Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35197.inp -scrdir=/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 35198. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 29-Mar-2014 ****************************************** %rwf=GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Mar 29 09:35:29 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster4d_Geom5_AM1_BOMD_S0_MxPts500_StpSz32500_Micro0_Seed1-0 inpu t0323.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -6.09188 -0.50993 1.41694 6 -5.97307 0.00574 -0.93096 6 -6.8846 1.22671 -0.70264 6 -7.69685 1.1971 0.60429 6 -7.03791 0.4052 1.6789 1 -7.61161 1.25253 -1.5682 1 -7.83359 2.26233 0.95826 1 -7.3365 0.61991 2.71648 1 -6.42362 -0.66778 -1.72625 8 -5.67596 -0.86269 0.14842 8 -4.72133 0.37643 -1.4862 8 -6.14689 2.4324 -0.67231 1 -5.6691 2.49707 -1.51575 8 -8.96663 0.65524 0.25371 1 -9.4703 0.56939 1.07222 6 -5.40463 -1.27107 2.49362 8 -5.04767 -2.57838 2.37298 8 -5.13373 -0.79322 3.59771 6 -5.31294 -3.26698 1.15087 1 -5.11796 -4.33804 1.41158 1 -6.37339 -3.11825 0.83617 1 -4.60984 -2.91406 0.3545 6 -2.43126 -0.24238 -1.10788 6 -0.85151 1.54233 -1.18521 6 -1.80528 2.41693 -0.34615 6 -3.27043 2.13224 -0.72356 6 -3.61239 0.63281 -0.62739 1 -1.88419 -0.66106 -0.20815 1 -1.58113 3.50247 -0.55596 1 -3.94002 2.71578 -0.02487 1 -3.84214 0.37298 0.44096 1 -0.29557 2.12711 -1.97291 8 -1.51097 0.5134 -1.89757 8 0.02566 0.90173 -0.27398 8 -1.60681 2.276 1.04168 1 -1.588 1.33053 1.24489 8 -3.5548 2.64754 -2.00801 1 -3.18199 2.03218 -2.65609 6 -2.88848 -1.40734 -1.95607 8 -2.67792 -1.24495 -3.2911 8 -3.39407 -2.45575 -1.55114 6 -3.08417 -2.32445 -4.13663 1 -4.18408 -2.48899 -4.04125 1 -2.80866 -1.97141 -5.16074 1 -2.53164 -3.25427 -3.8601 6 2.43258 0.7496 -0.54656 6 3.1009 -0.81506 1.09719 6 2.32676 -1.83835 0.23474 6 0.96245 -1.27984 -0.21692 6 1.06476 0.12263 -0.8638 1 3.21341 0.25504 -1.19931 1 2.1558 -2.75944 0.86064 1 0.50968 -2.00082 -0.9559 1 0.93875 0.04894 -1.97755 1 2.92636 -0.95378 2.19917 8 2.74667 0.53013 0.83133 8 4.46744 -0.87482 0.72182 8 3.04257 -2.16536 -0.93877 1 3.82537 -2.66563 -0.65949 8 0.06799 -1.27534 0.87626 1 0.30509 -0.52987 1.44671 6 2.49524 2.23579 -0.79007 8 3.47054 2.85147 -0.06139 8 1.83247 2.90247 -1.58551 6 3.56816 4.27363 -0.19201 1 3.84195 4.53731 -1.24162 1 2.59625 4.74837 0.08399 1 4.37785 4.54597 0.5293 6 6.59693 -1.69694 1.39224 6 7.10056 0.0438 -0.18794 6 6.49066 1.18569 0.65346 6 5.91933 0.6518 1.97664 6 5.41603 -0.79243 1.78753 1 7.13817 -2.03842 2.32321 1 5.67196 1.68304 0.05954 1 6.72587 0.65742 2.76647 1 4.966 -1.16228 2.74911 1 6.38072 -0.3429 -0.96072 8 7.58824 -1.02693 0.62974 8 8.26478 0.4373 -0.85201 1 8.92875 0.65916 -0.17967 8 7.50632 2.11797 0.98343 1 7.68456 2.62863 0.18272 8 4.90653 1.47569 2.49611 1 4.26086 1.65023 1.79213 6 6.12221 -2.92338 0.63397 8 6.79289 -3.32541 -0.47551 8 5.15396 -3.62696 0.92897 1 7.54719 -2.73527 -0.64624 NAtoms= 89 NQM= 89 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 1 0 0 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 16 16 12 1 1 1 12 12 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 12 12 1 1 1 1 1 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 0 0 0 1 1 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 16 1 16 1 12 16 16 1 AtmWgt= 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 NucSpn= 1 0 1 0 1 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 Leave Link 101 at Sat Mar 29 09:35:30 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) 1.342 estimate D2E/DX2 ! ! R2 R(1,10) 1.3808 estimate D2E/DX2 ! ! R3 R(1,16) 1.4869 estimate D2E/DX2 ! ! R4 R(2,3) 1.5407 estimate D2E/DX2 ! ! R5 R(2,9) 1.1354 estimate D2E/DX2 ! ! R6 R(2,10) 1.4169 estimate D2E/DX2 ! ! R7 R(2,11) 1.4186 estimate D2E/DX2 ! ! R8 R(3,4) 1.5391 estimate D2E/DX2 ! ! R9 R(3,6) 1.1307 estimate D2E/DX2 ! ! R10 R(3,12) 1.4138 estimate D2E/DX2 ! ! R11 R(4,5) 1.4887 estimate D2E/DX2 ! ! R12 R(4,7) 1.1308 estimate D2E/DX2 ! ! R13 R(4,14) 1.4244 estimate D2E/DX2 ! ! R14 R(5,8) 1.1008 estimate D2E/DX2 ! ! R15 R(11,27) 1.4259 estimate D2E/DX2 ! ! R16 R(12,13) 0.9715 estimate D2E/DX2 ! ! R17 R(14,15) 0.9649 estimate D2E/DX2 ! ! R18 R(16,17) 1.3605 estimate D2E/DX2 ! ! R19 R(16,18) 1.2332 estimate D2E/DX2 ! ! R20 R(17,19) 1.4276 estimate D2E/DX2 ! ! R21 R(19,20) 1.1195 estimate D2E/DX2 ! ! R22 R(19,21) 1.1161 estimate D2E/DX2 ! ! R23 R(19,22) 1.1194 estimate D2E/DX2 ! ! R24 R(23,27) 1.5466 estimate D2E/DX2 ! ! R25 R(23,28) 1.1332 estimate D2E/DX2 ! ! R26 R(23,33) 1.4289 estimate D2E/DX2 ! ! R27 R(23,39) 1.5118 estimate D2E/DX2 ! ! R28 R(24,25) 1.5423 estimate D2E/DX2 ! ! R29 R(24,32) 1.1276 estimate D2E/DX2 ! ! R30 R(24,33) 1.4146 estimate D2E/DX2 ! ! R31 R(24,34) 1.4178 estimate D2E/DX2 ! ! R32 R(25,26) 1.5395 estimate D2E/DX2 ! ! R33 R(25,29) 