0.14 0.00 -0.02 52 8 -0.01 -0.02 -0.07 0.03 0.01 0.12 -0.02 -0.04 -0.13 53 8 -0.05 -0.04 0.04 0.03 0.07 -0.09 -0.04 -0.09 0.12 54 8 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 -0.05 55 1 0.00 -0.10 0.09 0.02 0.10 -0.06 0.02 -0.19 0.11 56 8 0.01 0.01 0.02 -0.03 -0.09 0.01 -0.07 -0.03 0.06 57 1 -0.01 0.00 0.00 -0.24 -0.16 -0.09 -0.24 -0.12 -0.04 58 6 0.05 0.01 0.02 -0.09 -0.02 -0.04 0.07 0.03 0.05 59 8 0.01 -0.03 0.05 -0.02 0.06 -0.08 0.03 -0.05 0.07 60 8 0.03 0.09 -0.01 -0.05 -0.15 0.02 0.06 0.14 -0.03 61 6 0.01 -0.05 0.03 -0.01 0.09 -0.06 0.00 -0.08 0.06 62 1 0.01 -0.06 0.03 -0.01 0.10 -0.06 0.00 -0.09 0.06 63 1 0.01 -0.04 0.02 -0.02 0.07 -0.05 0.01 -0.07 0.05 64 1 0.01 -0.05 0.03 -0.01 0.10 -0.06 0.00 -0.07 0.05 65 6 -0.05 0.07 0.00 0.01 0.04 -0.01 -0.02 -0.04 0.02 66 6 -0.07 0.00 0.04 -0.05 0.04 0.06 0.05 -0.06 -0.07 67 6 0.07 -0.01 0.05 0.02 -0.02 0.05 -0.02 0.03 -0.06 68 6 0.18 0.04 -0.05 0.03 0.01 -0.03 -0.02 -0.01 0.04 69 6 0.01 0.06 -0.01 0.01 0.02 -0.07 -0.01 -0.02 0.10 70 1 -0.04 0.07 -0.02 0.00 0.04 0.00 0.00 -0.05 0.00 71 1 0.01 0.07 0.17 0.01 -0.01 0.08 -0.01 0.02 -0.07 72 1 0.15 0.09 0.00 0.04 0.08 -0.02 -0.03 -0.09 0.03 73 1 -0.05 0.02 0.03 -0.02 0.01 -0.05 0.02 0.00 0.08 74 1 -0.11 -0.01 0.07 -0.10 0.03 0.09 0.12 -0.05 -0.11 75 8 -0.11 0.04 0.05 -0.02 0.05 -0.02 0.02 -0.06 0.04 76 8 -0.04 0.03 0.06 -0.03 0.07 0.07 0.04 -0.09 -0.09 77 1 -0.18 -0.04 0.04 -0.11 0.02 0.06 0.13 -0.04 -0.07 78 8 -0.01 -0.08 -0.01 0.00 -0.07 -0.01 0.00 0.09 0.00 79 1 -0.01 -0.09 -0.01 -0.03 -0.13 -0.02 0.06 0.17 0.04 80 8 0.08 0.01 -0.22 0.03 -0.03 -0.08 -0.03 0.04 0.07 81 1 0.15 -0.05 -0.35 0.04 0.02 -0.09 -0.03 -0.01 0.07 82 6 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 83 8 0.01 -0.03 0.04 -0.01 -0.03 0.03 0.01 0.03 -0.03 84 8 0.01 -0.02 0.01 -0.01 -0.02 0.01 0.01 0.03 -0.01 85 1 -0.05 0.04 0.02 -0.12 0.23 0.14 -0.14 0.24 0.12 86 6 0.00 -0.07 0.03 0.01 -0.05 0.02 -0.01 0.06 -0.03 87 1 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 88 1 0.00 -0.09 0.04 0.01 -0.05 0.02 -0.01 0.06 -0.02 89 1 0.00 -0.08 0.03 0.01 -0.07 0.03 -0.01 0.08 -0.04 70 71 72 A A A Frequencies -- 469.9659 482.2012 485.2467 Red. masses -- 5.9382 3.0481 3.4955 Frc consts -- 0.7727 0.4176 0.4849 IR Inten -- 1.1972 19.9414 37.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.08 0.03 0.01 -0.02 -0.03 -0.01 0.03 2 6 -0.12 0.02 0.05 -0.02 -0.02 -0.05 0.02 0.02 0.05 3 6 0.04 -0.06 0.16 0.02 -0.04 0.00 -0.02 0.04 0.01 4 6 0.05 -0.13 -0.13 0.03 -0.01 0.02 -0.03 0.01 -0.03 5 6 0.16 -0.06 -0.11 0.04 0.00 0.00 -0.04 0.00 0.00 6 1 0.25 0.04 0.23 0.02 -0.05 0.02 -0.02 0.06 -0.01 7 1 -0.06 -0.10 -0.19 0.01 0.00 0.02 -0.02 0.00 -0.03 8 1 0.15 -0.09 -0.13 0.04 -0.01 -0.04 -0.04 0.01 0.04 9 1 -0.28 -0.11 0.03 -0.06 -0.01 -0.05 0.06 0.01 0.05 10 8 0.02 0.14 -0.06 0.01 -0.05 0.01 -0.01 0.06 -0.02 11 8 -0.09 0.01 -0.11 -0.05 0.06 -0.04 0.05 -0.06 0.04 12 8 0.12 -0.03 0.23 -0.02 0.00 -0.01 0.02 0.00 0.01 13 1 0.18 0.15 0.11 -0.05 -0.08 0.04 0.05 0.06 -0.04 14 8 -0.18 -0.02 -0.21 0.00 0.02 0.02 -0.01 -0.02 -0.03 15 1 -0.28 0.06 -0.13 0.03 0.03 0.04 -0.04 -0.03 -0.05 16 6 -0.01 0.02 0.08 0.02 0.01 -0.01 -0.03 -0.02 0.01 17 8 0.00 0.11 0.03 -0.01 0.01 0.01 0.01 -0.01 -0.01 18 8 0.04 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.03 -0.16 -0.01 0.00 -0.01 0.01 0.00 0.01 21 1 0.03 -0.13 0.04 0.01 -0.01 0.00 -0.01 0.01 -0.01 22 1 -0.01 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.01 23 6 -0.05 -0.03 0.04 -0.04 -0.06 0.08 0.05 0.06 -0.08 24 6 0.02 -0.01 0.00 0.00 0.00 -0.04 0.01 0.01 0.04 25 6 -0.01 -0.03 -0.02 0.03 0.02 -0.05 -0.02 -0.02 0.05 26 6 -0.03 -0.01 -0.01 -0.02 0.04 0.06 0.03 -0.04 -0.05 27 6 -0.06 0.00 -0.02 -0.01 0.04 0.04 0.01 -0.04 -0.04 28 1 -0.06 -0.04 0.01 -0.05 -0.10 0.02 0.05 0.10 -0.01 29 1 -0.04 -0.04 -0.01 0.10 -0.01 -0.04 -0.09 0.02 0.04 30 1 -0.02 0.00 0.01 -0.03 0.04 0.09 0.05 -0.05 -0.09 31 1 0.02 0.03 -0.05 0.08 0.07 0.01 -0.08 -0.06 0.00 32 1 0.02 -0.01 0.00 -0.04 0.04 -0.04 0.07 -0.03 0.04 33 8 0.04 -0.02 -0.01 0.08 -0.05 -0.02 -0.08 0.06 0.03 34 8 0.03 0.01 0.02 -0.03 0.01 -0.03 0.04 0.01 0.00 35 8 0.01 0.01 0.01 0.07 0.05 -0.04 -0.07 -0.05 0.03 36 1 0.01 0.00 0.04 0.06 0.04 0.02 -0.07 -0.01 -0.03 37 8 0.01 0.05 0.04 -0.07 -0.04 0.03 0.06 0.04 -0.03 38 1 0.20 -0.16 0.11 -0.15 0.06 -0.07 0.08 -0.01 0.06 39 6 -0.02 -0.01 0.03 -0.05 -0.03 0.05 0.05 0.03 -0.06 40 8 0.02 0.01 0.00 0.02 0.02 0.00 -0.03 -0.02 0.00 41 8 0.01 0.02 0.00 0.02 0.02 -0.02 -0.02 -0.02 0.02 42 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.04 -0.01 0.02 43 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.01 44 6 0.00 0.01 -0.01 -0.05 -0.01 0.04 -0.01 0.01 -0.02 45 6 0.00 0.01 0.00 -0.03 -0.04 -0.01 -0.01 0.03 -0.01 46 6 0.02 0.01 0.01 -0.04 -0.02 -0.02 0.05 0.00 0.01 47 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.04 48 1 0.01 0.00 -0.02 -0.10 0.01 0.06 0.01 0.00 -0.01 49 1 -0.01 0.00 0.00 -0.02 -0.03 -0.01 -0.04 0.02 0.00 50 1 0.00 0.01 0.03 -0.04 -0.04 -0.02 0.06 -0.02 0.01 51 1 -0.02 0.01 -0.01 0.05 -0.04 0.01 -0.01 0.02 -0.02 52 8 0.01 0.00 0.00 -0.03 0.01 0.00 0.03 -0.02 0.04 53 8 -0.01 -0.01 0.01 0.01 0.02 -0.06 -0.03 0.00 -0.03 54 8 0.01 0.00 -0.01 -0.02 0.01 0.06 0.02 0.00 -0.01 55 1 0.01 -0.03 0.01 -0.02 0.04 0.06 0.00 -0.12 0.09 56 8 -0.02 -0.01 0.01 0.05 0.00 -0.02 0.00 0.01 0.01 57 1 -0.01 -0.02 0.00 0.12 0.05 0.03 -0.08 -0.02 -0.03 58 6 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 59 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 60 8 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.01 -0.04 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 62 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 65 6 -0.01 0.00 0.00 0.07 -0.04 -0.01 -0.01 -0.03 0.00 66 6 0.01 -0.01 -0.01 -0.04 -0.04 0.01 -0.01 -0.09 -0.01 67 6 0.01 0.00 0.00 0.01 0.04 0.05 0.06 0.06 0.06 68 6 0.01 0.00 0.00 0.02 0.06 0.06 0.05 0.11 0.09 69 6 -0.01 0.00 0.01 0.02 0.06 -0.04 -0.03 0.09 -0.01 70 1 -0.01 0.00 0.00 0.08 -0.08 0.00 0.01 -0.07 0.02 71 1 0.01 0.01 0.00 -0.03 0.10 0.12 0.00 0.18 0.16 72 1 0.00 0.00 0.01 0.00 0.12 0.10 0.01 0.22 0.17 73 1 -0.01 0.00 0.01 0.04 0.13 -0.12 -0.02 0.19 -0.12 74 1 0.01 -0.01 -0.01 -0.03 -0.08 -0.02 0.01 -0.13 -0.04 75 8 0.00 0.00 0.00 -0.03 -0.09 0.05 -0.05 -0.08 0.07 76 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.07 -0.06 77 1 -0.03 -0.03 -0.01 0.64 0.34 0.09 0.60 0.22 0.01 78 8 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.02 -0.02 -0.09 79 1 0.01 0.01 0.01 0.04 -0.06 -0.05 0.12 -0.03 -0.03 80 8 0.00 0.01 0.00 -0.02 -0.05 0.01 -0.03 -0.04 -0.01 81 1 0.00 0.01 -0.01 0.00 -0.13 -0.04 0.01 -0.10 -0.09 82 6 -0.01 0.00 0.00 0.06 0.01 0.00 0.03 0.01 0.01 83 8 0.00 0.00 0.00 -0.03 0.02 0.00 -0.02 0.03 0.00 84 8 0.00 0.00 0.00 -0.03 0.01 0.02 -0.01 0.01 0.02 85 1 -0.01 0.01 0.02 -0.03 0.01 0.05 0.03 0.00 -0.05 86 6 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 87 1 0.00 0.00 0.00 0.02 0.03 -0.02 0.01 0.03 -0.02 88 1 0.00 0.00 0.00 0.01 0.05 -0.04 0.00 0.04 -0.02 89 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.02 -0.01 73 74 75 A A A Frequencies -- 489.0010 502.8737 507.9855 Red. masses -- 5.2239 1.8862 3.4935 Frc consts -- 0.7360 0.2810 0.5312 IR Inten -- 7.1663 17.5953 20.9844 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.00 0.00 0.01 0.05 0.03 -0.06 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.01 -0.04 -0.03 -0.04 3 6 0.02 -0.04 -0.03 -0.01 0.01 0.00 0.03 -0.06 -0.04 4 6 0.03 -0.01 0.04 -0.01 0.00 -0.01 0.04 -0.02 0.04 5 6 0.05 0.00 0.02 0.00 0.00 0.00 0.06 0.00 0.02 6 1 0.02 -0.06 -0.01 0.00 0.01 0.00 0.04 -0.06 -0.02 7 1 0.03 0.00 0.05 -0.01 0.00 -0.01 0.03 -0.01 0.05 8 1 0.05 -0.01 -0.02 0.00 0.00 0.01 0.07 -0.01 -0.02 9 1 -0.04 0.00 -0.05 0.00 0.00 0.01 -0.04 -0.01 -0.04 10 8 0.02 -0.06 0.03 0.00 0.01 0.00 0.01 -0.07 0.03 11 8 -0.07 0.07 -0.01 0.01 -0.01 0.00 -0.10 0.09 0.01 12 8 -0.03 0.02 -0.04 0.00 0.00 0.01 -0.03 0.03 -0.05 13 1 -0.07 -0.07 0.03 0.01 0.00 -0.01 -0.06 -0.01 0.02 14 8 0.02 0.02 0.04 0.00 0.00 -0.01 0.02 0.02 0.04 15 1 0.06 0.03 0.06 -0.01 -0.01 -0.01 0.08 0.04 0.07 16 6 0.03 0.02 -0.03 -0.01 0.00 0.00 0.05 0.03 -0.03 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 18 8 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 23 6 -0.06 -0.03 0.04 0.00 0.01 -0.01 -0.08 -0.02 0.02 24 6 -0.02 -0.03 -0.07 0.01 0.00 -0.01 0.00 -0.03 0.04 25 6 0.01 0.00 -0.05 0.02 0.00 0.00 -0.06 -0.05 0.03 26 6 -0.04 0.03 0.04 0.01 -0.01 0.01 -0.01 0.01 -0.09 27 6 -0.06 0.05 0.02 0.00 0.00 0.00 -0.09 0.02 -0.05 28 1 -0.08 -0.05 -0.01 0.01 0.01 0.00 -0.12 -0.04 -0.04 29 1 0.06 -0.05 -0.02 0.02 0.01 0.00 -0.15 -0.06 0.05 30 1 -0.04 0.05 0.09 0.02 0.00 0.00 0.03 0.04 -0.07 31 1 -0.02 0.07 0.01 -0.01 0.00 0.01 -0.07 -0.01 -0.08 32 1 -0.03 -0.01 -0.06 0.01 0.01 0.00 0.04 -0.09 0.03 33 8 0.00 -0.03 -0.04 -0.01 0.01 0.00 0.00 0.03 -0.02 34 8 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 0.05 0.02 0.05 35 8 0.08 0.03 -0.01 0.01 0.00 -0.01 -0.10 -0.05 0.07 36 1 0.02 0.08 0.08 -0.02 0.05 0.01 -0.04 -0.10 -0.02 37 8 -0.04 -0.03 0.03 -0.01 -0.01 0.00 0.10 0.06 -0.05 38 1 -0.04 -0.02 -0.02 -0.06 0.05 -0.01 0.46 -0.32 0.07 39 6 0.01 -0.03 0.07 0.01 0.00 -0.01 -0.01 -0.03 0.06 40 8 0.03 -0.04 -0.01 0.00 0.00 0.00 0.03 -0.02 -0.01 41 8 0.04 0.06 0.04 0.00 0.00 0.00 0.03 0.05 0.01 42 6 0.04 0.02 0.10 0.00 0.01 0.03 0.04 -0.02 -0.05 43 6 -0.02 0.00 -0.03 -0.03 -0.02 0.00 0.01 0.04 0.01 44 6 0.02 -0.01 -0.12 -0.01 -0.02 -0.04 0.03 0.04 0.02 45 6 -0.02 0.12 0.01 -0.03 0.04 -0.01 0.05 -0.02 0.00 46 6 0.09 0.06 0.04 0.01 0.02 0.00 0.03 -0.02 0.02 47 1 0.05 0.01 0.11 0.00 0.00 0.03 0.03 0.01 -0.05 48 1 0.14 -0.05 -0.11 0.03 -0.04 -0.02 0.02 0.05 -0.02 49 1 -0.11 0.12 0.05 -0.06 0.06 0.01 0.06 -0.06 -0.02 50 1 0.17 0.01 -0.01 0.03 0.00 -0.01 -0.02 0.02 0.05 51 1 -0.08 0.10 -0.10 -0.07 0.02 -0.02 0.01 0.01 0.03 52 8 0.13 -0.08 0.09 0.01 -0.04 0.03 -0.01 0.04 -0.04 53 8 -0.04 -0.02 0.04 -0.01 0.01 0.03 -0.02 -0.01 0.01 54 8 0.11 -0.02 -0.14 0.04 0.01 -0.06 -0.04 -0.01 0.04 55 1 0.07 -0.38 0.17 0.00 -0.30 0.16 -0.02 0.19 -0.14 56 8 -0.15 0.06 0.08 -0.04 0.03 0.03 0.03 -0.03 -0.02 57 1 -0.16 -0.03 0.03 -0.03 0.00 0.02 -0.10 -0.05 -0.07 58 6 -0.06 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.03 59 8 -0.01 0.02 -0.05 0.01 0.00 0.00 -0.02 0.00 0.01 60 8 -0.02 -0.09 0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 61 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 0.00 0.06 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 63 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 64 1 0.00 0.05 -0.02 0.00 0.01 0.00 0.00 -0.03 0.01 65 6 -0.09 0.01 0.02 0.03 0.02 0.00 -0.05 0.02 0.02 66 6 0.04 -0.06 -0.03 0.00 0.05 0.03 0.03 0.00 0.00 67 6 0.06 0.03 0.01 -0.02 -0.03 -0.03 0.03 0.00 -0.01 68 6 0.04 0.05 0.05 -0.02 -0.06 -0.06 0.01 -0.01 -0.01 69 6 -0.05 0.04 0.05 0.02 -0.05 0.00 -0.04 -0.02 0.01 70 1 -0.08 0.01 0.00 0.01 0.05 0.00 -0.07 0.05 0.02 71 1 0.03 0.09 0.05 0.01 -0.08 -0.10 0.04 0.01 -0.05 72 1 0.02 0.10 0.09 0.00 -0.12 -0.09 0.01 0.01 -0.02 73 1 -0.07 0.07 0.02 0.02 -0.11 0.05 -0.05 -0.04 0.03 74 1 0.04 -0.07 -0.04 0.02 0.04 0.01 0.05 -0.02 -0.01 75 8 -0.05 0.01 0.03 0.07 0.03 -0.02 0.02 0.04 0.01 76 8 0.04 -0.08 -0.08 -0.11 0.00 0.06 -0.07 -0.06 0.00 77 1 -0.25 -0.26 -0.14 0.67 0.47 0.21 0.43 0.23 0.08 78 8 -0.02 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.01 79 1 0.12 0.06 0.05 -0.13 -0.01 -0.05 -0.04 0.02 -0.02 80 8 -0.02 0.02 -0.03 0.02 0.02 -0.01 0.01 0.02 -0.01 81 1 0.01 0.04 -0.08 0.01 0.00 0.01 0.02 0.04 -0.01 82 6 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.03 0.00 0.00 83 8 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 84 8 0.02 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 85 1 0.05 -0.09 -0.01 0.00 0.00 -0.01 0.02 -0.04 0.01 86 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 87 1 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.01 88 1 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 89 1 -0.02 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 76 77 78 A A A Frequencies -- 517.6785 522.4635 534.7981 Red. masses -- 1.8822 2.3816 3.7002 Frc consts -- 0.2972 0.3830 0.6235 IR Inten -- 106.4474 20.6855 30.9901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.02 0.01 -0.01 0.10 0.03 -0.03 2 6 0.02 0.01 0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.02 3 6 0.00 0.02 0.01 -0.01 -0.02 -0.01 -0.13 -0.03 0.00 4 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.14 -0.07 -0.04 5 6 -0.02 0.00 -0.01 0.02 0.00 0.02 0.03 0.01 0.15 6 1 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.13 -0.03 -0.01 7 1 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.20 -0.10 -0.14 8 1 -0.02 0.00 -0.01 0.02 0.01 0.03 0.04 0.17 0.29 9 1 0.02 0.00 0.01 -0.03 0.00 -0.01 -0.05 0.03 0.02 10 8 -0.01 0.01 -0.01 0.01 0.00 0.01 0.09 0.05 0.07 11 8 0.03 -0.02 -0.01 -0.03 0.01 0.00 -0.04 0.01 0.03 12 8 0.00 -0.01 0.01 0.00 0.01 -0.01 0.05 0.03 0.01 13 1 0.01 0.01 0.00 0.00 -0.02 -0.02 0.09 -0.02 -0.15 14 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.09 -0.10 15 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.08 -0.10 16 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 0.01 -0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.03 18 8 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.05 0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.06 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.06 -0.05 22 1 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 23 6 0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.03 -0.04 24 6 -0.02 0.00 -0.02 0.04 0.01 0.02 0.00 -0.06 -0.04 25 6 0.00 0.02 -0.03 0.02 -0.02 0.03 0.12 -0.04 0.00 26 6 -0.02 0.01 0.03 0.04 -0.01 -0.02 0.10 0.03 0.06 27 6 0.03 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.05 0.01 28 1 0.05 0.01 0.02 -0.05 -0.01 -0.03 -0.02 0.05 -0.01 29 1 0.04 0.01 -0.03 -0.01 0.00 0.02 0.23 -0.08 0.02 30 1 -0.05 -0.01 0.04 0.09 0.01 -0.03 0.19 0.08 0.07 31 1 0.03 0.01 0.02 -0.03 0.00 0.00 -0.08 0.10 0.07 32 1 -0.05 0.03 -0.02 0.05 -0.01 0.02 -0.03 -0.06 -0.05 33 8 0.00 -0.03 0.00 -0.01 0.04 0.00 -0.08 -0.02 -0.02 34 8 -0.03 -0.01 0.01 0.02 -0.02 -0.01 -0.01 0.06 0.03 35 8 0.05 0.03 -0.02 -0.04 -0.02 0.02 0.00 0.05 -0.03 36 1 0.06 0.00 0.02 -0.07 0.04 -0.01 -0.02 0.13 -0.11 37 8 -0.04 -0.02 0.03 0.03 0.02 -0.04 -0.04 -0.03 -0.03 38 1 -0.15 0.09 -0.01 0.09 -0.05 -0.02 -0.12 0.08 -0.17 39 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.05 0.00 0.01 40 8 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.05 0.00 41 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.03 0.05 42 6 0.00 0.00 -0.01 -0.03 0.01 0.01 -0.03 0.02 0.01 43 6 0.03 0.01 -0.01 -0.04 -0.08 0.01 0.01 0.02 0.00 44 6 0.04 0.00 0.01 -0.02 -0.07 -0.03 0.00 0.02 0.02 45 6 0.03 0.00 0.02 -0.04 0.07 0.00 0.01 -0.01 -0.02 46 6 0.00 0.01 0.01 -0.02 0.05 -0.03 -0.01 0.01 0.03 47 1 -0.01 0.01 -0.01 0.02 0.00 0.03 -0.08 0.01 -0.01 48 1 0.04 0.00 -0.03 0.05 -0.10 0.00 -0.03 0.03 0.01 49 1 0.06 -0.01 0.01 -0.06 0.13 0.03 0.03 -0.07 -0.05 50 1 0.01 0.04 0.00 -0.02 0.05 -0.03 -0.04 0.01 0.06 51 1 0.02 -0.01 0.01 -0.07 -0.06 0.00 0.01 0.00 0.01 52 8 0.01 0.01 -0.02 -0.05 -0.06 0.05 0.01 0.01 -0.03 53 8 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.02 0.00 54 8 0.01 -0.05 0.02 0.07 -0.06 -0.05 -0.02 0.01 0.03 55 1 0.11 0.74 -0.42 0.19 0.76 -0.36 -0.02 0.03 -0.01 56 8 -0.03 0.00 0.00 -0.07 0.05 0.06 0.05 -0.03 -0.02 57 1 -0.01 0.00 0.00 0.03 0.02 0.06 -0.46 -0.10 -0.20 58 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.01 0.01 0.02 59 8 0.00 0.00 0.00 0.03 -0.01 0.02 0.00 0.00 -0.01 60 8 0.00 -0.01 0.00 0.03 0.03 -0.01 0.01 0.00 -0.01 61 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 63 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.01 64 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 65 6 -0.09 0.03 0.03 0.07 -0.03 -0.02 -0.01 0.00 0.00 66 6 0.04 -0.02 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 67 6 0.05 0.01 -0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 68 6 0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 69 6 -0.06 0.00 0.02 0.01 0.02 -0.04 0.00 -0.01 0.01 70 1 -0.10 0.07 0.02 0.06 -0.06 0.01 0.00 0.00 0.00 71 1 0.05 0.04 -0.04 -0.02 -0.02 0.02 0.00 0.00 0.00 72 1 0.01 0.05 0.00 -0.02 0.02 -0.01 0.00 -0.01 0.00 73 1 -0.09 -0.02 0.05 0.06 0.03 -0.05 -0.01 -0.01 0.01 74 1 0.05 -0.04 -0.02 -0.05 0.02 0.04 0.00 0.00 -0.01 75 8 0.00 0.05 0.01 0.01 -0.04 -0.02 0.00 0.00 0.00 76 8 -0.05 -0.08 -0.03 0.03 0.05 0.02 0.00 0.00 0.00 77 1 0.29 0.11 0.03 -0.11 -0.02 0.00 0.00 0.00 0.00 78 8 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 79 1 -0.01 0.03 -0.01 -0.01 -0.06 -0.01 0.00 0.01 0.00 80 8 0.01 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 81 1 0.02 0.00 -0.03 -0.01 -0.13 0.01 0.00 0.05 0.00 82 6 -0.06 -0.01 0.01 0.06 0.00 0.00 -0.01 0.00 0.00 83 8 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 84 8 0.03 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 85 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.07 -0.08 -0.05 86 6 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 87 1 -0.03 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 88 1 -0.01 -0.03 0.02 0.01 0.03 -0.03 0.00 0.00 0.00 89 1 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 545.7500 552.3415 567.8420 Red. masses -- 3.3632 3.7810 5.0646 Frc consts -- 0.5902 0.6796 0.9622 IR Inten -- 47.9762 27.9092 11.4473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.04 0.00 0.00 -0.04 -0.02 0.03 2 6 -0.01 0.00 -0.01 0.03 -0.01 0.02 -0.01 0.01 -0.01 3 6 0.05 0.00 -0.01 -0.07 0.00 0.01 0.04 0.02 0.00 4 6 0.06 0.01 0.02 -0.10 -0.01 -0.04 0.06 0.01 0.02 5 6 0.01 -0.01 -0.05 -0.04 0.02 0.09 0.01 -0.01 -0.07 6 1 0.07 0.01 0.00 -0.12 -0.02 0.00 0.06 0.03 0.00 7 1 0.08 0.03 0.06 -0.12 -0.04 -0.09 0.08 0.03 0.06 8 1 0.01 -0.07 -0.12 -0.04 0.12 0.21 0.01 -0.08 -0.15 9 1 0.00 -0.01 -0.01 0.03 0.00 0.03 -0.01 0.01 -0.01 10 8 -0.03 -0.01 -0.02 0.05 0.01 0.03 -0.03 0.02 -0.03 11 8 -0.02 -0.01 0.01 0.06 0.03 0.00 0.01 -0.10 -0.03 12 8 -0.02 0.00 -0.01 0.03 0.00 0.02 -0.01 -0.01 -0.01 13 1 -0.04 -0.01 0.05 0.07 0.06 -0.08 -0.04 -0.05 0.05 14 8 -0.01 0.04 0.04 0.02 -0.06 -0.07 -0.01 0.04 0.04 15 1 0.01 0.04 0.05 -0.02 -0.08 -0.10 0.00 0.05 0.05 16 6 -0.01 0.00 0.02 0.01 -0.01 -0.03 -0.03 -0.01 0.03 17 8 0.01 0.02 0.01 -0.01 -0.04 -0.02 0.01 0.02 0.00 18 8 0.01 -0.02 -0.01 -0.02 0.04 0.02 0.01 -0.01 -0.02 19 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 0.00 -0.02 0.01 0.01 0.03 0.00 0.00 -0.01 21 1 0.02 -0.02 0.02 -0.03 0.04 -0.04 0.00 -0.02 0.01 22 1 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 23 6 0.00 0.04 -0.04 0.02 -0.05 0.06 -0.10 -0.05 -0.01 24 6 0.01 -0.03 -0.03 -0.02 0.04 0.03 0.06 0.03 -0.01 25 6 0.02 -0.03 -0.04 -0.09 0.05 0.03 0.15 -0.03 0.08 26 6 -0.01 -0.04 0.01 -0.06 0.08 -0.03 0.19 -0.05 0.02 27 6 -0.04 -0.02 0.00 0.06 0.05 -0.01 0.00 -0.04 0.02 28 1 0.00 0.10 0.03 0.05 -0.14 -0.03 -0.15 -0.15 -0.17 29 1 0.02 -0.05 -0.03 -0.10 0.07 0.02 0.17 -0.01 0.06 30 1 0.01 -0.04 0.02 -0.12 0.06 0.00 0.33 -0.01 -0.06 31 1 -0.07 0.01 0.03 0.12 -0.01 -0.08 -0.07 0.03 0.10 32 1 0.01 -0.02 -0.03 0.03 0.02 0.03 0.07 -0.01 -0.02 33 8 -0.06 -0.02 0.00 0.10 0.00 0.01 -0.07 0.10 -0.02 34 8 0.03 0.07 0.02 -0.04 -0.02 -0.08 -0.03 0.03 -0.09 35 8 0.04 0.03 -0.02 -0.03 -0.06 0.03 -0.07 -0.01 0.01 36 1 -0.08 0.22 0.04 -0.05 -0.05 0.06 -0.09 0.09 -0.11 37 8 -0.03 0.00 0.04 0.05 0.00 -0.02 0.01 0.01 -0.07 38 1 -0.08 0.04 0.04 0.10 -0.05 0.00 0.01 0.03 -0.14 39 6 0.06 0.03 -0.04 -0.08 -0.03 0.05 -0.07 -0.08 0.10 40 8 -0.01 -0.03 0.01 0.01 0.05 -0.01 0.06 0.00 -0.01 41 8 0.00 0.00 0.03 0.00 -0.01 -0.05 0.01 0.09 0.00 42 6 0.09 -0.01 -0.03 0.10 -0.02 -0.01 -0.09 0.05 0.11 43 6 -0.03 0.09 0.00 0.02 0.06 -0.02 0.07 0.00 -0.05 44 6 -0.11 0.07 -0.04 -0.11 0.03 -0.03 -0.10 -0.01 0.02 45 6 -0.11 0.01 -0.04 -0.12 -0.01 0.01 -0.12 -0.04 -0.02 46 6 0.04 -0.03 0.04 0.01 -0.06 -0.03 -0.08 -0.01 -0.04 47 1 0.08 0.05 -0.05 0.12 0.02 0.00 -0.14 -0.07 0.10 48 1 -0.19 0.10 -0.09 -0.20 0.06 -0.06 -0.24 0.04 0.04 49 1 -0.21 -0.05 -0.02 -0.20 0.04 0.06 -0.12 0.02 0.01 50 1 0.03 -0.10 0.08 0.09 -0.15 -0.06 -0.03 -0.11 -0.04 51 1 -0.02 0.09 0.00 0.05 0.08 -0.04 0.13 0.00 -0.05 52 8 0.09 -0.01 -0.03 0.10 0.00 0.01 0.08 0.00 -0.01 53 8 -0.06 -0.11 0.05 -0.01 -0.07 0.03 0.08 -0.03 -0.03 54 8 0.01 -0.03 0.06 0.03 -0.02 0.04 0.01 0.01 0.07 55 1 0.08 0.45 -0.05 0.07 0.24 0.05 0.02 0.12 0.11 56 8 0.06 0.04 0.02 0.01 0.07 0.03 0.04 0.00 0.01 57 1 -0.44 -0.03 -0.17 0.43 0.17 0.20 0.23 0.08 0.10 58 6 0.03 -0.04 -0.06 0.01 -0.04 -0.06 -0.09 0.05 0.08 59 8 -0.04 0.01 0.00 -0.04 0.01 -0.01 0.03 -0.01 -0.04 60 8 -0.03 -0.04 0.04 -0.04 -0.04 0.03 0.03 -0.03 -0.04 61 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 62 1 0.02 0.03 -0.02 0.02 0.04 -0.02 -0.02 0.03 0.01 63 1 0.02 0.01 -0.01 0.01 0.02 -0.01 -0.02 -0.01 0.02 64 1 0.00 -0.04 0.01 0.01 -0.02 0.00 0.00 0.07 -0.01 65 6 0.06 -0.05 -0.01 0.00 -0.01 0.01 -0.05 0.03 0.04 66 6 -0.03 0.02 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.03 67 6 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.02 68 6 0.02 -0.04 0.01 0.02 -0.03 0.02 0.03 -0.03 0.02 69 6 0.03 -0.05 0.00 0.02 -0.04 0.04 0.02 -0.02 0.08 70 1 0.05 -0.07 0.01 0.01 0.00 0.00 -0.01 0.07 -0.03 71 1 -0.04 -0.01 0.02 -0.01 0.01 0.00 0.01 0.02 -0.02 72 1 0.02 -0.10 0.00 0.02 -0.08 0.02 0.02 -0.08 0.03 73 1 0.06 -0.04 -0.01 0.00 -0.04 0.04 -0.06 -0.04 0.09 74 1 -0.03 0.05 0.01 0.01 0.01 -0.02 0.04 -0.03 -0.05 75 8 0.03 -0.05 -0.01 0.00 0.00 0.00 -0.03 0.05 0.01 76 8 0.01 0.06 0.03 0.00 0.00 0.00 -0.01 -0.05 -0.02 77 1 -0.04 0.05 0.04 0.00 0.02 0.02 0.01 -0.03 -0.01 78 8 0.00 0.03 0.01 0.00 0.02 0.01 0.00 0.02 0.01 79 1 0.01 0.03 0.01 0.02 0.06 0.02 0.02 0.08 0.02 80 8 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.00 81 1 0.01 0.23 0.00 0.02 0.18 -0.02 0.01 0.13 -0.02 82 6 0.05 -0.01 0.00 -0.01 0.00 0.00 -0.08 0.00 0.01 83 8 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.03 -0.01 -0.01 84 8 -0.01 0.01 0.01 0.01 0.01 -0.01 0.02 0.01 -0.02 85 1 0.07 -0.02 -0.06 -0.09 0.02 0.08 -0.08 -0.02 0.14 86 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 87 1 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.02 88 1 0.00 0.04 -0.03 0.00 0.01 0.00 -0.01 -0.03 0.03 89 1 0.01 0.02 -0.01 0.00 0.02 -0.01 -0.01 0.01 -0.01 82 83 84 A A A Frequencies -- 570.8814 587.8801 602.9624 Red. masses -- 2.2823 5.0029 3.2886 Frc consts -- 0.4383 1.0187 0.7044 IR Inten -- 149.1475 47.0905 41.8358 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 -0.03 -0.03 0.07 0.00 -0.01 0.02 2 6 -0.04 0.00 -0.01 0.07 -0.01 0.03 0.03 -0.01 0.01 3 6 0.00 -0.03 -0.01 0.01 0.04 0.00 0.00 0.01 0.00 4 6 0.00 -0.03 0.01 0.00 0.06 -0.02 0.00 0.03 -0.01 5 6 0.04 -0.01 0.02 -0.04 0.02 -0.02 -0.02 0.01 0.01 6 1 0.02 -0.02 0.00 -0.04 0.02 -0.01 -0.02 0.00 0.00 7 1 -0.02 -0.03 0.00 0.03 0.06 0.00 0.01 0.02 -0.01 8 1 0.04 0.00 0.01 -0.05 0.01 0.01 -0.02 0.02 0.04 9 1 -0.04 0.01 -0.01 0.08 -0.02 0.03 0.03 -0.01 0.01 10 8 0.00 -0.01 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 11 8 -0.07 0.06 0.03 0.09 -0.07 -0.02 0.03 0.01 0.00 12 8 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 13 1 -0.01 -0.04 -0.01 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 -0.01 -0.01 15 1 0.02 0.02 0.02 -0.03 -0.04 -0.04 -0.01 -0.03 -0.03 16 6 0.03 0.02 -0.02 -0.05 -0.03 0.02 -0.01 -0.01 0.00 17 8 0.00 0.01 0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.01 18 8 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.01 0.00 19 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 20 1 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.01 21 1 0.01 -0.01 0.01 -0.02 0.03 -0.03 -0.01 0.01 -0.01 22 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 23 6 0.05 0.06 -0.03 -0.11 -0.05 -0.04 -0.02 -0.01 -0.02 24 6 0.06 0.01 -0.02 -0.01 -0.04 -0.08 0.01 0.00 -0.03 25 6 0.01 -0.04 -0.04 0.04 -0.04 -0.03 -0.01 -0.02 -0.03 26 6 0.01 -0.06 0.00 0.04 0.02 0.03 -0.02 -0.01 0.00 27 6 -0.02 -0.02 -0.01 -0.03 0.05 -0.01 -0.01 0.02 -0.02 28 1 0.05 0.18 0.11 -0.08 -0.19 -0.18 0.00 -0.05 -0.05 29 1 0.01 -0.04 -0.04 0.13 -0.10 0.00 0.00 -0.04 -0.02 30 1 0.04 -0.05 0.00 0.09 0.06 0.06 -0.01 0.00 0.02 31 1 -0.03 0.01 0.01 -0.11 0.08 0.05 -0.03 0.03 -0.01 32 1 0.08 0.03 -0.01 -0.02 -0.06 -0.09 -0.01 0.00 -0.03 33 8 -0.03 -0.02 0.03 -0.11 0.00 -0.05 -0.03 -0.01 -0.01 34 8 0.04 0.10 -0.03 0.01 0.17 0.03 0.03 -0.01 0.04 35 8 -0.01 0.02 -0.02 -0.01 0.03 -0.01 -0.01 0.01 -0.01 36 1 0.04 -0.12 0.05 0.13 -0.21 -0.01 0.13 -0.27 0.03 37 8 -0.02 0.01 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.02 38 1 -0.02 0.01 0.03 -0.05 0.04 -0.05 -0.01 0.00 0.03 39 6 0.09 0.07 -0.09 -0.06 -0.10 0.13 -0.01 -0.03 0.03 40 8 -0.04 -0.02 0.01 0.09 -0.03 -0.01 0.02 -0.01 0.00 41 8 -0.02 -0.05 0.03 0.03 0.11 0.02 0.00 0.03 0.01 42 6 0.00 -0.02 0.00 0.10 -0.06 -0.12 -0.07 0.03 0.07 43 6 0.02 -0.01 -0.02 -0.03 0.00 0.01 -0.04 0.09 0.03 44 6 -0.04 -0.03 0.00 0.03 -0.04 -0.01 0.05 0.10 -0.03 45 6 -0.04 -0.06 0.05 0.05 -0.07 0.12 0.07 0.02 -0.06 46 6 -0.02 -0.02 0.01 0.04 -0.05 0.09 0.04 0.05 0.03 47 1 0.00 -0.01 0.00 0.13 0.15 -0.14 -0.16 -0.14 0.05 48 1 -0.11 -0.01 0.01 0.04 -0.04 -0.03 0.07 0.10 -0.08 49 1 -0.07 0.01 0.09 0.01 -0.09 0.13 0.04 0.05 -0.04 50 1 -0.02 -0.04 0.02 -0.02 0.04 0.10 0.04 0.04 0.04 51 1 0.03 -0.01 -0.03 -0.06 0.01 0.00 -0.08 0.07 0.06 52 8 -0.01 0.02 0.00 -0.08 0.04 0.00 0.09 -0.04 -0.06 53 8 0.03 0.01 -0.01 -0.03 0.03 0.02 -0.12 -0.04 0.08 54 8 0.02 0.00 0.01 0.02 -0.01 -0.06 -0.04 0.00 0.03 55 1 0.02 -0.01 0.07 0.01 -0.12 0.00 -0.02 0.12 -0.13 56 8 -0.05 -0.01 0.02 -0.08 0.01 0.03 -0.02 -0.12 -0.04 57 1 0.78 0.16 0.35 0.41 0.16 0.26 0.69 -0.08 0.18 58 6 0.01 -0.01 -0.01 0.14 -0.09 -0.14 -0.11 0.06 0.10 59 8 0.00 0.01 0.00 -0.05 0.03 0.05 0.03 -0.02 -0.04 60 8 -0.01 0.01 0.00 -0.05 0.03 0.05 0.03 -0.02 -0.04 61 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 62 1 0.00 0.00 0.00 0.03 -0.02 -0.02 -0.02 0.02 0.01 63 1 0.00 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.02 0.02 64 1 0.00 0.01 -0.01 0.00 -0.08 0.01 0.00 0.06 -0.01 65 6 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.01 -0.06 -0.03 66 6 0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 0.02 0.02 67 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.02 68 6 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.01 0.00 -0.01 69 6 0.01 0.00 0.02 -0.01 0.02 -0.03 -0.04 -0.04 -0.04 70 1 0.00 0.03 -0.01 0.00 -0.02 0.01 -0.04 -0.09 0.05 71 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.02 72 1 0.00 -0.02 0.01 -0.01 0.04 -0.02 0.01 0.03 -0.01 73 1 -0.01 -0.01 0.03 0.02 0.03 -0.03 0.04 -0.02 -0.05 74 1 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.03 0.04 0.03 75 8 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.04 -0.06 -0.01 76 8 0.00 -0.02 -0.01 0.00 0.01 0.01 0.01 0.05 0.03 77 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.05 0.02 78 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 79 1 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.02 80 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 81 1 0.00 -0.01 0.00 -0.01 -0.02 0.03 0.02 -0.17 -0.07 82 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 83 8 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 84 8 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 85 1 0.07 0.01 -0.10 -0.09 -0.07 0.17 -0.02 -0.01 0.04 86 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 87 1 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.02 -0.01 88 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.04 -0.03 89 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.02 -0.01 85 86 87 A A A Frequencies -- 617.1152 630.6476 634.2421 Red. masses -- 6.4937 5.8268 2.4982 Frc consts -- 1.4570 1.3654 0.5921 IR Inten -- 1.9090 23.7293 41.6498 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.13 0.30 -0.08 0.09 -0.02 0.00 0.02 0.06 2 6 0.00 -0.03 -0.05 0.00 -0.04 0.03 0.05 -0.04 0.01 3 6 -0.06 -0.03 -0.01 0.06 -0.01 -0.01 0.03 0.01 0.01 4 6 -0.04 0.01 0.05 0.08 0.05 -0.04 0.03 0.09 -0.05 5 6 0.11 0.01 -0.16 -0.01 0.03 0.04 -0.02 0.06 0.04 6 1 -0.13 -0.05 -0.04 0.07 -0.02 0.02 -0.02 -0.03 0.02 7 1 -0.13 0.11 0.10 0.10 0.05 -0.02 0.04 0.10 -0.03 8 1 0.14 0.13 -0.37 -0.03 -0.10 0.12 -0.03 0.04 0.15 9 1 0.03 -0.05 -0.05 -0.01 -0.04 0.03 0.04 -0.07 0.01 10 8 0.10 0.06 -0.06 -0.05 0.01 -0.01 0.01 -0.03 0.00 11 8 -0.04 -0.01 0.01 0.05 -0.17 -0.04 0.02 0.05 0.00 12 8 -0.01 0.01 -0.04 0.01 0.01 0.00 0.01 -0.01 0.02 13 1 -0.01 -0.01 -0.06 -0.01 0.00 0.04 0.01 0.05 0.03 14 8 0.02 0.07 0.10 -0.01 -0.02 -0.02 -0.01 -0.03 -0.02 15 1 0.05 0.10 0.14 -0.05 -0.07 -0.09 -0.04 -0.11 -0.13 16 6 -0.12 -0.19 0.10 -0.09 0.09 -0.02 -0.04 -0.01 0.00 17 8 -0.02 -0.12 -0.13 0.06 0.02 0.05 0.01 -0.05 -0.02 18 8 0.07 0.16 0.10 -0.09 -0.06 -0.15 -0.02 0.02 -0.03 19 6 -0.10 0.04 -0.16 0.09 -0.04 0.14 0.01 0.00 0.01 20 1 -0.02 0.03 -0.06 0.07 -0.03 0.13 0.03 0.00 0.06 21 1 -0.13 0.08 -0.19 0.07 0.00 0.11 -0.02 0.04 -0.03 22 1 -0.09 0.08 -0.13 0.09 -0.04 0.14 0.01 0.02 0.02 23 6 -0.02 0.08 0.07 -0.07 0.13 0.14 -0.02 0.00 -0.01 24 6 0.01 -0.05 0.02 0.00 -0.10 0.01 0.06 -0.01 -0.02 25 6 -0.01 -0.02 -0.01 0.01 -0.03 -0.01 -0.05 -0.05 -0.05 26 6 -0.04 0.11 -0.01 -0.04 0.22 0.00 -0.08 -0.04 -0.03 27 6 -0.07 0.07 0.04 -0.12 0.11 0.10 -0.05 0.03 -0.06 28 1 -0.04 0.17 0.16 -0.10 0.22 0.22 0.01 -0.04 -0.03 29 1 0.03 -0.04 0.00 0.13 -0.08 0.01 -0.12 -0.05 -0.04 30 1 -0.01 0.15 0.05 0.03 0.29 0.09 -0.09 -0.03 0.02 31 1 -0.07 0.01 0.01 -0.16 0.00 0.06 -0.05 0.02 -0.07 32 1 0.04 -0.04 0.03 0.04 -0.09 0.03 0.08 0.00 -0.01 33 8 0.05 -0.04 0.01 0.06 -0.06 -0.01 -0.01 -0.01 0.00 34 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.09 0.01 0.03 35 8 -0.02 0.00 0.00 -0.04 0.00 -0.01 0.03 0.01 0.00 36 1 -0.02 -0.01 -0.01 0.01 -0.07 -0.05 -0.05 0.10 0.10 37 8 0.03 -0.01 -0.06 0.07 -0.03 -0.12 -0.01 0.01 0.05 38 1 0.10 -0.07 -0.09 0.02 0.04 -0.19 -0.01 -0.02 0.13 39 6 0.05 0.07 0.00 0.03 0.10 0.07 -0.01 -0.02 0.02 40 