1.1281 estimate D2E/DX2 ! ! R34 R(25,35) 1.409 estimate D2E/DX2 ! ! R35 R(26,27) 1.5409 estimate D2E/DX2 ! ! R36 R(26,30) 1.1301 estimate D2E/DX2 ! ! R37 R(26,37) 1.4129 estimate D2E/DX2 ! ! R38 R(27,31) 1.1232 estimate D2E/DX2 ! ! R39 R(34,50) 1.4264 estimate D2E/DX2 ! ! R40 R(35,36) 0.9672 estimate D2E/DX2 ! ! R41 R(37,38) 0.9683 estimate D2E/DX2 ! ! R42 R(39,40) 1.3613 estimate D2E/DX2 ! ! R43 R(39,41) 1.2324 estimate D2E/DX2 ! ! R44 R(40,42) 1.4301 estimate D2E/DX2 ! ! R45 R(42,43) 1.1162 estimate D2E/DX2 ! ! R46 R(42,44) 1.1177 estimate D2E/DX2 ! ! R47 R(42,45) 1.1164 estimate D2E/DX2 ! ! R48 R(46,50) 1.5377 estimate D2E/DX2 ! ! R49 R(46,51) 1.1315 estimate D2E/DX2 ! ! R50 R(46,56) 1.4302 estimate D2E/DX2 ! ! R51 R(46,62) 1.5073 estimate D2E/DX2 ! ! R52 R(47,48) 1.546 estimate D2E/DX2 ! ! R53 R(47,55) 1.1243 estimate D2E/DX2 ! ! R54 R(47,56) 1.4162 estimate D2E/DX2 ! ! R55 R(47,57) 1.4184 estimate D2E/DX2 ! ! R56 R(48,49) 1.5418 estimate D2E/DX2 ! ! R57 R(48,52) 1.1267 estimate D2E/DX2 ! ! R58 R(48,58) 1.413 estimate D2E/DX2 ! ! R59 R(49,50) 1.5479 estimate D2E/DX2 ! ! R60 R(49,53) 1.1273 estimate D2E/DX2 ! ! R61 R(49,60) 1.4125 estimate D2E/DX2 ! ! R62 R(50,54) 1.1233 estimate D2E/DX2 ! ! R63 R(57,73) 1.4291 estimate D2E/DX2 ! ! R64 R(58,59) 0.9701 estimate D2E/DX2 ! ! R65 R(60,61) 0.9682 estimate D2E/DX2 ! ! R66 R(62,63) 1.3643 estimate D2E/DX2 ! ! R67 R(62,64) 1.2314 estimate D2E/DX2 ! ! R68 R(63,65) 1.4315 estimate D2E/DX2 ! ! R69 R(65,66) 1.1163 estimate D2E/DX2 ! ! R70 R(65,67) 1.1163 estimate D2E/DX2 ! ! R71 R(65,68) 1.1181 estimate D2E/DX2 ! ! R72 R(69,73) 1.5391 estimate D2E/DX2 ! ! R73 R(69,74) 1.1297 estimate D2E/DX2 ! ! R74 R(69,79) 1.4188 estimate D2E/DX2 ! ! R75 R(69,86) 1.5181 estimate D2E/DX2 ! ! R76 R(70,71) 1.544 estimate D2E/DX2 ! ! R77 R(70,78) 1.1247 estimate D2E/DX2 ! ! R78 R(70,79) 1.4328 estimate D2E/DX2 ! ! R79 R(70,80) 1.3969 estimate D2E/DX2 ! ! R80 R(71,72) 1.537 estimate D2E/DX2 ! ! R81 R(71,75) 1.1271 estimate D2E/DX2 ! ! R82 R(71,82) 1.4176 estimate D2E/DX2 ! ! R83 R(72,73) 1.5411 estimate D2E/DX2 ! ! R84 R(72,76) 1.1289 estimate D2E/DX2 ! ! R85 R(72,84) 1.4051 estimate D2E/DX2 ! ! R86 R(73,77) 1.1243 estimate D2E/DX2 ! ! R87 R(80,81) 0.9706 estimate D2E/DX2 ! ! R88 R(82,83) 0.9663 estimate D2E/DX2 ! ! R89 R(84,85) 0.971 estimate D2E/DX2 ! ! R90 R(86,87) 1.3573 estimate D2E/DX2 ! ! R91 R(86,88) 1.2327 estimate D2E/DX2 ! ! R92 R(87,89) 0.9728 estimate D2E/DX2 ! ! A1 A(5,1,10) 124.4625 estimate D2E/DX2 ! ! A2 A(5,1,16) 122.2448 estimate D2E/DX2 ! ! A3 A(10,1,16) 113.2804 estimate D2E/DX2 ! ! A4 A(3,2,9) 109.824 estimate D2E/DX2 ! ! A5 A(3,2,10) 119.7945 estimate D2E/DX2 ! ! A6 A(3,2,11) 111.8976 estimate D2E/DX2 ! ! A7 A(9,2,10) 104.669 estimate D2E/DX2 ! ! A8 A(9,2,11) 103.3556 estimate D2E/DX2 ! ! A9 A(10,2,11) 105.8605 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.0137 estimate D2E/DX2 ! ! A11 A(2,3,6) 106.563 estimate D2E/DX2 ! ! A12 A(2,3,12) 111.7338 estimate D2E/DX2 ! ! A13 A(4,3,6) 108.1293 estimate D2E/DX2 ! ! A14 A(4,3,12) 105.8767 estimate D2E/DX2 ! ! A15 A(6,3,12) 109.4178 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.9307 estimate D2E/DX2 ! ! A17 A(3,4,7) 108.1503 estimate D2E/DX2 ! ! A18 A(3,4,14) 105.5921 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.1885 estimate D2E/DX2 ! ! A20 A(5,4,14) 111.7095 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.1235 estimate D2E/DX2 ! ! A22 A(1,5,4) 122.267 estimate D2E/DX2 ! ! A23 A(1,5,8) 120.5429 estimate D2E/DX2 ! ! A24 A(4,5,8) 117.166 estimate D2E/DX2 ! ! A25 A(1,10,2) 118.6933 estimate D2E/DX2 ! ! A26 A(2,11,27) 119.8339 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.1431 estimate D2E/DX2 ! ! A28 A(4,14,15) 106.8817 estimate D2E/DX2 ! ! A29 A(1,16,17) 123.2938 estimate D2E/DX2 ! ! A30 A(1,16,18) 123.4691 estimate D2E/DX2 ! ! A31 A(17,16,18) 113.209 estimate D2E/DX2 ! ! A32 A(16,17,19) 119.3817 estimate D2E/DX2 ! ! A33 A(17,19,20) 103.2828 estimate D2E/DX2 ! ! A34 A(17,19,21) 110.7103 estimate D2E/DX2 ! ! A35 A(17,19,22) 109.8908 estimate D2E/DX2 ! ! A36 A(20,19,21) 111.017 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.9729 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.743 estimate D2E/DX2 ! ! A39 A(27,23,28) 109.3359 estimate D2E/DX2 ! ! A40 A(27,23,33) 111.3619 estimate D2E/DX2 ! ! A41 A(27,23,39) 112.2959 estimate D2E/DX2 ! ! A42 A(28,23,33) 108.8621 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.8638 estimate D2E/DX2 ! ! A44 A(33,23,39) 106.9954 estimate D2E/DX2 ! ! A45 A(25,24,32) 113.0068 estimate D2E/DX2 ! ! A46 A(25,24,33) 113.4629 estimate D2E/DX2 ! ! A47 A(25,24,34) 106.8082 estimate D2E/DX2 ! ! A48 A(32,24,33) 104.7901 estimate D2E/DX2 ! ! A49 A(32,24,34) 112.2263 estimate D2E/DX2 ! ! A50 A(33,24,34) 106.4651 estimate D2E/DX2 ! ! A51 A(24,25,26) 110.5057 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.7612 estimate D2E/DX2 ! ! A53 A(24,25,35) 113.0811 estimate D2E/DX2 ! ! A54 A(26,25,29) 108.7504 estimate D2E/DX2 ! ! A55 A(26,25,35) 110.9168 estimate D2E/DX2 ! ! A56 A(29,25,35) 104.5629 estimate D2E/DX2 ! ! A57 A(25,26,27) 112.076 estimate D2E/DX2 ! ! A58 A(25,26,30) 108.4718 estimate D2E/DX2 ! ! A59 A(25,26,37) 110.3017 estimate D2E/DX2 ! ! A60 A(27,26,30) 109.4143 estimate D2E/DX2 ! ! A61 A(27,26,37) 111.5288 estimate D2E/DX2 ! ! A62 A(30,26,37) 104.7431 estimate D2E/DX2 ! ! A63 A(11,27,23) 107.7638 estimate D2E/DX2 ! ! A64 A(11,27,26) 108.0571 estimate D2E/DX2 ! ! A65 A(11,27,31) 111.8517 estimate D2E/DX2 ! ! A66 A(23,27,26) 111.2096 estimate D2E/DX2 ! ! A67 A(23,27,31) 108.7115 estimate D2E/DX2 ! ! A68 A(26,27,31) 109.2594 estimate D2E/DX2 ! ! A69 A(23,33,24) 113.9958 estimate D2E/DX2 ! ! A70 A(24,34,50) 115.5773 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.905 estimate D2E/DX2 ! ! A72 A(26,37,38) 107.4082 estimate D2E/DX2 ! ! A73 A(23,39,40) 114.3007 estimate D2E/DX2 ! ! A74 A(23,39,41) 126.5319 estimate D2E/DX2 ! ! A75 A(40,39,41) 119.156 estimate D2E/DX2 ! ! A76 A(39,40,42) 116.4777 estimate D2E/DX2 ! ! A77 A(40,42,43) 109.9168 estimate D2E/DX2 ! ! A78 A(40,42,44) 103.4892 estimate D2E/DX2 ! ! A79 A(40,42,45) 109.9768 estimate D2E/DX2 ! ! A80 A(43,42,44) 111.576 estimate D2E/DX2 ! ! A81 A(43,42,45) 110.1063 estimate D2E/DX2 ! ! A82 A(44,42,45) 111.5937 estimate D2E/DX2 ! ! A83 A(50,46,51) 108.4573 estimate D2E/DX2 ! ! A84 A(50,46,56) 109.3618 estimate D2E/DX2 ! ! A85 A(50,46,62) 113.9328 estimate D2E/DX2 ! ! A86 A(51,46,56) 109.704 estimate D2E/DX2 ! ! A87 A(51,46,62) 108.0027 estimate D2E/DX2 ! ! A88 A(56,46,62) 107.3269 estimate D2E/DX2 ! ! A89 A(48,47,55) 112.7908 estimate D2E/DX2 ! ! A90 A(48,47,56) 113.4979 estimate D2E/DX2 ! ! A91 A(48,47,57) 107.8723 estimate D2E/DX2 ! ! A92 A(55,47,56) 105.2103 estimate D2E/DX2 ! ! A93 A(55,47,57) 113.813 estimate D2E/DX2 ! ! A94 A(56,47,57) 103.3744 estimate D2E/DX2 ! ! A95 A(47,48,49) 111.514 estimate D2E/DX2 ! ! A96 A(47,48,52) 107.8898 estimate D2E/DX2 ! ! A97 A(47,48,58) 111.2735 estimate D2E/DX2 ! ! A98 A(49,48,52) 108.9418 estimate D2E/DX2 ! ! A99 A(49,48,58) 106.7872 estimate D2E/DX2 ! ! A100 A(52,48,58) 110.4292 estimate D2E/DX2 ! ! A101 A(48,49,50) 113.0883 estimate D2E/DX2 ! ! A102 A(48,49,53) 108.4058 estimate D2E/DX2 ! ! A103 A(48,49,60) 109.559 estimate D2E/DX2 ! ! A104 A(50,49,53) 109.3941 estimate D2E/DX2 ! ! A105 A(50,49,60) 111.2485 estimate D2E/DX2 ! ! A106 A(53,49,60) 104.7754 estimate D2E/DX2 ! ! A107 A(34,50,46) 109.8755 estimate D2E/DX2 ! ! A108 A(34,50,49) 105.8988 estimate D2E/DX2 ! ! A109 A(34,50,54) 111.3527 estimate D2E/DX2 ! ! A110 A(46,50,49) 109.9992 estimate D2E/DX2 ! ! A111 A(46,50,54) 109.3342 estimate D2E/DX2 ! ! A112 A(49,50,54) 110.3356 estimate D2E/DX2 ! ! A113 A(46,56,47) 112.43 estimate D2E/DX2 ! ! A114 A(47,57,73) 116.0854 estimate D2E/DX2 ! ! A115 A(48,58,59) 106.8011 estimate D2E/DX2 ! ! A116 A(49,60,61) 107.6611 estimate D2E/DX2 ! ! A117 A(46,62,63) 112.8551 estimate D2E/DX2 ! ! A118 A(46,62,64) 128.008 estimate D2E/DX2 ! ! A119 A(63,62,64) 119.0415 estimate D2E/DX2 ! ! A120 A(62,63,65) 116.6389 estimate D2E/DX2 ! ! A121 A(63,65,66) 109.706 estimate D2E/DX2 ! ! A122 A(63,65,67) 109.9121 estimate D2E/DX2 ! ! A123 A(63,65,68) 103.4454 estimate D2E/DX2 ! ! A124 A(66,65,67) 110.2153 estimate D2E/DX2 ! ! A125 A(66,65,68) 111.8041 estimate D2E/DX2 ! ! A126 A(67,65,68) 111.5559 estimate D2E/DX2 ! ! A127 A(73,69,74) 109.486 estimate D2E/DX2 ! ! A128 A(73,69,79) 113.3643 estimate D2E/DX2 ! ! A129 A(73,69,86) 111.2934 estimate D2E/DX2 ! ! A130 A(74,69,79) 104.5291 estimate D2E/DX2 ! ! A131 A(74,69,86) 108.4966 estimate D2E/DX2 ! ! A132 A(79,69,86) 109.364 estimate D2E/DX2 ! ! A133 A(71,70,78) 112.0805 estimate D2E/DX2 ! ! A134 A(71,70,79) 112.095 estimate D2E/DX2 ! ! A135 A(71,70,80) 112.3313 estimate D2E/DX2 ! ! A136 A(78,70,79) 110.6735 estimate D2E/DX2 ! ! A137 A(78,70,80) 107.6761 estimate D2E/DX2 ! ! A138 A(79,70,80) 101.4284 estimate D2E/DX2 ! ! A139 A(70,71,72) 111.0442 estimate D2E/DX2 ! ! A140 A(70,71,75) 109.0337 estimate D2E/DX2 ! ! A141 A(70,71,82) 109.2817 estimate D2E/DX2 ! ! A142 A(72,71,75) 109.6889 estimate D2E/DX2 ! ! A143 A(72,71,82) 107.1207 estimate D2E/DX2 ! ! A144 A(75,71,82) 110.6635 estimate D2E/DX2 ! ! A145 A(71,72,73) 109.9559 estimate D2E/DX2 ! ! A146 A(71,72,76) 109.574 estimate D2E/DX2 ! ! A147 A(71,72,84) 112.4902 estimate D2E/DX2 ! ! A148 A(73,72,76) 108.8969 estimate D2E/DX2 ! ! A149 A(73,72,84) 111.0673 estimate D2E/DX2 ! ! A150 A(76,72,84) 104.6784 estimate D2E/DX2 ! ! A151 A(57,73,69) 106.4915 estimate D2E/DX2 ! ! A152 A(57,73,72) 111.2425 estimate D2E/DX2 ! ! A153 A(57,73,77) 110.6801 