8 -0.07 -0.03 -0.04 -0.10 -0.04 -0.08 0.01 0.00 0.00 41 8 0.05 -0.08 0.02 0.10 -0.12 0.03 0.01 0.01 0.00 42 6 -0.01 0.00 0.01 0.00 0.00 0.01 -0.04 -0.06 0.02 43 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.04 44 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.01 45 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 46 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.01 -0.01 47 1 0.00 -0.03 0.02 0.00 -0.02 0.01 -0.02 -0.19 0.06 48 1 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.05 49 1 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.03 -0.01 0.00 50 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 51 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.03 52 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 -0.01 53 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 -0.03 54 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 55 1 0.00 0.01 0.02 0.00 0.01 0.01 0.01 0.04 0.04 56 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 57 1 0.08 0.00 0.03 0.14 0.01 0.05 -0.09 0.00 -0.03 58 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.05 0.01 0.09 59 8 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.04 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 64 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.07 -0.04 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 69 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.02 0.02 70 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.04 -0.02 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 72 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 73 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 0.01 74 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 0.04 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 81 1 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.77 0.15 82 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 0.12 -0.10 -0.19 0.16 -0.22 -0.27 -0.03 -0.02 0.04 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 88 89 90 A A A Frequencies -- 635.9909 648.5941 656.8939 Red. masses -- 1.9135 7.0245 6.1683 Frc consts -- 0.4560 1.7411 1.5682 IR Inten -- 55.1636 12.2146 27.7498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 0.01 0.10 0.25 0.00 0.01 0.02 2 6 -0.03 0.03 0.00 -0.04 -0.13 -0.09 -0.01 -0.01 -0.01 3 6 -0.02 0.00 0.00 0.01 -0.18 -0.01 -0.01 -0.03 0.00 4 6 -0.02 -0.06 0.03 0.04 0.06 -0.02 -0.01 -0.02 0.01 5 6 0.01 -0.04 -0.03 0.16 0.11 0.01 0.02 0.00 -0.01 6 1 0.02 0.02 -0.01 -0.06 -0.27 0.07 -0.01 -0.03 0.00 7 1 -0.02 -0.07 0.02 -0.13 0.19 -0.01 -0.03 -0.01 0.00 8 1 0.02 -0.03 -0.10 0.16 0.07 -0.02 0.03 0.00 -0.05 9 1 -0.02 0.05 0.00 -0.06 -0.13 -0.08 -0.01 0.00 -0.01 10 8 0.00 0.02 0.00 0.02 -0.01 -0.02 0.00 0.01 0.00 11 8 -0.01 -0.04 0.00 -0.10 0.08 0.03 -0.01 0.00 0.01 12 8 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 0.01 -0.01 13 1 -0.01 -0.03 -0.02 -0.01 -0.04 0.01 0.00 -0.01 -0.01 14 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 0.02 0.07 0.09 0.00 -0.07 -0.07 0.01 0.02 0.03 16 6 0.03 0.01 0.00 -0.25 0.05 0.01 -0.02 0.01 0.00 17 8 -0.01 0.04 0.02 0.09 -0.08 -0.03 0.01 0.01 0.00 18 8 0.02 -0.01 0.02 -0.14 0.04 -0.21 -0.01 0.00 -0.02 19 6 -0.01 0.00 -0.01 0.10 -0.04 0.15 0.01 -0.01 0.02 20 1 -0.02 0.00 -0.04 0.13 -0.04 0.24 0.01 -0.01 0.02 21 1 0.01 -0.03 0.02 0.01 0.07 0.04 0.01 0.00 0.02 22 1 -0.01 -0.01 -0.02 0.10 0.00 0.17 0.01 -0.01 0.02 23 6 0.01 0.00 0.01 0.07 -0.07 -0.04 0.01 -0.01 -0.01 24 6 -0.03 0.01 0.00 -0.05 0.07 0.02 -0.02 0.01 0.00 25 6 0.02 0.03 0.04 0.04 0.07 0.06 0.01 0.02 0.01 26 6 0.04 0.03 0.01 0.10 -0.07 0.02 0.02 0.01 0.01 27 6 0.03 -0.01 0.04 0.09 -0.08 -0.01 0.02 -0.01 0.01 28 1 0.00 0.03 0.03 0.05 -0.04 -0.02 0.01 -0.01 -0.01 29 1 0.06 0.04 0.03 0.04 0.10 0.04 0.03 0.02 0.01 30 1 0.04 0.03 -0.01 0.07 -0.11 -0.07 0.01 0.00 -0.01 31 1 0.03 -0.02 0.04 0.14 -0.01 0.01 0.02 0.00 0.01 32 1 -0.03 0.01 0.00 -0.08 0.07 0.01 -0.04 0.00 0.00 33 8 0.01 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 34 8 -0.05 0.00 -0.04 -0.10 -0.02 -0.05 -0.02 -0.01 0.00 35 8 -0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 36 1 0.06 -0.11 -0.08 0.05 -0.07 -0.09 0.03 -0.07 -0.02 37 8 0.01 -0.01 -0.04 -0.02 0.02 0.01 0.00 0.00 -0.01 38 1 0.00 0.01 -0.08 0.07 -0.05 -0.05 0.00 0.00 -0.03 39 6 0.01 0.01 -0.01 0.02 -0.01 -0.09 0.00 0.00 -0.01 40 8 -0.01 0.00 0.00 0.02 0.02 0.05 0.01 0.00 0.01 41 8 0.00 -0.01 0.00 -0.06 0.03 -0.01 -0.01 0.01 0.00 42 6 -0.02 -0.07 0.01 0.01 0.00 0.00 0.02 0.03 0.00 43 6 -0.03 0.02 -0.01 0.00 0.04 0.02 0.00 0.03 0.01 44 6 0.04 0.01 -0.01 0.05 0.00 0.00 0.00 0.04 -0.01 45 6 0.06 -0.03 0.07 0.04 -0.02 0.05 0.00 0.02 -0.03 46 6 0.01 -0.04 0.02 -0.02 -0.02 0.01 0.00 0.02 0.01 47 1 -0.04 -0.11 0.01 -0.01 0.07 -0.03 -0.01 0.04 -0.02 48 1 0.06 0.00 -0.02 0.04 0.00 -0.03 0.00 0.04 -0.03 49 1 0.06 -0.06 0.06 0.06 -0.04 0.04 -0.02 0.03 -0.03 50 1 0.05 0.02 -0.04 0.05 0.01 -0.06 0.02 -0.01 0.01 51 1 -0.08 0.03 -0.01 -0.03 0.05 0.02 0.00 0.05 0.00 52 8 0.00 -0.01 -0.03 0.03 0.00 -0.01 0.06 -0.01 -0.02 53 8 -0.05 0.01 0.02 -0.04 0.01 0.03 -0.05 -0.14 0.09 54 8 0.01 0.00 -0.02 0.00 0.00 -0.03 -0.02 0.00 0.02 55 1 0.01 0.00 -0.05 0.00 -0.03 -0.06 -0.01 0.06 -0.02 56 8 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 -0.03 -0.01 57 1 0.00 0.08 0.04 -0.05 0.05 0.01 0.14 -0.03 0.02 58 6 -0.01 -0.02 0.03 0.03 -0.03 -0.04 0.00 0.01 -0.01 59 8 0.03 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.01 60 8 0.00 0.02 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.01 61 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 63 1 -0.01 0.04 -0.03 0.01 0.01 -0.01 0.00 -0.02 0.01 64 1 0.00 0.05 -0.04 0.00 -0.02 0.00 0.00 -0.02 0.01 65 6 0.00 -0.02 -0.02 -0.03 -0.05 -0.01 0.17 0.25 -0.03 66 6 -0.01 0.00 0.02 0.00 0.01 0.02 0.00 -0.05 -0.03 67 6 0.01 0.01 0.01 0.01 0.02 0.02 -0.07 -0.11 -0.08 68 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.13 0.10 -0.07 69 6 -0.03 0.00 -0.02 -0.03 -0.04 -0.03 0.04 0.29 0.02 70 1 -0.04 -0.03 0.03 -0.06 -0.06 0.03 0.22 0.24 -0.08 71 1 0.00 0.03 0.04 0.00 0.04 0.02 -0.01 -0.30 -0.14 72 1 0.01 0.04 0.00 0.01 0.05 0.00 -0.13 -0.04 -0.12 73 1 0.01 0.02 -0.04 0.01 -0.03 -0.03 -0.03 0.32 -0.02 74 1 -0.01 0.01 0.03 -0.01 0.02 0.03 0.04 -0.08 -0.06 75 8 0.02 -0.02 -0.01 0.02 -0.03 -0.01 -0.04 0.16 0.01 76 8 0.00 0.02 0.01 0.00 0.03 0.01 -0.01 -0.10 -0.05 77 1 0.03 0.03 0.01 0.01 0.02 0.01 0.04 -0.08 -0.04 78 8 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.03 -0.12 0.03 79 1 0.09 0.04 0.04 0.01 0.00 0.00 0.00 -0.08 0.02 80 8 0.01 -0.05 -0.02 0.01 0.00 -0.02 -0.04 -0.06 0.08 81 1 0.00 0.86 0.15 0.01 0.07 -0.01 -0.11 0.05 0.25 82 6 0.03 0.00 0.00 0.00 0.00 0.01 0.21 0.02 -0.09 83 8 -0.01 0.01 0.00 0.00 0.01 0.00 -0.05 -0.02 0.05 84 8 -0.01 0.00 0.01 0.00 0.00 0.01 -0.06 -0.04 -0.02 85 1 0.02 0.01 -0.03 -0.02 0.15 0.05 0.01 0.02 0.00 86 6 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 -0.09 0.06 87 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.03 -0.05 -0.02 88 1 0.00 0.01 -0.01 0.00 0.02 -0.01 0.03 -0.09 0.02 89 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.03 -0.17 0.10 91 92 93 A A A Frequencies -- 667.6405 679.9498 715.3164 Red. masses -- 2.4710 4.5536 4.4192 Frc consts -- 0.6490 1.2404 1.3323 IR Inten -- 45.6000 30.7183 18.7536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.02 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 -0.04 -0.05 0.00 -0.01 3 6 0.00 0.00 0.00 0.10 0.10 0.04 0.03 0.02 0.01 4 6 0.00 -0.01 0.00 0.13 0.21 -0.10 0.06 0.06 -0.03 5 6 0.00 0.00 0.00 -0.06 0.09 0.09 0.01 0.02 0.02 6 1 0.00 0.00 0.00 0.09 0.10 0.05 0.05 0.04 0.01 7 1 -0.01 -0.01 0.00 0.21 0.20 -0.04 0.07 0.08 0.00 8 1 0.00 0.00 -0.02 -0.09 -0.01 0.38 -0.01 -0.04 0.13 9 1 0.00 0.00 0.00 -0.10 -0.07 -0.05 -0.08 -0.02 -0.01 10 8 0.00 0.01 0.00 -0.03 -0.11 0.00 -0.02 -0.03 0.00 11 8 0.00 0.00 0.00 -0.08 0.02 -0.05 -0.06 -0.06 -0.01 12 8 0.00 0.00 0.00 0.01 -0.04 0.09 0.00 -0.01 0.02 13 1 0.00 0.00 0.00 0.00 0.02 0.13 0.00 -0.03 0.03 14 8 0.00 0.00 0.00 -0.03 -0.05 -0.04 -0.01 -0.01 0.00 15 1 0.00 0.01 0.01 -0.09 -0.22 -0.28 -0.02 -0.07 -0.08 16 6 0.00 0.00 0.00 0.09 -0.05 -0.02 0.03 -0.02 0.00 17 8 0.00 0.00 0.00 -0.03 -0.09 -0.05 -0.01 -0.03 -0.01 18 8 0.00 0.00 0.00 0.05 0.01 0.09 0.02 0.00 0.03 19 6 0.00 0.00 0.00 -0.06 0.03 -0.09 -0.02 0.01 -0.03 20 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 21 1 0.00 0.00 0.01 -0.09 0.07 -0.12 -0.03 0.02 -0.04 22 1 0.00 0.00 0.00 -0.06 0.06 -0.07 -0.02 0.02 -0.02 23 6 0.00 0.00 -0.01 -0.04 0.01 0.07 -0.02 -0.07 -0.04 24 6 -0.03 -0.01 0.02 -0.01 0.03 0.02 -0.06 -0.01 0.01 25 6 0.01 0.00 -0.01 0.06 -0.02 0.02 0.01 0.13 0.07 26 6 0.02 0.00 0.01 0.09 -0.08 0.00 -0.01 0.15 0.04 27 6 0.00 0.00 0.00 -0.03 -0.07 0.05 -0.01 -0.03 0.04 28 1 0.00 0.00 -0.01 -0.13 0.12 0.12 -0.03 0.02 0.04 29 1 0.04 0.00 -0.01 0.02 0.00 0.01 0.16 0.13 0.06 30 1 0.02 0.01 0.01 0.16 -0.07 -0.07 -0.09 0.12 0.03 31 1 -0.01 0.01 0.01 0.04 -0.01 0.05 -0.02 -0.04 0.04 32 1 -0.06 -0.01 0.01 -0.04 0.05 0.03 -0.06 -0.05 0.00 33 8 -0.01 -0.01 -0.01 0.03 0.04 0.01 -0.01 -0.06 -0.01 34 8 -0.01 -0.02 0.06 -0.09 -0.02 -0.06 0.03 0.01 0.05 35 8 -0.01 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.01 0.00 36 1 -0.01 0.00 0.03 0.01 -0.01 -0.06 0.25 -0.42 -0.18 37 8 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 -0.02 -0.04 38 1 -0.01 0.01 -0.02 0.05 -0.04 -0.02 0.03 0.00 -0.14 39 6 0.00 -0.01 -0.01 0.03 0.06 -0.01 0.07 -0.04 -0.15 40 8 0.01 0.00 0.01 -0.06 0.01 -0.01 0.07 -0.05 0.08 41 8 -0.01 0.01 0.00 0.03 -0.05 0.01 -0.10 0.07 0.00 42 6 0.00 0.10 -0.06 -0.01 0.04 0.00 0.03 -0.07 0.01 43 6 0.01 -0.04 0.05 0.02 0.04 0.03 -0.05 -0.04 -0.05 44 6 0.00 -0.01 0.01 0.03 -0.02 0.01 -0.03 0.08 -0.03 45 6 -0.03 0.10 -0.14 0.03 -0.03 0.04 -0.01 0.07 -0.07 46 6 -0.07 0.11 -0.03 -0.05 0.00 0.00 0.06 -0.01 0.00 47 1 0.05 0.28 -0.06 -0.04 0.13 -0.03 0.08 -0.11 0.04 48 1 0.08 -0.04 0.06 0.01 -0.02 -0.02 0.05 0.05 -0.01 49 1 0.03 0.20 -0.13 0.07 -0.03 0.02 -0.07 0.08 -0.04 50 1 -0.10 0.06 0.03 0.01 0.02 -0.05 0.02 -0.02 0.03 51 1 0.07 -0.04 0.04 0.00 0.06 0.02 -0.02 -0.07 -0.04 52 8 0.04 -0.04 0.06 0.05 0.00 -0.01 -0.06 -0.02 0.03 53 8 0.01 0.02 -0.03 -0.04 -0.01 0.04 0.03 0.02 -0.07 54 8 -0.02 0.01 0.01 0.00 0.00 -0.03 -0.01 0.00 0.05 55 1 -0.03 -0.05 -0.01 -0.01 -0.03 -0.05 0.00 0.01 0.08 56 8 0.01 -0.09 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 57 1 0.36 -0.18 0.02 -0.05 0.04 0.00 0.10 -0.07 0.00 58 6 0.09 -0.01 -0.08 0.04 -0.01 -0.04 0.00 -0.03 0.01 59 8 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.02 0.01 0.02 60 8 0.00 -0.01 0.07 -0.01 -0.01 0.03 -0.01 0.02 -0.02 61 6 -0.01 -0.05 0.03 0.00 -0.01 0.01 0.01 0.02 -0.01 62 1 0.03 0.00 0.01 0.02 0.01 0.00 -0.02 -0.02 0.00 63 1 0.02 -0.06 0.03 0.01 -0.01 0.01 0.00 0.04 -0.03 64 1 0.00 -0.11 0.06 0.00 -0.03 0.02 0.00 0.04 -0.03 65 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.05 0.01 0.14 66 6 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 0.02 -0.07 67 6 0.01 0.01 0.01 0.00 0.00 0.00 0.04 0.00 -0.02 68 6 0.01 -0.01 0.02 -0.02 0.02 -0.01 0.04 -0.04 0.03 69 6 0.01 -0.02 -0.01 -0.02 0.01 -0.03 -0.02 -0.02 0.08 70 1 -0.02 0.01 -0.01 -0.04 -0.01 0.01 0.07 -0.06 0.17 71 1 -0.01 0.04 0.04 0.00 -0.01 0.00 0.02 0.02 0.01 72 1 0.01 0.00 0.03 -0.01 0.04 -0.02 0.02 -0.04 0.05 73 1 0.01 0.00 -0.03 0.01 0.02 -0.04 -0.15 -0.07 0.12 74 1 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 -0.09 75 8 0.00 0.00 0.01 0.01 0.00 0.00 -0.03 0.02 -0.02 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 77 1 0.03 0.01 0.00 0.01 0.00 0.00 -0.07 0.02 0.05 78 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 79 1 0.07 0.05 0.03 0.01 -0.01 0.00 -0.05 0.05 0.01 80 8 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.03 0.00 81 1 -0.01 0.69 0.11 -0.01 0.09 0.04 0.02 -0.06 -0.07 82 6 -0.04 0.00 0.01 0.03 0.00 -0.01 0.09 -0.04 0.00 83 8 0.01 0.00 0.00 0.00 0.01 0.01 -0.04 -0.07 -0.08 84 8 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.08 -0.01 85 1 0.02 0.01 -0.01 0.17 0.02 -0.23 0.11 0.22 -0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.04 -0.07 0.13 88 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.10 -0.03 89 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.08 -0.01 94 95 96 A A A Frequencies -- 719.5447 733.2532 738.4057 Red. masses -- 5.0454 2.0316 1.3284 Frc consts -- 1.5391 0.6436 0.4267 IR Inten -- 13.5821 53.0620 143.7418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 2 6 0.03 0.01 0.00 0.01 -0.01 0.02 0.03 0.01 -0.01 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.04 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 5 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 6 1 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 7 1 -0.05 -0.05 0.00 0.01 0.00 0.00 -0.02 -0.03 0.00 8 1 0.00 0.03 -0.08 -0.01 -0.01 0.01 0.00 0.02 -0.05 9 1 0.05 0.01 0.00 0.01 -0.01 0.02 0.04 0.01 -0.01 10 8 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 11 8 0.03 0.04 0.00 0.01 -0.02 0.00 0.02 0.02 -0.01 12 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.04 0.04 0.00 0.00 0.01 0.00 0.02 0.02 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 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 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 22 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 23 6 0.01 0.04 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.02 24 6 0.02 0.01 -0.01 0.05 0.00 0.00 -0.03 0.01 -0.03 25 6 0.00 -0.09 -0.05 -0.01 0.03 0.03 0.00 -0.02 -0.01 26 6 0.02 -0.12 -0.03 -0.04 0.07 0.01 0.02 -0.05 -0.01 27 6 0.02 0.01 -0.02 -0.03 0.02 -0.02 0.02 -0.01 0.00 28 1 0.02 -0.01 -0.02 -0.02 -0.05 -0.01 -0.04 -0.05 -0.02 29 1 -0.09 -0.09 -0.04 0.01 0.04 0.02 -0.02 -0.02 0.00 30 1 0.08 -0.10 -0.04 -0.06 0.07 0.04 0.03 -0.05 -0.02 31 1 0.03 0.03 -0.02 -0.05 -0.01 -0.03 0.04 0.02 0.00 32 1 0.00 0.04 0.00 0.09 -0.02 0.00 -0.03 0.03 -0.02 33 8 0.00 0.05 0.01 0.00 -0.03 0.00 -0.01 0.02 0.00 34 8 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.00 0.00 0.01 35 8 0.01 0.01 0.00 0.01 -0.03 0.00 -0.01 0.01 0.01 36 1 -0.09 0.15 0.09 -0.31 0.50 0.11 0.20 -0.34 -0.06 37 8 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.01 0.00 0.01 38 1 -0.01 0.00 0.09 -0.01 0.01 -0.01 -0.01 0.00 0.02 39 6 -0.05 0.04 0.11 0.01 -0.04 -0.06 -0.04 0.00 0.05 40 8 -0.06 0.04 -0.06 0.03 -0.03 0.07 -0.04 0.01 0.02 41 8 0.07 -0.05 0.00 -0.05 0.05 -0.02 0.03 0.00 -0.02 42 6 -0.02 0.04 0.01 0.00 0.06 -0.02 0.01 -0.01 0.00 43 6 0.00 0.00 -0.01 0.03 0.01 0.02 -0.02 -0.01 -0.02 44 6 0.02 -0.02 0.02 0.00 -0.09 0.04 -0.02 0.02 -0.01 45 6 0.02 -0.01 0.02 0.00 -0.07 0.06 0.00 0.02 -0.01 46 6 -0.03 0.02 0.01 -0.01 0.03 -0.01 0.02 0.00 0.02 47 1 -0.03 0.11 -0.01 -0.02 0.04 -0.03 0.02 -0.02 0.01 48 1 0.03 -0.03 0.03 -0.07 -0.07 0.05 -0.01 0.02 -0.01 49 1 0.06 -0.02 0.00 0.05 -0.08 0.04 -0.03 0.01 -0.01 50 1 0.00 0.02 -0.02 -0.02 0.06 -0.02 0.02 0.01 0.01 51 1 0.00 0.02 -0.03 0.01 0.05 0.00 -0.02 -0.02 -0.01 52 8 0.02 0.00 0.01 0.03 0.03 -0.03 -0.02 -0.01 0.01 53 8 -0.01 0.02 -0.01 -0.01 0.00 0.03 0.00 0.00 -0.02 54 8 0.00 0.01 0.00 0.00 0.01 -0.03 0.00 0.00 0.01 55 1 -0.02 -0.09 0.02 0.00 -0.04 -0.01 0.00 0.02 0.03 56 8 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 57 1 -0.02 0.00 -0.01 0.03 0.06 0.04 -0.04 -0.01 -0.02 58 6 0.03 -0.01 -0.03 -0.02 0.06 0.02 0.01 0.00 0.01 59 8 -0.01 0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 60 8 0.00 0.00 0.02 0.03 -0.02 0.03 0.00 0.00 0.00 61 6 0.00 -0.01 0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 62 1 0.01 0.00 0.00 0.03 0.05 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.01 0.00 -0.06 0.04 0.00 0.01 0.00 64 1 0.00 -0.03 0.02 0.00 -0.04 0.04 0.00 0.01 0.00 65 6 0.04 -0.03 0.23 -0.02 -0.02 0.01 0.01 0.01 -0.01 66 6 0.00 0.04 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 67 6 0.09 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 68 6 0.02 0.00 0.01 -0.02 0.02 -0.02 0.01 -0.02 0.01 69 6 -0.13 -0.01 0.07 -0.04 0.01 -0.01 0.02 -0.01 0.01 70 1 -0.02 -0.19 0.41 -0.05 -0.05 0.07 0.03 0.02 -0.03 71 1 0.07 0.03 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 72 1 0.02 0.10 0.03 -0.01 0.07 -0.03 0.01 -0.04 0.02 73 1 -0.26 -0.08 0.14 -0.02 0.01 -0.01 0.01 -0.01 0.01 74 1 -0.02 0.00 -0.10 -0.01 0.00 0.02 0.01 0.00 -0.02 75 8 -0.03 0.02 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.01 76 8 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 77 1 -0.09 0.04 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 78 8 -0.01 -0.04 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 79 1 -0.06 0.06 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 80 8 0.02 0.03 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 81 1 0.03 0.09 -0.03 0.00 0.07 0.03 0.00 -0.02 -0.02 82 6 0.24 -0.09 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 83 8 -0.09 -0.13 -0.14 -0.01 -0.01 -0.01 0.01 0.01 0.01 84 8 -0.06 0.15 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 85 1 -0.07 -0.16 0.00 0.44 0.32 -0.40 0.57 0.27 -0.61 86 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 87 1 0.08 -0.12 0.23 0.01 -0.01 0.02 0.00 0.00 -0.01 88 1 0.00 0.21 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 89 1 0.02 0.15 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 97 98 99 A A A Frequencies -- 743.3327 755.3814 765.4206 Red. masses -- 1.6263 5.4646 4.8917 Frc consts -- 0.5294 1.8371 1.6885 IR Inten -- 42.1633 57.8688 46.9457 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 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 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 -0.01 0.00 0.00 0.02 9 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 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 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 25 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 27 6 0.02 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 28 1 -0.01 -0.02 -0.01 0.00 0.00 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 0.04 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 31 1 0.03 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 32 1 -0.06 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 33 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.05 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 35 8 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.45 0.72 0.20 0.03 -0.05 0.00 -0.01 0.02 0.00 37 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 40 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.08 0.03 0.01 -0.02 0.01 -0.01 0.00 0.00 43 6 -0.01 0.00 -0.02 0.00 -0.02 -0.04 0.00 0.02 0.02 44 6 0.05 0.10 -0.03 0.00 0.03 -0.01 0.00 0.00 0.00 45 6 0.02 0.04 -0.04 -0.01 0.02 -0.03 0.00 -0.01 0.01 46 6 0.02 -0.03 0.03 0.01 -0.01 0.00 -0.01 0.00 0.00 47 1 0.00 -0.07 0.03 0.02 -0.02 0.02 -0.01 0.01 -0.01 48 1 0.12 0.08 -0.05 0.02 0.03 0.01 -0.01 0.00 -0.01 49 1 -0.06 0.01 -0.02 -0.03 0.03 -0.02 0.00 -0.01 0.01 50 1 0.02 -0.01 0.02 0.01 -0.03 0.01 -0.01 0.01 0.00 51 1 -0.01 -0.05 0.02 0.01 -0.02 -0.05 -0.01 0.00 0.03 52 8 -0.04 -0.03 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 53 8 0.01 0.01 -0.02 0.02 -0.06 0.02 0.00 0.05 -0.02 54 8 -0.01 -0.01 0.02 -0.01 0.00 0.03 0.00 0.00 -0.01 55 1 -0.01 -0.01 -0.04 -0.01 -0.02 0.03 0.00 0.01 -0.01 56 8 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.25 -0.06 0.04 0.03 -0.03 -0.01 -0.02 0.01 0.00 58 6 0.02 -0.06 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 59 8 0.03 0.02 0.04 0.01 0.00 0.01 0.00 0.00 0.00 60 8 -0.03 0.03 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 61 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 62 1 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 63 1 0.00 0.07 -0.05 0.00 0.02 -0.01 0.00 0.00 0.00 64 1 0.00 0.05 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 65 6 0.01 0.01 0.00 0.05 -0.04 0.14 0.00 0.12 0.00 66 6 0.00 0.00 -0.01 -0.03 -0.13 0.26 0.00 -0.13 0.21 67 6 0.00 0.00 0.00 -0.16 -0.03 0.07 -0.13 0.03 0.12 68 6 0.01 -0.01 0.01 -0.12 0.14 -0.13 0.07 -0.15 0.04 69 6 0.02 0.00 0.00 -0.02 0.14 0.09 -0.01 -0.17 -0.04 70 1 0.03 0.02 -0.03 0.10 -0.01 0.05 -0.10 0.12 0.13 71 1 0.00 0.00 0.00 -0.13 -0.11 -0.01 -0.17 0.19 0.13 72 1 0.00 -0.03 0.01 -0.04 0.08 -0.27 0.08 -0.19 0.01 73 1 0.00 -0.01 0.01 -0.05 0.15 0.07 -0.12 -0.34 0.13 74 1 0.01 0.00 -0.02 -0.14 -0.11 0.35 -0.08 -0.21 0.24 75 8 0.00 0.00 0.01 0.13 -0.01 -0.11 -0.03 0.12 -0.01 76 8 0.00 0.00 0.00 0.03 0.02 -0.03 0.05 -0.07 -0.08 77 1 -0.01 0.00 0.01 0.16 -0.20 -0.23 0.17 -0.28 -0.27 78 8 0.00 0.00 0.00 0.01 0.04 -0.08 -0.02 0.21 -0.09 79 1 -0.01 0.00 0.00 0.20 -0.24 -0.01 0.20 -0.07 -0.02 80 8 -0.01 0.00 0.01 0.09 -0.01 -0.09 0.00 0.01 -0.02 81 1 0.00 -0.09 -0.03 0.01 -0.06 0.07 0.05 -0.02 -0.14 82 6 -0.01 0.00 0.00 -0.19 -0.06 0.10 0.21 0.02 -0.09 83 8 0.00 0.00 0.01 0.02 -0.07 -0.11 -0.04 0.01 0.03 84 8 0.00 -0.01 0.00 0.06 0.09 0.01 -0.06 -0.03 -0.02 85 1 0.13 0.06 -0.14 0.04 0.01 -0.05 0.00 0.00 0.01 86 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.04 0.04 87 1 0.00 0.00 -0.01 0.01 -0.07 0.16 0.02 -0.01 -0.03 88 1 0.00 -0.01 0.00 -0.02 0.10 0.00 0.02 -0.04 0.00 89 1 0.00 -0.01 0.00 -0.02 0.17 -0.07 0.02 -0.10 0.06 100 101 102 A A A Frequencies -- 768.8744 792.7805 799.0653 Red. masses -- 4.4512 5.4854 6.7405 Frc consts -- 1.5504 2.0313 2.5357 IR Inten -- 7.3238 15.1363 10.7543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.27 0.00 0.03 0.00 -0.08 0.09 0.13 2 6 0.02 0.06 -0.07 -0.06 0.02 -0.07 -0.15 -0.11 0.26 3 6 0.01 0.11 0.01 0.00 -0.02 0.00 0.04 -0.24 -0.03 4 6 -0.01 -0.04 0.01 0.03 0.02 -0.01 0.08 0.04 -0.02 5 6 -0.07 -0.02 0.01 0.04 0.02 0.01 0.05 0.07 0.01 6 1 0.06 0.14 0.01 0.02 -0.02 0.03 0.08 -0.20 -0.06 7 1 0.10 -0.15 -0.02 -0.03 0.05 -0.01 -0.06 0.15 -0.01 8 1 0.01 0.16 -0.74 0.03 -0.02 0.09 0.03 -0.09 0.00 9 1 0.07 0.00 -0.08 -0.06 0.05 -0.07 -0.26 -0.13 0.26 10 8 0.04 -0.04 -0.06 -0.03 -0.02 0.00 -0.17 0.14 -0.05 11 8 0.00 0.00 0.00 -0.06 -0.02 0.02 0.01 -0.07 0.03 12 8 -0.01 -0.03 0.04 0.00 -0.01 0.03 0.02 0.09 -0.14 13 1 0.00 0.00 0.04 0.00 -0.02 0.02 -0.03 -0.02 -0.06 14 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 15 1 -0.04 0.02 0.01 0.00 -0.02 -0.03 -0.03 -0.05 -0.04 16 6 0.21 0.18 -0.27 0.01 -0.01 0.01 0.23 0.07 -0.12 17 8 -0.04 -0.03 0.03 0.00 -0.02 -0.01 -0.03 -0.11 -0.01 18 8 -0.13 0.00 0.02 0.01 -0.01 0.01 0.03 -0.06 0.10 19 6 0.04 -0.03 0.06 -0.01 0.00 -0.02 -0.05 0.01 -0.07 20 1 0.05 -0.03 0.12 0.00 0.00 0.00 0.01 0.01 0.05 21 1 -0.02 0.03 0.01 -0.02 0.02 -0.03 -0.10 0.09 -0.13 22 1 0.04 0.01 0.08 -0.01 0.01 -0.01 -0.04 0.07 -0.03 23 6 -0.02 0.00 0.01 0.08 -0.01 -0.03 0.11 0.01 -0.07 24 6 0.00 0.00 0.00 -0.06 0.03 -0.16 0.01 -0.02 0.03 25 6 -0.01 0.01 0.00 -0.04 0.12 0.06 0.03 0.01 0.02 26 6 -0.01 0.01 0.00 0.00 0.03 0.01 -0.01 0.02 0.01 27 6 -0.01 -0.02 0.04 0.15 -0.08 0.09 0.02 0.03 -0.15 28 1 -0.05 0.04 0.03 0.09 -0.06 -0.09 0.23 -0.15 -0.15 29 1 -0.01 0.01 0.00 0.06 0.06 0.09 0.09 0.02 0.01 30 1 -0.02 0.00 -0.02 -0.14 -0.07 -0.11 -0.01 0.04 0.07 31 1 0.00 -0.01 0.04 0.21 -0.08 0.07 -0.05 -0.07 -0.17 32 1 0.01 -0.01 -0.01 -0.07 -0.03 -0.19 0.01 -0.04 0.03 33 8 -0.01 0.00 -0.01 -0.11 -0.03 -0.06 0.01 -0.02 0.01 34 8 0.01 0.00 0.00 0.03 0.01 0.03 -0.01 0.00 -0.01 35 8 0.00 -0.01 0.00 0.00 -0.07 0.04 0.00 0.02 -0.02 36 1 -0.03 0.04 0.01 -0.17 0.23 0.05 0.04 -0.03 -0.05 37 8 0.01 0.00 -0.01 0.02 0.00 -0.03 -0.01 -0.01 0.06 38 1 0.01 -0.01 -0.02 0.04 -0.01 -0.07 -0.07 0.05 0.02 39 6 0.02 0.00 -0.03 -0.04 0.05 0.12 -0.08 -0.02 0.12 40 8 0.01 -0.01 0.00 -0.07 0.07 -0.06 -0.03 0.05 -0.02 41 8 -0.01 0.00 0.01 0.09 -0.04 0.03 0.05 -0.01 -0.02 42 6 0.01 0.00 -0.01 0.09 0.06 -0.07 -0.01 0.00 0.01 43 6 0.00 0.00 0.00 -0.11 -0.06 -0.05 0.01 0.01 0.00 44 6 0.00 -0.01 0.01 -0.08 -0.07 0.01 0.01 0.01 0.00 45 6 0.00 -0.01 0.00 0.02 -0.04 0.04 0.00 0.01 0.00 46 6 0.01 0.01 0.00 0.19 0.11 0.09 -0.02 -0.01 0.00 47 1 0.01 -0.01 0.00 0.09 -0.01 -0.06 -0.02 0.01 0.01 48 1 -0.01 -0.01 0.01 -0.08 -0.07 0.10 0.01 0.01 -0.01 49 1 0.00 0.00 0.00 -0.03 -0.13 0.03 0.00 0.01 0.00 50 1 0.00 0.01 0.00 0.21 0.15 0.05 -0.01 -0.02 -0.01 51 1 0.00 0.00 0.00 -0.14 -0.02 -0.08 0.01 0.00 0.01 52 8 0.00 0.01 0.00 -0.06 0.03 -0.05 0.01 -0.01 0.01 53 8 0.00 0.00 0.00 -0.02 0.02 -0.05 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.02 0.07 0.11 0.00 -0.01 -0.01 56 8 0.00 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 0.00 57 1 0.01 0.00 0.00 0.11 0.01 0.03 0.01 0.00 0.00 58 6 -0.01 0.01 0.01 -0.05 0.15 0.06 0.01 -0.02 -0.01 59 8 0.00 0.00 -0.01 -0.06 -0.03 -0.08 0.01 0.00 0.01 60 8 0.01 0.00 0.00 0.09 -0.03 0.05 -0.01 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 62 1 0.00 0.01 0.00 0.07 0.13 0.00 -0.01 -0.02 0.00 63 1 0.00 -0.01 0.01 0.01 -0.13 0.09 0.00 0.02 -0.01 64 1 0.00 0.00 0.01 0.01 -0.09 0.09 0.00 0.01 -0.01 65 6 0.00 0.00 0.00 0.05 0.03 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.04 -0.03 0.03 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 70 1 -0.01 0.00 0.00 0.08 0.06 -0.04 -0.01 -0.01 0.00 71 1 0.00 0.00 0.00 -0.06 0.00 0.07 0.01 0.00 -0.01 72 1 0.00 0.00 0.00 0.03 -0.08 0.03 0.00 0.01 0.00 73 1 0.00 -0.01 0.00 -0.03 -0.01 0.03 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.02 -0.01 0.01 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 0.01 0.00 0.02 0.07 -0.03 0.00 -0.01 0.00 82 6 0.01 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 85 1 -0.06 -0.03 0.08 -0.12 -0.21 0.07 0.15 0.05 -0.19 86 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 811.9039 827.1267 833.3783 Red. masses -- 4.6110 4.9549 4.8407 Frc consts -- 1.7908 1.9972 1.9808 IR Inten -- 2.1644 14.8076 3.0054 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 0.04 -0.03 -0.01 2 6 -0.02 0.02 -0.06 0.00 0.00 0.00 -0.05 0.02 -0.03 3 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.05 0.14 0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 5 6 0.02 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 6 1 0.01 0.02 0.02 0.00 0.01 0.00 -0.03 0.17 -0.02 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.09 -0.01 0.01 8 1 0.02 -0.01 0.03 0.00 0.00 0.00 0.05 -0.05 0.02 9 1 -0.01 0.03 -0.06 0.00 -0.01 0.00 -0.01 -0.06 -0.04 10 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.04 -0.09 -0.01 11 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.06 -0.02 0.05 12 8 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 -0.02 0.02 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 -0.01 -0.10 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 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 0.02 -0.02 0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 23 6 0.03 0.01 -0.06 -0.01 0.03 -0.02 0.06 -0.01 -0.09 24 6 -0.10 -0.08 0.07 -0.10 -0.10 0.18 0.10 -0.06 -0.01 25 6 -0.01 0.06 0.02 0.01 -0.03 -0.01 0.02 0.15 0.11 26 6 0.01 0.00 0.00 0.03 -0.04 -0.01 -0.07 0.07 -0.01 27 6 0.08 -0.05 0.04 -0.01 0.00 -0.01 0.02 -0.08 -0.11 28 1 0.02 -0.03 -0.12 -0.02 0.02 -0.04 0.10 -0.09 -0.15 29 1 0.04 0.09 -0.01 -0.01 0.05 -0.06 0.11 0.19 0.07 30 1 -0.09 -0.07 -0.07 0.04 -0.04 -0.01 -0.24 -0.02 -0.02 31 1 0.07 -0.02 0.06 -0.04 0.04 0.02 -0.02 -0.20 -0.16 32 1 -0.13 -0.18 0.02 -0.11 -0.16 0.17 0.19 -0.22 -0.04 33 8 -0.05 -0.02 -0.05 0.03 0.02 0.00 -0.06 -0.08 -0.05 34 8 0.03 0.07 0.10 -0.05 0.06 0.04 0.10 0.00 -0.03 35 8 0.01 0.03 -0.04 0.01 0.07 -0.07 0.01 0.00 -0.03 36 1 0.00 0.04 -0.01 -0.03 0.12 0.01 0.06 -0.02 -0.17 37 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.04 38 1 0.02 -0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 0.04 39 6 -0.04 0.00 0.09 -0.02 -0.02 0.01 -0.04 0.02 0.12 40 8 -0.03 0.03 -0.02 0.01 -0.01 0.00 -0.06 0.06 -0.03 41 8 0.05 -0.01 0.01 -0.01 0.01 -0.01 0.08 -0.01 0.02 42 6 0.11 -0.09 -0.08 0.11 -0.06 -0.10 -0.12 0.02 0.03 43 6 0.12 -0.03 0.06 0.00 0.06 0.14 0.05 0.08 0.07 44 6 0.01 -0.04 0.03 0.05 -0.01 0.02 0.00 -0.01 0.01 45 6 -0.09 0.06 -0.09 0.01 -0.01 0.00 0.00 -0.03 0.02 46 6 -0.03 -0.08 -0.11 -0.03 -0.09 -0.10 -0.09 0.04 -0.01 47 1 0.21 -0.30 0.02 0.20 -0.23 -0.02 -0.16 0.13 -0.01 48 1 0.03 -0.05 0.04 0.07 -0.02 -0.04 -0.10 0.02 -0.07 49 1 -0.03 0.20 -0.06 0.04 0.06 0.02 0.04 0.00 0.01 50 1 -0.16 -0.18 0.04 -0.08 -0.10 -0.05 -0.14 0.09 0.00 51 1 0.17 -0.06 0.09 0.04 -0.01 0.18 0.09 0.07 0.07 52 8 0.01 0.05 0.00 0.01 0.00 0.00 0.05 -0.01 0.02 53 8 0.08 -0.02 0.08 -0.07 0.02 -0.05 -0.03 -0.01 0.00 54 8 0.00 0.01 -0.03 0.01 -0.01 -0.07 0.01 -0.01 -0.04 55 1 -0.02 -0.08 -0.04 0.00 -0.07 -0.10 0.01 -0.01 -0.03 56 8 0.00 0.05 0.04 -0.02 0.03 0.02 0.00 0.00 0.00 57 1 0.13 -0.05 0.02 0.09 0.04 0.05 -0.05 0.03 0.01 58 6 -0.08 0.03 0.09 -0.07 0.10 0.10 0.02 -0.12 -0.06 59 8 0.02 -0.01 -0.02 -0.04 -0.03 -0.07 0.08 0.03 0.09 60 8 0.00 -0.02 -0.03 0.06 -0.02 0.02 -0.09 0.02 -0.06 61 6 0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 62 1 -0.01 0.00 0.00 0.05 0.12 -0.02 -0.09 -0.20 0.03 63 1 -0.01 0.02 -0.01 0.01 -0.06 0.05 -0.03 0.10 -0.08 64 1 0.00 0.05 -0.02 0.02 -0.02 0.04 -0.02 0.07 -0.08 65 6 -0.11 -0.07 -0.04 0.08 0.08 0.05 0.02 0.02 0.01 66 6 0.07 0.03 0.12 -0.08 -0.03 -0.16 -0.03 -0.01 -0.06 67 6 0.12 0.02 -0.03 -0.13 -0.01 0.06 -0.05 0.00 0.02 68 6 -0.07 0.04 -0.07 0.06 -0.01 0.06 0.02 0.01 0.02 69 6 -0.04 0.00 -0.02 0.04 -0.03 -0.10 0.01 -0.01 -0.06 70 1 -0.14 -0.16 0.06 0.02 0.18 0.04 -0.03 0.07 0.03 71 1 0.20 0.01 -0.24 -0.23 0.00 0.32 -0.09 0.00 0.13 72 1 -0.07 0.13 -0.06 0.05 -0.02 0.07 0.02 0.02 0.02 73 1 0.08 -0.01 0.00 0.00 0.00 -0.14 0.02 0.01 -0.08 74 1 -0.05 -0.02 0.17 0.08 0.02 -0.24 0.04 0.01 -0.10 75 8 -0.09 -0.02 -0.02 0.08 0.07 0.04 0.03 0.03 0.02 76 8 -0.03 0.02 0.01 0.03 -0.03 -0.02 0.01 -0.01 -0.01 77 1 0.03 -0.06 -0.06 -0.04 0.07 0.08 -0.01 0.03 0.03 78 8 -0.01 0.00 -0.03 0.01 -0.01 0.03 0.01 -0.01 0.01 79 1 -0.02 0.08 -0.03 0.02 -0.13 0.03 0.00 -0.06 0.01 80 8 0.02 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 81 1 -0.05 0.01 0.13 0.03 -0.01 -0.10 0.01 -0.03 -0.04 82 6 0.11 0.00 -0.03 -0.10 0.00 0.07 -0.03 0.00 0.03 83 8 -0.02 0.01 0.03 0.00 -0.06 -0.08 0.00 -0.02 -0.03 84 8 -0.03 -0.01 0.00 0.04 0.05 0.03 0.01 0.02 0.02 85 1 0.09 -0.02 -0.12 0.03 0.02 -0.02 0.08 -0.01 -0.15 86 6 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.01 0.01 87 1 0.00 0.03 -0.04 0.02 -0.09 0.14 0.01 -0.04 0.06 88 1 0.00 0.01 -0.02 0.00 0.04 0.02 0.00 0.02 0.01 89 1 0.01 -0.02 0.00 0.00 0.07 -0.01 0.00 0.03 0.00 106 107 108 A A A Frequencies -- 841.5569 849.8446 855.8394 Red. masses -- 4.9055 4.0313 2.6355 Frc consts -- 2.0469 1.7154 1.1374 IR Inten -- 1.4090 34.6838 18.5338 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.01 0.03 -0.05 0.01 0.01 -0.04 0.05 2 6 -0.04 -0.01 0.05 -0.04 -0.01 0.07 -0.08 0.03 0.01 3 6 -0.06 0.14 0.01 -0.06 0.10 0.01 -0.08 0.07 0.01 4 6 0.03 0.02 -0.01 0.03 0.02 -0.02 0.03 0.01 -0.01 5 6 0.04 -0.05 -0.01 0.04 -0.05 -0.03 0.10 -0.03 -0.12 6 1 -0.05 0.19 -0.06 -0.05 0.15 -0.06 -0.04 0.11 -0.03 7 1 0.11 -0.02 0.02 0.08 0.01 0.02 -0.02 0.09 0.04 8 1 0.03 -0.07 0.06 0.02 -0.11 0.19 0.01 -0.25 0.75 9 1 -0.04 -0.14 0.04 -0.06 -0.13 0.06 -0.07 -0.02 0.01 10 8 0.05 -0.08 -0.02 0.03 -0.06 -0.02 0.00 -0.07 -0.01 11 8 -0.03 -0.01 0.03 -0.01 -0.01 0.01 -0.02 -0.03 0.02 12 8 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 0.04 0.00 -0.14 0.04 0.00 -0.14 0.04 -0.02 -0.14 14 8 -0.01 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 0.03 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.03 0.03 0.04 16 6 -0.04 0.00 -0.01 -0.01 0.01 -0.02 0.03 0.03 -0.05 17 8 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 18 8 -0.02 0.02 -0.02 -0.02 0.02 -0.01 -0.03 0.01 0.00 19 6 0.02 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.01 0.02 20 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 21 1 0.03 -0.03 0.05 0.02 -0.02 0.03 0.01 0.00 0.01 22 1 0.02 -0.02 0.02 0.02 -0.02 0.02 0.01 0.00 0.02 23 6 0.03 0.02 -0.05 0.02 -0.02 0.01 0.09 0.05 -0.02 24 6 -0.03 -0.12 0.20 0.03 0.06 -0.07 -0.02 0.03 -0.04 25 6 0.06 0.02 0.05 0.03 -0.01 0.00 -0.04 -0.11 -0.09 26 6 0.01 0.00 -0.01 0.01 0.03 0.01 0.00 0.02 0.01 27 6 -0.07 -0.01 -0.16 -0.04 0.01 -0.09 0.05 0.06 0.08 28 1 0.06 -0.03 -0.07 0.07 -0.05 0.02 0.15 -0.02 -0.05 29 1 0.09 0.11 -0.03 0.08 -0.06 0.03 -0.05 -0.17 -0.04 30 1 0.00 0.01 0.05 0.06 0.07 0.07 0.08 0.07 0.04 31 1 -0.13 -0.10 -0.17 -0.06 -0.06 -0.13 0.02 0.09 0.11 32 1 0.03 -0.21 0.20 0.00 0.14 -0.06 -0.04 0.13 -0.01 33 8 0.06 0.00 0.02 0.03 -0.01 0.03 0.00 0.05 0.04 34 8 -0.06 0.01 -0.04 -0.02 0.00 -0.03 0.00 -0.01 0.01 35 8 0.02 0.07 -0.08 -0.01 -0.03 0.03 -0.01 -0.01 0.03 36 1 0.02 0.09 -0.11 0.00 -0.03 -0.01 -0.02 -0.05 0.13 37 8 -0.02 -0.01 0.06 0.00 -0.01 0.03 0.01 0.00 -0.02 38 1 -0.04 0.01 0.04 -0.03 0.03 -0.01 -0.02 0.03 -0.06 39 6 -0.03 -0.02 0.04 0.01 0.01 0.00 -0.05 -0.05 0.01 40 8 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.04 -0.02 0.01 41 8 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.01 -0.03 42 6 0.04 0.01 0.05 -0.02 0.02 -0.01 0.01 -0.01 -0.01 43 6 -0.10 -0.07 -0.18 0.02 -0.01 0.09 0.01 0.00 0.00 44 6 0.00 0.00 -0.01 0.04 0.16 -0.06 -0.01 -0.05 0.02 45 6 0.06 0.02 0.03 -0.03 -0.03 0.00 0.00 0.01 -0.01 46 6 0.04 -0.01 -0.01 0.01 -0.08 0.07 0.00 0.02 -0.01 47 1 0.07 0.00 0.06 -0.08 0.06 -0.05 0.02 -0.02 0.00 48 1 0.09 -0.03 0.10 0.04 0.15 -0.16 -0.01 -0.05 0.04 49 1 0.08 0.00 0.02 -0.20 -0.12 0.03 0.03 0.04 -0.02 50 1 0.14 0.00 -0.09 0.05 -0.15 0.06 0.00 0.01 0.00 51 1 -0.20 0.05 -0.26 0.07 -0.19 0.23 0.01 0.03 -0.02 52 8 -0.02 0.00 0.00 -0.08 -0.08 0.00 0.02 0.03 -0.01 53 8 0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 54 8 -0.01 0.01 0.08 0.00 -0.03 -0.04 0.00 0.01 0.00 55 1 0.00 0.06 0.08 0.00 -0.04 -0.08 0.00 0.00 0.01 56 8 -0.01 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 57 1 0.10 0.01 0.03 -0.04 0.04 0.01 -0.02 -0.02 -0.02 58 6 0.04 0.05 -0.01 0.02 0.09 0.02 -0.01 -0.03 0.00 59 8 -0.08 -0.02 -0.06 -0.08 -0.02 -0.07 0.03 0.01 0.02 60 8 0.06 0.00 0.06 0.09 0.01 0.06 -0.03 0.00 -0.02 61 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 0.07 0.15 -0.03 0.08 0.18 -0.03 -0.03 -0.06 0.01 63 1 0.02 -0.06 0.06 0.03 -0.09 0.08 -0.01 0.03 -0.02 64 1 0.02 -0.06 0.06 0.02 -0.08 0.08 -0.01 0.03 -0.03 65 6 0.00 -0.02 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 66 6 0.00 0.00 0.02 0.04 0.01 0.08 -0.01 0.00 -0.03 67 6 0.00 0.00 -0.01 0.10 0.01 -0.04 -0.03 0.00 0.01 68 6 0.00 -0.02 0.00 -0.02 -0.01 -0.03 0.00 0.01 0.01 69 6 -0.06 0.03 0.13 0.10 -0.02 -0.08 -0.02 0.00 0.00 70 1 0.06 -0.04 -0.06 0.05 -0.04 -0.02 -0.03 0.01 0.02 71 1 0.02 -0.01 -0.05 0.16 0.02 -0.19 -0.04 0.00 0.06 72 1 0.02 -0.05 -0.02 -0.05 -0.02 0.02 0.01 0.02 0.00 73 1 -0.15 -0.02 0.18 0.18 0.02 -0.12 -0.02 0.00 0.01 74 1 -0.03 0.02 0.05 -0.05 -0.05 0.11 0.02 0.01 -0.04 75 8 0.03 -0.06 -0.03 -0.12 0.03 0.02 0.03 0.00 0.00 76 8 0.00 0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.03 -0.07 -0.06 -0.01 0.02 0.02 78 8 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.01 0.01 79 1 0.00 0.01 0.00 -0.02 0.12 -0.02 0.01 -0.04 0.01 80 8 0.02 0.02 -0.02 -0.02 -0.01 0.04 0.00 0.00 -0.01 81 1 0.03 -0.01 -0.04 -0.05 0.08 0.12 0.01 -0.01 -0.02 82 6 0.03 0.01 -0.06 -0.03 -0.01 0.06 0.01 0.00 -0.01 83 8 0.01 0.06 0.08 -0.01 -0.05 -0.07 0.00 0.01 0.01 84 8 -0.02 -0.05 -0.05 0.02 0.05 0.05 0.00 -0.01 -0.01 85 1 0.01 0.02 -0.02 -0.04 -0.03 0.03 0.06 0.08 -0.04 86 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 87 1 -0.03 0.10 -0.15 0.02 -0.08 0.13 0.00 0.01 -0.02 88 1 0.01 -0.07 0.00 -0.01 0.07 0.00 0.00 -0.01 0.00 89 1 0.00 -0.09 0.01 0.00 0.08 -0.02 0.00 -0.01 0.00 109 110 111 A A A Frequencies -- 860.1111 864.3723 864.8399 Red. masses -- 4.5308 2.2130 3.6732 Frc consts -- 1.9748 0.9742 1.6187 IR Inten -- 9.9849 37.5033 0.3162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.02 -0.02 -0.02 0.05 0.01 0.01 -0.03 2 6 -0.03 0.04 -0.14 0.05 0.03 -0.04 -0.03 -0.02 0.03 3 6 0.01 -0.03 -0.01 0.04 -0.07 -0.01 -0.02 0.04 0.01 4 6 0.02 0.01 0.01 -0.04 -0.04 0.01 0.02 0.02 -0.01 5 6 0.03 0.03 0.09 -0.03 0.02 -0.13 0.02 -0.02 0.07 6 1 0.02 -0.06 0.06 0.04 -0.09 0.04 -0.03 0.05 -0.02 7 1 -0.03 0.01 -0.03 -0.12 0.04 0.03 0.07 -0.02 -0.02 8 1 0.08 0.10 -0.43 -0.12 -0.12 0.76 0.06 0.06 -0.41 9 1 0.03 0.14 -0.13 0.07 0.13 -0.03 -0.04 -0.08 0.02 10 8 -0.05 -0.01 0.01 0.00 0.04 0.03 0.00 -0.02 -0.02 11 8 -0.05 -0.05 0.05 0.02 0.03 -0.02 -0.01 -0.01 0.01 12 8 -0.01 -0.02 0.06 0.00 0.00 0.02 0.00 0.00 -0.01 13 1 -0.01 -0.02 0.06 -0.03 0.01 0.10 0.02 0.00 -0.06 14 8 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.01 0.00 15 1 -0.02 -0.03 -0.05 0.04 0.07 0.09 -0.02 -0.04 -0.05 16 6 -0.01 -0.01 0.04 0.04 0.03 -0.05 -0.02 -0.02 0.03 17 8 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 18 8 0.03 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 19 6 -0.02 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 21 1 -0.02 0.02 -0.04 -0.01 0.01 -0.01 0.00 -0.01 0.01 22 1 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.13 0.13 -0.09 -0.06 0.01 0.01 0.03 0.02 0.00 24 6 0.06 -0.12 0.09 0.01 -0.08 0.09 -0.06 -0.02 0.07 25 6 -0.07 -0.07 -0.05 -0.01 0.06 0.04 0.01 -0.06 -0.02 26 6 -0.08 0.03 -0.02 -0.01 -0.03 -0.02 0.02 0.00 0.00 27 6 0.09 0.04 0.16 0.00 -0.03 0.03 -0.01 0.03 -0.02 28 1 0.18 0.03 -0.16 -0.12 0.06 0.02 0.05 0.00 -0.01 29 1 -0.14 -0.03 -0.08 -0.06 0.14 -0.01 0.01 -0.05 -0.03 30 1 -0.12 0.01 -0.04 -0.10 -0.09 -0.07 0.08 0.03 0.04 31 1 0.03 0.08 0.22 0.03 0.00 0.03 -0.03 0.02 -0.01 32 1 0.23 -0.21 0.11 0.09 -0.20 0.07 -0.07 0.01 0.08 33 8 -0.04 0.06 0.02 -0.01 -0.01 -0.03 0.03 0.04 0.03 34 8 0.05 -0.01 -0.07 0.01 0.00 -0.03 -0.06 -0.01 0.00 35 8 0.02 0.05 -0.05 0.01 0.03 -0.05 0.00 0.03 -0.02 36 1 0.04 -0.04 0.06 0.02 0.04 -0.07 -0.01 0.03 0.02 37 8 0.02 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 38 1 0.03 -0.01 -0.02 0.01 -0.02 0.04 -0.01 0.01 -0.02 39 6 -0.11 -0.10 0.06 0.01 0.01 -0.01 -0.02 -0.02 0.00 40 8 0.06 -0.04 0.01 0.00 -0.01 0.00 0.02 -0.01 0.00 41 8 -0.03 0.03 -0.06 0.00 0.00 0.01 -0.01 0.00 -0.02 42 6 -0.10 0.04 0.07 -0.02 0.01 0.01 0.06 -0.01 -0.05 43 6 0.00 0.01 -0.02 -0.03 0.02 -0.02 -0.07 0.03 -0.01 44 6 0.03 0.10 -0.04 -0.02 0.01 -0.02 -0.09 -0.11 0.02 45 6 0.02 -0.04 0.04 0.03 -0.02 0.04 0.04 0.00 0.04 46 6 -0.04 -0.04 0.03 0.01 0.03 0.00 0.09 0.15 -0.01 47 1 -0.15 0.15 0.02 -0.02 0.03 0.01 0.12 -0.07 -0.01 48 1 0.01 0.11 -0.09 -0.05 0.02 -0.03 -0.14 -0.09 0.06 49 1 -0.05 -0.10 0.05 0.02 -0.05 0.03 0.10 -0.01 0.01 50 1 0.02 -0.05 -0.02 0.02 0.10 -0.04 0.12 0.31 -0.11 51 1 -0.02 -0.04 0.02 -0.05 0.04 -0.03 -0.10 0.15 -0.09 52 8 -0.03 -0.07 0.02 0.00 -0.02 0.01 0.04 0.05 -0.01 53 8 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.01 -0.02 54 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 55 1 0.00 0.00 -0.03 0.01 0.03 0.03 0.02 0.10 0.11 56 8 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.04 57 1 -0.07 0.06 0.01 0.01 0.03 0.02 0.04 -0.01 0.00 58 6 0.07 0.02 -0.04 0.01 0.00 -0.01 -0.06 -0.05 0.01 59 8 -0.05 -0.01 -0.03 0.00 0.00 0.01 0.08 0.02 0.06 60 8 0.04 0.02 0.05 0.00 0.00 0.00 -0.07 -0.02 -0.06 61 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 62 1 0.05 0.10 -0.02 0.00 -0.01 0.00 -0.08 -0.18 0.04 63 1 0.02 -0.04 0.04 0.00 0.00 0.00 -0.03 0.06 -0.06 64 1 0.01 -0.05 0.05 0.00 -0.01 0.00 -0.02 0.06 -0.07 65 6 0.01 0.00 0.00 0.03 0.00 -0.01 0.06 0.02 -0.03 66 6 0.01 0.00 0.03 0.02 0.00 0.05 0.04 0.00 0.09 67 6 0.04 0.00 -0.02 0.05 0.00 -0.03 0.09 0.00 -0.05 68 6 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.05 -0.01 69 6 0.03 0.00 0.00 0.04 0.00 -0.01 0.10 -0.01 -0.05 70 1 0.05 -0.02 -0.03 0.08 -0.02 -0.05 0.15 -0.02 -0.10 71 1 0.06 0.01 -0.08 0.08 0.01 -0.11 0.15 0.01 -0.22 72 1 -0.01 -0.03 0.00 -0.01 -0.05 0.01 -0.03 -0.12 0.03 73 1 0.02 0.01 -0.01 0.05 0.01 -0.03 0.14 0.02 -0.08 74 1 -0.02 -0.02 0.05 -0.03 -0.03 0.07 -0.06 -0.05 0.13 75 8 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.11 0.01 0.01 76 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 77 1 0.01 -0.02 -0.02 0.02 -0.04 -0.03 0.03 -0.08 -0.07 78 8 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.03 -0.02 79 1 -0.01 0.05 -0.01 -0.02 0.08 -0.01 -0.03 0.15 -0.03 80 8 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 0.04 81 1 -0.01 0.02 0.02 -0.01 0.00 0.02 -0.03 -0.03 0.04 82 6 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.05 0.00 0.06 83 8 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.05 -0.07 84 8 0.00 0.01 0.01 0.01 0.02 0.02 0.03 0.04 0.05 85 1 0.11 0.11 -0.07 -0.02 -0.02 0.02 0.00 0.05 0.00 86 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 87 1 0.00 -0.01 0.02 0.01 -0.03 0.05 0.02 -0.09 0.14 88 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.06 0.00 89 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 0.08 -0.01 112 113 114 A A A Frequencies -- 889.8023 896.9600 905.1993 Red. masses -- 3.7624 3.9214 3.3229 Frc consts -- 1.7551 1.8588 1.6042 IR Inten -- 10.7803 0.6581 14.9604 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 -0.03 -0.01 2 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.04 -0.05 0.15 3 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.11 0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 -0.04 5 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.09 -0.07 0.04 6 1 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.19 0.03 -0.06 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.06 -0.02 8 1 -0.01 0.01 0.03 0.01 -0.01 -0.01 0.11 -0.12 -0.20 9 1 0.02 0.03 -0.02 0.00 0.00 0.00 -0.15 -0.19 0.14 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.04 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.07 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.06 13 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.06 0.02 -0.26 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 15 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 -0.07 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.09 0.02 0.01 24 6 0.02 0.02 -0.03 0.02 0.05 -0.05 0.03 0.00 0.03 25 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.09 0.11 0.02 26 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.04 -0.15 -0.01 27 6 0.00 0.00 0.00 0.00 0.01 0.01 0.05 0.08 0.15 28 1 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.11 0.06 0.04 29 1 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.34 0.23 -0.03 30 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.23 -0.14 31 1 -0.02 -0.01 0.00 -0.01 0.03 0.03 0.08 0.36 0.29 32 1 0.00 0.03 -0.04 -0.04 0.08 -0.06 0.05 -0.10 0.00 33 8 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 -0.03 -0.09 -0.06 34 8 0.03 0.00 0.02 0.03 0.01 0.04 0.03 0.00 0.01 35 8 0.00 -0.02 0.01 -0.01 -0.02 0.03 0.02 0.00 -0.02 36 1 -0.03 0.02 0.03 -0.04 0.03 0.04 0.01 0.00 0.02 37 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.06 38 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 0.04 39 6 0.00 0.00 0.01 0.00 0.01 0.01 0.02 0.02 -0.01 40 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 41 8 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.02 42 6 -0.02 0.00 0.16 -0.01 -0.01 0.02 -0.02 0.00 0.01 43 6 -0.10 -0.06 -0.10 -0.07 0.07 0.06 0.00 0.01 -0.03 44 6 0.06 -0.13 0.06 0.06 -0.06 0.06 0.00 0.01 -0.01 45 6 0.02 0.09 -0.09 0.04 0.01 -0.02 0.01 -0.02 0.02 46 6 -0.04 -0.12 0.00 -0.10 -0.09 -0.05 -0.02 0.00 -0.03 47 1 -0.11 0.00 0.10 -0.02 -0.03 0.02 -0.01 0.00 0.02 48 1 0.30 -0.21 0.25 0.14 -0.09 0.06 -0.02 0.02 -0.02 49 1 0.16 0.21 -0.10 0.16 0.11 -0.04 0.03 -0.01 0.01 50 1 -0.01 -0.37 0.08 -0.17 -0.16 0.04 -0.06 0.03 0.00 51 1 -0.23 0.13 -0.23 -0.05 0.11 0.02 -0.02 0.03 -0.04 52 8 0.05 0.11 -0.10 0.07 0.03 -0.02 0.00 -0.02 0.02 53 8 -0.03 0.02 0.04 -0.10 -0.01 -0.07 0.00 0.00 0.00 54 8 -0.01 0.04 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 55 1 -0.02 0.02 -0.04 0.00 -0.02 -0.11 0.00 0.01 0.01 56 8 -0.01 0.04 0.04 -0.01 0.03 0.03 0.00 0.00 0.00 57 1 0.07 -0.09 -0.02 0.00 -0.01 0.01 -0.03 0.02 0.00 58 6 0.08 -0.05 -0.04 0.01 -0.01 0.01 0.02 0.00 -0.01 59 8 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 60 8 0.01 0.01 0.03 0.00 0.00 0.01 0.01 0.01 0.01 61 6 0.01 0.06 -0.03 0.00 0.02 -0.01 0.00 0.00 0.00 62 1 0.05 0.14 -0.05 0.02 0.05 -0.02 0.01 0.03 -0.01 63 1 0.03 0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 64 1 0.02 0.00 0.02 0.01 0.01 0.00 0.00 -0.01 0.01 65 6 -0.04 0.01 -0.10 0.24 0.06 0.13 -0.02 0.00 -0.02 66 6 0.02 0.01 0.01 -0.05 -0.03 0.03 0.01 0.00 0.01 67 6 -0.03 -0.02 -0.01 0.15 0.02 -0.02 -0.01 -0.01 -0.01 68 6 0.04 -0.03 0.02 -0.02 -0.03 -0.04 0.01 -0.01 0.01 69 6 0.05 0.01 -0.07 -0.04 -0.05 0.05 0.01 0.01 0.00 70 1 -0.08 0.03 -0.07 0.44 0.02 -0.06 -0.02 0.00 -0.01 71 1 -0.03 -0.02 -0.02 0.17 0.08 -0.10 -0.01 -0.01 -0.02 72 1 0.03 -0.12 0.03 -0.04 0.09 0.02 0.01 -0.04 0.00 73 1 0.19 0.07 -0.12 -0.32 -0.22 0.21 0.02 0.04 -0.02 74 1 0.04 0.02 0.00 -0.17 -0.10 0.08 0.01 0.01 0.01 75 8 -0.02 0.03 0.02 -0.06 -0.06 -0.01 0.00 0.00 0.00 76 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 77 1 0.02 -0.01 -0.01 -0.02 -0.05 -0.02 0.01 0.00 0.00 78 8 0.00 0.01 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.06 0.15 -0.04 0.00 0.00 0.00 80 8 -0.02 -0.01 0.02 -0.01 0.02 0.02 0.00 0.00 0.00 81 1 0.01 -0.07 -0.05 -0.03 -0.01 0.06 0.01 -0.01 -0.02 82 6 0.01 0.01 0.07 -0.13 0.01 -0.04 0.01 0.00 0.01 83 8 -0.02 -0.06 -0.08 0.03 0.05 0.05 0.00 -0.01 -0.01 84 8 0.02 0.05 0.09 0.01 -0.04 -0.09 0.00 0.00 0.01 85 1 0.02 0.00 -0.03 0.02 -0.01 -0.02 0.01 -0.04 0.01 86 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.00 0.00 0.00 87 1 0.04 -0.12 0.18 -0.04 0.08 -0.13 0.00 -0.01 0.02 88 1 -0.01 0.09 0.00 0.01 -0.10 0.03 0.00 0.01 0.00 89 1 0.01 0.09 -0.01 -0.01 -0.08 0.01 0.00 0.01 0.00 115 116 117 A A A Frequencies -- 918.2407 925.4815 929.9656 Red. masses -- 3.5804 3.4567 3.1191 Frc consts -- 1.7786 1.7444 1.5893 IR Inten -- 51.6003 24.3885 109.7570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.06 0.03 0.02 2 6 0.00 -0.01 0.04 0.02 -0.01 0.03 -0.12 0.03 0.16 3 6 -0.01 0.00 0.01 -0.10 -0.02 0.00 0.15 0.05 0.04 4 6 0.00 0.01 -0.01 0.03 0.06 -0.03 -0.08 -0.12 0.04 5 6 0.01 -0.01 0.01 0.08 -0.06 0.03 -0.07 0.12 -0.02 6 1 -0.03 0.00 -0.01 -0.24 -0.10 0.00 0.49 0.30 -0.07 7 1 0.01 0.01 -0.01 -0.02 0.09 -0.03 -0.02 -0.15 0.04 8 1 0.01 -0.01 -0.03 0.08 -0.17 -0.10 -0.05 0.43 0.08 9 1 -0.04 -0.05 0.04 0.01 0.00 0.04 -0.23 -0.23 0.14 10 8 0.00 0.00 -0.01 -0.04 0.01 0.00 0.05 -0.12 -0.07 11 8 0.01 0.02 -0.02 0.04 0.05 -0.04 0.02 0.02 -0.03 12 8 0.00 0.01 -0.02 0.00 0.01 0.00 0.01 0.02 -0.10 13 1 0.01 0.00 -0.04 0.06 0.02 -0.18 -0.09 -0.03 0.19 14 8 0.00 0.00 0.01 0.00 0.01 0.02 0.01 -0.01 -0.03 15 1 -0.01 -0.01 -0.01 -0.02 -0.06 -0.08 0.03 0.12 0.14 16 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.06 -0.01 0.05 17 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 23 6 -0.02 0.02 0.04 -0.04 -0.08 0.16 0.01 0.00 0.04 24 6 0.00 -0.08 0.05 -0.04 -0.11 -0.04 -0.02 -0.04 -0.02 25 6 -0.01 0.01 0.03 0.03 -0.09 -0.02 -0.02 -0.01 -0.01 26 6 -0.01 -0.02 -0.01 -0.07 0.11 -0.01 -0.02 0.02 0.00 27 6 0.02 -0.01 0.02 0.12 -0.11 0.00 0.05 -0.04 0.05 28 1 -0.05 0.05 0.06 -0.21 0.02 0.11 -0.04 0.03 0.03 29 1 -0.02 0.06 -0.01 0.26 -0.20 0.02 0.03 -0.04 0.00 30 1 -0.06 -0.06 -0.05 -0.15 0.06 -0.01 -0.06 -0.01 -0.03 31 1 0.08 -0.01 -0.01 0.41 -0.33 -0.27 0.17 -0.05 -0.01 32 1 0.14 -0.18 0.05 0.04 -0.22 -0.05 0.03 -0.09 -0.02 33 8 0.00 0.04 0.00 -0.07 0.19 -0.03 -0.03 0.05 -0.01 34 8 -0.02 -0.01 -0.08 0.06 0.01 0.01 0.03 0.00 0.00 35 8 0.01 0.03 -0.04 0.00 0.03 -0.02 0.00 0.01 -0.01 36 1 0.04 -0.03 -0.03 -0.01 0.03 0.00 -0.01 0.01 0.02 37 8 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 38 1 0.00 -0.01 0.03 0.02 -0.03 0.01 -0.03 0.04 -0.04 39 6 0.00 -0.01 -0.01 0.05 0.03 -0.07 0.00 0.00 -0.01 40 8 0.01 -0.02 0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 41 8 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.01 42 6 0.00 0.08 0.07 -0.03 -0.01 0.01 -0.02 0.00 0.00 43 6 -0.02 -0.11 0.08 0.00 0.03 -0.01 0.00 0.01 0.00 44 6 -0.01 -0.02 0.02 0.01 0.00 0.00 0.01 0.00 0.00 45 6 -0.07 0.04 -0.07 0.01 0.00 0.01 0.01 0.00 0.00 46 6 0.14 -0.01 0.14 -0.05 -0.01 -0.02 -0.02 -0.01 0.00 47 1 -0.16 0.15 -0.03 -0.01 -0.02 0.02 -0.02 0.00 0.00 48 1 0.10 -0.07 0.08 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.22 -0.04 -0.04 0.05 0.02 0.00 0.02 0.00 0.00 50 1 0.34 -0.24 0.08 -0.10 0.02 0.01 -0.04 0.00 0.01 51 1 0.03 -0.20 0.15 -0.01 0.05 -0.03 0.00 0.02 -0.01 52 8 -0.04 0.08 -0.13 0.01 -0.01 0.02 0.01 0.00 0.01 53 8 0.06 0.00 0.07 -0.02 0.00 -0.01 -0.01 0.00 -0.01 54 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 56 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 57 1 0.08 -0.05 0.00 0.01 0.01 0.01 0.01 0.00 0.00 58 6 -0.01 -0.03 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 59 8 0.03 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 60 8 -0.04 -0.02 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 61 6 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 62 1 -0.03 -0.08 0.02 0.01 0.03 -0.01 0.00 0.01 0.00 63 1 -0.01 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 65 6 0.07 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.05 -0.02 -0.06 0.01 0.00 0.01 0.00 0.00 0.01 67 6 0.06 0.05 0.08 -0.01 -0.01 -0.01 0.00 0.00 -0.01 68 6 -0.07 0.06 -0.09 0.01 -0.01 0.01 0.01 -0.01 0.01 69 6 -0.03 -0.11 -0.07 0.00 0.02 0.01 0.00 0.01 0.01 70 1 0.03 0.06 0.06 0.01 -0.01 -0.01 0.00 0.00 0.00 71 1 0.01 0.09 0.17 0.00 -0.01 -0.03 0.00 -0.01 -0.02 72 1 -0.08 0.32 -0.02 0.02 -0.05 0.00 0.01 -0.03 0.00 73 1 -0.01 -0.26 0.10 -0.01 0.04 -0.01 -0.01 0.02 -0.01 74 1 -0.05 -0.04 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 75 8 -0.01 0.02 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 76 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.03 0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 78 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.07 -0.01 0.00 0.02 0.00 0.00 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 -0.08 0.04 0.18 0.02 -0.02 -0.04 0.01 -0.01 -0.02 82 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.02 0.01 -0.05 -0.02 0.04 0.00 0.00 0.01 86 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 935.7096 952.5142 959.1864 Red. masses -- 3.3174 5.9937 4.3154 Frc consts -- 1.7113 3.2039 2.3392 IR Inten -- 15.7071 82.5184 13.2340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 0.18 0.05 0.00 -0.01 0.00 2 6 0.01 -0.01 0.00 0.02 0.17 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.08 0.07 -0.05 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.07 -0.10 0.10 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.28 0.07 0.03 -0.01 0.00 0.00 6 1 -0.02 -0.01 0.00 0.04 0.13 0.00 0.00 -0.01 0.00 7 1 0.01 0.00 0.00 -0.28 0.03 0.07 0.01 0.00 0.00 8 1 0.00 -0.02 -0.01 0.30 0.09 0.02 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.33 0.33 -0.04 -0.01 -0.01 0.00 10 8 0.00 0.01 0.00 -0.23 -0.18 -0.08 0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.16 -0.03 0.03 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.03 0.07 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.04 0.01 -0.08 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 -0.03 -0.08 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.05 0.15 0.16 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 0.01 0.09 0.08 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.04 -0.11 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.06 0.02 -0.08 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.01 -0.10 0.11 -0.15 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.06 0.09 -0.06 0.00 0.00 0.00 23 6 0.00 0.01 0.00 -0.11 -0.04 0.02 0.00 -0.01 -0.01 24 6 0.01 -0.02 0.01 0.02 0.03 0.03 -0.01 0.00 -0.01 25 6 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 26 6 0.00 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.01 0.01 27 6 -0.01 0.00 0.00 -0.04 0.03 -0.08 0.01 -0.01 0.01 28 1 0.00 0.02 0.02 -0.10 -0.04 0.03 0.00 -0.02 -0.01 29 1 -0.01 0.04 0.00 -0.07 0.05 -0.01 0.01 -0.02 0.00 30 1 -0.02 -0.02 -0.02 0.07 0.01 0.03 0.00 0.01 0.00 31 1 -0.01 0.01 0.01 -0.11 -0.02 -0.08 0.01 0.00 0.00 32 1 0.07 -0.05 0.02 0.00 0.04 0.03 -0.02 0.01 -0.01 33 8 0.01 0.00 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 34 8 -0.01 0.00 -0.04 -0.02 0.00 0.00 0.02 0.02 0.01 35 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 36 1 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.02 37 8 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 38 1 0.00 -0.01 0.02 -0.05 0.03 0.04 0.00 0.00 -0.01 39 6 -0.01 -0.01 0.00 0.05 0.03 -0.03 0.01 0.00 0.00 40 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 42 6 0.01 0.08 -0.01 0.01 0.01 0.00 0.05 0.14 -0.08 43 6 -0.04 -0.02 0.14 -0.01 -0.01 0.00 -0.01 -0.05 -0.12 44 6 0.03 0.00 0.06 0.00 0.01 0.00 0.10 0.05 -0.03 45 6 -0.03 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.05 0.01 46 6 0.05 -0.07 0.08 0.02 -0.01 0.01 -0.05 -0.13 -0.02 47 1 -0.09 0.19 -0.08 0.01 0.03 -0.01 0.11 0.32 -0.08 48 1 0.17 -0.06 0.06 0.02 0.00 0.01 0.20 0.03 0.03 49 1 -0.09 -0.02 -0.04 -0.03 -0.01 0.00 -0.02 -0.05 0.02 50 1 0.16 -0.30 0.09 0.03 -0.03 0.01 -0.03 -0.37 0.06 51 1 0.10 -0.16 0.23 -0.01 -0.02 0.01 -0.12 0.07 -0.20 52 8 0.00 0.05 -0.07 0.00 0.00 -0.01 0.00 -0.05 0.07 53 8 -0.05 0.01 -0.11 0.00 0.00 0.00 -0.01 0.01 0.01 54 8 0.01 -0.02 -0.06 0.00 0.00 0.00 -0.01 0.01 0.06 55 1 0.00 -0.05 -0.12 0.00 0.00 -0.01 -0.03 -0.06 -0.10 56 8 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.03 0.02 57 1 0.05 -0.02 0.01 0.00 0.00 0.00 -0.03 0.06 0.03 58 6 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.12 0.12 -0.03 59 8 0.05 0.04 0.02 0.01 0.01 0.00 0.13 0.13 0.02 60 8 -0.04 -0.02 -0.03 -0.01 -0.01 0.00 -0.05 -0.05 -0.04 61 6 -0.01 -0.05 0.03 0.00 -0.01 0.01 -0.04 -0.20 0.09 62 1 -0.05 -0.12 0.04 -0.01 -0.02 0.01 -0.10 -0.29 0.11 63 1 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.06 -0.09 -0.01 64 1 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.07 0.00 65 6 -0.05 -0.04 0.06 0.00 0.00 0.00 0.02 0.06 -0.14 66 6 0.05 0.02 0.08 0.00 0.00 0.00 -0.03 -0.02 -0.01 67 6 -0.07 -0.06 -0.10 0.00 0.00 0.00 0.04 0.01 0.01 68 6 0.10 -0.07 0.11 0.00 0.00 0.00 0.00 -0.02 -0.02 69 6 0.01 0.14 0.07 0.00 0.00 0.00 -0.06 -0.01 0.05 70 1 -0.01 -0.11 0.05 0.00 0.00 0.00 0.08 0.11 -0.24 71 1 -0.02 -0.11 -0.20 0.00 0.00 0.00 0.02 0.04 0.05 72 1 0.11 -0.39 0.04 0.00 0.00 0.00 0.00 0.08 0.00 73 1 -0.04 0.33 -0.14 0.00 0.00 0.00 -0.17 -0.14 0.18 74 1 0.04 0.03 0.09 0.00 0.00 0.00 -0.05 0.00 0.01 75 8 0.01 -0.03 -0.05 0.00 0.00 0.00 0.03 -0.05 0.01 76 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 77 1 0.03 -0.04 -0.05 0.00 0.00 0.00 -0.01 0.02 0.01 78 8 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 79 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.02 0.04 -0.01 80 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 0.09 0.07 -0.18 0.00 0.01 0.01 -0.02 0.07 0.05 82 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.05 0.03 83 8 0.01 0.01 0.04 0.00 0.00 0.00 -0.02 0.00 -0.08 84 8 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.02 0.02 0.07 85 1 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.01 86 6 -0.01 0.04 -0.03 0.00 0.00 0.00 0.01 -0.06 0.04 87 1 -0.01 0.06 -0.07 0.00 0.00 0.00 0.03 -0.11 0.14 88 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.03 89 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 121 122 123 A A A Frequencies -- 975.2036 993.2455 994.8167 Red. masses -- 3.9562 3.8371 4.0310 Frc consts -- 2.2168 2.2303 2.3504 IR Inten -- 7.1738 23.2591 75.8293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.02 -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 -0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 7 1 0.00 0.00 0.00 -0.04 0.02 0.00 0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 9 1 -0.01 0.00 0.00 0.03 0.03 0.02 -0.01 -0.01 0.00 10 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 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 0.06 0.22 0.12 -0.02 -0.06 -0.03 24 6 -0.02 0.01 0.00 0.09 0.01 -0.10 -0.02 0.00 0.03 25 6 -0.01 -0.01 -0.02 0.11 0.06 0.09 -0.03 -0.02 -0.02 26 6 0.01 0.01 0.01 -0.08 -0.07 -0.06 0.02 0.02 0.02 27 6 0.01 0.00 0.00 -0.04 -0.05 -0.01 0.01 0.01 0.01 28 1 -0.01 -0.03 -0.03 0.03 0.43 0.34 -0.01 -0.13 -0.10 29 1 0.00 -0.02 -0.01 0.22 0.00 0.12 -0.07 0.00 -0.03 30 1 0.01 0.01 0.01 -0.16 -0.12 -0.10 0.04 0.03 0.03 31 1 0.01 0.01 0.01 0.06 -0.20 -0.16 -0.02 0.06 0.05 32 1 -0.04 0.02 0.00 0.01 0.01 -0.12 0.02 -0.01 0.04 33 8 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.01 0.01 34 8 0.02 0.01 0.02 -0.08 0.01 0.00 0.02 0.00 -0.01 35 8 0.00 0.00 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 36 1 -0.03 0.03 0.03 0.04 0.02 -0.23 -0.01 0.00 0.07 37 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.00 0.00 -0.02 -0.02 -0.03 0.22 0.01 0.01 -0.06 39 6 0.01 0.01 0.00 -0.12 -0.05 0.05 0.04 0.02 -0.02 40 8 -0.01 0.01 0.00 0.10 -0.09 0.01 -0.03 0.03 0.00 41 8 0.00 0.00 0.01 -0.05 0.01 -0.08 0.02 0.00 0.02 42 6 0.01 0.05 -0.01 0.06 -0.05 -0.09 -0.02 0.01 0.01 43 6 -0.08 0.01 -0.08 -0.02 0.01 -0.01 -0.02 0.01 0.05 44 6 0.04 -0.01 -0.04 0.03 -0.01 -0.01 -0.01 0.01 0.02 45 6 0.04 -0.02 0.02 -0.01 0.04 -0.02 0.01 -0.01 0.00 46 6 -0.03 -0.07 -0.04 -0.07 0.00 0.07 0.01 0.00 -0.01 47 1 0.05 0.11 0.00 0.07 -0.03 -0.08 -0.03 0.01 0.01 48 1 0.11 -0.03 0.02 0.13 -0.05 0.03 -0.03 0.01 0.00 49 1 0.07 0.01 0.02 -0.01 0.03 -0.03 0.01 -0.01 0.00 50 1 -0.03 -0.15 0.00 -0.15 0.05 0.12 0.03 0.00 -0.02 51 1 -0.26 0.20 -0.21 -0.04 0.10 -0.08 0.05 -0.05 0.08 52 8 0.01 -0.03 0.03 0.02 0.01 0.04 0.01 0.01 -0.01 53 8 0.00 -0.01 0.04 0.00 -0.01 -0.01 -0.02 -0.01 -0.05 54 8 -0.01 0.02 0.06 0.00 0.01 0.02 0.01 -0.01 -0.03 55 1 -0.01 0.04 0.01 -0.01 -0.01 -0.03 0.01 0.01 -0.02 56 8 -0.01 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 57 1 -0.01 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 58 6 -0.03 0.05 -0.03 -0.04 0.02 0.04 0.01 -0.01 0.00 59 8 0.05 0.07 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 60 8 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 61 6 -0.02 -0.09 0.04 0.00 0.01 0.00 0.00 0.01 0.00 62 1 -0.03 -0.11 0.04 0.00 0.01 0.00 0.00 0.01 0.00 63 1 -0.02 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 64 1 -0.03 -0.04 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 65 6 0.02 -0.11 0.17 0.02 0.00 -0.01 0.05 0.01 -0.07 66 6 0.06 0.05 -0.01 0.06 0.07 0.00 0.22 0.23 0.02 67 6 -0.05 0.03 0.04 -0.04 0.03 0.04 -0.14 0.12 0.14 68 6 -0.05 0.04 -0.01 -0.03 0.00 -0.01 -0.09 -0.03 -0.01 69 6 0.15 -0.06 -0.12 0.00 -0.01 0.01 -0.02 -0.02 0.08 70 1 -0.09 -0.15 0.33 0.09 -0.05 -0.06 0.33 -0.16 -0.28 71 1 -0.04 0.00 0.04 -0.03 0.02 0.03 -0.11 0.09 0.10 72 1 -0.06 -0.01 0.00 -0.01 0.00 -0.03 -0.04 -0.04 -0.09 73 1 0.42 0.10 -0.28 -0.01 -0.04 0.04 -0.13 -0.14 0.20 74 1 0.11 0.00 -0.07 0.08 0.04 -0.03 0.29 0.14 -0.09 75 8 -0.09 0.13 0.02 -0.04 -0.01 -0.01 -0.13 -0.07 -0.03 76 8 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.02 -0.08 -0.05 77 1 0.01 -0.01 0.00 0.01 0.02 0.02 0.03 0.06 0.05 78 8 0.01 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.05 0.04 79 1 0.04 -0.12 0.02 0.05 -0.12 0.03 0.19 -0.42 0.09 80 8 0.02 -0.01 -0.02 0.02 0.00 -0.02 0.06 0.00 -0.07 81 1 -0.02 -0.02 0.07 0.01 -0.01 0.00 0.02 0.04 0.03 82 6 -0.03 -0.08 -0.02 0.00 0.00 0.00 0.00 0.03 0.01 83 8 0.03 -0.02 0.12 0.00 0.00 0.00 -0.01 0.00 -0.03 84 8 -0.02 -0.02 -0.09 0.00 0.00 0.00 0.01 0.00 0.03 85 1 0.00 -0.01 0.00 0.05 0.05 0.02 -0.01 -0.02 0.00 86 6 -0.02 0.11 -0.09 0.00 0.00 0.00 0.00 -0.02 0.01 87 1 -0.04 0.16 -0.19 0.00 0.00 0.01 0.01 -0.05 0.06 88 1 -0.01 -0.01 -0.06 0.00 0.01 0.00 0.00 0.01 0.01 89 1 -0.01 -0.01 -0.06 0.00 0.01 0.00 0.01 0.01 0.01 124 125 126 A A A Frequencies -- 1012.7663 1017.1117 1018.7346 Red. masses -- 3.8231 4.3902 3.9811 Frc consts -- 2.3104 2.6759 2.4343 IR Inten -- 35.4690 41.8955 49.8170 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.12 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 -0.05 0.18 0.06 -0.01 0.01 0.00 -0.02 0.02 0.00 3 6 0.07 -0.14 -0.08 0.00 -0.01 0.00 0.01 -0.01 -0.01 4 6 -0.10 0.08 -0.12 0.00 0.00 -0.01 0.00 0.01 -0.02 5 