estimate D2E/DX2 ! ! A154 A(69,73,72) 109.3715 estimate D2E/DX2 ! ! A155 A(69,73,77) 109.4791 estimate D2E/DX2 ! ! A156 A(72,73,77) 109.5162 estimate D2E/DX2 ! ! A157 A(69,79,70) 114.9475 estimate D2E/DX2 ! ! A158 A(70,80,81) 107.7709 estimate D2E/DX2 ! ! A159 A(71,82,83) 106.6689 estimate D2E/DX2 ! ! A160 A(72,84,85) 108.4604 estimate D2E/DX2 ! ! A161 A(69,86,87) 119.542 estimate D2E/DX2 ! ! A162 A(69,86,88) 125.9593 estimate D2E/DX2 ! ! A163 A(87,86,88) 114.4985 estimate D2E/DX2 ! ! A164 A(86,87,89) 110.2976 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -3.2671 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 178.5721 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 178.0953 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -0.0655 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 17.7676 estimate D2E/DX2 ! ! D6 D(16,1,10,2) -163.4867 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 143.0006 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -34.9385 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -35.7767 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 146.2842 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 105.6921 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -14.1099 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -133.5785 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -15.4125 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -135.2145 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 105.3169 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -140.1321 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 100.066 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -19.4026 estimate D2E/DX2 ! ! D20 D(3,2,10,1) -7.1193 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -130.7501 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 120.4299 estimate D2E/DX2 ! ! D23 D(3,2,11,27) 93.0518 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -148.843 estimate D2E/DX2 ! ! D25 D(10,2,11,27) -39.0863 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 27.3636 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 148.311 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -94.983 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 146.2961 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -92.7565 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 23.9496 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -96.5219 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 24.4255 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 141.1315 estimate D2E/DX2 ! ! D35 D(2,3,12,13) 57.5702 estimate D2E/DX2 ! ! D36 D(4,3,12,13) -176.5121 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -60.1992 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -19.8093 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 158.4103 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -140.1648 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 38.0548 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 99.0436 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -82.7368 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 176.0446 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 52.9182 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -67.9112 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 126.8816 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -112.8521 estimate D2E/DX2 ! ! D49 D(2,11,27,31) 7.448 estimate D2E/DX2 ! ! D50 D(1,16,17,19) 1.2667 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 179.3962 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -168.7195 estimate D2E/DX2 ! ! D53 D(16,17,19,21) -49.824 estimate D2E/DX2 ! ! D54 D(16,17,19,22) 72.8227 estimate D2E/DX2 ! ! D55 D(28,23,27,11) -139.7904 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 101.9507 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -18.3804 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 99.869 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -18.3898 estimate D2E/DX2 ! ! D60 D(33,23,27,31) -138.7209 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -20.1044 estimate D2E/DX2 ! ! D62 D(39,23,27,26) -138.3633 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 101.3056 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 64.9555 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -55.6639 estimate D2E/DX2 ! ! D66 D(39,23,33,24) -171.9839 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 103.6635 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -77.586 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -135.7963 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 42.9542 estimate D2E/DX2 ! ! D71 D(33,23,39,40) -18.816 estimate D2E/DX2 ! ! D72 D(33,23,39,41) 159.9346 