6 0.06 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.19 -0.06 -0.06 0.01 0.00 0.00 0.04 0.00 -0.01 7 1 -0.38 0.25 -0.15 -0.01 0.01 -0.01 -0.03 0.02 -0.02 8 1 0.11 0.27 -0.06 0.00 0.01 0.00 0.00 0.03 0.00 9 1 0.04 0.42 0.07 0.00 0.02 0.00 -0.01 0.04 0.00 10 8 -0.07 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.04 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 12 8 0.01 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.03 0.01 0.21 0.00 0.00 0.01 0.00 0.00 0.02 14 8 0.02 0.03 0.09 0.00 0.00 0.01 0.00 0.01 0.01 15 1 -0.06 -0.18 -0.19 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 16 6 -0.01 -0.13 -0.08 0.00 0.00 0.00 0.00 -0.02 -0.01 17 8 -0.07 0.11 -0.07 0.00 0.00 0.00 -0.01 0.01 -0.01 18 8 0.00 0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.08 -0.04 0.11 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.09 -0.12 0.16 0.00 0.00 0.00 0.01 -0.01 0.02 22 1 0.08 -0.09 0.08 0.00 0.00 0.00 0.01 -0.01 0.01 23 6 -0.01 0.01 -0.04 -0.01 -0.04 -0.03 -0.02 -0.10 -0.06 24 6 -0.01 0.02 0.01 0.03 -0.01 0.00 0.10 -0.03 0.00 25 6 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.05 -0.02 0.00 26 6 0.01 0.02 0.00 -0.01 0.01 0.01 -0.02 0.02 0.02 27 6 -0.04 -0.04 0.00 0.00 0.01 0.01 0.01 0.04 0.02 28 1 -0.02 0.03 -0.03 0.00 -0.09 -0.08 0.01 -0.24 -0.19 29 1 0.03 -0.01 -0.01 -0.05 0.01 -0.01 -0.14 0.03 -0.02 30 1 0.03 0.04 0.01 0.00 0.01 0.01 -0.01 0.03 0.03 31 1 -0.07 -0.06 0.01 -0.02 0.05 0.05 -0.05 0.13 0.10 32 1 -0.04 0.08 0.03 0.13 -0.03 0.02 0.31 -0.10 0.03 33 8 0.01 -0.02 0.02 0.01 0.02 0.02 0.01 0.04 0.03 34 8 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.03 -0.02 -0.11 35 8 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.02 -0.02 36 1 -0.01 0.01 0.01 0.02 -0.03 0.01 0.05 -0.07 0.03 37 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 38 1 -0.04 0.04 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.03 39 6 -0.01 0.00 0.01 0.02 0.01 -0.01 0.06 0.02 -0.03 40 8 0.00 0.00 0.00 -0.02 0.02 0.00 -0.05 0.04 -0.01 41 8 0.01 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 0.03 42 6 -0.01 0.01 0.02 0.02 -0.04 -0.07 0.07 -0.08 -0.16 43 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.04 -0.02 -0.01 44 6 -0.01 0.01 0.00 0.03 -0.01 -0.03 0.07 -0.01 -0.02 45 6 0.01 -0.01 0.01 -0.02 0.02 0.00 -0.06 0.06 -0.02 46 6 0.02 0.00 -0.02 -0.06 0.01 0.09 -0.13 0.02 0.22 47 1 0.00 0.00 0.02 0.01 0.01 -0.07 0.03 0.06 -0.19 48 1 -0.04 0.01 -0.01 0.15 -0.05 0.02 0.32 -0.09 0.06 49 1 0.01 0.00 0.01 -0.08 -0.04 0.00 -0.19 -0.08 -0.02 50 1 0.04 -0.02 -0.03 -0.11 0.09 0.09 -0.23 0.17 0.24 51 1 0.01 -0.03 0.02 -0.10 0.13 -0.11 -0.04 0.15 -0.13 52 8 0.00 0.00 -0.01 0.03 0.02 0.04 0.05 0.04 0.07 53 8 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.00 54 8 0.00 0.00 -0.01 -0.01 0.02 0.04 -0.01 0.02 0.04 55 1 0.00 0.01 0.01 -0.01 0.00 -0.02 -0.02 -0.03 -0.07 56 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 57 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.05 -0.03 -0.04 58 6 0.01 0.00 -0.01 -0.02 0.01 0.03 -0.06 0.01 0.09 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.07 0.01 60 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 61 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.07 -0.02 62 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.05 -0.02 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.05 -0.03 65 6 0.00 0.00 0.00 -0.03 -0.03 0.15 0.02 0.02 -0.05 66 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.02 -0.01 -0.01 67 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.01 -0.01 0.00 68 6 0.00 0.00 0.00 0.00 0.03 0.04 0.01 -0.01 -0.02 69 6 0.00 0.00 0.00 0.03 -0.01 -0.07 -0.03 0.00 0.00 70 1 0.00 0.00 0.00 -0.14 -0.30 0.45 0.05 0.12 -0.16 71 1 0.00 0.00 0.00 -0.01 -0.04 -0.07 0.00 0.00 0.02 72 1 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 0.03 -0.01 73 1 0.00 0.00 0.00 0.19 0.14 -0.21 -0.06 -0.06 0.07 74 1 0.00 0.00 0.00 0.04 0.02 0.01 -0.02 -0.01 0.00 75 8 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.02 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 79 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 80 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 81 1 0.00 0.00 0.01 0.03 -0.01 -0.04 0.01 -0.03 -0.03 82 6 0.00 0.00 0.00 -0.04 0.17 -0.08 0.01 -0.07 0.03 83 8 0.00 0.00 0.00 -0.03 0.17 -0.17 0.01 -0.07 0.07 84 8 0.00 0.00 0.00 -0.01 -0.04 -0.05 0.00 0.02 0.02 85 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.03 0.00 -0.01 86 6 0.00 0.00 0.00 0.05 -0.20 0.22 -0.02 0.08 -0.09 87 1 0.00 0.00 0.00 -0.01 -0.09 0.02 0.00 0.04 -0.02 88 1 0.00 0.00 0.00 0.06 -0.22 0.17 -0.02 0.09 -0.07 89 1 0.00 0.00 0.00 -0.01 -0.19 0.16 0.00 0.08 -0.06 127 128 129 A A A Frequencies -- 1040.3386 1047.1417 1049.4574 Red. masses -- 4.7795 5.1390 4.7218 Frc consts -- 3.0477 3.3200 3.0640 IR Inten -- 825.9077 231.3280 64.9773 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.05 -0.03 0.01 0.03 -0.01 0.01 2 6 -0.01 -0.04 -0.04 0.13 -0.11 0.01 0.03 -0.04 -0.02 3 6 0.04 0.03 -0.02 0.05 0.10 0.11 0.03 0.03 0.01 4 6 0.01 0.01 0.05 -0.04 0.07 0.22 -0.01 0.02 0.08 5 6 0.00 0.04 0.00 0.10 0.02 -0.01 0.03 0.02 0.00 6 1 0.07 0.05 -0.02 -0.20 0.01 -0.01 -0.03 0.02 -0.03 7 1 0.07 -0.02 0.06 -0.03 0.07 0.23 0.02 0.02 0.10 8 1 0.01 0.17 0.06 0.12 0.17 0.10 0.04 0.10 0.05 9 1 -0.05 0.01 -0.04 -0.01 -0.17 0.01 0.01 -0.01 -0.02 10 8 -0.05 0.02 0.01 -0.17 0.05 0.02 -0.06 0.02 0.01 11 8 -0.08 -0.12 0.07 -0.03 0.04 -0.06 -0.04 -0.05 0.03 12 8 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 -0.01 13 1 -0.03 -0.02 0.09 -0.09 0.03 0.18 -0.03 0.00 0.10 14 8 0.00 -0.01 -0.04 -0.02 -0.06 -0.18 0.00 -0.02 -0.06 15 1 0.03 0.04 0.04 0.10 0.16 0.11 0.04 0.06 0.05 16 6 0.00 -0.08 -0.04 0.01 -0.11 -0.07 0.01 -0.06 -0.04 17 8 -0.04 0.05 -0.05 -0.07 0.08 -0.07 -0.04 0.04 -0.04 18 8 0.01 0.02 0.02 0.02 0.02 0.03 0.01 0.01 0.02 19 6 0.04 -0.03 0.06 0.07 -0.04 0.09 0.04 -0.02 0.05 20 1 0.01 -0.02 0.00 0.00 -0.03 0.00 0.01 -0.02 0.00 21 1 0.03 -0.05 0.07 0.06 -0.09 0.11 0.03 -0.04 0.06 22 1 0.04 -0.05 0.05 0.06 -0.07 0.07 0.03 -0.04 0.04 23 6 0.03 -0.04 0.19 0.01 -0.03 -0.11 0.01 -0.01 0.06 24 6 0.21 0.04 0.03 0.03 0.01 0.02 -0.09 -0.05 -0.04 25 6 -0.07 -0.02 0.03 0.08 -0.03 -0.01 -0.02 0.04 0.03 26 6 0.05 0.00 -0.06 -0.12 0.01 0.03 0.05 -0.05 -0.01 27 6 0.12 0.18 -0.07 -0.03 -0.06 0.09 0.00 0.08 -0.05 28 1 0.07 -0.15 0.07 -0.04 -0.05 -0.18 0.10 -0.05 0.09 29 1 -0.49 0.13 -0.02 0.32 -0.11 0.02 -0.08 0.04 0.03 30 1 0.21 0.12 0.08 -0.25 -0.07 -0.04 0.07 -0.04 0.01 31 1 0.21 -0.02 -0.23 -0.10 0.07 0.20 -0.02 0.09 -0.03 32 1 0.05 -0.25 -0.10 -0.02 0.12 0.05 0.04 -0.11 -0.03 33 8 -0.11 0.00 -0.15 0.01 0.01 0.05 0.03 0.03 0.01 34 8 -0.12 0.01 0.07 -0.03 0.00 0.02 0.05 -0.01 -0.06 35 8 0.01 0.02 -0.04 -0.01 0.00 0.02 0.01 0.00 -0.02 36 1 0.06 -0.10 0.00 0.01 0.01 -0.07 -0.03 0.06 0.03 37 8 -0.02 -0.01 0.06 0.02 0.01 -0.07 -0.01 0.01 0.00 38 1 -0.01 0.01 -0.04 0.02 -0.03 0.15 0.00 -0.01 0.02 39 6 0.02 0.03 -0.04 0.01 -0.02 0.01 0.00 0.01 -0.02 40 8 0.01 -0.02 0.01 -0.03 0.03 -0.01 0.01 0.00 0.01 41 8 -0.01 -0.01 0.00 0.02 0.00 0.02 -0.01 0.00 -0.01 42 6 0.08 0.02 0.04 0.05 0.04 0.03 -0.17 -0.16 -0.06 43 6 0.05 0.00 -0.03 0.00 -0.03 -0.01 0.04 0.11 0.04 44 6 0.04 -0.01 0.00 0.02 0.02 0.00 -0.10 -0.09 0.01 45 6 -0.04 -0.01 -0.01 -0.02 -0.01 0.03 0.11 0.08 -0.09 46 6 0.02 0.03 -0.07 -0.01 0.02 -0.04 0.05 -0.07 0.13 47 1 0.10 -0.03 0.05 0.09 0.05 0.05 -0.32 -0.23 -0.13 48 1 0.01 0.00 0.03 0.02 0.02 0.01 -0.15 -0.07 -0.06 49 1 -0.04 0.03 0.00 -0.02 0.01 0.03 0.18 0.06 -0.13 50 1 -0.02 -0.04 0.00 0.02 -0.02 -0.04 0.02 0.05 0.10 51 1 -0.02 -0.07 0.03 -0.02 -0.08 0.03 0.10 0.23 -0.06 52 8 -0.04 -0.02 -0.03 -0.01 0.00 -0.02 0.02 0.01 0.06 53 8 -0.04 0.02 0.00 -0.01 0.01 0.00 0.03 -0.03 -0.02 54 8 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 55 1 -0.01 -0.06 -0.09 0.00 -0.02 -0.04 0.02 0.11 0.19 56 8 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.02 0.04 0.04 57 1 -0.09 0.10 0.03 -0.03 0.06 0.02 0.13 -0.24 -0.09 58 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.04 0.04 -0.02 59 8 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 0.15 -0.08 60 8 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.05 0.03 0.03 61 6 0.00 0.00 0.00 0.02 0.03 -0.01 -0.07 -0.15 0.03 62 1 -0.01 -0.02 0.00 -0.02 -0.03 0.00 0.06 0.10 -0.01 63 1 0.00 0.01 -0.01 0.00 0.04 -0.02 0.01 -0.16 0.06 64 1 0.00 0.01 -0.01 0.01 0.03 -0.03 -0.03 -0.13 0.11 65 6 0.01 -0.01 0.01 0.00 0.00 0.01 -0.03 0.00 -0.02 66 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 68 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 69 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 70 1 0.01 -0.03 0.03 0.00 -0.01 0.02 -0.02 0.04 -0.05 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 72 1 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.02 73 1 0.00 0.03 -0.03 0.01 0.01 -0.01 -0.01 -0.03 0.05 74 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 75 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 80 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 81 1 0.00 0.02 0.01 0.00 0.01 0.01 0.00 -0.06 -0.01 82 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 83 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 85 1 0.01 0.06 -0.02 -0.01 0.02 -0.02 -0.01 -0.07 0.04 86 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 88 1 0.00 -0.01 0.01 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 0.00 0.01 0.00 130 131 132 A A A Frequencies -- 1058.4645 1060.8873 1063.9942 Red. masses -- 5.4986 4.5009 4.0497 Frc consts -- 3.6296 2.9846 2.7012 IR Inten -- 65.5605 358.0061 57.6692 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 0.02 0.00 0.00 2 6 0.00 0.00 0.02 0.02 0.00 0.03 0.00 -0.02 -0.01 3 6 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.01 0.02 -0.06 4 6 -0.01 -0.02 -0.06 -0.02 -0.04 -0.11 0.00 -0.03 -0.05 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 6 1 0.05 0.01 0.02 0.10 0.03 0.02 0.09 0.05 -0.02 7 1 0.00 -0.03 -0.06 0.01 -0.07 -0.11 0.09 -0.08 -0.03 8 1 -0.01 0.02 -0.01 0.01 0.08 0.00 0.01 0.15 0.03 9 1 -0.02 -0.01 0.02 0.03 0.02 0.03 0.03 0.04 0.00 10 8 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.00 0.00 11 8 0.00 0.02 -0.02 -0.01 0.01 -0.02 -0.04 -0.07 0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.05 13 1 0.02 0.00 -0.06 0.03 0.00 -0.08 0.02 0.01 -0.01 14 8 0.00 0.01 0.04 0.01 0.03 0.08 0.00 0.01 0.04 15 1 -0.02 -0.03 -0.02 -0.03 -0.05 -0.02 0.00 0.00 0.02 16 6 0.00 0.02 0.01 -0.01 0.04 0.02 0.00 -0.01 -0.01 17 8 0.02 -0.02 0.03 0.03 -0.03 0.04 0.00 0.01 -0.01 18 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 19 6 -0.02 0.01 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.01 20 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 21 1 -0.01 0.01 -0.02 -0.01 0.02 -0.03 0.02 -0.01 0.01 22 1 -0.02 0.02 -0.02 -0.03 0.03 -0.03 0.00 0.00 0.00 23 6 0.01 -0.05 -0.04 0.03 -0.09 -0.04 0.03 -0.06 0.08 24 6 0.19 0.05 0.04 0.12 0.00 0.01 -0.12 -0.05 -0.07 25 6 0.06 -0.06 0.01 0.09 -0.04 0.06 0.08 0.03 0.07 26 6 -0.12 0.02 0.00 -0.17 -0.04 0.02 -0.08 -0.13 -0.02 27 6 0.01 -0.01 0.06 -0.03 0.03 0.06 0.00 0.18 -0.03 28 1 -0.04 -0.12 -0.18 0.07 -0.24 -0.19 0.22 -0.23 0.05 29 1 0.10 -0.06 0.01 0.29 -0.10 0.07 0.21 -0.09 0.12 30 1 -0.17 0.00 0.00 -0.30 -0.11 -0.02 -0.18 -0.18 -0.02 31 1 0.02 0.02 0.07 -0.09 0.18 0.17 -0.02 0.27 0.04 32 1 0.02 0.04 0.00 0.06 -0.04 -0.01 -0.11 -0.10 -0.09 33 8 -0.04 0.00 -0.03 -0.01 0.04 0.02 0.02 0.05 0.01 34 8 -0.12 0.01 0.06 -0.12 0.00 0.02 0.08 0.01 0.01 35 8 0.00 0.01 0.01 0.01 0.02 -0.02 0.01 0.00 -0.01 36 1 0.06 -0.06 -0.11 0.04 0.01 -0.11 0.00 0.09 -0.16 37 8 0.02 0.00 -0.04 0.03 0.02 -0.09 0.01 0.03 -0.06 38 1 -0.01 -0.01 0.12 -0.01 -0.02 0.27 -0.02 -0.02 0.29 39 6 0.03 0.00 -0.01 0.04 0.01 -0.02 0.02 0.02 -0.04 40 8 -0.02 0.02 -0.01 -0.03 0.03 0.00 0.00 0.01 0.01 41 8 0.02 0.00 0.02 0.02 0.00 0.02 -0.02 -0.01 0.00 42 6 -0.01 -0.15 0.07 0.05 -0.01 0.02 0.01 0.08 -0.01 43 6 -0.17 -0.10 0.10 0.20 0.13 -0.08 -0.13 -0.04 0.04 44 6 -0.06 0.10 0.01 -0.01 -0.11 0.04 -0.04 0.08 0.03 45 6 0.02 0.07 0.09 0.01 0.03 -0.09 0.05 0.01 0.07 46 6 -0.04 -0.01 -0.08 0.06 0.00 0.04 -0.06 -0.05 -0.04 47 1 0.12 -0.36 0.19 -0.07 -0.09 -0.04 0.08 0.23 0.01 48 1 0.10 0.04 0.03 -0.18 -0.05 -0.02 0.02 0.05 0.00 49 1 -0.06 0.06 0.11 0.18 0.13 -0.13 0.13 0.04 0.05 50 1 -0.14 0.25 -0.10 0.10 -0.15 0.08 -0.03 -0.10 -0.05 51 1 0.01 -0.16 0.13 0.07 0.06 -0.01 -0.06 -0.05 0.04 52 8 0.11 0.11 -0.02 -0.12 -0.09 -0.03 0.04 0.02 0.00 53 8 0.09 -0.03 -0.02 -0.12 0.03 -0.01 0.02 -0.02 -0.06 54 8 0.01 -0.04 -0.07 0.00 0.02 0.02 0.01 -0.03 -0.05 55 1 0.05 0.09 0.15 -0.02 -0.04 -0.04 0.03 0.08 0.12 56 8 0.02 -0.06 -0.06 -0.02 0.02 0.03 0.00 -0.02 -0.02 57 1 -0.09 0.13 0.02 0.07 -0.11 -0.03 0.03 0.05 0.02 58 6 0.04 0.01 -0.04 0.00 0.02 -0.02 -0.02 -0.01 0.02 59 8 0.02 0.19 -0.10 0.01 0.02 -0.01 -0.01 -0.08 0.04 60 8 0.02 0.01 0.02 0.01 0.00 0.01 -0.02 -0.01 -0.02 61 6 -0.07 -0.18 0.04 -0.01 -0.02 0.01 0.03 0.07 -0.02 62 1 0.06 0.08 0.00 0.00 -0.01 0.01 -0.03 -0.05 0.00 63 1 0.00 -0.16 0.05 0.00 -0.03 0.01 0.00 0.08 -0.03 64 1 -0.04 -0.12 0.10 0.00 -0.03 0.01 0.02 0.07 -0.05 65 6 -0.04 0.01 -0.01 0.02 -0.02 0.00 -0.07 -0.04 -0.02 66 6 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.04 -0.04 -0.02 67 6 0.00 0.01 0.00 0.02 0.01 0.01 0.03 0.04 0.02 68 6 0.01 0.01 -0.04 -0.05 -0.01 0.03 -0.06 0.02 -0.03 69 6 0.00 0.01 0.00 0.04 -0.01 0.04 0.09 -0.02 0.08 70 1 -0.04 0.03 -0.03 0.01 -0.02 0.01 -0.08 0.04 -0.05 71 1 -0.01 0.01 0.02 0.02 0.00 -0.01 0.04 0.03 0.03 72 1 0.00 -0.01 -0.02 -0.04 -0.02 0.02 -0.08 -0.07 0.00 73 1 0.03 -0.05 0.07 0.01 0.06 -0.04 0.15 -0.03 0.09 74 1 -0.03 0.00 0.01 0.01 -0.01 -0.02 -0.05 -0.02 0.00 75 8 0.02 -0.01 0.00 -0.01 0.02 0.01 0.03 0.03 0.02 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 77 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 -0.01 -0.01 -0.01 0.02 -0.02 0.01 0.01 -0.04 0.01 80 8 -0.02 0.00 0.01 0.03 0.00 -0.02 0.02 0.00 -0.02 81 1 -0.02 0.00 0.03 0.00 -0.02 0.03 -0.05 -0.02 0.13 82 6 0.02 -0.01 0.00 0.00 0.02 -0.01 0.04 0.00 -0.01 83 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 84 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 85 1 -0.02 0.08 -0.02 -0.03 0.06 -0.02 0.01 -0.07 0.02 86 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 87 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 88 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 89 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 133 134 135 A A A Frequencies -- 1065.0947 1079.6682 1093.0686 Red. masses -- 4.4492 4.2477 3.1044 Frc consts -- 2.9738 2.9173 2.1853 IR Inten -- 46.7065 102.5796 69.6918 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 -0.12 0.18 0.08 -0.01 0.00 -0.01 3 6 0.01 0.01 -0.04 -0.04 -0.14 -0.10 0.00 0.00 0.02 4 6 -0.01 -0.02 -0.04 0.12 0.11 0.24 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.10 0.00 -0.01 0.00 0.00 0.00 6 1 0.06 0.03 -0.02 -0.28 -0.21 -0.22 0.02 0.01 0.03 7 1 0.05 -0.06 -0.02 0.06 0.22 0.31 -0.04 0.02 -0.02 8 1 0.01 0.10 0.02 -0.13 -0.42 -0.12 0.00 -0.03 -0.01 9 1 0.03 0.03 0.00 -0.04 0.29 0.09 -0.02 -0.02 -0.01 10 8 -0.02 0.00 0.00 0.17 -0.06 -0.06 0.01 0.00 0.00 11 8 -0.03 -0.04 0.02 0.03 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.03 -0.02 0.02 0.06 0.00 0.00 -0.02 13 1 0.01 0.01 0.00 0.01 0.00 -0.04 -0.01 0.00 0.01 14 8 0.00 0.01 0.03 -0.01 -0.06 -0.17 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.03 0.13 0.06 0.00 -0.01 -0.02 16 6 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.01 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 0.03 -0.04 0.05 0.01 -0.03 0.01 -0.01 0.00 0.00 24 6 -0.12 -0.04 -0.06 0.01 -0.01 -0.02 0.05 0.01 0.02 25 6 0.06 0.02 0.06 0.03 0.00 0.04 0.01 -0.01 -0.02 26 6 -0.06 -0.10 0.00 -0.05 -0.04 -0.02 -0.01 0.02 -0.03 27 6 -0.02 0.11 -0.02 -0.02 0.05 0.01 0.02 0.01 0.01 28 1 0.16 -0.15 0.04 0.07 -0.11 -0.04 -0.02 -0.02 -0.03 29 1 0.20 -0.07 0.10 0.09 -0.04 0.05 -0.06 0.01 -0.02 30 1 -0.13 -0.14 -0.02 -0.10 -0.06 -0.02 0.00 0.02 -0.02 31 1 -0.05 0.20 0.05 -0.02 0.09 0.03 0.03 -0.03 -0.01 32 1 -0.10 -0.06 -0.06 0.00 -0.03 -0.03 0.01 0.02 0.01 33 8 0.02 0.04 0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 34 8 0.06 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.00 35 8 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 36 1 0.03 0.02 -0.11 0.02 0.01 -0.07 -0.01 0.03 -0.04 37 8 0.01 0.02 -0.05 0.01 0.00 -0.02 -0.01 -0.01 0.02 38 1 -0.01 -0.02 0.21 -0.05 0.03 0.10 -0.01 0.00 -0.01 39 6 0.01 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 40 8 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 41 8 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 42 6 -0.03 -0.02 0.04 0.02 0.00 0.02 0.02 0.05 -0.04 43 6 0.06 -0.06 -0.03 0.02 0.00 -0.01 0.05 -0.03 -0.05 44 6 0.06 0.00 -0.06 0.00 0.00 0.01 -0.17 0.04 0.04 45 6 -0.09 -0.04 0.02 -0.01 0.02 0.01 0.13 0.17 0.09 46 6 0.01 0.06 -0.05 -0.01 0.00 -0.01 -0.02 -0.14 0.04 47 1 0.03 -0.17 0.10 0.04 -0.05 0.04 -0.05 0.29 -0.12 48 1 0.04 0.01 0.00 -0.01 0.01 0.01 -0.21 0.06 -0.07 49 1 -0.22 -0.08 0.06 0.03 0.04 0.00 0.40 0.30 0.02 50 1 0.02 0.12 -0.08 -0.01 -0.01 0.00 0.04 -0.27 0.05 51 1 0.03 -0.05 -0.03 0.01 -0.04 0.02 0.09 -0.07 -0.03 52 8 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.02 53 8 0.05 0.03 0.12 -0.02 0.01 0.00 0.03 0.01 0.07 54 8 0.00 0.02 0.05 0.00 0.00 -0.01 0.01 -0.04 -0.07 55 1 -0.03 -0.09 -0.14 0.00 0.00 0.00 0.07 0.18 0.39 56 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.06 57 1 0.00 0.06 0.04 0.01 0.01 0.00 0.02 -0.07 -0.07 58 6 0.03 -0.01 -0.03 0.00 0.00 -0.01 -0.04 0.02 0.03 59 8 0.00 0.04 -0.02 0.00 0.01 0.00 0.00 -0.04 0.02 60 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 61 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 0.02 0.03 0.00 62 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.02 -0.04 0.01 63 1 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.01 0.04 -0.02 64 1 -0.01 -0.03 0.02 0.00 -0.01 0.00 0.01 0.03 -0.03 65 6 0.11 0.08 0.03 0.01 0.00 0.00 0.05 0.01 0.01 66 6 0.07 0.09 0.05 0.00 0.00 0.00 0.04 0.03 0.03 67 6 -0.07 -0.07 -0.04 0.00 0.00 0.00 -0.04 -0.05 -0.03 68 6 0.14 -0.02 0.03 0.00 0.00 0.01 0.07 0.02 0.01 69 6 -0.18 0.04 -0.17 0.00 0.00 0.00 -0.08 -0.01 -0.07 70 1 0.12 -0.07 0.11 0.00 -0.01 0.00 0.04 -0.05 0.07 71 1 -0.08 -0.05 -0.04 0.00 0.00 0.00 -0.05 -0.04 -0.01 72 1 0.17 0.13 -0.01 0.00 0.00 0.01 0.09 0.18 0.00 73 1 -0.24 0.01 -0.13 0.00 0.01 -0.01 -0.08 -0.02 -0.04 74 1 0.09 0.05 0.02 0.00 0.00 0.00 0.07 0.03 0.00 75 8 -0.05 -0.07 -0.04 0.00 0.00 0.00 -0.03 -0.01 -0.01 76 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 78 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 79 1 -0.03 0.09 -0.02 0.00 0.00 0.00 -0.02 0.06 -0.01 80 8 -0.06 -0.01 0.05 0.00 0.00 0.00 -0.03 -0.01 0.02 81 1 0.09 0.06 -0.23 0.00 0.00 0.00 0.04 0.05 -0.12 82 6 -0.08 -0.01 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 83 8 0.02 -0.03 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 84 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 85 1 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 86 6 -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1094.7406 1096.6394 1104.2195 Red. masses -- 4.7497 2.5571 4.4887 Frc consts -- 3.3538 1.8119 3.2246 IR Inten -- 54.0157 25.4689 42.1299 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.02 0.06 0.02 0.00 0.00 0.00 2 6 0.01 0.00 0.05 0.00 -0.05 0.04 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.08 -0.08 0.00 -0.14 0.00 0.00 0.00 4 6 0.05 -0.03 0.00 0.10 -0.10 -0.04 0.00 0.00 0.00 5 6 -0.03 0.04 -0.01 -0.04 0.10 -0.02 0.00 0.00 0.00 6 1 -0.10 -0.06 -0.08 -0.17 -0.08 -0.08 0.00 0.00 0.00 7 1 0.26 -0.13 0.07 0.59 -0.36 0.08 0.01 -0.01 0.00 8 1 -0.02 0.13 0.03 -0.02 0.34 0.08 0.00 0.00 0.00 9 1 0.00 0.07 0.05 0.02 0.03 0.04 0.00 0.00 0.00 10 8 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 11 8 -0.01 0.01 -0.02 0.01 0.03 -0.02 0.00 0.00 0.00 12 8 -0.01 0.00 0.06 -0.02 0.00 0.10 0.00 0.00 0.00 13 1 0.05 0.01 -0.13 0.11 0.01 -0.30 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 15 1 0.01 0.06 0.09 0.03 0.11 0.18 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 -0.06 0.03 -0.09 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 19 6 0.01 -0.01 0.01 0.05 -0.05 0.06 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.05 -0.04 0.09 0.00 0.00 0.01 21 1 0.00 0.01 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 23 6 0.00 -0.01 -0.01 -0.04 0.03 -0.04 0.00 0.00 0.00 24 6 0.09 0.06 0.09 -0.01 0.00 0.01 -0.01 -0.01 -0.02 25 6 0.06 -0.04 -0.02 0.00 0.01 -0.05 -0.01 0.01 0.00 26 6 -0.07 0.01 0.00 0.02 0.02 0.01 0.01 0.00 0.00 27 6 0.02 -0.01 0.03 0.03 -0.04 0.00 0.00 -0.01 0.00 28 1 -0.06 -0.02 -0.09 -0.11 0.11 0.00 0.00 0.01 0.01 29 1 0.12 -0.01 -0.05 0.03 0.01 -0.05 -0.02 0.00 0.01 30 1 -0.09 0.01 0.01 -0.04 -0.02 -0.03 0.01 0.00 0.00 31 1 0.07 -0.03 -0.01 0.06 -0.03 -0.01 -0.01 0.00 0.00 32 1 -0.08 0.06 0.06 0.02 0.08 0.05 0.03 -0.01 -0.01 33 8 -0.04 -0.02 -0.05 0.01 -0.01 0.02 0.01 0.00 0.01 34 8 -0.09 0.01 0.05 0.02 0.00 -0.02 0.01 0.00 -0.01 35 8 -0.01 0.00 0.02 -0.01 -0.01 0.03 0.00 0.00 0.00 36 1 -0.01 0.01 0.01 -0.01 -0.01 0.03 -0.01 0.01 0.01 37 8 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 38 1 -0.01 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.02 39 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 40 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.12 0.05 -0.14 0.03 -0.01 0.03 0.03 0.00 0.02 43 6 -0.12 0.02 0.09 0.03 -0.01 -0.02 0.04 0.00 -0.02 44 6 -0.01 -0.04 -0.11 0.00 0.01 0.02 -0.02 0.00 0.00 45 6 0.13 -0.12 -0.13 -0.02 0.04 0.03 0.01 0.03 0.01 46 6 0.14 -0.04 -0.06 -0.03 0.01 0.03 -0.03 -0.01 0.02 47 1 -0.20 0.30 -0.22 0.03 -0.05 0.03 0.03 -0.02 0.02 48 1 -0.16 0.01 -0.11 0.03 0.00 0.02 -0.05 0.02 -0.03 49 1 0.03 -0.17 -0.10 0.00 0.04 0.02 0.08 0.06 0.00 50 1 0.20 -0.12 -0.07 -0.04 0.03 0.03 -0.04 -0.02 0.04 51 1 -0.08 0.24 -0.09 0.03 -0.06 0.02 0.02 -0.02 -0.01 52 8 0.04 0.01 0.06 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 53 8 0.13 -0.05 -0.01 -0.03 0.01 0.01 -0.03 -0.01 0.02 54 8 -0.03 0.04 0.06 0.01 -0.01 -0.02 0.00 0.00 0.00 55 1 -0.03 0.04 0.05 0.01 0.00 0.01 0.01 0.03 0.04 56 8 -0.05 0.09 0.10 0.01 -0.02 -0.02 0.00 -0.01 -0.01 57 1 0.03 -0.05 0.03 -0.01 0.00 -0.02 0.01 -0.03 -0.02 58 6 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 0.01 0.00 59 8 -0.01 -0.08 0.03 0.00 0.02 -0.01 0.01 0.01 0.00 60 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.02 0.07 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 62 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 63 1 0.01 0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 64 1 0.02 0.04 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 65 6 -0.05 0.05 0.01 0.02 -0.01 0.00 -0.13 0.14 0.11 66 6 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.08 -0.07 67 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.12 -0.03 0.19 68 6 0.06 0.02 -0.06 -0.01 0.00 0.02 0.02 -0.18 -0.18 69 6 -0.03 0.02 -0.04 0.00 -0.01 0.01 0.10 0.19 -0.08 70 1 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.15 -0.04 0.23 71 1 -0.03 0.02 0.05 0.01 -0.01 -0.01 0.09 0.05 0.23 72 1 0.06 0.06 -0.06 -0.01 0.00 0.02 -0.02 -0.41 -0.15 73 1 -0.08 -0.10 0.09 0.01 0.02 -0.03 0.00 0.05 0.06 74 1 0.00 0.02 0.02 0.00 0.00 0.00 -0.26 0.05 0.09 75 8 0.01 -0.05 -0.02 0.00 0.01 0.00 0.05 -0.15 -0.03 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 77 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.19 0.19 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.09 -0.03 79 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.17 -0.34 0.04 80 8 -0.05 -0.01 0.04 0.01 0.00 -0.01 -0.06 -0.01 0.06 81 1 0.00 0.03 -0.04 0.00 -0.01 0.00 -0.10 0.02 0.14 82 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 83 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 0.00 0.11 -0.04 0.00 -0.02 0.01 0.00 -0.02 0.01 86 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 88 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 89 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 139 140 141 A A A Frequencies -- 1106.7394 1109.8128 1114.5175 Red. masses -- 3.9768 3.0546 4.8696 Frc consts -- 2.8699 2.2167 3.5638 IR Inten -- 11.9520 19.0510 102.6708 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 0.03 -0.03 0.00 -0.09 0.11 0.01 2 6 0.10 -0.03 0.11 0.02 -0.01 0.03 -0.04 0.03 -0.07 3 6 0.02 0.01 -0.15 0.01 0.00 -0.04 -0.05 0.00 0.10 4 6 -0.04 0.03 0.03 -0.01 0.02 0.01 0.04 -0.06 -0.04 5 6 0.03 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.04 0.01 6 1 -0.23 -0.06 -0.29 -0.06 -0.02 -0.09 0.12 0.02 0.24 7 1 0.21 -0.07 0.13 0.05 -0.01 0.04 -0.10 -0.01 -0.09 8 1 0.05 0.23 0.05 0.01 0.07 0.01 -0.04 -0.19 -0.04 9 1 0.09 0.14 0.13 0.00 0.04 0.04 0.09 -0.10 -0.07 10 8 -0.06 0.01 -0.02 -0.02 0.00 -0.01 0.04 -0.01 0.01 11 8 -0.06 0.03 -0.07 -0.03 0.00 -0.02 0.10 0.05 0.00 12 8 0.00 0.01 0.09 0.00 0.00 0.02 0.00 -0.01 -0.05 13 1 -0.01 0.03 0.15 -0.01 0.01 0.05 0.04 0.00 -0.21 14 8 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.02 15 1 0.04 0.06 0.07 0.01 0.01 0.01 -0.03 -0.01 0.00 16 6 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.01 0.03 17 8 0.08 -0.03 0.11 0.03 -0.01 0.05 -0.10 0.04 -0.15 18 8 -0.04 0.00 -0.04 -0.02 0.00 -0.01 0.05 -0.01 0.05 19 6 -0.06 0.06 -0.07 -0.02 0.03 -0.03 0.07 -0.09 0.09 20 1 -0.05 0.05 -0.10 -0.03 0.02 -0.05 0.11 -0.08 0.18 21 1 0.06 -0.06 0.05 0.02 -0.03 0.02 -0.07 0.11 -0.09 22 1 -0.04 -0.01 -0.05 -0.01 -0.01 -0.01 0.04 0.05 0.03 23 6 0.11 -0.02 0.02 0.01 0.00 0.01 0.08 -0.04 0.03 24 6 0.01 0.00 -0.06 -0.02 0.02 0.04 0.02 0.01 -0.10 25 6 -0.15 -0.03 0.10 0.03 0.00 -0.03 -0.13 -0.06 0.19 26 6 0.05 0.01 0.17 0.00 0.01 -0.02 -0.01 -0.02 0.13 27 6 -0.09 -0.10 -0.02 0.00 0.00 0.02 -0.13 -0.08 -0.01 28 1 0.09 0.07 0.11 0.00 -0.01 -0.01 0.12 -0.02 0.10 29 1 -0.24 0.02 0.07 -0.01 0.02 -0.03 -0.14 -0.09 0.20 30 1 0.30 0.15 0.20 0.01 0.02 0.00 0.21 0.10 0.14 31 1 -0.08 -0.04 0.01 0.02 -0.01 0.00 -0.19 -0.01 0.06 32 1 0.08 -0.18 -0.11 -0.14 0.05 0.02 0.02 -0.17 -0.15 33 8 -0.01 0.02 0.00 -0.02 -0.01 -0.03 0.00 0.02 0.02 34 8 0.00 -0.01 0.02 0.02 0.02 0.02 -0.03 0.00 0.07 35 8 0.04 0.04 -0.09 -0.01 -0.01 0.02 0.06 0.06 -0.13 36 1 0.02 -0.06 0.16 0.02 -0.04 -0.05 0.07 -0.06 0.05 37 8 0.03 0.03 -0.08 -0.01 -0.01 0.01 0.04 0.03 -0.07 38 1 0.06 0.01 -0.10 0.00 -0.01 0.01 0.03 0.03 -0.05 39 6 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 40 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 42 6 0.02 0.01 0.01 -0.11 0.01 -0.06 -0.04 0.02 -0.02 43 6 -0.01 -0.02 -0.01 0.04 0.08 0.03 -0.02 0.06 0.02 44 6 -0.02 0.03 0.02 0.04 -0.09 -0.04 0.01 -0.03 -0.01 45 6 0.03 0.00 0.00 -0.13 0.15 0.15 -0.03 0.04 0.06 46 6 -0.03 -0.01 0.00 0.10 -0.09 -0.05 0.05 -0.05 -0.06 47 1 0.05 0.03 0.02 -0.23 0.04 -0.13 -0.05 0.04 -0.03 48 1 -0.08 0.05 0.02 0.44 -0.22 -0.05 0.10 -0.06 -0.03 49 1 0.11 0.03 -0.02 -0.39 0.14 0.25 -0.06 0.11 0.09 50 1 -0.07 -0.01 0.03 0.25 -0.13 -0.16 0.09 -0.12 -0.07 51 1 0.00 -0.05 0.01 0.02 0.23 -0.07 -0.04 0.11 -0.02 52 8 0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.02 0.01 53 8 0.00 0.00 0.01 0.00 -0.01 -0.03 0.03 -0.02 -0.02 54 8 0.00 -0.02 -0.02 0.01 0.04 0.04 0.00 0.01 0.01 55 1 0.01 0.02 0.05 0.00 0.02 -0.02 0.00 0.01 0.00 56 8 0.00 0.00 0.00 0.04 -0.09 -0.11 0.01 -0.03 -0.04 57 1 -0.02 -0.01 -0.01 -0.08 0.18 0.02 -0.03 0.09 0.02 58 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 60 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 62 1 -0.01 -0.01 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 63 1 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 64 1 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 65 6 0.01 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 66 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 67 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.04 -0.02 68 6 0.01 0.01 0.00 -0.02 -0.02 0.00 0.03 0.02 -0.03 69 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 -0.01 0.00 70 1 0.00 -0.01 0.01 0.00 0.03 -0.03 -0.01 0.01 0.00 71 1 -0.01 0.00 0.00 0.02 0.02 -0.01 -0.03 0.07 0.01 72 1 0.01 0.03 0.00 -0.02 -0.06 -0.01 0.03 0.01 -0.05 73 1 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.03 -0.07 0.06 74 1 0.01 0.00 0.00 -0.03 -0.01 0.00 0.03 -0.02 -0.01 75 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 77 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.03 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 79 1 0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 80 8 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 81 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 82 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.01 0.03 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1119.4371 1133.7000 1134.8344 Red. masses -- 4.2176 3.8345 3.9355 Frc consts -- 3.1140 2.9038 2.9862 IR Inten -- 153.0945 8.8356 14.5963 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 -0.02 0.00 -0.02 -0.03 -0.01 -0.02 3 6 0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.02 4 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.02 0.00 -0.04 0.12 0.07 -0.01 0.09 0.06 -0.04 7 1 0.03 -0.01 0.01 -0.12 0.08 0.00 -0.08 0.06 0.01 8 1 0.01 0.04 0.01 -0.01 -0.11 -0.02 0.00 -0.07 -0.01 9 1 -0.02 0.01 0.01 -0.01 -0.03 -0.02 -0.03 -0.03 -0.02 10 8 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.01 11 8 -0.01 -0.01 0.00 -0.01 -0.03 0.04 -0.02 -0.04 0.05 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.01 0.00 0.03 -0.01 -0.01 0.04 -0.02 -0.01 0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 16 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 17 8 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.01 18 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 20 1 -0.02 0.01 -0.03 0.03 -0.01 0.02 0.01 0.00 -0.01 21 1 0.01 -0.02 0.02 0.03 0.01 0.01 0.03 -0.01 0.02 22 1 0.00 -0.01 0.00 -0.01 0.02 -0.04 -0.01 0.01 -0.03 23 6 -0.02 0.01 -0.01 -0.09 0.05 0.01 -0.12 0.06 -0.02 24 6 -0.01 -0.02 0.00 0.02 0.03 0.05 0.02 -0.01 0.01 25 6 0.01 0.02 -0.03 -0.04 -0.02 -0.05 -0.05 0.00 -0.05 26 6 0.01 0.01 -0.03 -0.05 -0.06 0.23 -0.02 -0.05 0.18 27 6 0.02 0.01 0.00 0.10 -0.01 -0.13 0.12 0.00 -0.13 28 1 -0.02 0.01 -0.01 -0.15 0.13 0.05 -0.17 0.16 0.05 29 1 0.00 0.02 -0.03 0.28 0.01 -0.11 0.22 0.00 -0.08 30 1 -0.03 -0.02 -0.04 -0.22 -0.14 0.23 -0.23 -0.16 0.16 31 1 0.02 0.01 0.00 0.21 0.04 -0.16 0.20 0.06 -0.14 32 1 0.03 0.02 0.02 0.01 0.11 0.09 0.08 0.11 0.06 33 8 0.01 0.00 0.01 0.00 -0.03 -0.02 0.02 -0.01 0.02 34 8 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 35 8 -0.01 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 0.01 36 1 -0.01 0.01 -0.02 -0.01 -0.06 0.19 -0.01 -0.05 0.16 37 8 -0.01 -0.01 0.02 0.04 0.06 -0.11 0.03 0.05 -0.08 38 1 -0.01 0.00 -0.01 0.02 0.06 -0.04 0.02 0.05 -0.07 39 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 40 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.07 0.01 0.06 -0.06 -0.02 -0.06 0.07 0.02 0.06 43 6 0.00 0.08 -0.01 0.08 -0.13 -0.05 -0.07 0.15 0.05 44 6 0.02 -0.03 0.01 -0.03 0.05 0.01 0.02 -0.06 0.00 45 6 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.03 46 6 -0.04 0.03 0.03 0.04 -0.03 -0.01 -0.03 0.02 0.02 47 1 0.10 -0.07 0.08 -0.12 0.08 -0.10 0.10 -0.06 0.09 48 1 -0.05 0.00 -0.02 0.04 0.02 0.06 0.01 -0.05 -0.07 49 1 0.10 0.07 -0.02 -0.11 -0.09 0.01 0.08 0.11 0.02 50 1 -0.04 -0.03 0.06 0.02 0.07 -0.04 -0.02 -0.07 0.05 51 1 -0.07 0.02 0.04 0.15 -0.09 -0.07 -0.16 0.12 0.08 52 8 -0.05 -0.05 -0.03 0.06 0.06 0.04 -0.07 -0.07 -0.04 53 8 0.00 -0.01 -0.03 -0.09 0.05 0.05 0.09 -0.05 -0.06 54 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.01 55 1 -0.01 -0.04 -0.08 0.02 0.04 0.09 -0.01 -0.03 -0.07 56 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.02 57 1 0.01 0.00 0.00 -0.03 -0.04 -0.03 -0.02 0.03 0.00 58 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 59 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 60 8 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 61 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 62 1 -0.01 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.03 0.01 63 1 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 64 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 65 6 -0.06 0.05 0.03 0.03 0.01 0.01 -0.04 -0.02 -0.01 66 6 0.00 -0.07 0.08 -0.04 -0.04 0.01 0.05 0.04 -0.01 67 6 -0.08 0.26 -0.10 0.01 0.15 -0.02 -0.01 -0.17 0.02 68 6 0.13 0.06 -0.16 -0.04 -0.08 0.02 0.05 0.10 -0.04 69 6 0.07 -0.02 -0.01 -0.01 0.02 -0.03 0.01 -0.03 0.04 70 1 -0.09 -0.01 0.10 -0.04 0.01 0.09 0.04 -0.02 -0.10 71 1 -0.15 0.43 0.08 0.03 0.19 -0.06 -0.04 -0.21 0.08 72 1 0.17 -0.11 -0.27 -0.03 -0.32 -0.05 0.04 0.37 0.04 73 1 -0.10 -0.30 0.26 0.00 0.08 -0.09 0.00 -0.11 0.12 74 1 0.16 -0.13 -0.06 -0.02 -0.09 -0.03 0.03 0.10 0.03 75 8 0.01 -0.05 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 76 8 -0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 77 1 0.13 -0.17 -0.19 0.04 -0.06 -0.06 -0.04 0.06 0.06 78 8 0.09 -0.16 0.06 0.03 -0.06 0.03 -0.03 0.06 -0.03 79 1 -0.06 0.13 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 80 8 -0.12 -0.02 0.10 0.02 0.01 -0.02 -0.03 -0.02 0.03 81 1 -0.05 0.01 -0.04 -0.02 -0.04 0.05 0.02 0.04 -0.07 82 6 0.01 0.02 -0.01 -0.02 0.01 0.00 0.02 -0.01 0.00 83 8 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 85 1 0.01 -0.03 0.01 0.00 0.02 -0.01 0.02 -0.04 0.00 86 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 87 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 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 0.00 145 146 147 A A A Frequencies -- 1144.3518 1145.9766 1152.2885 Red. masses -- 4.3883 3.7635 2.8396 Frc consts -- 3.3858 2.9120 2.2214 IR Inten -- 172.0895 79.0858 9.3538 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.06 -0.05 0.00 0.05 -0.03 0.01 2 6 -0.02 0.01 -0.02 -0.04 0.04 -0.04 0.01 0.12 -0.02 3 6 -0.01 -0.01 0.03 -0.03 -0.04 0.09 -0.06 -0.07 0.17 4 6 0.03 0.00 0.00 0.08 -0.01 0.01 0.12 -0.03 0.00 5 6 -0.01 0.01 0.00 -0.03 0.04 -0.01 -0.04 0.06 0.00 6 1 -0.05 -0.04 0.04 -0.11 -0.14 0.19 -0.13 -0.24 0.41 7 1 0.09 -0.05 0.00 0.20 -0.12 -0.03 0.16 -0.13 -0.08 8 1 0.00 0.15 0.04 -0.01 0.34 0.08 -0.02 0.37 0.08 9 1 -0.06 0.03 -0.02 -0.09 0.12 -0.03 0.11 0.27 0.00 10 8 -0.02 0.01 0.00 -0.04 0.00 0.00 -0.03 -0.02 -0.02 11 8 0.00 -0.02 0.02 0.01 -0.03 0.03 0.02 -0.01 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 -0.01 -0.09 13 1 0.00 0.00 -0.02 0.02 0.00 -0.14 0.06 0.01 -0.31 14 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 15 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.04 -0.01 -0.01 16 6 -0.01 -0.02 -0.02 -0.02 -0.05 -0.05 -0.02 -0.05 -0.04 17 8 0.02 0.00 0.04 0.04 -0.01 0.07 0.03 -0.01 0.05 18 8 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 19 6 -0.01 0.03 -0.01 -0.02 0.06 -0.03 -0.01 0.05 -0.01 20 1 -0.05 0.03 -0.09 -0.11 0.06 -0.19 -0.09 0.05 -0.15 21 1 0.04 -0.07 0.07 0.08 -0.15 0.15 0.09 -0.13 0.14 22 1 0.00 -0.05 0.01 0.01 -0.10 0.02 0.00 -0.08 0.00 23 6 -0.09 0.03 -0.06 -0.14 0.05 -0.10 0.08 -0.03 0.07 24 6 0.01 0.00 -0.06 -0.01 0.03 -0.07 -0.01 0.00 0.05 25 6 -0.04 -0.04 0.09 -0.05 -0.09 0.17 0.02 0.04 -0.09 26 6 0.00 0.02 -0.03 -0.01 0.02 -0.07 -0.01 -0.04 0.09 27 6 0.07 0.01 -0.02 0.11 0.03 -0.02 -0.07 -0.01 -0.02 28 1 -0.11 0.09 0.00 -0.18 0.14 -0.01 0.12 -0.09 0.03 29 1 -0.04 -0.12 0.14 -0.02 -0.23 0.26 0.03 0.14 -0.15 30 1 -0.01 -0.01 -0.08 0.02 0.02 -0.13 0.03 0.01 0.18 31 1 0.07 0.00 -0.03 0.11 -0.02 -0.05 -0.10 -0.04 -0.03 32 1 0.06 0.07 -0.03 0.01 0.17 -0.01 -0.02 -0.08 0.02 33 8 0.04 0.00 0.07 0.06 -0.02 0.09 -0.03 0.00 -0.07 34 8 -0.01 -0.01 0.01 -0.02 -0.01 0.03 0.03 0.00 -0.03 35 8 0.02 0.02 -0.05 0.04 0.04 -0.10 -0.02 -0.01 0.05 36 1 0.01 0.03 -0.02 0.04 0.01 -0.05 -0.02 -0.02 0.05 37 8 0.00 -0.01 0.02 0.00 -0.02 0.03 0.01 0.02 -0.05 38 1 0.00 -0.01 0.02 -0.01 -0.03 0.10 0.00 0.02 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 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 42 6 0.07 0.03 0.06 -0.06 -0.01 -0.04 0.02 0.00 0.02 43 6 -0.04 0.03 0.08 0.02 -0.02 -0.05 0.00 0.00 0.01 44 6 -0.02 -0.07 -0.14 0.01 0.04 0.08 0.00 -0.01 -0.02 45 6 0.07 0.02 0.03 -0.04 -0.02 -0.01 0.01 0.01 0.00 46 6 -0.05 -0.01 0.00 0.06 -0.01 -0.04 -0.03 0.01 0.03 47 1 0.12 -0.05 0.10 -0.08 0.03 -0.06 0.02 -0.01 0.02 48 1 -0.09 -0.03 -0.25 0.05 0.02 0.15 0.00 -0.01 -0.04 49 1 0.10 0.12 0.04 -0.06 -0.04 -0.01 0.00 0.00 0.00 50 1 -0.06 -0.08 0.04 0.06 -0.01 -0.04 -0.03 0.03 0.02 51 1 -0.08 -0.02 0.12 0.04 0.03 -0.09 0.00 -0.02 0.03 52 8 -0.04 -0.03 -0.05 0.03 0.02 0.03 -0.01 0.00 -0.01 53 8 0.10 -0.02 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 54 8 -0.02 0.05 0.06 0.01 -0.03 -0.03 0.00 0.01 0.01 55 1 -0.02 0.06 0.11 0.01 -0.03 -0.06 0.00 0.01 0.02 56 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 57 1 -0.01 0.02 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 58 6 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 61 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 -0.05 0.01 0.01 0.03 -0.01 0.00 -0.01 0.00 63 1 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 64 1 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 65 6 -0.02 0.16 0.01 0.02 -0.07 -0.01 -0.01 0.01 0.00 66 6 -0.09 0.03 0.03 0.03 -0.02 -0.02 0.00 0.00 0.00 67 6 0.01 0.11 -0.06 0.00 -0.03 0.03 0.00 0.00 0.00 68 6 -0.13 -0.06 0.17 0.05 0.01 -0.07 0.00 0.01 0.01 69 6 -0.05 -0.02 -0.08 0.01 0.02 0.03 0.00 -0.01 0.00 70 1 -0.06 0.20 0.02 0.02 -0.08 0.00 0.00 0.01 0.00 71 1 0.08 0.01 -0.21 -0.02 0.01 0.08 0.00 -0.01 0.00 72 1 -0.17 -0.19 0.21 0.07 0.03 -0.09 -0.01 0.02 0.02 73 1 -0.09 0.13 -0.23 0.05 -0.03 0.08 -0.01 -0.01 0.00 74 1 -0.19 -0.04 0.06 0.07 0.01 -0.03 -0.01 0.00 0.01 75 8 0.03 -0.10 -0.02 -0.01 0.04 0.01 0.00 -0.01 0.00 76 8 0.04 -0.04 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 77 1 -0.02 0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 78 8 0.03 -0.05 0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 79 1 -0.07 0.13 -0.01 0.03 -0.06 0.01 -0.01 0.01 0.00 80 8 0.11 0.02 -0.09 -0.04 -0.01 0.04 0.00 0.00 0.00 81 1 -0.02 0.00 0.16 0.01 -0.01 -0.06 0.00 0.00 0.01 82 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 83 8 0.01 -0.05 0.03 0.00 0.02 -0.01 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 -0.06 0.00 0.03 -0.07 0.00 -0.02 0.03 0.01 86 6 -0.01 0.02 -0.04 0.00 -0.01 0.02 0.00 0.00 0.00 87 1 0.01 -0.03 0.05 -0.01 0.01 -0.02 0.00 0.00 0.01 88 1 -0.01 0.05 -0.03 0.01 -0.02 0.01 0.00 0.00 0.00 89 1 0.01 0.03 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1157.0706 1163.3993 1175.4184 Red. masses -- 3.9888 3.9486 3.3848 Frc consts -- 3.1464 3.1488 2.7553 IR Inten -- 250.6883 142.5291 122.8230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 -0.01 -0.01 0.01 0.07 0.01 0.05 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.07 0.05 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.08 -0.03 9 1 0.01 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.03 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.19 -0.08 0.13 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.12 0.06 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.15 -0.23 23 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 24 6 0.00 0.01 0.03 0.01 -0.02 0.00 -0.12 0.20 0.14 25 6 0.02 0.00 -0.02 0.00 0.02 -0.02 0.06 -0.14 0.10 26 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.10 0.00 -0.01 27 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.02 0.04 28 1 0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.06 0.04 -0.05 29 1 0.02 0.03 -0.04 0.00 0.04 -0.04 -0.10 -0.12 0.11 30 1 -0.01 0.00 0.01 -0.03 -0.02 0.01 0.35 0.26 0.12 31 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.22 -0.20 -0.17 32 1 -0.01 0.01 0.02 0.02 -0.03 0.00 -0.11 0.28 0.16 33 8 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.05 -0.10 -0.12 34 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.11 -0.01 -0.09 35 8 -0.01 0.00 0.01 0.00 -0.01 0.01 0.02 0.04 -0.06 36 1 0.01 -0.04 0.00 0.00 -0.02 0.00 0.04 0.04 -0.10 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 38 1 0.00 0.00 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.28 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.05 -0.03 -0.04 0.02 0.00 0.01 0.04 -0.01 0.03 43 6 -0.08 0.10 -0.12 -0.09 0.12 0.00 0.00 0.03 0.00 44 6 0.03 0.11 0.28 0.02 0.01 0.08 0.00 -0.01 0.00 45 6 -0.12 -0.02 -0.03 -0.04 0.00 0.00 0.00 0.01 0.00 46 6 0.06 0.03 0.00 0.01 0.02 0.01 -0.04 0.02 0.08 47 1 -0.07 0.07 -0.07 0.04 0.02 0.02 0.01 0.00 0.02 48 1 -0.05 0.12 0.46 -0.14 0.06 0.08 0.01 -0.01 -0.01 49 1 0.12 -0.02 -0.13 0.18 0.10 -0.05 0.00 -0.07 -0.03 50 1 0.12 -0.05 -0.01 0.06 -0.12 0.03 -0.07 0.05 0.08 51 1 -0.20 0.24 -0.21 -0.13 0.15 -0.03 -0.02 -0.01 0.03 52 8 -0.01 -0.03 0.04 -0.05 -0.06 0.00 -0.02 -0.01 -0.01 53 8 0.06 -0.03 0.02 0.17 -0.05 0.03 0.01 -0.01 0.00 54 8 0.04 -0.09 -0.12 0.01 -0.02 -0.03 0.00 0.00 0.00 55 1 0.02 -0.14 -0.30 -0.01 -0.10 -0.15 0.00 -0.01 -0.01 56 8 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 57 1 0.04 0.01 0.02 0.01 0.03 0.02 0.03 -0.08 -0.04 58 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 59 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 60 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 63 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 65 6 -0.05 0.13 0.03 0.10 -0.12 -0.06 0.00 0.00 0.00 66 6 -0.06 0.07 0.04 0.00 -0.08 -0.05 0.00 0.00 0.00 67 6 -0.01 0.01 -0.05 0.04 0.10 0.07 0.00 0.00 0.00 68 6 -0.05 0.04 0.07 -0.01 -0.17 -0.02 0.00 -0.01 0.00 69 6 0.03 -0.06 -0.05 -0.19 0.11 -0.06 -0.01 0.00 0.00 70 1 -0.10 0.10 0.10 0.04 -0.03 -0.05 0.00 0.00 -0.01 71 1 0.01 -0.07 -0.09 0.10 0.14 -0.08 0.01 0.00 -0.01 72 1 -0.07 0.12 0.12 0.05 -0.49 -0.19 0.00 -0.02 -0.01 73 1 0.09 -0.05 -0.05 -0.08 0.27 -0.22 -0.01 0.01 -0.01 74 1 -0.18 0.07 0.11 0.04 -0.13 -0.10 -0.01 0.00 0.00 75 8 0.02 -0.09 -0.02 -0.02 0.10 0.04 0.00 0.00 0.00 76 8 0.05 -0.06 -0.02 -0.02 0.04 0.01 0.00 0.00 0.00 77 1 -0.04 0.05 0.08 0.02 -0.03 -0.05 0.00 0.00 0.00 78 8 0.01 -0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 79 1 -0.09 0.16 -0.03 0.12 -0.24 0.05 0.01 -0.01 0.00 80 8 0.04 0.00 -0.03 0.00 0.02 -0.01 0.00 0.00 0.00 81 1 0.01 -0.02 0.03 0.03 0.02 -0.04 0.00 0.01 0.00 82 6 0.00 0.04 -0.01 -0.03 -0.09 0.04 0.00 -0.01 0.00 83 8 0.00 -0.05 0.03 0.00 0.07 -0.03 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 85 1 0.00 0.02 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 86 6 -0.01 0.01 -0.03 0.01 -0.01 0.04 0.00 0.00 0.00 87 1 0.02 -0.04 0.06 -0.01 0.06 -0.10 0.00 0.00 -0.01 88 1 -0.01 0.02 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 89 1 0.01 0.02 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1181.4368 1183.4778 1184.3376 Red. masses -- 1.6948 1.2759 1.2719 Frc consts -- 1.3938 1.0529 1.0511 IR Inten -- 80.1912 0.6543 0.6260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.04 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.08 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.12 -0.14 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.08 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.09 0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.44 0.17 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.28 -0.13 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.24 -0.34 0.54 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.05 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 8 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 51 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.04 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.06 -0.09 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.11 0.19 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.51 0.27 64 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.12 0.66 -0.07 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.06 0.00 0.02 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.13 0.00 -0.03 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.28 0.02 0.06 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.06 -0.39 0.54 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.26 0.40 -0.46 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1185.8798 1197.1546 1201.9060 Red. masses -- 2.0113 2.7450 1.4380 Frc consts -- 1.6665 2.3179 1.2239 IR Inten -- 165.5503 60.5239 56.7331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.02 2 6 -0.14 -0.06 -0.09 0.00 0.00 0.00 0.07 -0.01 0.04 3 6 0.01 0.01 -0.04 0.00 0.00 0.00 -0.03 0.00 -0.04 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.04 0.02 6 1 -0.01 0.07 -0.16 0.01 0.01 0.00 0.39 0.15 0.16 7 1 0.10 -0.04 0.03 -0.01 0.01 0.00 -0.21 0.22 0.10 8 1 0.01 0.06 0.04 0.00 -0.01 0.00 -0.04 -0.28 -0.07 9 1 -0.23 -0.18 -0.10 0.00 -0.01 0.00 0.19 -0.06 0.04 10 8 -0.01 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.00 11 8 0.13 0.04 0.04 0.00 0.00 0.00 -0.05 0.00 -0.03 12 8 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 0.02 13 1 -0.02 -0.01 0.11 0.00 0.00 -0.01 0.10 0.00 -0.34 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.02 -0.04 -0.05 0.00 0.00 0.00 0.02 0.12 0.16 16 6 0.01 -0.05 -0.05 0.00 0.00 0.00 0.00 -0.06 -0.04 17 8 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 6 -0.09 0.04 0.06 0.00 0.00 0.00 -0.01 0.07 0.04 20 1 0.21 -0.06 -0.13 0.00 0.00 -0.01 -0.11 0.05 -0.32 21 1 0.44 -0.19 0.37 0.01 -0.01 0.01 0.20 -0.26 0.32 22 1 -0.20 0.09 -0.51 0.00 -0.01 -0.01 -0.01 -0.17 -0.10 23 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 25 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 26 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 27 6 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 28 1 0.04 -0.06 -0.01 0.00 0.00 0.00 -0.02 0.04 0.01 29 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 31 1 -0.09 -0.05 0.03 0.00 0.00 0.00 0.02 0.02 0.01 32 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 33 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 38 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.03 0.00 0.05 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.07 0.06 -0.03 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 64 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.03 0.10 0.04 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.16 -0.15 -0.07 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.05 -0.03 0.05 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.04 0.01 -0.04 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.04 0.00 0.04 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.04 0.03 0.05 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.16 0.14 0.28 0.00 0.00 -0.01 73 1 0.00 0.00 0.00 -0.09 -0.05 0.02 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.47 -0.36 -0.39 -0.01 0.01 0.01 75 8 0.00 0.00 0.00 -0.02 -0.07 -0.03 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.11 0.16 0.07 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.11 -0.22 -0.29 0.00 0.00 0.00 78 8 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.07 -0.12 0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.05 -0.02 0.15 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 85 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.02 -0.07 0.09 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1210.2568 1219.8600 1222.7848 Red. masses -- 1.6865 1.4437 1.2652 Frc consts -- 1.4554 1.2658 1.1146 IR Inten -- 21.6865 1.9465 44.5712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 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 0.01 0.01 0.00 0.01 0.01 29 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 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 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 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 -0.01 0.00 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 43 6 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 45 6 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 0.01 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.00 0.03 0.11 -0.02 0.01 0.01 0.00 48 1 -0.01 0.00 -0.01 -0.06 0.02 -0.03 -0.03 0.01 -0.01 49 1 0.00 0.01 0.01 0.05 0.06 0.01 0.02 0.02 0.00 50 1 0.00 0.00 0.00 0.02 -0.08 0.02 0.01 -0.02 0.01 51 1 0.00 0.00 0.02 -0.01 -0.02 0.01 0.01 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 58 6 0.00 0.00 0.00 -0.01 -0.04 0.03 -0.01 -0.01 0.00 59 8 0.00 0.00 0.00 0.07 0.01 0.06 0.03 0.00 0.02 60 8 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.01 0.00 -0.01 61 6 0.00 0.00 0.00 -0.10 0.00 -0.10 -0.03 0.01 -0.04 62 1 0.01 0.02 0.00 0.21 0.61 -0.18 0.08 0.21 -0.07 63 1 0.00 -0.01 0.00 0.17 -0.32 0.22 0.06 -0.11 0.08 64 1 0.00 0.00 0.01 0.05 -0.21 0.34 0.02 -0.08 0.13 65 6 0.04 -0.03 -0.03 0.00 0.02 0.00 0.00 -0.03 -0.01 66 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.04 0.04 67 6 0.01 0.01 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 68 6 0.01 0.01 -0.01 0.00 0.03 0.01 -0.01 -0.07 -0.03 69 6 -0.02 0.00 0.03 0.01 -0.02 0.00 -0.01 0.05 0.00 70 1 -0.08 -0.27 0.27 -0.01 0.04 -0.01 0.02 -0.07 0.00 71 1 0.05 -0.04 -0.08 0.09 -0.05 -0.22 -0.22 0.13 0.55 72 1 0.05 -0.09 -0.10 0.05 -0.01 -0.08 -0.14 0.04 0.21 73 1 -0.01 0.03 0.00 0.00 -0.02 0.00 0.01 0.04 0.02 74 1 -0.05 0.02 0.04 -0.05 -0.03 0.01 0.13 0.07 -0.04 75 8 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 -0.01 76 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 77 1 -0.02 0.04 0.03 -0.02 0.04 0.03 0.06 -0.11 -0.09 78 8 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.02 79 1 0.05 -0.10 0.02 0.09 -0.19 0.04 -0.23 0.47 -0.09 80 8 -0.01 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 81 1 0.04 0.01 -0.07 0.05 0.01 -0.09 -0.12 -0.06 0.23 82 6 -0.02 0.15 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 83 8 0.02 -0.01 0.08 0.00 -0.01 0.00 0.00 0.02 0.01 84 8 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 0.00 -0.01 0.00 -0.02 0.05 0.00 -0.02 0.04 0.00 86 6 -0.03 -0.08 -0.11 0.00 0.01 0.01 0.00 -0.02 -0.01 87 1 0.10 -0.42 0.53 -0.01 0.04 -0.04 0.02 -0.07 0.08 88 1 -0.10 0.35 0.00 0.01 -0.04 0.00 -0.01 0.07 0.00 89 1 0.10 0.35 -0.06 -0.01 -0.04 0.01 0.02 0.07 -0.01 160 161 162 A A A Frequencies -- 1234.0233 1234.4040 1239.4520 Red. masses -- 1.4378 2.3482 1.6557 Frc consts -- 1.2900 2.1081 1.4986 IR Inten -- 19.9874 156.8680 17.2691 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.02 -0.01 0.01 0.00 0.00 0.01 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.44 0.12 0.21 -0.05 -0.01 -0.03 -0.02 -0.01 -0.01 7 1 -0.07 0.33 0.26 0.01 -0.04 -0.03 0.00 -0.01 -0.01 8 1 -0.01 0.13 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 9 1 -0.09 -0.07 -0.04 0.01 0.01 0.00 0.01 0.00 0.01 10 8 -0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.04 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 12 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.11 -0.01 -0.41 -0.01 0.00 0.05 0.00 0.00 0.01 14 8 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.17 0.23 -0.01 -0.02 -0.03 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.04 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.05 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.11 -0.04 0.28 -0.01 0.00 -0.03 -0.01 0.00 -0.03 21 1 -0.11 0.18 -0.22 0.01 -0.02 0.03 0.01 -0.02 0.02 22 1 -0.01 0.15 0.07 0.00 -0.02 -0.01 0.00 -0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 24 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 25 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 27 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 28 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.23 -0.26 29 1 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.03 0.03 -0.02 30 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 31 1 -0.04 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.01 32 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.05 -0.01 0.02 33 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.17 0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 0.05 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.06 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 43 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 -0.02 0.00 44 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.03 48 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.15 0.06 -0.01 49 1 0.00 0.01 0.00 -0.01 0.01 0.01 0.06 0.13 0.03 50 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.17 0.07 51 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 53 8 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 55 1 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.04 -0.08 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 57 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 0.03 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 65 6 0.00 0.00 -0.01 0.04 -0.02 -0.08 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.02 0.02 0.05 0.00 0.00 0.00 70 1 -0.01 -0.03 0.03 -0.14 -0.42 0.41 0.01 0.01 -0.02 71 1 0.00 0.00 0.01 -0.03 -0.02 0.13 -0.01 0.00 0.02 72 1 0.00 -0.01 0.00 -0.02 -0.08 0.01 -0.01 0.00 0.01 73 1 0.00 0.00 0.00 -0.04 0.02 0.04 0.02 0.00 0.00 74 1 0.00 0.00 0.00 0.04 0.04 0.00 0.01 0.00 -0.01 75 8 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 -0.01 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 79 1 0.00 0.01 0.00 -0.04 0.08 -0.02 -0.01 0.02 0.00 80 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.00 82 6 0.00 0.01 0.00 -0.03 0.20 -0.02 0.00 -0.01 0.00 83 8 0.00 -0.01 0.00 -0.01 -0.18 -0.03 0.00 0.01 0.00 84 8 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 85 1 0.02 -0.04 0.00 0.01 -0.03 0.00 0.36 -0.76 -0.01 86 6 0.00 0.01 0.00 0.01 0.12 0.02 0.00 0.00 0.00 87 1 0.00 0.02 -0.02 -0.06 0.26 -0.28 0.00 -0.01 0.01 88 1 0.00 -0.03 0.00 0.05 -0.39 0.04 0.00 0.01 0.00 89 1 0.00 -0.03 0.00 -0.06 -0.39 0.06 0.00 0.01 0.00 163 164 165 A A A Frequencies -- 1244.4334 1260.7076 1272.6550 Red. masses -- 1.2737 1.3842 1.3350 Frc consts -- 1.1622 1.2962 1.2739 IR Inten -- 28.0460 10.4022 79.5514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.04 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.14 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 6 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.31 -0.13 -0.04 7 1 0.00 0.01 0.01 0.00 0.07 0.06 0.04 0.36 0.36 8 1 0.00 0.00 0.00 0.00 0.05 0.00 0.02 0.11 -0.02 9 1 0.01 0.00 0.00 0.09 0.03 0.01 -0.05 0.03 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.08 0.00 0.29 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 15 1 0.00 0.01 0.01 0.01 0.05 0.07 0.08 0.38 0.55 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.02 17 8 0.00 0.00 0.00 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 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 20 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 -0.09 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.04 0.05 22 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.04 -0.03 23 6 0.01 -0.01 0.00 0.02 -0.01 0.06 -0.01 0.00 0.00 24 6 0.02 0.00 0.00 0.00 0.06 0.05 0.00 0.00 0.00 25 6 -0.01 0.00 0.00 -0.06 -0.04 0.02 0.01 0.00 0.00 26 6 0.01 0.00 -0.01 0.03 0.04 -0.04 -0.01 -0.01 0.01 27 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 0.01 0.00 28 1 -0.01 -0.05 -0.07 0.07 0.01 0.13 0.01 -0.02 -0.03 29 1 0.07 0.01 -0.01 0.44 -0.20 0.07 -0.05 0.01 0.00 30 1 -0.02 -0.02 -0.05 -0.23 -0.19 -0.36 0.00 0.01 0.05 31 1 -0.03 0.01 0.02 -0.23 0.41 0.32 0.04 -0.06 -0.05 32 1 0.00 -0.01 -0.01 0.04 0.08 0.06 0.00 0.00 0.00 33 8 0.00 0.00 0.00 -0.02 -0.01 -0.06 0.00 0.00 0.00 34 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 36 1 0.00 -0.04 0.06 -0.01 -0.04 0.12 0.00 0.01 -0.02 37 8 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 38 1 0.00 0.00 -0.02 0.04 0.03 -0.30 0.00 0.01 -0.01 39 6 -0.01 0.04 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 40 8 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 41 8 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 42 6 0.02 0.03 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 43 6 0.02 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.05 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.02 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 46 6 -0.01 -0.05 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 47 1 0.11 0.06 0.07 -0.03 0.05 -0.03 0.00 -0.01 0.00 48 1 0.51 -0.19 0.04 -0.06 0.02 -0.01 0.00 0.00 0.00 49 1 -0.19 -0.42 -0.07 0.01 0.03 0.01 0.00 0.00 0.00 50 1 -0.09 0.36 -0.13 -0.03 -0.03 0.05 0.00 0.00 0.00 51 1 0.01 0.07 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 52 8 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.03 0.16 0.32 0.00 -0.02 -0.03 0.00 0.00 0.00 56 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.11 -0.21 -0.09 -0.04 0.01 -0.01 0.00 0.00 0.00 58 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 59 8 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 60 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.02 -0.05 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 64 1 0.01 -0.04 0.05 0.00 0.01 -0.01 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 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 72 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.05 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.09 -0.20 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1278.3032 1282.7371 1299.9901 Red. masses -- 1.3145 1.2299 1.3338 Frc consts -- 1.2656 1.1924 1.3281 IR Inten -- 48.7336 27.6610 0.3798 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 -0.01 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 0.01 -0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.00 0.01 -0.03 -0.01 -0.05 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.02 0.02 -0.01 0.01 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 31 1 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 32 1 0.01 0.00 0.00 -0.05 0.01 -0.02 0.01 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 -0.01 0.00 -0.03 0.05 0.00 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 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.01 0.02 -0.01 0.03 -0.01 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 45 6 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 0.01 0.00 46 6 0.00 0.02 0.00 0.00 -0.10 0.01 0.00 0.00 0.00 47 1 -0.02 -0.09 0.00 0.01 0.37 -0.04 -0.01 -0.11 0.02 48 1 0.05 -0.01 -0.01 -0.36 0.10 0.09 -0.03 0.01 0.02 49 1 0.02 0.03 0.00 -0.09 -0.01 0.02 -0.02 -0.02 0.00 50 1 -0.01 -0.11 0.06 0.02 0.53 -0.28 -0.02 -0.02 0.03 51 1 0.00 0.04 -0.03 -0.03 -0.07 0.05 0.02 -0.01 0.00 52 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 53 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 54 8 0.00 0.00 -0.01 0.02 0.01 0.03 0.00 0.00 0.00 55 1 0.01 0.03 0.07 -0.04 -0.22 -0.41 0.00 -0.01 -0.03 56 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 57 1 -0.02 0.05 0.03 0.07 -0.19 -0.11 0.00 -0.01 -0.01 58 6 0.00 0.01 -0.01 -0.01 -0.01 0.03 0.00 0.02 -0.03 59 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 62 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 63 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.02 64 1 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 65 6 0.00 -0.06 -0.03 0.00 -0.01 0.00 0.00 0.03 0.02 66 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 67 6 -0.04 -0.01 -0.04 -0.01 0.00 -0.01 -0.01 -0.03 -0.07 68 6 0.03 -0.03 0.02 0.01 -0.01 0.00 0.04 -0.04 -0.06 69 6 0.05 0.08 -0.06 0.01 0.01 -0.01 -0.05 -0.05 0.06 70 1 -0.08 -0.13 0.12 0.00 -0.01 0.00 0.09 0.03 -0.08 71 1 0.01 0.23 -0.29 0.00 0.05 -0.05 -0.13 0.51 0.04 72 1 -0.19 0.19 0.43 -0.05 0.04 0.10 -0.06 0.26 0.15 73 1 -0.33 -0.32 0.34 -0.02 -0.06 0.07 0.34 0.33 -0.31 74 1 -0.07 0.12 0.11 -0.02 0.02 0.02 -0.16 0.03 0.15 75 8 0.00 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 76 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.06 0.12 0.11 -0.02 0.03 0.02 -0.06 0.10 0.09 78 8 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.03 79 1 0.09 -0.21 0.04 0.02 -0.05 0.01 0.14 -0.30 0.07 80 