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 107.3395 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -11.9673 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -127.6513 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -11.7803 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -131.0872 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 113.2288 estimate D2E/DX2 ! ! D79 D(34,24,25,26) -128.7733 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 111.9199 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -3.7641 estimate D2E/DX2 ! ! D82 D(25,24,33,23) -47.9839 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -171.7131 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 69.2095 estimate D2E/DX2 ! ! D85 D(25,24,34,50) -175.1383 estimate D2E/DX2 ! ! D86 D(32,24,34,50) -50.7713 estimate D2E/DX2 ! ! D87 D(33,24,34,50) 63.3288 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 53.8285 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 174.7363 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -71.0802 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 173.1418 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -65.9504 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 48.2331 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -72.4012 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 48.5066 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 162.6901 estimate D2E/DX2 ! ! D97 D(24,25,35,36) -49.1504 estimate D2E/DX2 ! ! D98 D(26,25,35,36) 75.6359 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -167.3096 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -155.9527 estimate D2E/DX2 ! ! D101 D(25,26,27,23) -37.8708 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 82.1359 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 83.6858 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -158.2324 estimate D2E/DX2 ! ! D105 D(30,26,27,31) -38.2256 estimate D2E/DX2 ! ! D106 D(37,26,27,11) -31.7246 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 86.3572 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -153.636 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 77.8328 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -47.3877 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -165.6366 estimate D2E/DX2 ! ! D112 D(24,34,50,46) 114.5098 estimate D2E/DX2 ! ! D113 D(24,34,50,49) -126.7326 estimate D2E/DX2 ! ! D114 D(24,34,50,54) -6.7772 estimate D2E/DX2 ! ! D115 D(23,39,40,42) 179.5391 estimate D2E/DX2 ! ! D116 D(41,39,40,42) 0.6887 estimate D2E/DX2 ! ! D117 D(39,40,42,43) 61.1798 estimate D2E/DX2 ! ! D118 D(39,40,42,44) -179.5362 estimate D2E/DX2 ! ! D119 D(39,40,42,45) -60.2028 estimate D2E/DX2 ! ! D120 D(51,46,50,34) -167.9268 estimate D2E/DX2 ! ! D121 D(51,46,50,49) 75.87 estimate D2E/DX2 ! ! D122 D(51,46,50,54) -45.4368 estimate D2E/DX2 ! ! D123 D(56,46,50,34) 72.4667 estimate D2E/DX2 ! ! D124 D(56,46,50,49) -43.7365 estimate D2E/DX2 ! ! D125 D(56,46,50,54) -165.0433 estimate D2E/DX2 ! ! D126 D(62,46,50,34) -47.6216 estimate D2E/DX2 ! ! D127 D(62,46,50,49) -163.8248 estimate D2E/DX2 ! ! D128 D(62,46,50,54) 74.8684 estimate D2E/DX2 ! ! D129 D(50,46,56,47) 73.1654 estimate D2E/DX2 ! ! D130 D(51,46,56,47) -45.6702 estimate D2E/DX2 ! ! D131 D(62,46,56,47) -162.775 estimate D2E/DX2 ! ! D132 D(50,46,62,63) 156.5184 estimate D2E/DX2 ! ! D133 D(50,46,62,64) -27.1109 estimate D2E/DX2 ! ! D134 D(51,46,62,63) -82.9216 estimate D2E/DX2 ! ! D135 D(51,46,62,64) 93.4492 estimate D2E/DX2 ! ! D136 D(56,46,62,63) 35.2916 estimate D2E/DX2 ! ! D137 D(56,46,62,64) -148.3376 estimate D2E/DX2 ! ! D138 D(55,47,48,49) 93.5018 estimate D2E/DX2 ! ! D139 D(55,47,48,52) -26.0947 estimate D2E/DX2 ! ! D140 D(55,47,48,58) -147.3791 estimate D2E/DX2 ! ! D141 D(56,47,48,49) -26.0356 estimate D2E/DX2 ! ! D142 D(56,47,48,52) -145.6321 estimate D2E/DX2 ! ! D143 D(56,47,48,58) 93.0835 estimate D2E/DX2 ! ! D144 D(57,47,48,49) -139.9401 estimate D2E/DX2 ! ! D145 D(57,47,48,52) 100.4635 estimate D2E/DX2 ! ! D146 D(57,47,48,58) -20.8209 estimate D2E/DX2 ! ! D147 D(48,47,56,46) -34.5751 estimate D2E/DX2 ! ! D148 D(55,47,56,46) -158.3504 estimate D2E/DX2 ! ! D149 D(57,47,56,46) 81.9985 estimate D2E/DX2 ! ! D150 D(48,47,57,73) -139.6628 estimate D2E/DX2 ! ! D151 D(55,47,57,73) -13.7049 estimate D2E/DX2 ! ! D152 D(56,47,57,73) 99.8545 estimate D2E/DX2 ! ! D153 D(47,48,49,50) 50.5759 estimate D2E/DX2 ! ! D154 D(47,48,49,53) 172.0623 estimate D2E/DX2 ! ! D155 D(47,48,49,60) -74.1428 estimate D2E/DX2 ! ! D156 D(52,48,49,50) 169.5477 estimate D2E/DX2 ! ! D157 D(52,48,49,53) -68.9658 estimate D2E/DX2 ! ! D158 D(52,48,49,60) 44.8291 estimate D2E/DX2 ! ! D159 D(58,48,49,50) -71.1779 estimate D2E/DX2 ! ! D160 D(58,48,49,53) 50.3086 estimate D2E/DX2 ! ! D161 