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 81 1 -0.10 -0.03 0.21 -0.02 -0.01 0.05 -0.10 -0.03 0.18 82 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 0.03 -0.01 83 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.01 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 87 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 88 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 89 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 169 170 171 A A A Frequencies -- 1303.8756 1306.1848 1307.7802 Red. masses -- 1.8814 1.7189 1.4611 Frc consts -- 1.8845 1.7279 1.4723 IR Inten -- 151.2204 133.2028 63.7246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.01 -0.03 -0.01 0.02 0.03 0.01 2 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.05 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 4 6 -0.04 0.06 0.04 -0.01 0.02 0.02 0.00 -0.02 -0.02 5 6 0.02 -0.07 -0.01 0.01 -0.03 -0.01 -0.01 0.04 0.01 6 1 0.10 -0.11 0.22 0.05 -0.02 0.06 -0.07 0.00 -0.06 7 1 0.08 0.00 0.07 0.02 0.01 0.03 -0.02 -0.02 -0.04 8 1 0.06 0.35 0.06 0.03 0.17 0.03 -0.03 -0.23 -0.04 9 1 -0.16 -0.07 -0.01 0.00 -0.03 0.00 -0.07 0.04 0.00 10 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.08 0.00 -0.32 0.03 0.00 -0.10 -0.03 0.01 0.10 14 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.01 -0.07 -0.11 0.00 -0.03 -0.04 0.00 0.04 0.06 16 6 0.02 0.14 0.09 0.01 0.06 0.04 -0.01 -0.06 -0.04 17 8 -0.03 -0.06 -0.08 -0.01 -0.02 -0.03 0.01 0.03 0.03 18 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.03 0.03 0.06 0.01 0.01 0.02 -0.01 -0.01 -0.02 20 1 -0.13 0.03 -0.28 -0.04 0.01 -0.11 0.04 -0.01 0.11 21 1 0.00 -0.06 0.10 0.00 -0.02 0.04 0.00 0.02 -0.04 22 1 0.00 -0.10 -0.12 0.00 -0.04 -0.05 0.00 0.04 0.05 23 6 -0.01 0.03 0.01 0.00 -0.01 -0.01 -0.01 0.03 0.01 24 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 25 6 -0.05 0.02 0.01 0.03 -0.01 -0.01 -0.06 0.02 0.01 26 6 0.02 -0.02 0.00 -0.01 0.01 0.01 0.03 -0.02 -0.01 27 6 -0.01 0.03 0.02 0.01 -0.02 -0.02 -0.02 0.03 0.04 28 1 0.05 -0.16 -0.16 -0.02 0.08 0.09 0.05 -0.20 -0.22 29 1 0.35 0.06 -0.08 -0.28 -0.08 0.09 0.45 0.08 -0.11 30 1 0.13 -0.01 -0.14 -0.13 -0.01 0.13 0.18 0.00 -0.19 31 1 -0.01 -0.25 -0.12 -0.01 0.11 0.06 0.00 -0.31 -0.16 32 1 0.08 0.00 0.02 -0.09 0.02 -0.01 0.08 0.00 0.02 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 34 8 0.00 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.01 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 -0.03 -0.08 0.23 0.02 0.07 -0.18 -0.04 -0.09 0.30 37 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 38 1 -0.02 -0.02 0.12 0.01 0.03 -0.11 -0.02 -0.04 0.18 39 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 40 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 41 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 42 6 -0.01 0.00 0.00 0.04 -0.03 0.02 0.02 -0.02 0.01 43 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 45 6 0.00 0.01 0.01 -0.03 -0.06 -0.04 -0.01 -0.03 -0.01 46 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.03 -0.01 47 1 0.01 -0.08 0.02 -0.08 0.51 -0.14 -0.04 0.26 -0.07 48 1 -0.04 0.01 0.01 0.23 -0.07 -0.17 0.11 -0.03 -0.11 49 1 -0.02 -0.01 0.02 0.14 0.22 -0.01 0.06 0.15 0.03 50 1 -0.02 -0.06 0.05 0.09 0.09 -0.11 0.03 -0.03 -0.01 51 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 55 1 0.00 -0.01 -0.01 0.02 0.10 0.19 0.01 0.07 0.13 56 8 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 57 1 -0.02 -0.03 -0.03 -0.05 0.18 0.11 -0.07 0.08 0.02 58 6 0.00 0.01 -0.01 0.01 -0.10 0.12 0.00 -0.06 0.07 59 8 0.00 -0.01 0.01 -0.03 0.05 -0.06 -0.02 0.03 -0.04 60 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 0.00 61 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 -0.02 0.01 62 1 0.00 -0.01 0.00 0.03 0.06 0.01 0.02 0.03 0.00 63 1 0.00 -0.01 0.01 -0.02 0.08 -0.08 -0.01 0.04 -0.05 64 1 0.00 -0.01 0.01 -0.02 0.10 -0.06 -0.01 0.06 -0.04 65 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 71 1 0.00 -0.02 0.00 -0.03 0.13 0.00 -0.01 0.06 0.00 72 1 0.00 -0.02 -0.01 -0.02 0.13 0.04 -0.01 0.07 0.02 73 1 -0.02 -0.01 0.01 0.08 0.06 -0.04 0.03 0.03 -0.02 74 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 79 1 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 -0.01 -0.02 82 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 83 8 0.00 0.00 0.00 0.00 -0.01 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 -0.05 0.13 0.00 0.02 -0.07 0.00 -0.06 0.14 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1317.8165 1322.6568 1326.7313 Red. masses -- 1.1979 1.4694 1.3013 Frc consts -- 1.2257 1.5146 1.3496 IR Inten -- 92.1262 81.6199 52.2036 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.10 -0.01 -0.01 2 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 6 1 -0.02 -0.03 0.04 0.00 -0.01 0.01 -0.06 0.11 -0.32 7 1 0.03 -0.02 0.00 0.01 0.00 0.00 -0.23 0.16 -0.04 8 1 -0.01 -0.08 -0.02 0.00 -0.01 0.00 0.06 0.50 0.09 9 1 -0.16 0.09 0.00 -0.02 0.01 0.00 0.40 -0.49 -0.03 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.03 11 8 0.01 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.01 0.02 0.03 0.00 0.00 0.00 -0.02 -0.04 -0.07 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 17 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.02 0.00 -0.03 0.00 0.00 0.00 0.02 -0.01 0.04 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 22 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.02 23 6 0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 24 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.04 0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.01 27 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.06 0.33 0.37 -0.03 0.02 0.00 -0.01 0.02 0.01 29 1 0.20 0.31 -0.25 0.05 0.03 -0.03 0.10 0.12 -0.10 30 1 0.33 0.22 0.02 0.06 0.03 -0.03 0.15 0.07 -0.05 31 1 -0.03 0.27 0.16 -0.01 0.03 0.02 0.12 0.08 -0.02 32 1 0.06 -0.10 -0.03 0.00 0.03 0.01 0.02 -0.04 -0.01 33 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 34 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 -0.05 0.16 -0.01 0.01 0.04 -0.01 -0.02 0.07 37 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 38 1 -0.05 -0.05 0.33 -0.01 -0.01 0.05 -0.01 -0.01 0.07 39 6 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.01 0.01 -0.06 -0.09 0.00 0.00 0.00 46 6 0.00 0.01 -0.01 0.01 -0.05 0.04 0.00 0.00 0.00 47 1 0.01 0.02 0.00 -0.10 -0.01 -0.04 0.00 0.01 0.00 48 1 -0.01 0.00 -0.01 0.12 -0.04 0.10 0.00 0.00 -0.01 49 1 -0.01 -0.01 0.01 -0.03 0.60 0.16 0.00 0.03 0.01 50 1 0.00 -0.05 0.02 -0.01 0.40 -0.14 0.01 0.00 -0.01 51 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.05 0.09 0.00 0.00 0.01 56 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 57 1 -0.01 -0.02 -0.02 -0.19 0.43 0.21 -0.01 0.00 0.00 58 6 0.01 -0.02 0.02 -0.02 0.09 -0.08 0.00 0.00 0.00 59 8 0.00 0.01 -0.01 0.02 -0.03 0.04 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 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 62 1 0.01 0.01 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 63 1 0.00 0.01 -0.01 0.00 -0.06 0.06 0.00 0.00 0.00 64 1 0.00 0.02 -0.01 0.02 -0.07 0.05 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 70 1 0.01 0.00 -0.01 -0.07 0.01 0.07 0.01 0.00 -0.01 71 1 0.00 0.01 -0.01 0.00 -0.04 0.04 0.00 0.00 0.00 72 1 0.00 0.02 0.01 0.01 -0.10 -0.02 0.00 0.01 0.00 73 1 0.01 0.00 0.00 -0.07 0.02 -0.04 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 -0.04 0.00 0.06 0.00 0.00 -0.01 82 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.01 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 0.10 -0.25 -0.01 0.01 -0.03 0.00 0.01 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1331.0224 1333.5862 1345.2362 Red. masses -- 1.6568 1.3324 1.4804 Frc consts -- 1.7294 1.3961 1.5784 IR Inten -- 67.5592 47.6780 182.4681 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 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.03 -0.01 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.06 -0.04 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 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 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.03 28 1 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.13 0.13 29 1 0.01 0.01 -0.01 0.01 0.00 0.00 0.03 -0.03 0.02 30 1 0.01 0.01 0.00 0.00 0.00 -0.01 -0.18 -0.10 0.06 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.20 -0.10 32 1 0.00 -0.01 0.00 0.01 0.01 0.01 0.02 0.07 0.04 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 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 0.00 0.04 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 -0.09 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 42 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.07 -0.02 43 6 -0.02 0.01 -0.01 -0.03 0.02 -0.02 0.03 0.00 0.03 44 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 45 6 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.01 -0.02 46 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.02 -0.02 0.01 47 1 -0.02 0.03 -0.02 0.05 -0.07 0.04 0.23 -0.08 0.15 48 1 0.03 -0.03 -0.11 0.05 -0.04 0.07 -0.10 0.04 0.49 49 1 0.04 -0.07 -0.03 -0.04 0.07 0.04 -0.38 0.12 0.21 50 1 0.01 -0.05 0.01 -0.02 0.04 0.01 -0.22 -0.01 0.20 51 1 0.15 -0.11 0.06 0.23 -0.14 0.06 -0.02 0.23 -0.14 52 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 53 8 -0.01 0.00 -0.02 0.00 -0.02 -0.01 0.00 0.00 -0.01 54 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 55 1 -0.01 -0.02 -0.04 -0.01 -0.04 -0.06 0.00 -0.02 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 57 1 0.02 -0.05 -0.02 -0.04 0.08 0.04 -0.07 0.14 0.06 58 6 0.00 -0.01 0.01 0.00 0.02 -0.02 0.02 -0.07 0.06 59 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.03 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 61 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 62 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.03 0.06 -0.01 63 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.05 -0.05 64 1 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.06 -0.03 65 6 0.08 0.08 -0.11 -0.01 0.00 0.01 0.01 0.01 -0.01 66 6 0.00 0.03 0.01 -0.06 0.03 0.00 0.00 0.01 0.00 67 6 0.00 -0.02 0.00 -0.01 0.02 0.03 0.00 -0.01 0.00 68 6 0.01 0.02 -0.01 -0.04 -0.11 0.01 0.00 0.00 0.00 69 6 -0.01 -0.02 0.07 -0.01 0.06 -0.01 0.00 0.00 0.01 70 1 -0.57 0.04 0.65 0.02 -0.01 -0.01 -0.08 0.02 0.07 71 1 0.00 0.00 0.00 0.08 0.06 -0.26 -0.01 0.04 0.01 72 1 -0.05 -0.03 0.08 0.07 0.53 -0.07 0.00 0.01 0.00 73 1 0.24 0.01 0.07 0.45 -0.09 0.21 -0.05 0.03 -0.03 74 1 0.06 -0.07 -0.08 0.12 -0.07 -0.17 0.01 0.00 -0.01 75 8 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 77 1 0.04 -0.07 -0.06 0.07 -0.13 -0.11 0.01 -0.02 -0.01 78 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 79 1 0.03 -0.06 0.01 -0.04 0.07 -0.01 0.01 -0.02 0.00 80 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 81 1 -0.04 -0.02 0.07 0.17 0.08 -0.31 0.00 -0.01 0.00 82 6 -0.03 -0.12 0.04 0.00 0.02 0.00 0.00 -0.01 0.00 83 8 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 84 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.17 -0.01 86 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.03 0.04 -0.07 0.00 -0.01 0.01 0.00 0.00 -0.01 88 1 0.01 0.06 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 89 1 -0.02 0.07 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 178 179 180 A A A Frequencies -- 1347.9793 1349.1696 1358.0060 Red. masses -- 1.8134 1.6711 1.3955 Frc consts -- 1.9414 1.7922 1.5163 IR Inten -- 157.6357 130.3199 26.9890 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.01 -0.05 0.03 0.01 0.00 0.00 0.00 2 6 -0.01 -0.05 -0.02 -0.01 0.02 0.02 0.00 0.00 0.00 3 6 -0.10 -0.04 0.04 0.06 0.02 -0.02 0.00 0.00 0.00 4 6 0.08 0.02 0.01 -0.07 0.00 -0.01 0.00 0.00 0.00 5 6 -0.05 0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 6 1 0.27 0.37 -0.31 -0.12 -0.23 0.27 0.01 0.00 0.02 7 1 -0.07 -0.02 -0.17 0.15 -0.02 0.16 0.02 0.00 0.01 8 1 -0.05 -0.09 -0.03 0.03 0.00 0.01 0.00 0.00 0.00 9 1 0.25 0.25 0.02 -0.02 -0.10 0.01 0.03 0.01 0.00 10 8 -0.04 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 11 8 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.08 0.01 0.28 0.03 0.01 -0.12 0.00 0.00 0.01 14 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.05 0.08 0.00 -0.03 -0.05 0.00 0.00 0.00 16 6 0.00 0.08 0.06 0.00 -0.04 -0.03 0.00 0.00 0.00 17 8 -0.01 -0.03 -0.04 0.01 0.02 0.02 0.00 0.00 0.00 18 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.06 0.01 -0.12 0.03 0.00 0.06 0.00 0.00 0.00 21 1 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 -0.02 -0.07 0.00 0.02 0.04 0.00 0.00 0.00 23 6 -0.01 0.04 0.02 -0.03 0.05 0.04 0.00 0.00 0.00 24 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 25 6 0.01 0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 26 6 -0.03 0.01 0.00 -0.04 0.03 0.01 0.00 0.00 0.00 27 6 0.00 -0.05 -0.02 0.04 -0.09 -0.06 0.00 0.00 0.00 28 1 -0.01 -0.17 -0.22 0.05 -0.24 -0.22 -0.01 0.01 -0.01 29 1 -0.03 0.05 -0.02 -0.13 0.03 0.00 0.02 0.00 0.00 30 1 0.20 0.10 -0.07 0.26 0.17 -0.03 0.01 0.00 -0.01 31 1 0.13 0.22 0.06 -0.03 0.36 0.23 0.02 0.01 -0.01 32 1 -0.03 -0.03 -0.02 -0.09 -0.05 -0.04 0.05 0.01 0.02 33 8 0.01 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 1 0.00 0.01 -0.02 0.01 0.03 -0.07 0.00 0.01 -0.02 37 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 38 1 -0.01 -0.01 0.06 -0.02 -0.04 0.19 0.00 0.00 -0.01 39 6 0.00 0.04 0.00 -0.02 0.07 0.00 0.00 0.00 0.00 40 8 0.01 -0.03 -0.01 0.02 -0.05 -0.01 0.00 0.00 0.00 41 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 42 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 -0.04 0.03 -0.02 43 6 0.01 0.00 0.01 0.02 0.00 0.02 -0.04 0.04 -0.04 44 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.00 45 6 0.03 0.00 -0.01 0.03 0.00 -0.01 0.00 -0.01 0.00 46 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.03 -0.02 0.01 47 1 0.12 -0.04 0.07 0.16 -0.06 0.10 0.25 0.00 0.14 48 1 -0.04 0.02 0.16 -0.04 0.02 0.21 0.12 -0.07 -0.05 49 1 -0.12 0.04 0.06 -0.15 0.03 0.07 0.08 0.05 -0.02 50 1 -0.03 -0.01 0.03 -0.02 -0.01 0.03 -0.11 0.04 0.11 51 1 -0.01 0.10 -0.06 0.00 0.12 -0.08 0.38 -0.22 0.08 52 8 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 54 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.10 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 0.04 0.02 -0.02 0.05 0.03 -0.03 0.06 0.04 58 6 0.01 -0.03 0.02 0.01 -0.04 0.03 0.01 -0.02 0.02 59 8 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 61 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.01 0.02 0.00 0.02 0.03 0.00 0.01 0.02 0.00 63 1 0.00 0.02 -0.02 0.00 0.03 -0.02 0.00 0.02 -0.02 64 1 -0.01 0.02 -0.02 -0.01 0.02 -0.02 0.00 0.02 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.06 -0.03 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 69 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 70 1 -0.03 0.01 0.03 -0.03 0.00 0.03 0.10 -0.14 0.00 71 1 0.00 0.02 0.00 0.00 0.02 0.00 -0.09 -0.13 0.21 72 1 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.10 0.00 73 1 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.20 -0.14 0.16 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.12 0.29 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 77 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.17 0.24 0.20 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 79 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.08 0.14 -0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 81 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.03 82 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.07 0.17 0.01 -0.13 0.30 0.02 0.00 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 181 182 183 A A A Frequencies -- 1360.3937 1362.3614 1367.0480 Red. masses -- 1.2488 1.4378 1.2885 Frc consts -- 1.3616 1.5723 1.4187 IR Inten -- 72.8268 16.8160 9.4343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 -0.03 0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 3 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.16 -0.05 0.30 -0.01 0.00 -0.01 0.05 0.00 0.06 7 1 0.36 -0.05 0.27 -0.02 0.00 -0.01 0.10 -0.01 0.08 8 1 0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.52 0.10 0.04 -0.03 0.00 0.00 0.19 -0.01 0.01 10 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.04 -0.01 0.15 0.00 0.00 -0.01 -0.02 0.00 0.06 14 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.06 -0.10 0.00 0.00 0.00 0.00 -0.02 -0.03 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 0.01 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 0.01 0.00 0.02 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 0.01 -0.01 -0.03 0.01 0.00 0.01 0.04 -0.01 0.00 24 6 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 25 6 0.01 -0.02 0.02 -0.01 0.01 -0.01 -0.05 0.04 -0.01 26 6 -0.03 -0.02 0.01 0.01 0.00 -0.01 0.08 -0.01 -0.09 27 6 -0.05 0.03 0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 28 1 0.00 0.05 0.03 -0.05 0.02 -0.03 -0.23 0.07 -0.15 29 1 0.04 0.15 -0.11 0.03 -0.06 0.04 0.22 -0.23 0.14 30 1 0.05 -0.04 -0.19 0.01 0.01 0.05 -0.17 0.10 0.67 31 1 0.37 0.06 -0.19 -0.01 0.01 0.01 0.16 0.18 0.02 32 1 0.04 -0.03 -0.01 0.11 0.03 0.04 0.05 -0.01 0.02 33 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 34 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 36 1 0.00 -0.01 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.07 37 8 0.01 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 38 1 0.04 0.03 -0.24 -0.01 0.00 0.03 -0.06 -0.01 0.27 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.08 0.06 -0.04 0.01 -0.02 0.02 43 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 44 6 0.00 0.00 0.00 0.02 -0.01 0.03 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.01 46 6 0.00 0.00 0.00 0.07 -0.06 0.03 0.02 0.01 -0.02 47 1 0.03 0.00 0.01 0.50 -0.06 0.31 -0.09 0.10 -0.06 48 1 -0.01 0.01 -0.03 -0.01 0.00 -0.44 0.00 -0.01 0.02 49 1 0.01 0.03 0.01 0.29 0.11 -0.11 -0.05 -0.01 0.03 50 1 0.01 0.01 -0.01 -0.21 0.22 0.14 -0.16 -0.04 0.14 51 1 -0.03 0.02 -0.01 -0.02 0.00 -0.02 -0.02 -0.04 0.03 52 8 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 56 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.04 0.03 0.00 -0.01 -0.01 58 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.01 -0.01 59 8 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 0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 64 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 66 6 -0.01 0.00 0.00 -0.05 0.03 0.02 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 70 1 -0.01 0.01 0.00 0.00 0.07 -0.05 0.00 0.00 0.00 71 1 0.01 0.01 -0.01 0.04 0.04 -0.09 0.00 -0.01 0.00 72 1 0.00 0.00 0.00 -0.03 -0.07 0.05 0.00 0.00 0.00 73 1 -0.02 0.01 -0.01 -0.05 0.03 -0.05 0.00 0.00 0.00 74 1 0.03 0.01 -0.02 0.21 0.09 -0.13 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 77 1 0.01 -0.02 -0.01 0.08 -0.11 -0.09 0.00 0.00 0.00 78 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 79 1 0.01 -0.01 0.00 0.05 -0.10 0.02 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 -0.05 -0.02 0.08 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.02 -0.06 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 1370.1410 1375.5814 1384.5688 Red. masses -- 1.3720 1.3381 1.2893 Frc consts -- 1.5175 1.4918 1.4562 IR Inten -- 3.2184 34.3267 47.8886 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 -0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.01 0.05 0.04 -0.03 7 1 0.00 0.00 0.00 0.03 -0.01 0.02 0.08 -0.03 0.04 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 9 1 0.00 0.00 0.00 0.05 -0.02 0.00 0.09 -0.08 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 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 0.01 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.03 24 6 0.00 0.00 0.00 0.02 0.00 0.01 0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.02 -0.05 0.04 26 6 -0.01 0.00 0.01 0.02 0.00 -0.02 0.04 0.03 -0.03 27 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 28 1 0.02 -0.02 -0.01 0.02 0.00 0.03 0.54 -0.17 0.34 29 1 -0.02 0.03 -0.02 0.10 -0.13 0.09 -0.08 0.27 -0.17 30 1 0.03 0.00 -0.06 -0.02 0.03 0.17 -0.30 -0.05 0.27 31 1 0.00 0.00 0.00 0.04 0.02 0.00 -0.05 -0.08 0.02 32 1 -0.04 -0.02 -0.01 0.15 0.12 0.08 -0.13 0.19 0.02 33 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.02 -0.02 34 8 0.00 0.00 0.00 0.01 0.01 0.03 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 36 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.08 0.24 37 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 38 1 0.00 0.00 -0.01 -0.02 0.00 0.07 -0.02 0.00 0.11 39 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.05 0.01 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 42 6 0.02 -0.01 0.00 0.02 0.08 -0.04 -0.02 -0.02 0.00 43 6 -0.05 0.06 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.01 44 6 -0.04 -0.01 -0.02 0.00 0.01 -0.02 0.01 -0.01 0.02 45 6 0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 46 6 0.00 0.02 -0.02 -0.08 -0.02 0.06 -0.01 0.01 0.01 47 1 -0.11 0.06 -0.08 -0.01 -0.43 0.03 0.18 0.09 0.09 48 1 0.16 -0.08 0.22 0.03 0.01 0.08 -0.02 0.00 -0.09 49 1 -0.07 -0.03 0.04 0.16 0.04 -0.07 -0.09 0.01 0.04 50 1 -0.08 -0.09 0.09 0.55 0.05 -0.48 0.07 -0.04 -0.04 51 1 0.46 -0.26 0.11 0.18 0.08 -0.09 0.03 -0.01 0.00 52 8 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 53 8 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 54 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 -0.06 -0.14 0.00 0.01 0.02 0.00 0.01 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 57 1 -0.02 0.04 0.02 -0.01 -0.03 -0.02 -0.03 0.00 -0.01 58 6 0.00 -0.01 0.01 0.02 -0.05 0.03 -0.01 0.01 -0.01 59 8 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.01 0.01 0.00 0.03 0.05 -0.01 -0.01 -0.02 0.00 63 1 0.00 0.01 -0.01 0.01 0.03 -0.03 -0.01 -0.01 0.01 64 1 0.00 0.02 -0.01 -0.01 0.04 -0.02 0.00 -0.01 0.00 65 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.06 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.06 0.06 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 69 6 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 70 1 0.10 0.07 -0.16 0.02 -0.01 -0.02 0.00 0.01 -0.01 71 1 0.06 -0.08 -0.07 0.01 -0.03 -0.01 0.00 0.01 0.00 72 1 -0.09 -0.34 0.17 -0.03 -0.08 0.05 0.00 -0.02 0.00 73 1 0.12 -0.05 0.03 0.09 -0.03 0.04 0.00 -0.01 0.00 74 1 0.29 0.16 -0.14 0.02 0.01 -0.01 0.02 0.03 0.00 75 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.08 -0.10 -0.08 0.01 -0.01 -0.01 0.00 0.00 0.00 78 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.08 -0.15 0.03 0.01 -0.02 0.00 0.01 -0.01 0.00 80 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.15 -0.06 0.27 -0.03 -0.01 0.05 0.00 0.00 0.01 82 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.01 0.00 0.03 -0.06 0.00 -0.04 0.12 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 1387.1717 1390.4226 1392.9208 Red. masses -- 1.6736 1.2703 1.2927 Frc consts -- 1.8975 1.4470 1.4777 IR Inten -- 176.4415 12.5639 16.4276 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 2 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 4 6 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 7 1 0.11 -0.04 0.05 0.03 -0.02 0.00 0.07 -0.03 0.02 8 1 0.00 -0.06 -0.01 0.00 -0.03 0.00 -0.01 -0.06 -0.01 9 1 0.11 -0.13 -0.01 0.03 -0.06 -0.01 0.05 -0.11 -0.01 10 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.07 0.05 -0.02 0.00 -0.02 -0.03 -0.01 -0.02 24 6 0.04 -0.10 0.01 -0.02 0.02 0.01 -0.02 0.01 0.01 25 6 -0.03 0.05 0.01 -0.01 0.03 -0.04 -0.01 0.03 -0.04 26 6 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 27 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 28 1 0.20 -0.21 -0.07 0.17 -0.02 0.15 0.22 -0.03 0.18 29 1 -0.06 -0.11 0.14 0.04 -0.24 0.15 0.01 -0.20 0.12 30 1 0.18 0.07 -0.09 0.14 0.05 -0.06 0.12 0.04 -0.06 31 1 0.00 0.07 0.05 0.03 -0.03 -0.02 0.00 -0.04 -0.01 32 1 -0.20 0.65 0.20 0.48 -0.07 0.10 0.38 -0.04 0.09 33 8 -0.01 0.01 -0.04 0.00 0.00 -0.02 0.00 0.01 -0.02 34 8 0.00 0.01 -0.01 -0.01 0.00 0.03 -0.02 0.00 0.02 35 8 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 36 1 0.00 -0.02 0.00 0.03 0.07 -0.20 0.02 0.06 -0.17 37 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 38 1 -0.03 -0.02 0.16 -0.01 -0.01 0.05 -0.01 -0.01 0.07 39 6 0.06 -0.12 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 40 8 -0.03 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.01 -0.03 -0.05 0.00 0.00 -0.03 0.02 43 6 0.00 0.00 -0.01 0.00 0.03 -0.02 0.02 -0.02 0.03 44 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 45 6 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 46 6 0.02 0.00 -0.01 -0.02 0.02 -0.01 0.01 0.00 -0.02 47 1 -0.08 0.02 -0.04 0.23 0.22 0.09 0.03 0.16 0.00 48 1 0.00 -0.01 -0.04 0.02 -0.02 0.10 -0.04 0.02 -0.03 49 1 0.01 -0.05 -0.02 -0.12 -0.02 0.05 -0.07 0.00 0.03 50 1 -0.12 0.00 0.10 0.15 -0.11 -0.09 -0.05 0.00 0.03 51 1 -0.07 -0.06 0.05 0.02 -0.13 0.10 0.01 0.22 -0.15 52 8 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.02 53 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.01 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.03 0.02 0.01 -0.01 0.00 0.03 -0.02 0.00 58 6 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.01 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.01 -0.02 0.00 63 1 0.01 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 0.01 64 1 0.00 0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 66 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 67 6 0.00 0.00 0.00 0.03 -0.04 -0.02 -0.03 0.05 0.02 68 6 -0.01 0.00 0.00 -0.05 0.01 0.02 0.07 -0.01 -0.03 69 6 0.01 0.00 0.00 0.03 0.00 -0.01 -0.03 0.00 0.01 70 1 -0.02 0.02 0.00 -0.08 0.10 0.03 0.11 -0.15 -0.03 71 1 -0.01 0.03 0.00 -0.06 0.29 0.09 0.08 -0.38 -0.10 72 1 0.00 0.01 -0.02 0.06 -0.03 -0.17 -0.07 0.05 0.22 73 1 -0.04 0.01 -0.01 -0.17 0.00 -0.02 0.18 0.02 0.00 74 1 -0.01 0.00 0.01 0.15 0.25 0.05 -0.18 -0.32 -0.07 75 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.02 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.02 0.05 0.04 0.03 -0.07 -0.06 78 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 79 1 -0.01 0.01 0.00 0.01 -0.03 0.01 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 81 1 0.01 0.00 -0.02 0.08 0.01 -0.15 -0.11 -0.03 0.20 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.14 -0.33 -0.03 0.01 -0.02 0.00 0.01 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 88 1 0.00 0.00 0.00 0.00 0.00 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 0.00 190 191 192 A A A Frequencies -- 1395.8663 1398.3617 1402.4944 Red. masses -- 1.4258 1.4856 1.3748 Frc consts -- 1.6367 1.7115 1.5933 IR Inten -- 10.9988 22.8758 39.4535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.08 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.01 -0.01 -0.10 0.02 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 -0.01 0.06 -0.02 0.00 0.00 0.00 4 6 0.03 -0.02 0.01 0.05 -0.04 0.02 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 1 -0.02 -0.02 0.07 0.02 0.00 0.14 0.00 0.00 0.00 7 1 -0.16 0.08 -0.04 -0.25 0.17 0.00 -0.01 0.00 0.00 8 1 0.01 0.14 0.02 0.03 0.28 0.04 0.00 0.00 0.00 9 1 -0.10 0.29 0.03 -0.12 0.57 0.07 0.00 0.01 0.00 10 8 0.02 0.00 -0.01 0.04 0.00 -0.02 0.00 0.00 0.00 11 8 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.02 0.00 0.09 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 -0.03 -0.02 -0.07 -0.11 0.00 0.00 0.00 16 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.03 0.01 0.02 -0.02 -0.02 -0.03 0.00 0.01 0.00 24 6 0.02 -0.02 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 25 6 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 27 6 -0.02 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 28 1 -0.20 0.03 -0.17 0.26 -0.05 0.20 0.00 -0.01 -0.02 29 1 0.01 0.02 0.01 -0.02 -0.08 0.07 0.00 0.01 -0.01 30 1 0.00 0.00 0.00 0.05 0.01 -0.06 -0.01 0.00 0.02 31 1 0.10 0.09 -0.02 0.20 0.04 -0.08 0.00 0.01 0.00 32 1 -0.18 0.11 -0.01 0.12 0.24 0.13 0.04 -0.03 0.00 33 8 -0.01 -0.01 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 34 8 0.01 0.00 0.00 -0.01 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 -0.03 0.07 0.00 0.02 -0.04 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 38 1 0.01 0.00 -0.04 -0.01 -0.03 0.13 0.00 0.00 -0.01 39 6 0.01 -0.03 -0.01 -0.02 0.04 0.01 0.00 -0.01 0.00 40 8 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 41 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 -0.04 -0.08 0.00 0.02 0.03 0.00 0.00 0.00 0.00 43 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 -0.01 0.05 -0.01 0.00 -0.02 0.00 0.00 0.01 45 6 0.04 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 46 6 -0.05 0.04 0.02 0.02 -0.02 -0.01 0.00 0.00 0.00 47 1 0.39 0.28 0.18 -0.15 -0.07 -0.07 0.02 0.01 0.01 48 1 -0.09 0.02 -0.19 0.04 -0.01 0.09 0.00 0.00 -0.03 49 1 -0.28 -0.05 0.09 0.10 0.00 -0.04 -0.03 0.00 0.02 50 1 0.29 -0.22 -0.15 -0.14 0.08 0.07 0.02 -0.01 -0.01 51 1 0.12 0.13 -0.12 -0.05 -0.05 0.05 0.02 -0.01 0.00 52 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 53 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.04 0.04 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 58 6 -0.02 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 59 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 -0.05 0.01 0.01 0.02 0.00 0.00 0.00 0.00 63 1 -0.01 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 64 1 0.01 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.06 -0.10 0.04 66 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.05 0.02 -0.01 67 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 68 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 69 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.01 70 1 0.05 -0.05 -0.02 -0.01 0.01 0.01 -0.41 0.81 -0.06 71 1 0.02 -0.12 0.00 0.00 0.02 -0.01 0.01 -0.04 -0.07 72 1 -0.02 -0.03 0.06 0.00 0.02 -0.01 -0.05 0.00 0.11 73 1 0.10 -0.02 0.03 -0.04 0.02 -0.02 0.00 0.01 0.02 74 1 0.02 0.00 -0.01 -0.03 -0.04 -0.01 -0.15 -0.20 0.02 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 77 1 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.05 0.04 78 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 79 1 0.02 -0.04 0.01 -0.01 0.02 0.00 -0.06 0.13 -0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.04 -0.02 0.07 0.01 0.01 -0.01 -0.02 -0.01 0.04 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.02 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 85 1 0.04 -0.08 -0.01 -0.03 0.08 0.01 0.00 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.09 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.04 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 0.03 193 194 195 A A A Frequencies -- 1403.6092 1405.0272 1407.0056 Red. masses -- 1.4241 1.6383 1.3071 Frc consts -- 1.6530 1.9055 1.5245 IR Inten -- 63.8794 77.0819 22.3584 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 0.02 0.00 2 6 0.00 0.01 0.00 0.00 -0.03 0.01 0.04 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.09 -0.04 0.02 4 6 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.03 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 1 0.02 0.01 -0.02 -0.01 0.00 0.03 0.23 0.20 -0.07 7 1 0.05 -0.02 0.03 -0.07 0.04 -0.01 0.27 0.16 0.50 8 1 0.00 -0.03 0.00 0.01 0.06 0.01 0.02 0.12 0.02 9 1 0.03 -0.08 -0.01 -0.05 0.15 0.02 -0.12 0.12 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 13 1 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.07 0.00 0.25 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 15 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.20 -0.31 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 23 6 0.01 -0.06 -0.03 -0.03 0.09 0.05 -0.01 0.00 0.02 24 6 0.03 -0.04 0.02 -0.05 0.06 -0.03 0.00 0.01 0.00 25 6 -0.03 0.03 -0.01 0.04 -0.04 0.01 0.00 0.01 -0.01 26 6 0.00 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 0.01 27 6 -0.01 0.03 0.00 0.01 -0.04 0.00 0.06 0.01 -0.01 28 1 -0.05 0.13 0.13 0.17 -0.24 -0.15 -0.07 0.03 -0.01 29 1 0.01 -0.13 0.10 -0.03 0.19 -0.15 0.00 -0.05 0.03 30 1 0.10 0.00 -0.15 -0.13 0.01 0.21 0.04 0.02 0.02 31 1 -0.01 -0.06 -0.04 -0.01 0.06 0.07 -0.42 -0.23 0.12 32 1 -0.21 0.16 0.03 0.40 -0.24 -0.02 -0.06 -0.10 -0.05 33 8 0.00 0.02 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 34 8 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 36 1 0.01 0.01 -0.04 0.00 -0.01 0.03 0.00 0.01 -0.02 37 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 38 1 -0.02 -0.01 0.09 0.02 0.02 -0.11 -0.01 -0.02 0.09 39 6 -0.03 0.06 0.02 0.04 -0.09 -0.03 0.00 -0.01 -0.01 40 8 0.02 -0.03 0.00 -0.02 0.04 0.01 0.00 0.01 0.00 41 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.02 0.00 0.02 0.02 0.01 0.01 0.00 0.00 0.00 43 6 0.01 -0.03 0.04 0.01 -0.02 0.02 0.00 0.00 0.00 44 6 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 45 6 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 46 6 0.01 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 47 1 -0.07 0.00 -0.03 -0.12 -0.02 -0.06 0.02 0.01 0.01 48 1 -0.05 0.03 -0.08 -0.01 0.01 -0.03 0.00 0.00 -0.01 49 1 0.04 -0.04 -0.04 0.02 0.06 0.02 -0.01 -0.01 0.00 50 1 -0.07 0.04 0.04 -0.10 0.07 0.04 0.02 -0.01 -0.01 51 1 0.08 0.26 -0.20 -0.03 0.12 -0.08 0.01 0.01 -0.01 52 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.02 0.00 0.00 0.01 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 1 0.00 0.03 0.02 0.02 -0.06 -0.04 0.00 0.01 0.01 58 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 64 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 65 6 0.02 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 66 6 0.01 -0.08 0.02 0.00 -0.06 0.02 0.00 0.00 0.00 67 6 0.02 0.05 -0.02 0.01 0.04 -0.02 0.00 0.00 0.00 68 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 69 6 -0.03 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 70 1 -0.07 0.17 0.01 -0.02 0.04 0.01 0.00 -0.01 0.00 71 1 0.00 -0.25 0.14 0.01 -0.25 0.11 0.00 0.02 -0.01 72 1 0.01 0.04 0.01 -0.01 0.07 0.03 0.00 -0.01 0.00 73 1 0.27 -0.07 0.12 0.17 -0.03 0.06 0.00 0.00 0.00 74 1 0.30 0.49 0.13 0.21 0.36 0.09 -0.01 -0.02 -0.01 75 8 -0.03 -0.01 -0.03 -0.02 0.00 -0.02 0.00 0.00 0.00 76 8 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 77 1 -0.08 0.16 0.14 -0.05 0.11 0.09 0.00 -0.01 -0.01 78 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 79 1 0.02 -0.06 0.01 0.02 -0.06 0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 82 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.04 0.10 0.01 0.07 -0.18 -0.02 0.01 -0.03 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 1411.5786 1420.3663 1422.0611 Red. masses -- 1.3222 1.4664 1.4914 Frc consts -- 1.5522 1.7430 1.7769 IR Inten -- 6.7983 11.8636 6.