D(58,48,49,60) 164.1035 estimate D2E/DX2 ! ! D162 D(47,48,58,59) 68.4138 estimate D2E/DX2 ! ! D163 D(49,48,58,59) -169.6807 estimate D2E/DX2 ! ! D164 D(52,48,58,59) -51.3747 estimate D2E/DX2 ! ! D165 D(48,49,50,34) -133.9395 estimate D2E/DX2 ! ! D166 D(48,49,50,46) -15.2638 estimate D2E/DX2 ! ! D167 D(48,49,50,54) 105.442 estimate D2E/DX2 ! ! D168 D(53,49,50,34) 105.1326 estimate D2E/DX2 ! ! D169 D(53,49,50,46) -136.1916 estimate D2E/DX2 ! ! D170 D(53,49,50,54) -15.4858 estimate D2E/DX2 ! ! D171 D(60,49,50,34) -10.1436 estimate D2E/DX2 ! ! D172 D(60,49,50,46) 108.5321 estimate D2E/DX2 ! ! D173 D(60,49,50,54) -130.7621 estimate D2E/DX2 ! ! D174 D(48,49,60,61) 76.3465 estimate D2E/DX2 ! ! D175 D(50,49,60,61) -49.4329 estimate D2E/DX2 ! ! D176 D(53,49,60,61) -167.534 estimate D2E/DX2 ! ! D177 D(47,57,73,69) 145.1915 estimate D2E/DX2 ! ! D178 D(47,57,73,72) -95.7159 estimate D2E/DX2 ! ! D179 D(47,57,73,77) 26.2791 estimate D2E/DX2 ! ! D180 D(46,62,63,65) -177.6824 estimate D2E/DX2 ! ! D181 D(64,62,63,65) 5.588 estimate D2E/DX2 ! ! D182 D(62,63,65,66) -63.8059 estimate D2E/DX2 ! ! D183 D(62,63,65,67) 57.5347 estimate D2E/DX2 ! ! D184 D(62,63,65,68) 176.769 estimate D2E/DX2 ! ! D185 D(74,69,73,57) -155.1756 estimate D2E/DX2 ! ! D186 D(74,69,73,72) 84.5178 estimate D2E/DX2 ! ! D187 D(74,69,73,77) -35.481 estimate D2E/DX2 ! ! D188 D(79,69,73,57) 88.5452 estimate D2E/DX2 ! ! D189 D(79,69,73,72) -31.7613 estimate D2E/DX2 ! ! D190 D(79,69,73,77) -151.7602 estimate D2E/DX2 ! ! D191 D(86,69,73,57) -35.2359 estimate D2E/DX2 ! ! D192 D(86,69,73,72) -155.5424 estimate D2E/DX2 ! ! D193 D(86,69,73,77) 84.4587 estimate D2E/DX2 ! ! D194 D(73,69,79,70) -29.974 estimate D2E/DX2 ! ! D195 D(74,69,79,70) -149.1394 estimate D2E/DX2 ! ! D196 D(86,69,79,70) 94.8548 estimate D2E/DX2 ! ! D197 D(73,69,86,87) 136.0968 estimate D2E/DX2 ! ! D198 D(73,69,86,88) -44.0636 estimate D2E/DX2 ! ! D199 D(74,69,86,87) -103.3791 estimate D2E/DX2 ! ! D200 D(74,69,86,88) 76.4605 estimate D2E/DX2 ! ! D201 D(79,69,86,87) 10.0722 estimate D2E/DX2 ! ! D202 D(79,69,86,88) -170.0882 estimate D2E/DX2 ! ! D203 D(78,70,71,72) 96.587 estimate D2E/DX2 ! ! D204 D(78,70,71,75) -24.3838 estimate D2E/DX2 ! ! D205 D(78,70,71,82) -145.4587 estimate D2E/DX2 ! ! D206 D(79,70,71,72) -28.5731 estimate D2E/DX2 ! ! D207 D(79,70,71,75) -149.5438 estimate D2E/DX2 ! ! D208 D(79,70,71,82) 89.3812 estimate D2E/DX2 ! ! D209 D(80,70,71,72) -142.0225 estimate D2E/DX2 ! ! D210 D(80,70,71,75) 97.0067 estimate D2E/DX2 ! ! D211 D(80,70,71,82) -24.0682 estimate D2E/DX2 ! ! D212 D(71,70,79,69) 63.2398 estimate D2E/DX2 ! ! D213 D(78,70,79,69) -62.6911 estimate D2E/DX2 ! ! D214 D(80,70,79,69) -176.7313 estimate D2E/DX2 ! ! D215 D(71,70,80,81) 63.5548 estimate D2E/DX2 ! ! D216 D(78,70,80,81) -172.567 estimate D2E/DX2 ! ! D217 D(79,70,80,81) -56.3066 estimate D2E/DX2 ! ! D218 D(70,71,72,73) -30.8006 estimate D2E/DX2 ! ! D219 D(70,71,72,76) 88.8558 estimate D2E/DX2 ! ! D220 D(70,71,72,84) -155.1497 estimate D2E/DX2 ! ! D221 D(75,71,72,73) 89.7836 estimate D2E/DX2 ! ! D222 D(75,71,72,76) -150.5601 estimate D2E/DX2 ! ! D223 D(75,71,72,84) -34.5656 estimate D2E/DX2 ! ! D224 D(82,71,72,73) -150.0579 estimate D2E/DX2 ! ! D225 D(82,71,72,76) -30.4016 estimate D2E/DX2 ! ! D226 D(82,71,72,84) 85.5929 estimate D2E/DX2 ! ! D227 D(70,71,82,83) 75.3755 estimate D2E/DX2 ! ! D228 D(72,71,82,83) -164.2381 estimate D2E/DX2 ! ! D229 D(75,71,82,83) -44.7037 estimate D2E/DX2 ! ! D230 D(71,72,73,57) -55.2885 estimate D2E/DX2 ! ! D231 D(71,72,73,69) 62.0675 estimate D2E/DX2 ! ! D232 D(71,72,73,77) -177.9564 estimate D2E/DX2 ! ! D233 D(76,72,73,57) -175.3563 estimate D2E/DX2 ! ! D234 D(76,72,73,69) -58.0003 estimate D2E/DX2 ! ! D235 D(76,72,73,77) 61.9758 estimate D2E/DX2 ! ! D236 D(84,72,73,57) 69.8799 estimate D2E/DX2 ! ! D237 D(84,72,73,69) -172.7641 estimate D2E/DX2 ! ! D238 D(84,72,73,77) -52.7879 estimate D2E/DX2 ! ! D239 D(71,72,84,85) 50.2403 estimate D2E/DX2 ! ! D240 D(73,72,84,85) -73.4934 estimate D2E/DX2 ! ! D241 D(76,72,84,85) 169.1403 estimate D2E/DX2 ! ! D242 D(69,86,87,89) 0.4368 estimate D2E/DX2 ! ! D243 D(88,86,87,89) -179.4205 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 509 maximum allowed number of steps= 534. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:35:30 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.091883 -0.509930 1.416944 2 6 0 -5.973072 0.005739 -0.930962 3 6 0 -6.884599 1.226707 -0.702641 4 6 0 -7.696850 1.197101 0.604292 5 6 0 -7.037911 0.405197 1.678900 6 1 0 -7.611611 1.252532 -1.568197 7 1 0 -7.833591 2.262334 0.958262 8 1 0 -7.336502 0.619906 2.716475 9 1 0 -6.423619 -0.667784 -1.726249 10 8 0 -5.675962 -0.862686 0.148419 11 8 0 -4.721335 0.376434 -1.486201 12 8 0 -6.146890 2.432397 -0.672311 13 1 0 -5.669096 2.497067 -1.515750 14 8 0 -8.966634 0.655238 0.253710 15 1 0 -9.470302 0.569387 1.072220 16 6 0 -5.404629 -1.271065 2.493617 17 8 0 -5.047671 -2.578382 2.372979 18 8 0 -5.133726 -0.793217 3.597710 19 6 0 -5.312943 -3.266976 1.150865 20 1 0 -5.117965 -4.338043 1.411579 21 1 0 -6.373388 -3.118252 0.836173 22 1 0 -4.609838 -2.914059 0.354497 23 6 0 -2.431261 -0.242378 -1.107879 24 6 0 -0.851508 1.542328 -1.185214 25 6 0 -1.805277 2.416934 -0.346153 26 6 0 -3.270430 2.132239 -0.723562 27 6 0 -3.612386 0.632808 -0.627392 28 1 0 -1.884191 -0.661059 -0.208152 29 1 0 -1.581125 3.502470 -0.555960 30 1 0 -3.940017 2.715781 -0.024871 31 1 0 -3.842135 0.372975 0.440955 32 1 0 -0.295574 2.127106 -1.972907 33 8 0 -1.510966 0.513402 -1.897570 34 8 0 0.025658 0.901725 -0.273981 35 8 0 -1.606813 2.276003 1.041678 36 1 0 -1.588004 1.330527 1.244887 37 8 0 -3.554800 2.647543 -2.008011 38 1 0 -3.181991 2.032181 -2.656094 39 6 0 -2.888483 -1.407339 -1.956066 40 8 0 -2.677918 -1.244953 -3.291104 41 8 0 -3.394073 -2.455745 -1.551138 42 6 0 -3.084171 -2.324453 -4.136632 43 1 0 -4.184077 -2.488985 -4.041252 44 1 0 -2.808659 -1.971411 -5.160737 45 1 0 -2.531636 -3.254269 -3.860104 46 6 0 2.432576 0.749603 -0.546563 47 6 0 3.100896 -0.815058 1.097190 48 6 0 2.326756 -1.838348 0.234741 49 6 0 0.962451 -1.279843 -0.216918 50 6 0 1.064760 0.122628 -0.863795 51 1 0 3.213407 0.255043 -1.199312 52 1 0 2.155798 -2.759438 0.860640 53 1 0 0.509677 -2.000819 -0.955902 54 1 0 0.938754 0.048935 -1.977550 55 1 0 2.926357 -0.953780 2.199174 56 8 0 2.746665 0.530129 0.831330 57 8 0 4.467437 -0.874817 0.721815 58 8 0 3.042575 -2.165360 -0.938772 59 1 0 3.825366 -2.665631 -0.659492 60 8 0 0.067994 -1.275341 0.876259 61 1 0 0.305088 -0.529871 1.446707 62 6 0 2.495244 2.235788 -0.790069 63 8 0 3.470539 2.851470 -0.061389 64 8 0 1.832469 2.902472 -1.585512 65 6 0 3.568158 4.273626 -0.192010 66 1 0 3.841951 4.537313 -1.241625 67 1 0 2.596251 4.748374 0.083994 68 1 0 4.377847 4.545970 0.529295 69 6 0 6.596927 -1.696941 1.392238 70 6 0 7.100561 0.043795 -0.187935 71 6 0 6.490661 1.185687 0.653460 72 6 0 5.919331 0.651796 1.976641 73 6 0 5.416034 -0.792431 1.787531 74 1 0 7.138171 -2.038417 2.323210 75 1 0 5.671963 1.683035 0.059544 76 1 0 6.725872 0.657423 2.766472 77 1 0 4.966004 -1.162276 2.749107 78 1 0 6.380725 -0.342898 -0.960724 79 8 0 7.588240 -1.026931 0.629744 80 8 0 8.264782 0.437296 -0.852012 81 1 0 8.928753 0.659159 -0.179665 82 8 0 7.506320 2.117969 0.983426 83 1 0 7.684563 2.628632 0.182719 84 8 0 4.906529 1.475689 2.496105 85 1 0 4.260857 1.650233 1.792131 86 6 0 6.122209 -2.923379 0.633965 87 8 0 6.792893 -3.325406 -0.475514 88 8 0 5.153962 -3.626963 0.928968 89 1 0 7.547187 -2.735265 -0.646242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1181699 0.0258741 0.0245533 Leave Link 202 at Sat Mar 29 09:35:30 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 7922.2124861487 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 09:35:30 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= 9.06D-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= 695 708 725 727 745 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:35:32 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:35:33 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.77694133386 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sat Mar 29 09:35:36 2014, MaxMem= 1048576000 cpu: 29.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2855.84957972776 DIIS: error= 1.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.84957972776 IErMin= 1 ErrMin= 1.55D-02 ErrMax= 1.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D+00 BMatP= 1.37D+00 IDIUse=3 WtCom= 8.45D-01 WtEn= 1.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.169 Goal= None Shift= 0.000 GapD= 0.169 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.05D-03 MaxDP=2.26D-01 OVMax= 2.53D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.52D-03 CP: 9.95D-01 E= -2856.07601505656 Delta-E= -0.226435328794 Rises=F Damp=T DIIS: error= 1.02D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.07601505656 IErMin= 2 ErrMin= 1.02D-02 ErrMax= 1.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-01 BMatP= 1.37D+00 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 Coeff-Com: 0.236D+00 0.764D+00 Coeff-En: 0.387D+00 0.613D+00 Coeff: 0.252D+00 0.748D+00 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=9.67D-04 MaxDP=7.63D-02 DE=-2.26D-01 OVMax= 2.00D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 8.24D-04 CP: 9.89D-01 6.71D-01 E= -2856.74032063969 Delta-E= -0.664305583137 Rises=F Damp=F DIIS: error= 1.15D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.74032063969 IErMin= 2 ErrMin= 1.02D-02 ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-01 BMatP= 2.40D-01 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: 0.799D-01 0.456D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.707D-01 0.404D+00 0.525D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.40D-04 MaxDP=7.15D-02 DE=-6.64D-01 OVMax= 1.08D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.49D-04 CP: 9.92D-01 7.85D-01 3.86D-01 E= -2856.84878985878 Delta-E= -0.108469219082 Rises=F Damp=F DIIS: error= 6.17D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.84878985878 IErMin= 4 ErrMin= 6.17D-03 ErrMax= 6.