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 24 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 25 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.05 -0.04 0.00 -0.02 -0.01 -0.03 -0.05 0.01 -0.04 29 1 0.00 0.03 -0.02 0.02 0.07 -0.05 0.01 0.06 -0.04 30 1 -0.01 0.00 0.02 -0.02 0.00 0.03 -0.02 0.00 0.02 31 1 0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 32 1 0.03 -0.02 0.00 -0.05 0.05 0.00 -0.03 0.07 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 -0.01 0.01 0.00 -0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 39 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 -0.02 0.03 -0.02 -0.04 0.01 -0.03 -0.04 0.00 43 6 0.00 -0.05 0.05 0.00 0.00 0.04 0.01 0.02 0.02 44 6 0.00 0.02 0.00 0.02 0.01 -0.09 0.03 0.00 -0.09 45 6 -0.01 0.00 0.01 -0.06 0.00 0.03 -0.05 -0.01 0.03 46 6 0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.01 0.01 47 1 -0.09 0.06 -0.05 0.13 0.18 0.06 0.18 0.17 0.08 48 1 -0.02 0.03 -0.08 0.01 0.03 0.45 0.02 0.02 0.47 49 1 0.08 -0.01 -0.04 0.38 -0.02 -0.16 0.31 0.00 -0.13 50 1 -0.10 0.05 0.05 0.00 0.01 0.02 0.05 -0.03 -0.01 51 1 0.29 0.39 -0.33 0.23 0.14 -0.10 0.05 -0.03 0.05 52 8 -0.02 -0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 53 8 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 54 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 55 1 0.00 -0.02 -0.03 0.01 0.06 0.11 0.01 0.07 0.15 56 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.00 0.00 0.03 -0.05 -0.02 0.02 -0.06 -0.03 58 6 -0.01 0.02 -0.02 -0.01 0.03 -0.02 -0.01 0.02 -0.01 59 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 62 1 -0.01 -0.03 0.00 -0.03 -0.04 0.01 -0.02 -0.03 0.01 63 1 0.00 -0.02 0.02 -0.01 -0.03 0.02 -0.01 -0.02 0.02 64 1 0.01 -0.02 0.02 0.01 -0.03 0.02 0.00 -0.03 0.01 65 6 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.03 -0.01 66 6 0.01 0.01 -0.02 -0.01 0.05 0.01 0.01 -0.05 -0.01 67 6 0.00 -0.09 0.04 0.04 0.01 -0.10 -0.05 0.01 0.11 68 6 -0.02 0.06 0.04 -0.03 -0.01 0.02 0.04 -0.01 -0.04 69 6 -0.03 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.02 0.04 70 1 0.03 -0.02 -0.02 -0.06 0.09 0.00 0.02 -0.07 0.04 71 1 -0.02 0.52 -0.16 -0.10 -0.12 0.34 0.13 0.02 -0.37 72 1 0.08 -0.29 -0.19 0.00 0.05 -0.02 -0.02 0.07 0.07 73 1 0.21 -0.15 0.18 -0.06 -0.06 0.06 -0.05 0.15 -0.16 74 1 -0.04 -0.07 -0.04 -0.13 -0.18 -0.03 0.14 0.19 0.03 75 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 76 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 77 1 -0.02 0.00 0.00 0.11 -0.14 -0.12 -0.12 0.15 0.13 78 8 0.02 0.00 -0.01 -0.03 0.01 0.02 0.03 -0.02 -0.02 79 1 -0.06 0.16 -0.03 0.15 -0.31 0.07 -0.16 0.33 -0.07 80 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 81 1 -0.01 0.00 0.02 0.07 0.02 -0.13 -0.08 -0.03 0.12 82 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 88 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 89 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 199 200 201 A A A Frequencies -- 1428.3884 1432.6824 1433.0398 Red. masses -- 1.3036 1.6665 1.3679 Frc consts -- 1.5671 2.0153 1.6551 IR Inten -- 11.0189 28.2529 30.3195 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.10 0.04 0.00 0.00 0.00 0.00 2 6 0.03 0.02 -0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.02 -0.05 0.06 0.00 0.00 -0.01 4 6 0.00 -0.03 -0.01 -0.06 0.13 -0.01 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.05 -0.05 -0.01 0.00 0.00 0.00 6 1 -0.02 0.02 -0.09 0.19 0.21 -0.25 0.00 -0.02 0.04 7 1 0.04 0.08 0.16 0.25 -0.33 -0.31 -0.02 0.01 -0.01 8 1 -0.01 -0.06 -0.01 0.07 0.17 0.05 0.00 0.00 0.00 9 1 -0.14 -0.09 -0.02 0.12 0.32 0.02 0.02 -0.02 0.00 10 8 -0.01 0.00 0.00 0.05 -0.01 -0.01 0.00 0.00 0.00 11 8 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.03 0.04 -0.01 -0.16 -0.01 0.00 0.03 14 8 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 15 1 0.00 -0.07 -0.11 0.01 0.24 0.37 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.03 0.00 0.05 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 23 6 0.06 -0.03 0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 24 6 -0.05 -0.06 -0.05 -0.01 -0.02 -0.01 0.01 0.01 0.01 25 6 0.03 -0.03 0.04 0.00 0.00 0.01 0.01 0.01 -0.01 26 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 27 6 -0.02 0.01 -0.01 0.04 0.01 -0.01 0.00 0.00 0.00 28 1 -0.29 0.10 -0.15 -0.10 0.05 -0.02 0.04 0.00 0.03 29 1 -0.14 0.26 -0.15 -0.02 0.05 -0.03 -0.03 -0.10 0.08 30 1 -0.08 -0.04 -0.03 0.03 0.03 0.04 0.02 0.00 -0.04 31 1 0.01 0.09 0.01 -0.24 -0.12 0.07 0.00 -0.01 0.00 32 1 0.50 0.50 0.26 0.11 0.14 0.07 -0.06 -0.08 -0.04 33 8 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 34 8 -0.01 0.00 0.03 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 0.00 0.03 0.00 0.01 -0.01 0.00 -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 0.01 0.01 -0.07 0.01 0.00 -0.01 -0.01 0.00 0.03 39 6 -0.02 0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.01 -0.02 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 44 6 0.01 0.00 0.01 0.01 0.00 0.00 0.13 -0.03 0.00 45 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 46 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 47 1 -0.05 0.01 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 48 1 -0.03 0.01 -0.02 -0.02 0.01 0.00 -0.27 0.11 0.15 49 1 -0.08 0.04 0.06 -0.03 0.01 0.02 -0.15 0.12 0.10 50 1 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.02 0.05 0.00 51 1 -0.04 -0.02 0.02 -0.03 -0.02 0.01 -0.25 -0.21 0.19 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.03 55 1 0.00 0.02 0.05 0.00 0.02 0.03 0.03 0.24 0.51 56 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 57 1 0.03 -0.08 -0.05 0.01 -0.02 -0.01 0.06 -0.19 -0.11 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 68 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.03 69 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.02 70 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 -0.03 71 1 -0.01 0.02 0.01 0.00 0.01 0.00 -0.02 0.08 0.02 72 1 0.00 -0.04 -0.01 0.00 -0.02 0.00 0.01 -0.19 -0.02 73 1 0.06 -0.03 0.04 0.03 -0.02 0.02 0.36 -0.18 0.22 74 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.06 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.07 0.15 0.02 -0.02 0.04 0.00 0.01 -0.02 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 202 203 204 A A A Frequencies -- 1436.1263 1444.8262 1450.0821 Red. masses -- 1.3543 1.3738 1.4834 Frc consts -- 1.6458 1.6896 1.8378 IR Inten -- 27.3829 9.3156 50.9082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 2 6 -0.04 0.00 0.02 0.00 0.00 0.00 0.04 0.04 -0.01 3 6 -0.07 0.04 -0.10 0.00 0.00 0.00 -0.06 -0.03 -0.02 4 6 0.05 0.03 0.03 0.00 0.01 0.00 -0.01 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 6 1 0.09 -0.19 0.54 0.01 0.01 0.00 0.17 0.05 0.09 7 1 -0.15 -0.08 -0.29 0.02 -0.01 -0.01 0.12 -0.11 -0.08 8 1 0.00 0.06 0.01 0.00 0.01 0.00 0.03 0.07 0.02 9 1 0.17 -0.19 0.01 -0.01 -0.01 0.00 -0.26 -0.12 -0.03 10 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 11 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.02 12 8 0.04 -0.02 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 13 1 -0.10 -0.01 0.40 0.00 0.00 0.02 -0.05 0.01 0.19 14 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.01 0.08 0.13 0.00 0.01 0.01 0.01 0.06 0.10 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.01 -0.01 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 0.00 0.01 0.00 23 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 0.01 24 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.03 0.01 25 6 0.01 -0.01 0.01 0.02 0.01 -0.01 0.04 -0.02 -0.02 26 6 -0.01 -0.01 0.00 0.01 0.02 0.01 0.08 0.08 0.05 27 6 0.06 0.02 -0.01 -0.01 0.00 0.00 -0.06 -0.01 -0.02 28 1 -0.12 0.05 -0.03 0.00 0.01 0.00 -0.05 0.02 -0.05 29 1 -0.04 0.06 -0.04 -0.09 -0.06 0.05 -0.24 -0.06 0.06 30 1 0.00 0.01 0.04 -0.04 -0.03 -0.08 -0.25 -0.20 -0.34 31 1 -0.38 -0.20 0.11 0.02 0.02 -0.01 0.26 0.18 -0.09 32 1 0.12 0.11 0.06 0.03 -0.04 0.00 0.04 -0.14 -0.04 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 36 1 0.00 0.00 -0.01 -0.01 -0.03 0.07 -0.03 -0.06 0.19 37 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 38 1 -0.02 0.01 0.04 -0.02 -0.01 0.09 -0.08 -0.07 0.48 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.03 0.02 0.01 -0.01 -0.01 0.00 43 6 0.00 0.00 0.00 -0.09 0.00 -0.02 0.02 0.00 0.01 44 6 0.00 0.00 0.00 0.10 -0.03 0.03 -0.03 0.01 -0.01 45 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 46 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 47 1 -0.01 0.00 0.00 -0.12 -0.05 -0.06 0.04 0.01 0.02 48 1 0.01 0.00 -0.01 -0.24 0.09 -0.12 0.09 -0.03 0.03 49 1 -0.01 0.00 0.01 -0.18 0.10 0.12 0.06 0.05 0.01 50 1 0.00 -0.01 0.00 -0.07 0.07 0.02 0.04 -0.03 -0.01 51 1 0.01 0.01 -0.01 0.62 0.05 -0.16 -0.10 0.01 0.01 52 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 54 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 0.01 55 1 0.00 -0.01 -0.01 0.02 0.13 0.23 -0.01 -0.04 -0.09 56 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 57 1 0.00 -0.01 0.00 0.04 -0.16 -0.10 -0.01 -0.04 -0.03 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 63 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.05 -0.02 0.02 -0.01 0.00 0.00 70 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.16 -0.01 0.00 -0.02 0.01 73 1 -0.01 0.00 -0.01 -0.35 0.16 -0.20 0.04 -0.02 0.02 74 1 0.00 0.00 0.00 -0.01 0.04 0.03 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.04 0.02 -0.06 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 0.03 0.00 0.01 -0.01 0.00 0.02 -0.04 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 205 206 207 A A A Frequencies -- 1454.4334 1463.0940 1477.1151 Red. masses -- 1.4759 1.3092 1.1881 Frc consts -- 1.8395 1.6512 1.5274 IR Inten -- 19.0285 82.2217 46.1629 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.21 -0.05 -0.14 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.10 0.11 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.52 0.19 0.04 0.05 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.06 -0.09 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 -0.01 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 23 6 0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 24 6 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 25 6 0.03 -0.01 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 26 6 0.04 0.05 0.04 0.04 0.02 0.01 0.00 0.00 0.00 27 6 0.04 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.12 0.07 -0.03 -0.02 0.00 -0.03 0.00 0.00 0.00 29 1 -0.20 -0.04 0.05 0.02 0.11 -0.11 0.00 0.00 0.00 30 1 -0.15 -0.12 -0.20 -0.09 -0.07 -0.06 0.00 0.00 0.00 31 1 -0.28 -0.16 0.05 0.01 -0.01 -0.02 0.00 0.00 0.00 32 1 0.07 -0.05 0.00 0.10 -0.02 0.01 0.00 0.00 0.00 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 35 8 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 36 1 -0.02 -0.05 0.15 0.02 0.06 -0.15 0.00 0.00 0.00 37 8 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 38 1 -0.09 -0.05 0.42 -0.04 -0.02 0.18 0.00 0.00 -0.01 39 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 43 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 44 6 -0.02 0.01 -0.01 0.05 -0.03 0.00 0.00 0.00 0.00 45 6 0.00 -0.01 0.01 0.01 0.10 -0.05 0.00 0.00 0.00 46 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 47 1 0.03 0.00 0.01 -0.06 0.02 -0.04 -0.01 -0.01 0.00 48 1 0.07 -0.02 0.01 -0.24 0.07 0.02 -0.01 0.00 -0.01 49 1 0.03 0.07 0.03 0.01 -0.50 -0.27 -0.01 0.00 0.00 50 1 0.02 -0.02 0.00 -0.01 0.06 -0.05 -0.01 0.01 0.00 51 1 -0.04 0.01 0.00 0.03 -0.06 0.03 -0.02 0.02 -0.02 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 -0.03 -0.06 0.01 0.07 0.15 0.00 0.00 0.02 56 8 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 0.00 0.00 57 1 0.01 -0.07 -0.05 -0.14 0.54 0.34 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.00 -0.01 0.00 0.01 0.02 0.00 -0.04 -0.06 0.02 63 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.04 0.04 64 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.07 0.02 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.08 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.03 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 -0.01 72 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.43 -0.27 0.52 73 1 0.01 -0.01 0.01 0.01 0.00 0.00 0.05 0.02 -0.03 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.05 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.11 -0.54 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 88 1 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 0.00 0.01 0.00 208 209 210 A A A Frequencies -- 1491.9241 1493.1709 1493.5752 Red. masses -- 1.2123 1.2455 1.2525 Frc consts -- 1.5899 1.6361 1.6462 IR Inten -- 11.7887 97.7501 21.6619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 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 -0.04 0.00 -0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 -0.03 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.01 48 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 51 1 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.02 -0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.00 0.00 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 58 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.07 -0.04 59 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.04 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 61 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.08 0.04 62 1 -0.01 -0.02 0.00 -0.04 -0.09 0.00 0.33 0.55 -0.07 63 1 0.00 -0.01 0.01 0.00 -0.06 0.06 0.02 0.37 -0.35 64 1 0.00 -0.01 0.01 0.01 -0.06 0.03 -0.09 0.44 -0.25 65 6 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 66 6 0.01 0.00 -0.02 0.03 0.00 -0.11 0.00 0.00 -0.02 67 6 -0.01 0.00 0.01 -0.02 0.01 0.02 0.00 0.00 0.01 68 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 69 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 70 1 0.01 -0.06 0.02 -0.02 0.05 0.00 0.00 0.00 0.00 71 1 0.00 0.00 -0.02 0.01 -0.02 -0.08 0.00 0.01 -0.02 72 1 0.00 0.00 0.00 0.02 0.01 -0.01 -0.04 -0.03 0.05 73 1 0.00 0.00 0.00 0.04 -0.02 0.02 0.01 0.00 0.00 74 1 -0.07 0.11 0.08 -0.33 0.46 0.36 -0.05 0.08 0.06 75 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.02 0.00 -0.01 0.07 0.00 0.00 0.01 77 1 0.08 -0.10 -0.08 0.36 -0.43 -0.36 0.06 -0.07 -0.06 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.03 -0.01 0.06 0.03 0.02 -0.06 82 6 0.00 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 84 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 86 6 -0.01 0.08 -0.05 0.00 -0.02 0.01 0.00 0.00 0.00 87 1 0.10 -0.26 0.58 -0.02 0.06 -0.13 0.00 0.00 0.00 88 1 -0.06 -0.45 0.19 0.01 0.10 -0.04 0.00 0.00 0.00 89 1 0.10 -0.49 0.15 -0.02 0.11 -0.03 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1495.5863 1512.4672 1513.3241 Red. masses -- 1.3503 1.0476 1.0476 Frc consts -- 1.7795 1.4119 1.4135 IR Inten -- 2.1494 6.1133 7.0809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.11 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.18 -0.23 0.27 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.10 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.13 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.04 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.12 -0.24 0.73 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.04 0.03 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.08 -0.17 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.11 0.20 0.11 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.04 62 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.44 0.33 0.48 63 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.28 0.27 -0.31 64 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.15 -0.23 0.37 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 -0.06 0.01 0.02 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.72 -0.05 -0.12 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.07 -0.49 -0.14 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.03 0.44 -0.02 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1513.8597 1520.1073 1522.8158 Red. masses -- 1.1832 1.0475 1.0477 Frc consts -- 1.5977 1.4261 1.4315 IR Inten -- 7.8561 7.8788 7.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 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 -0.01 -0.01 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 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.28 0.02 0.54 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.29 -0.42 0.33 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.08 -0.21 0.43 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 62 1 -0.01 0.01 0.01 -0.17 -0.22 0.04 0.00 0.00 0.00 63 1 -0.01 0.01 -0.01 0.65 0.14 -0.08 0.01 0.00 0.00 64 1 0.00 -0.01 0.01 0.17 0.45 0.49 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.05 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.10 0.26 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.06 -0.60 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 -0.15 -0.43 217 218 219 A A A Frequencies -- 1526.4025 1538.3696 1716.0389 Red. masses -- 1.0495 1.0478 8.1276 Frc consts -- 1.4407 1.4611 14.1015 IR Inten -- 12.8773 11.6019 59.3997 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 0.29 0.47 0.14 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.49 -0.11 6 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.05 -0.01 0.05 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.21 0.05 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.19 0.47 0.08 9 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.04 -0.10 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.01 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 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.02 17 8 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 19 6 -0.06 0.01 0.02 -0.02 -0.05 -0.01 0.00 0.00 0.00 20 1 0.55 -0.19 -0.40 -0.30 0.02 -0.20 0.01 -0.01 -0.02 21 1 0.20 0.40 -0.17 0.59 0.19 0.04 -0.03 0.02 -0.02 22 1 0.06 -0.42 0.30 0.02 0.54 0.43 0.00 -0.01 -0.04 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 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 0.00 0.03 0.01 -0.01 -0.01 0.00 0.01 -0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1810.0217 1826.0497 1828.9120 Red. masses -- 11.3702 11.2243 12.7110 Frc consts -- 21.9475 22.0513 25.0505 IR Inten -- 375.8159 178.9501 279.5787 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 -0.06 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.02 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.60 -0.31 0.46 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.20 -0.30 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.08 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 39 6 0.04 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 45 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.06 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 49 1 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.01 0.02 -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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.59 0.37 0.33 0.01 0.00 0.00 -0.01 0.00 0.00 59 8 -0.05 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.37 -0.24 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.11 -0.21 0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.02 -0.10 0.13 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.06 -0.12 0.09 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.02 0.01 -0.05 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.02 0.16 -0.16 0.00 0.00 0.00 71 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 72 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.04 -0.08 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 -0.01 0.16 0.20 0.73 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.00 0.00 0.00 84 8 0.00 0.00 0.01 -0.10 -0.14 -0.46 0.00 0.00 0.00 85 1 -0.06 0.12 0.07 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.04 0.10 -0.19 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.04 0.14 -0.02 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.03 0.15 -0.01 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1855.6801 3030.3479 3032.1112 Red. masses -- 10.4668 1.0839 1.0853 Frc consts -- 21.2359 5.8643 5.8790 IR Inten -- 251.8917 40.6179 31.0878 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 0.01 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.55 0.02 0.50 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.33 -0.03 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.02 -0.06 0.00 0.32 0.93 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 50 1 0.00 -0.01 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 -0.01 -0.01 -0.09 -0.11 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.05 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.08 -0.01 -0.03 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.91 0.14 0.34 0.05 0.01 0.02 72 1 0.00 0.00 0.00 -0.11 0.01 -0.06 -0.01 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.05 0.03 -0.06 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.20 0.41 0.04 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3043.1510 3053.1838 3055.1588 Red. masses -- 1.0852 1.0872 1.0848 Frc consts -- 5.9212 5.9713 5.9656 IR Inten -- 17.5704 31.2183 10.0595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.12 -0.20 -0.11 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.08 0.96 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 0.01 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 -0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.05 -0.06 0.00 -0.02 -0.03 0.00 0.00 0.00 26 6 -0.02 0.03 -0.01 0.03 -0.07 0.02 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 28 1 0.01 0.01 -0.01 0.02 0.03 -0.02 0.00 0.00 0.00 29 1 0.11 0.53 0.72 0.05 0.25 0.34 0.00 0.00 0.00 30 1 0.18 -0.36 0.11 -0.39 0.77 -0.23 0.00 -0.01 0.00 31 1 -0.02 0.02 -0.03 0.04 -0.04 0.07 -0.02 0.01 -0.02 32 1 0.02 0.02 -0.07 0.01 0.01 -0.03 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3061.3087 3064.1057 3064.7963 Red. masses -- 1.0824 1.0861 1.0826 Frc consts -- 5.9763 6.0081 5.9913 IR Inten -- 6.8730 8.2044 13.1878 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 -0.04 -0.05 0.05 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 0.51 0.65 -0.55 0.00 0.00 0.00 -0.01 -0.01 0.01 29 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.03 -0.03 0.06 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 0.01 0.04 -0.01 -0.07 43 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.05 -0.02 -0.09 -0.48 0.15 0.85 48 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 51 1 0.00 0.00 0.00 -0.02 -0.06 -0.08 0.00 0.01 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 65 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.01 -0.06 -0.05 0.00 -0.01 -0.01 70 1 0.00 0.00 0.00 -0.11 -0.07 -0.10 -0.01 -0.01 -0.01 71 1 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 72 1 0.00 0.00 0.00 -0.16 0.01 -0.09 -0.02 0.00 -0.01 73 1 0.00 0.00 0.00 -0.06 0.70 0.65 -0.01 0.08 0.07 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 3071.5751 3073.7260 3078.1304 Red. masses -- 1.0861 1.0302 1.0311 Frc consts -- 6.0374 5.7344 5.7559 IR Inten -- 21.6277 22.8297 21.1105 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 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 -0.44 0.75 0.38 0.02 -0.03 -0.01 0.00 0.00 0.00 7 1 -0.07 -0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.02 0.26 0.00 0.00 -0.02 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 0.01 -0.03 0.03 0.00 0.00 0.00 20 1 0.01 0.03 0.00 0.17 0.67 -0.08 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.13 -0.27 -0.41 0.00 0.00 0.00 22 1 -0.02 0.00 0.00 -0.50 -0.05 0.10 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.09 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.04 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.39 -0.20 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.06 0.25 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.08 0.41 235 236 237 A A A Frequencies -- 3078.7902 3079.8814 3085.7441 Red. masses -- 1.0854 1.0855 1.0855 Frc consts -- 6.0615 6.0666 6.0900 IR Inten -- 23.4542 35.6421 16.6702 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 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 0.04 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 -0.07 0.11 0.06 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.67 -0.53 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -0.02 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 6 0.01 0.03 0.04 -0.01 -0.04 -0.05 0.00 0.00 0.00 44 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 48 1 -0.03 -0.09 0.00 0.03 0.10 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.08 -0.39 -0.51 0.08 0.44 0.57 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.02 0.00 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 68 6 -0.05 0.01 -0.03 -0.04 0.00 -0.03 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 70 1 -0.06 -0.04 -0.05 -0.08 -0.05 -0.08 0.00 0.00 0.00 71 1 0.07 0.01 0.03 0.08 0.01 0.03 0.00 0.00 0.00 72 1 0.62 -0.07 0.37 0.54 -0.06 0.32 0.00 0.00 0.00 73 1 -0.01 0.05 0.04 0.00 0.13 0.12 0.00 0.00 0.00 74 1 -0.01 0.01 -0.02 -0.02 0.01 -0.02 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 -0.04 -0.02 0.01 0.03 0.02 0.00 0.00 0.00 88 1 0.06 0.01 0.02 -0.05 0.00 -0.02 0.00 0.00 0.00 89 1 -0.04 0.01 0.04 0.03 -0.01 -0.03 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3088.0424 3098.6778 3104.6590 Red. masses -- 1.0290 1.0860 1.0875 Frc consts -- 5.7816 6.1435 6.1763 IR Inten -- 21.0737 21.7086 10.1746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.07 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.36 -0.31 0.87 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.07 51 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.29 0.10 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.05 0.41 0.47 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.59 -0.03 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.06 -0.03 -0.05 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.66 0.40 0.58 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 0.00 -0.01 0.10 -0.01 0.06 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.01 0.14 0.14 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 3119.6598 3123.0145 3127.5259 Red. masses -- 1.0879 1.0880 1.0870 Frc consts -- 6.2379 6.2520 6.2646 IR Inten -- 23.1570 19.6793 7.0812 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 0.03 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 0.00 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 0.02 0.03 -0.08 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.07 28 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.05 0.04 29 1 0.00 0.00 0.00 0.01 0.05 0.06 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.08 0.02 31 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.42 -0.43 0.78 32 1 0.00 0.00 -0.01 -0.22 -0.30 0.92 0.00 -0.01 0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 51 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.04 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.08 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.51 -0.39 0.76 0.00 0.00 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3155.0707 3157.9365 3169.5695 Red. masses -- 1.1069 1.1061 1.1062 Frc consts -- 6.4918 6.4989 6.5475 IR Inten -- 23.9301 17.7751 8.7379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 -0.08 -0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.18 0.67 -0.08 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.17 0.31 0.48 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.37 0.02 -0.08 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 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.10 0.23 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.06 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.43 -0.50 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.64 -0.03 -0.21 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.09 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.62 -0.07 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.47 0.11 0.53 0.00 0.00 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3169.7128 3171.2555 3189.5816 Red. masses -- 1.0879 1.1087 1.1075 Frc consts -- 6.4397 6.5692 6.6386 IR Inten -- 7.8013 13.0334 13.1654 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 -0.08 0.01 0.05 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.11 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.16 -0.33 -0.50 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.75 0.08 -0.14 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.05 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.03 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.56 0.30 0.69 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.14 0.17 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.21 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.06 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.78 -0.40 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.01 -0.07 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 -0.05 -0.27 250 251 252 A A A Frequencies -- 3200.1810 3233.7880 3559.5346 Red. masses -- 1.1081 1.0912 1.0671 Frc consts -- 6.6862 6.7230 7.9660 IR Inten -- 9.8860 0.1998 93.9455 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 -0.09 0.01 -0.01 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 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.99 -0.10 0.08 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 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.41 0.21 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.11 0.19 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.07 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.57 -0.19 0.66 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.04 0.21 0.24 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.29 -0.02 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.09 -0.31 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3563.1837 3620.7709 3625.8075 Red. masses -- 1.0669 1.0660 1.0646 Frc consts -- 7.9810 8.2340 8.2462 IR Inten -- 833.6287 293.4966 166.6363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 36 1 0.35 0.19 0.10 -0.01 0.00 0.00 -0.21 -0.11 -0.06 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.04 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 56 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 -0.05 57 1 -0.02 -0.05 0.09 0.00 0.00 0.00 -0.22 -0.48 0.81 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 81 1 0.02 0.00 0.01 0.89 -0.07 0.44 -0.01 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.60 0.18 0.65 -0.02 -0.01 -0.02 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3676.6243 3676.7615 3691.0457 Red. masses -- 1.0644 1.0646 1.0658 Frc consts -- 8.4772 8.4792 8.5547 IR Inten -- 137.2204 75.2693 134.6268 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 8 -0.04 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 38 1 0.69 0.69 0.16 -0.10 -0.10 -0.02 -0.01 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 55 1 0.01 0.00 0.00 0.02 0.00 0.00 0.98 -0.16 -0.06 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.01 -0.01 -0.01 0.04 -0.05 0.00 0.00 0.00 77 1 0.03 -0.08 0.11 0.21 -0.59 0.76 0.00 0.01 -0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3729.0351 3742.1181 3746.9085 Red. masses -- 1.0660 1.0666 1.0661 Frc consts -- 8.7339 8.8002 8.8182 IR Inten -- 30.6038 14.8399 25.6420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 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 -0.06 0.01 -0.02 13 1 0.00 0.00 0.00 0.03 0.00 0.01 0.94 -0.13 0.31 14 8 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.08 0.78 -0.61 0.00 -0.02 0.02 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 0.01 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.02 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.40 -0.07 0.91 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 8 and mass 15.99491 Atom 53 has atomic number 8 and mass 15.99491 Atom 54 has atomic number 8 and mass 15.99491 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 8 and mass 15.99491 Atom 76 has atomic number 8 and mass 15.99491 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 8 and mass 15.99491 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 8 and mass 15.99491 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 8 and mass 15.99491 Atom 84 has atomic number 8 and mass 15.99491 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Molecular mass: 746.17530 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99981 0.01947 -0.00154 Y -0.01931 0.99714 0.07302 Z 0.00296 -0.07297 0.99733 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00666 0.00104 0.00098 Rotational constants (GHZ): 0.13874 0.02168 0.02042 Zero-point vibrational energy 1846747.1 (Joules/Mol) 441.38314 (Kcal/Mol) Warning -- explicit consideration of 85 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.31 16.07 18.79 29.03 31.30 (Kelvin) 42.77 49.94 54.38 62.04 65.62 66.20 89.25 96.53 99.74 103.19 109.08 113.56 131.84 138.85 140.50 155.48 158.34 171.57 180.72 183.21 191.61 208.44 212.10 218.87 226.29 244.46 257.21 264.16 276.05 288.79 292.36 297.31 301.10 309.41 320.34 331.64 344.49 359.26 369.24 386.06 399.30 404.51 405.81 423.12 436.03 440.70 456.40 460.48 471.15 501.88 508.93 522.93 531.07 532.00 539.44 543.06 560.38 567.09 592.12 619.48 627.32 629.00 640.94 643.64 676.18 693.78 698.16 703.56 723.52 730.88 744.82 751.71 769.45 785.21 794.70 817.00 821.37 845.83 867.53 887.89 907.36 912.53 915.05 933.18 945.12 960.58 978.29 1029.18 1035.26 1054.99 1062.40 1069.49 1086.82 1101.27 1106.24 1140.63 1149.68 1168.15 1190.05 1199.04 1210.81 1222.74 1231.36 1237.51 1243.64 1244.31 1280.23 1290.52 1302.38 1321.14 1331.56 1338.01 1346.28 1370.45 1380.05 1403.10 1429.06 1431.32 1457.14 1463.40 1465.73 1496.81 1506.60 1509.93 1522.89 1526.38 1530.85 1532.43 1553.40 1572.68 1575.09 1577.82 1588.72 1592.35 1596.77 1603.54 1610.62 1631.14 1632.77 1646.46 1648.80 1657.88 1664.76 1673.87 1691.16 1699.82 1702.76 1704.00 1706.21 1722.44 1729.27 1741.29 1755.10 1759.31 1775.48 1776.03 1783.29 1790.46 1813.87 1831.06 1839.19 1845.57 1870.39 1875.98 1879.31 1881.60 1896.04 1903.01 1908.87 1915.04 1918.73 1935.49 1939.44 1941.15 1953.87 1957.30 1960.13 1966.87 1971.32 1979.15 1992.08 1995.83 2000.51 2004.10 2008.34 2011.93 2017.87 2019.48 2021.52 2024.36 2030.94 2043.59 2046.03 2055.13 2061.31 2061.82 2066.26 2078.78 2086.34 2092.60 2105.06 2125.24 2146.54 2148.34 2148.92 2151.81 2176.10 2177.33 2178.10 2187.09 2190.99 2196.15 2213.37 2468.99 2604.21 2627.27 2631.39 2669.91 4359.99 4362.53 4378.41 4392.85 4395.69 4404.53 4408.56 4409.55 4419.31 4422.40 4428.74 4429.69 4431.26 4439.69 4443.00 4458.30 4466.91 4488.49 4493.32 4499.81 4539.44 4543.56 4560.30 4560.50 4562.72 4589.09 4604.34 4652.69 5121.37 5126.62 5209.48 5216.72 5289.84 5290.03 5310.58 5365.24 5384.07 5390.96 Zero-point correction= 0.703389 (Hartree/Particle) Thermal correction to Energy= 0.753812 Thermal correction to Enthalpy= 0.754756 Thermal correction to Gibbs Free Energy= 0.613647 Sum of electronic and zero-point Energies= -2856.269327 Sum of electronic and thermal Energies= -2856.218904 Sum of electronic and thermal Enthalpies= -2856.217960 Sum of electronic and thermal Free Energies= -2856.359069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 473.024 188.699 296.990 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.709 Rotational 0.889 2.981 39.789 Vibrational 471.247 182.737 211.491 Vibration 1 0.593 1.987 8.021 Vibration 2 0.593 1.987 7.791 Vibration 3 0.593 1.987 7.481 Vibration 4 0.593 1.986 6.617 Vibration 5 0.593 1.985 6.467 Vibration 6 0.594 1.984 5.847 Vibration 7 0.594 1.983 5.540 Vibration 8 0.594 1.982 5.371 Vibration 9 0.595 1.980 5.110 Vibration 10 0.595 1.979 4.999 Vibration 11 0.595 1.979 4.982 Vibration 12 0.597 1.972 4.391 Vibration 13 0.598 1.970 4.237 Vibration 14 0.598 1.969 4.172 Vibration 15 0.598 1.967 4.106 Vibration 16 0.599 1.965 3.996 Vibration 17 0.600 1.963 3.917 Vibration 18 0.602 1.955 3.625 Vibration 19 0.603 1.952 3.524 Vibration 20 0.603 1.951 3.501 Vibration 21 0.606 1.943 3.303 Vibration 22 0.606 1.941 3.268 Vibration 23 0.609 1.933 3.113 Vibration 24 0.611 1.927 3.012 Vibration 25 0.611 1.926 2.986 Vibration 26 0.613 1.920 2.900 Vibration 27 0.616 1.908 2.738 Vibration 28 0.617 1.905 2.705 Vibration 29 0.619 1.900 2.646 Vibration 30 0.621 1.894 2.582 Vibration 31 0.625 1.880 2.437 Vibration 32 0.629 1.868 2.341 Vibration 33 0.631 1.862 2.292 Vibration 34 0.634 1.851 2.210 Vibration 35 0.638 1.839 2.127 Vibration 36 0.639 1.835 2.104 Vibration 37 0.641 1.830 2.073 Vibration 38 0.642 1.827 2.050 Vibration 39 0.645 1.818 2.000 Vibration 40 0.648 1.807 1.937 Vibration 41 0.652 1.794 1.875 Vibration 42 0.657 1.780 1.807 Vibration 43 0.662 1.763 1.733 Vibration 44 0.666 1.752 1.685 Vibration 45 0.673 1.731 1.607 Vibration 46 0.679 1.715 1.549 Vibration 47 0.681 1.709 1.527 Vibration 48 0.681 1.707 1.521 Vibration 49 0.689 1.685 1.450 Vibration 50 0.695 1.668 1.400 Vibration 51 0.697 1.662 1.382 Vibration 52 0.704 1.641 1.324 Vibration 53 0.706 1.635 1.310 Vibration 54 0.711 1.621 1.273 Vibration 55 0.726 1.578 1.171 Vibration 56 0.730 1.568 1.150 Vibration 57 0.737 1.548 1.107 Vibration 58 0.741 1.536 1.083 Vibration 59 0.742 1.534 1.081 Vibration 60 0.746 1.524 1.060 Vibration 61 0.748 1.518 1.049 Vibration 62 0.757 1.493 1.002 Vibration 63 0.761 1.483 0.984 Vibration 64 0.776 1.445 0.921 Vibration 65 0.792 1.404 0.857 Vibration 66 0.796 1.392 0.839 Vibration 67 0.797 1.389 0.836 Vibration 68 0.805 1.371 0.810 Vibration 69 0.806 1.367 0.804 Vibration 70 0.827 1.317 0.738 Vibration 71 0.838 1.290 0.704 Vibration 72 0.841 1.283 0.696 Vibration 73 0.845 1.274 0.686 Vibration 74 0.858 1.244 0.651 Vibration 75 0.863 1.232 0.638 Vibration 76 0.873 1.211 0.615 Vibration 77 0.877 1.200 0.604 Vibration 78 0.890 1.173 0.577 Vibration 79 0.901 1.149 0.553 Vibration 80 0.908 1.135 0.539 Vibration 81 0.924 1.101 0.508 Vibration 82 0.927 1.094 0.503 Vibration 83 0.945 1.058 0.471 Vibration 84 0.961 1.026 0.445 Vibration 85 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.552783-282 -282.257445 -649.921786 Total V=0 0.189784D+42 41.278260 95.046705 Vib (Bot) 0.623045-299 -299.205481 -688.946080 Vib (Bot) 1 0.208260D+02 1.318606 3.036202 Vib (Bot) 2 0.185491D+02 1.268324 2.920424 Vib (Bot) 3 0.158680D+02 1.200522 2.764303 Vib (Bot) 4 0.102678D+02 1.011479 2.329015 Vib (Bot) 5 0.952115D+01 0.978690 2.253516 Vib (Bot) 6 0.696466D+01 0.842900 1.940849 Vib (Bot) 7 0.596362D+01 0.775510 1.785678 Vib (Bot) 8 0.547538D+01 0.738415 1.700262 Vib (Bot) 9 0.479720D+01 0.680988 1.568033 Vib (Bot) 10 0.453428D+01 0.656508 1.511666 Vib (Bot) 11 0.449423D+01 0.652655 1.502793 Vib (Bot) 12 0.332809D+01 0.522195 1.202399 Vib (Bot) 13 0.307525D+01 0.487880 1.123385 Vib (Bot) 14 0.297536D+01 0.473540 1.090366 Vib (Bot) 15 0.287508D+01 0.458650 1.056081 Vib (Bot) 16 0.271821D+01 0.434283 0.999975 Vib (Bot) 17 0.260978D+01 0.416603 0.959264 Vib (Bot) 18 0.224310D+01 0.350848 0.807858 Vib (Bot) 19 0.212807D+01 0.327985 0.755214 Vib (Bot) 20 0.210258D+01 0.322753 0.743166 Vib (Bot) 21 0.189605D+01 0.277849 0.639770 Vib (Bot) 22 0.186102D+01 0.269752 0.621127 Vib (Bot) 23 0.171405D+01 0.234024 0.538860 Vib (Bot) 24 0.162484D+01 0.210811 0.485411 Vib (Bot) 25 0.160204D+01 0.204674 0.471279 Vib (Bot) 26 0.152959D+01 0.184576 0.425003 Vib (Bot) 27 0.140165D+01 0.146639 0.337649 Vib (Bot) 28 0.137648D+01 0.138770 0.319529 Vib (Bot) 29 0.133210D+01 0.124536 0.286756 Vib (Bot) 30 0.128645D+01 0.109394 0.251890 Vib (Bot) 31 0.118612D+01 0.074130 0.170690 Vib (Bot) 32 0.112399D+01 0.050763 0.116885 Vib (Bot) 33 0.109260D+01 0.038461 0.088559 Vib (Bot) 34 0.104242D+01 0.018044 0.041547 Vib (Bot) 35 0.993148D+00 -0.002986 -0.006876 Vib (Bot) 36 0.980082D+00 -0.008737 -0.020119 Vib (Bot) 37 0.962466D+00 -0.016615 -0.038257 Vib (Bot) 38 0.949340D+00 -0.022578 -0.051988 Vib (Bot) 39 0.921692D+00 -0.035414 -0.081544 Vib (Bot) 40 0.887431D+00 -0.051865 -0.119424 Vib (Bot) 41 0.854293D+00 -0.068393 -0.157482 Vib (Bot) 42 0.819149D+00 -0.086637 -0.199490 Vib (Bot) 43 0.781749D+00 -0.106933 -0.246222 Vib (Bot) 44 0.758091D+00 -0.120279 -0.276952 Vib (Bot) 45 0.720858D+00 -0.142150 -0.327313 Vib (Bot) 46 0.693669D+00 -0.158848 -0.365761 Vib (Bot) 47 0.683426D+00 -0.165308 -0.380636 Vib (Bot) 48 0.680916D+00 -0.166907 -0.384317 Vib (Bot) 49 0.648809D+00 -0.187883 -0.432617 Vib (Bot) 50 0.626447D+00 -0.203116 -0.467691 Vib (Bot) 51 0.618664D+00 -0.208545 -0.480193 Vib (Bot) 52 0.593586D+00 -0.226516 -0.521573 Vib (Bot) 53 0.587333D+00 -0.231116 -0.532164 Vib (Bot) 54 0.571472D+00 -0.243005 -0.559539 Vib (Bot) 55 0.529317D+00 -0.276284 -0.636167 Vib (Bot) 56 0.520327D+00 -0.283724 -0.653298 Vib (Bot) 57 0.503133D+00 -0.298317 -0.686901 Vib (Bot) 58 0.493534D+00 -0.306683 -0.706164 Vib (Bot) 59 0.492452D+00 -0.307636 -0.708358 Vib (Bot) 60 0.483938D+00 -0.315210 -0.725798 Vib (Bot) 61 0.479878D+00 -0.318869 -0.734223 Vib (Bot) 62 0.461113D+00 -0.336192 -0.774112 Vib (Bot) 63 0.454137D+00 -0.342813 -0.789355 Vib (Bot) 64 0.429401D+00 -0.367137 -0.845364 Vib (Bot) 65 0.404500D+00 -0.393081 -0.905102 Vib (Bot) 66 0.397739D+00 -0.400402 -0.921960 Vib (Bot) 67 0.396315D+00 -0.401959 -0.925545 Vib (Bot) 68 0.386359D+00 -0.413009 -0.950989 Vib (Bot) 69 0.384158D+00 -0.415490 -0.956701 Vib (Bot) 70 0.358918D+00 -0.445005 -1.024662 Vib (Bot) 71 0.346185D+00 -0.460692 -1.060783 Vib (Bot) 72 0.343109D+00 -0.464568 -1.069708 Vib (Bot) 73 0.339366D+00 -0.469331 -1.080675 Vib (Bot) 74 0.325993D+00 -0.486791 -1.120878 Vib (Bot) 75 0.321239D+00 -0.493172 -1.135570 Vib (Bot) 76 0.312466D+00 -0.505197 -1.163258 Vib (Bot) 77 0.308249D+00 -0.511098 -1.176847 Vib (Bot) 78 0.297707D+00 -0.526211 -1.211645 Vib (Bot) 79 0.288726D+00 -0.539515 -1.242278 Vib (Bot) 80 0.283483D+00 -0.547472 -1.260602 Vib (Bot) 81 0.271613D+00 -0.566049 -1.303376 Vib (Bot) 82 0.269358D+00 -0.569670 -1.311714 Vib (Bot) 83 0.257158D+00 -0.589801 -1.358066 Vib (Bot) 84 0.246889D+00 -0.607499 -1.398818 Vib (Bot) 85 0.237696D+00 -0.623978 -1.436763 Vib (V=0) 0.213907D+25 24.330224 56.022412 Vib (V=0) 1 0.213320D+02 1.329032 3.060208 Vib (V=0) 2 0.190559D+02 1.280029 2.947376 Vib (V=0) 3 0.163759D+02 1.214204 2.795808 Vib (V=0) 4 0.107800D+02 1.032619 2.377692 Vib (V=0) 5 0.100343D+02 1.001486 2.306006 Vib (V=0) 6 0.748259D+01 0.874052 2.012579 Vib (V=0) 7 0.648454D+01 0.811879 1.869421 Vib (V=0) 8 0.599817D+01 0.778018 1.791454 Vib (V=0) 9 0.532319D+01 0.726172 1.672072 Vib (V=0) 10 0.506176D+01 0.704302 1.621714 Vib (V=0) 11 0.502195D+01 0.700873 1.613819 Vib (V=0) 12 0.386544D+01 0.587199 1.352076 Vib (V=0) 13 0.361563D+01 0.558184 1.285266 Vib (V=0) 14 0.351708D+01 0.546183 1.257632 Vib (V=0) 15 0.341823D+01 0.533802 1.229124 Vib (V=0) 16 0.326382D+01 0.513726 1.182897 Vib (V=0) 17 0.315724D+01 0.499308 1.149699 Vib (V=0) 18 0.279815D+01 0.446871 1.028958 Vib (V=0) 19 0.268602D+01 0.429109 0.988060 Vib (V=0) 20 0.266122D+01 0.425080 0.978783 Vib (V=0) 21 0.246086D+01 0.391088 0.900512 Vib (V=0) 22 0.242702D+01 0.385073 0.886664 Vib (V=0) 23 0.228549D+01 0.358979 0.826581 Vib (V=0) 24 0.220003D+01 0.342429 0.788473 Vib (V=0) 25 0.217825D+01 0.338109 0.778524 Vib (V=0) 26 0.210924D+01 0.324126 0.746329 Vib (V=0) 27 0.198816D+01 0.298451 0.687209 Vib (V=0) 28 0.196448D+01 0.293247 0.675227 Vib (V=0) 29 0.192284D+01 0.283944 0.653806 Vib (V=0) 30 0.188020D+01 0.274205 0.631381 Vib (V=0) 31 0.178720D+01 0.252173 0.580651 Vib (V=0) 32 0.173018D+01 0.238092 0.548228 Vib (V=0) 33 0.170157D+01 0.230850 0.531552 Vib (V=0) 34 0.165613D+01 0.219095 0.504485 Vib (V=0) 35 0.161191D+01 0.207341 0.477420 Vib (V=0) 36 0.160026D+01 0.204189 0.470163 Vib (V=0) 37 0.158459D+01 0.199918 0.460327 Vib (V=0) 38 0.157296D+01 0.196718 0.452960 Vib (V=0) 39 0.154858D+01 0.189933 0.437337 Vib (V=0) 40 0.151859D+01 0.181442 0.417785 Vib (V=0) 41 0.148986D+01 0.173144 0.398680 Vib (V=0) 42 0.145969D+01 0.164261 0.378224 Vib (V=0) 43 0.142797D+01 0.154720 0.356255 Vib (V=0) 44 0.140813D+01 0.148643 0.342263 Vib (V=0) 45 0.137729D+01 0.139025 0.320117 Vib (V=0) 46 0.135509D+01 0.131968 0.303867 Vib (V=0) 47 0.134680D+01 0.129303 0.297732 Vib (V=0) 48 0.134478D+01 0.128650 0.296227 Vib (V=0) 49 0.131912D+01 0.120283 0.276963 Vib (V=0) 50 0.130152D+01 0.114451 0.263533 Vib (V=0) 51 0.129545D+01 0.112422 0.258860 Vib (V=0) 52 0.127611D+01 0.105888 0.243815 Vib (V=0) 53 0.127134D+01 0.104260 0.240068 Vib (V=0) 54 0.125933D+01 0.100139 0.230579 Vib (V=0) 55 0.122813D+01 0.089245 0.205495 Vib (V=0) 56 0.122162D+01 0.086937 0.200181 Vib (V=0) 57 0.120933D+01 0.082543 0.190063 Vib (V=0) 58 0.120255D+01 0.080103 0.184444 Vib (V=0) 59 0.120179D+01 0.079829 0.183812 Vib (V=0) 60 0.119584D+01 0.077674 0.178851 Vib (V=0) 61 0.119302D+01 0.076649 0.176492 Vib (V=0) 62 0.118017D+01 0.071943 0.165655 Vib (V=0) 63 0.117546D+01 0.070206 0.161656 Vib (V=0) 64 0.115908D+01 0.064113 0.147626 Vib (V=0) 65 0.114313D+01 0.058097 0.133773 Vib (V=0) 66 0.113890D+01 0.056486 0.130065 Vib (V=0) 67 0.113802D+01 0.056149 0.129287 Vib (V=0) 68 0.113188D+01 0.053801 0.123880 Vib (V=0) 69 0.113054D+01 0.053285 0.122693 Vib (V=0) 70 0.111549D+01 0.047464 0.109289 Vib (V=0) 71 0.110815D+01 0.044598 0.102690 Vib (V=0) 72 0.110640D+01 0.043913 0.101113 Vib (V=0) 73 0.110429D+01 0.043084 0.099205 Vib (V=0) 74 0.109688D+01 0.040161 0.092474 Vib (V=0) 75 0.109430D+01 0.039137 0.090116 Vib (V=0) 76 0.108961D+01 0.037270 0.085816 Vib (V=0) 77 0.108738D+01 0.036382 0.083773 Vib (V=0) 78 0.108192D+01 0.034195 0.078736 Vib (V=0) 79 0.107738D+01 0.032367 0.074528 Vib (V=0) 80 0.107477D+01 0.031316 0.072108 Vib (V=0) 81 0.106901D+01 0.028982 0.066734 Vib (V=0) 82 0.106794D+01 0.028546 0.065730 Vib (V=0) 83 0.106225D+01 0.026229 0.060393 Vib (V=0) 84 0.105763D+01 0.024335 0.056033 Vib (V=0) 85 0.105362D+01 0.022686 0.052235 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.801155D+09 8.903717 20.501565 Rotational 0.110744D+09 8.044319 18.522729 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009558 -0.000000315 0.000000106 2 6 0.000013467 -0.000007733 -0.000005608 3 6 -0.000004528 -0.000006371 0.000003955 4 6 -0.000003994 0.000009715 0.000013734 5 6 0.000008420 -0.000002288 0.000001997 6 1 -0.000000981 -0.000000952 0.000003972 7 1 -0.000001526 0.000001578 0.000005994 8 1 -0.000001310 -0.000001057 0.000001758 9 1 -0.000001366 -0.000001600 0.000005276 10 8 -0.000002687 0.000007877 0.000006481 11 8 -0.000015278 0.000004474 -0.000001040 12 8 -0.000000170 -0.000004922 -0.000000206 13 1 0.000001252 0.000005010 0.000005443 14 8 0.000010243 -0.000007049 -0.000003677 15 1 -0.000008299 -0.000001084 0.000005616 16 6 0.000001617 -0.000000089 0.000003963 17 8 0.000001774 0.000002311 -0.000008895 18 8 -0.000000155 0.000000849 -0.000000303 19 6 0.000002728 -0.000000864 0.000009841 20 1 0.000001815 0.000002647 0.000000088 21 1 -0.000000465 0.000002546 -0.000001930 22 1 -0.000000804 0.000003442 -0.000002668 23 6 0.000001437 0.000003568 -0.000011334 24 6 -0.000000864 -0.000004326 -0.000000715 25 6 -0.000005939 -0.000003137 -0.000002241 26 6 -0.000005788 -0.000007954 0.000008622 27 6 0.000015475 -0.000000884 0.000004440 28 1 -0.000001411 -0.000002531 0.000000761 29 1 0.000003192 0.000001552 -0.000004168 30 1 0.000001372 0.000003034 0.000000653 31 1 -0.000001592 -0.000002753 0.000001129 32 1 0.000001922 0.000000769 0.000000842 33 8 -0.000004738 0.000000257 0.000015398 34 8 0.000007046 0.000009696 -0.000010789 35 8 0.000001773 0.000000712 -0.000004060 36 1 0.000000433 0.000003596 -0.000004236 37 8 0.000003064 0.000009407 -0.000005794 38 1 0.000003358 0.000001043 -0.000000852 39 6 0.000007404 0.000004118 0.000002584 40 8 -0.000003351 -0.000003507 0.000002539 41 8 -0.000002597 -0.000006224 0.000001147 42 6 0.000015423 -0.000007084 0.000003233 43 6 -0.000009002 -0.000000448 0.000000205 44 6 0.000003384 -0.000000688 -0.000004172 45 6 -0.000005555 -0.000007994 -0.000004136 46 6 -0.000008159 0.000007376 0.000012536 47 1 -0.000003589 0.000000369 -0.000001171 48 1 -0.000001782 -0.000000405 -0.000003643 49 1 0.000000308 -0.000000225 -0.000003544 50 1 0.000001071 -0.000002856 -0.000002264 51 1 0.000000961 -0.000000036 -0.000002505 52 8 0.000001060 0.000000205 -0.000005598 53 8 0.000015219 -0.000005392 0.000003534 54 8 -0.000002796 0.000002796 -0.000003398 55 1 -0.000000575 -0.000005435 -0.000000559 56 8 -0.000006880 -0.000008959 -0.000000848 57 1 0.000003159 0.000003197 -0.000001268 58 6 -0.000002966 0.000008878 0.000012981 59 8 0.000000489 -0.000000550 0.000001985 60 8 0.000000839 0.000001024 -0.000006372 61 6 0.000001471 0.000003965 0.000002227 62 1 0.000000440 0.000002276 0.000003061 63 1 -0.000000432 0.000000963 0.000004227 64 1 0.000000520 0.000001903 0.000003455 65 6 0.000006043 0.000000015 -0.000005357 66 6 -0.000001651 0.000000320 -0.000001579 67 6 0.000000319 -0.000001545 0.000004803 68 6 0.000016002 0.000003711 -0.000014493 69 6 -0.000013768 0.000001911 -0.000005025 70 1 -0.000000458 0.000000817 -0.000003430 71 1 -0.000000713 0.000000727 0.000002031 72 1 -0.000003112 0.000002261 0.000001244 73 1 0.000002599 0.000001907 -0.000002024 74 1 -0.000000979 -0.000002027 -0.000000231 75 8 -0.000004402 -0.000000204 -0.000004011 76 8 0.000010104 -0.000000298 -0.000001092 77 1 -0.000004997 -0.000002407 0.000000146 78 8 -0.000000586 0.000002507 0.000003457 79 1 -0.000001729 0.000000247 0.000002428 80 8 -0.000010502 0.000000138 0.000007321 81 1 0.000000942 0.000001495 0.000000136 82 6 0.000001671 0.000009214 0.000009995 83 8 0.000001321 -0.000011690 -0.000004537 84 8 -0.000002718 -0.000006258 -0.000009407 85 1 -0.000003472 -0.000001608 -0.000000373 86 6 -0.000002985 0.000004707 -0.000010985 87 1 -0.000000031 -0.000002673 -0.000005780 88 1 0.000000598 -0.000003337 -0.000004704 89 1 -0.000000494 -0.000003372 -0.000004323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016002 RMS 0.000005187 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Mar 27 10:40:07 2014, MaxMem= 1048576000 cpu: 3.7 (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 0.000013625 RMS 0.000002768 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 --- 0.00129 0.00150 0.00169 0.00180 0.00212 Eigenvalues --- 0.00219 0.00254 0.00264 0.00314 0.00334 Eigenvalues --- 0.00391 0.00410 0.00467 0.00473 0.00512 Eigenvalues --- 0.00543 0.00624 0.00646 0.00747 0.00779 Eigenvalues --- 0.00871 0.00936 0.01025 0.01094 0.01108 Eigenvalues --- 0.01171 0.01193 0.01422 0.01469 0.01508 Eigenvalues --- 0.01622 0.01718 0.01819 0.02219 0.02325 Eigenvalues --- 0.02425 0.02525 0.02800 0.02898 0.02985 Eigenvalues --- 0.03208 0.03347 0.03607 0.03693 0.03782 Eigenvalues --- 0.04002 0.04138 0.04245 0.04279 0.04392 Eigenvalues --- 0.04596 0.04644 0.04740 0.04943 0.04995 Eigenvalues --- 0.05048 0.05138 0.05224 0.05300 0.05329 Eigenvalues --- 0.05442 0.05466 0.05479 0.05618 0.05627 Eigenvalues --- 0.05731 0.05916 0.06052 0.06078 0.06099 Eigenvalues --- 0.06153 0.06262 0.06408 0.06431 0.06469 Eigenvalues --- 0.06611 0.06691 0.06736 0.06894 0.06945 Eigenvalues --- 0.07082 0.07126 0.07237 0.07242 0.07267 Eigenvalues --- 0.07458 0.07595 0.07715 0.07754 0.07945 Eigenvalues --- 0.08156 0.08581 0.08611 0.08672 0.08783 Eigenvalues --- 0.08822 0.08864 0.08906 0.09109 0.09212 Eigenvalues --- 0.09627 0.09655 0.09903 0.11076 0.11376 Eigenvalues --- 0.11491 0.12316 0.12453 0.12503 0.12920 Eigenvalues --- 0.13108 0.13162 0.13185 0.13576 0.14048 Eigenvalues --- 0.15092 0.15594 0.15636 0.15838 0.16037 Eigenvalues --- 0.16378 0.16783 0.17008 0.17028 0.17253 Eigenvalues --- 0.17487 0.17541 0.17609 0.17899 0.18519 Eigenvalues --- 0.18534 0.18735 0.18827 0.18853 0.18913 Eigenvalues --- 0.18945 0.18990 0.19019 0.19118 0.19214 Eigenvalues --- 0.19334 0.19458 0.19533 0.19735 0.19913 Eigenvalues --- 0.19999 0.20167 0.20280 0.20304 0.20514 Eigenvalues --- 0.20989 0.21271 0.21387 0.21579 0.21689 Eigenvalues --- 0.21758 0.22162 0.22244 0.22401 0.22564 Eigenvalues --- 0.22824 0.23674 0.23827 0.24158 0.24274 Eigenvalues --- 0.24406 0.24659 0.24713 0.25071 0.25142 Eigenvalues --- 0.25259 0.25347 0.26157 0.26609 0.27379 Eigenvalues --- 0.27540 0.27860 0.28296 0.28486 0.29088 Eigenvalues --- 0.29451 0.30273 0.30994 0.31125 0.31414 Eigenvalues --- 0.31685 0.31848 0.32030 0.32325 0.32426 Eigenvalues --- 0.32561 0.32622 0.32789 0.32962 0.33260 Eigenvalues --- 0.33274 0.33374 0.33555 0.33675 0.33752 Eigenvalues --- 0.33798 0.33864 0.33890 0.34175 0.34314 Eigenvalues --- 0.34384 0.34393 0.34558 0.34661 0.34666 Eigenvalues --- 0.34706 0.34779 0.34949 0.35311 0.35355 Eigenvalues --- 0.35662 0.36232 0.36285 0.36467 0.36722 Eigenvalues --- 0.36772 0.36802 0.36970 0.37014 0.37356 Eigenvalues --- 0.37454 0.37484 0.37561 0.38093 0.38445 Eigenvalues --- 0.38840 0.39338 0.39623 0.39940 0.40842 Eigenvalues --- 0.41351 0.43209 0.44493 0.45111 0.45332 Eigenvalues --- 0.45370 0.46466 0.47023 0.47503 0.48086 Eigenvalues --- 0.48256 0.49242 0.49378 0.49503 0.50228 Eigenvalues --- 0.50382 0.50597 0.56324 0.58511 0.61110 Eigenvalues --- 0.66293 0.71406 0.88019 0.88087 0.89188 Eigenvalues --- 0.89426 Angle between quadratic step and forces= 74.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062734 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.21D-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 2.53546 0.00000 0.00000 0.00000 0.00000 2.53547 R2 2.58814 0.00000 0.00000 0.00002 0.00002 2.58816 R3 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R4 2.88437 -0.00001 0.00000 -0.00002 -0.00002 2.88436 R5 2.07551 0.00000 0.00000 0.00003 0.00003 2.07554 R6 2.71930 -0.00001 0.00000 -0.00008 -0.00008 2.71923 R7 2.63780 0.00001 0.00000 0.00002 0.00002 2.63782 R8 2.91093 0.00000 0.00000 0.00004 0.00004 2.91097 R9 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R10 2.68672 0.00000 0.00000 0.00002 0.00002 2.68674 R11 2.83476 0.00000 0.00000 0.00004 0.00004 2.83479 R12 2.06997 0.00000 0.00000 -0.00001 -0.00001 2.06995 R13 2.70117 -0.00001 0.00000 -0.00007 -0.00007 2.70109 R14 2.04882 0.00000 0.00000 -0.00001 -0.00001 2.04881 R15 2.71701 -0.00001 0.00000 -0.00002 -0.00002 2.71699 R16 1.83363 0.00000 0.00000 0.00000 0.00000 1.83363 R17 1.83338 0.00000 0.00000 0.00001 0.00001 1.83339 R18 2.54811 0.00000 0.00000 0.00002 0.00002 2.54813 R19 2.28466 0.00000 0.00000 0.00000 0.00000 2.28466 R20 2.72269 -0.00001 0.00000 -0.00003 -0.00003 2.72267 R21 2.06677 0.00000 0.00000 0.00001 0.00001 2.06677 R22 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R23 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R24 2.88566 0.00000 0.00000 0.00000 0.00000 2.88566 R25 2.07359 0.00000 0.00000 0.00001 0.00001 2.07361 R26 2.70555 -0.00001 0.00000 -0.00005 -0.00005 2.70551 R27 2.89455 0.00000 0.00000 0.00001 0.00001 2.89456 R28 2.91732 0.00000 0.00000 -0.00001 -0.00001 2.91731 R29 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R30 2.65864 0.00000 0.00000 0.00001 0.00001 2.65865 R31 2.71576 0.00000 0.00000 -0.00001 -0.00001 2.71575 R32 2.90497 0.00000 0.00000 0.00001 0.00001 2.90498 R33 2.07574 0.00000 0.00000 0.00001 0.00001 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File lengths (MBytes): RWF= 7082 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 27 10:40:07 2014.