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-02 BMatP= 1.75D-01 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.17D-02 Coeff-Com: 0.127D-01 0.120D+00 0.351D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.245D+00 0.755D+00 Coeff: 0.119D-01 0.113D+00 0.345D+00 0.531D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=3.18D-02 DE=-1.08D-01 OVMax= 3.36D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.18D-04 CP: 9.92D-01 7.46D-01 5.42D-01 5.06D-01 E= -2856.88396611769 Delta-E= -0.035176258920 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.88396611769 IErMin= 5 ErrMin= 1.36D-03 ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-03 BMatP= 4.94D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.187D-02 0.206D-01 0.143D+00 0.304D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.148D-02 0.999D+00 Coeff: 0.185D-02 0.203D-01 0.141D+00 0.300D+00 0.537D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.40D-05 MaxDP=7.89D-03 DE=-3.52D-02 OVMax= 8.95D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.51D-05 CP: 9.92D-01 7.49D-01 5.52D-01 5.84D-01 5.09D-01 E= -2856.88632731076 Delta-E= -0.002361193065 Rises=F Damp=F DIIS: error= 4.48D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.88632731076 IErMin= 6 ErrMin= 4.48D-04 ErrMax= 4.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 3.05D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: 0.745D-04 0.400D-03 0.462D-01 0.116D+00 0.297D+00 0.540D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.741D-04 0.398D-03 0.460D-01 0.116D+00 0.296D+00 0.542D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=2.46D-03 DE=-2.36D-03 OVMax= 2.85D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.26D-05 CP: 9.92D-01 7.49D-01 5.52D-01 5.88D-01 5.71D-01 CP: 5.82D-01 E= -2856.88648094190 Delta-E= -0.000153631141 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.88648094190 IErMin= 7 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-05 BMatP= 2.38D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.898D-04-0.181D-02 0.175D-01 0.481D-01 0.150D+00 0.363D+00 Coeff-Com: 0.424D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.125D+00 Coeff-En: 0.875D+00 Coeff: -0.897D-04-0.180D-02 0.175D-01 0.479D-01 0.150D+00 0.362D+00 Coeff: 0.425D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.91D-06 MaxDP=1.04D-03 DE=-1.54D-04 OVMax= 1.16D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 4.03D-06 CP: 9.92D-01 7.48D-01 5.51D-01 5.89D-01 5.76D-01 CP: 6.25D-01 4.78D-01 E= -2856.88651787987 Delta-E= -0.000036937970 Rises=F Damp=F DIIS: error= 6.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.88651787987 IErMin= 8 ErrMin= 6.48D-05 ErrMax= 6.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 4.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-05-0.113D-02 0.519D-02 0.143D-01 0.550D-01 0.147D+00 Coeff-Com: 0.243D+00 0.536D+00 Coeff: 0.610D-05-0.113D-02 0.519D-02 0.143D-01 0.550D-01 0.147D+00 Coeff: 0.243D+00 0.536D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.11D-04 DE=-3.69D-05 OVMax= 2.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2856.88649238581 Delta-E= 0.000025494061 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.88649238581 IErMin= 1 ErrMin= 6.62D-05 ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-06 BMatP= 8.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.11D-04 DE= 2.55D-05 OVMax= 3.27D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 E= -2856.88649903785 Delta-E= -0.000006652044 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.88649903785 IErMin= 2 ErrMin= 2.72D-05 ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 8.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D+00 0.824D+00 Coeff: 0.176D+00 0.824D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=3.23D-04 DE=-6.65D-06 OVMax= 4.90D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.99D-06 CP: 1.00D+00 1.00D+00 E= -2856.88649722290 Delta-E= 0.000001814951 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.88649903785 IErMin= 2 ErrMin= 2.72D-05 ErrMax= 4.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.623D+00 0.380D+00 Coeff: -0.380D-02 0.623D+00 0.380D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.37D-04 DE= 1.81D-06 OVMax= 3.42D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.06D-07 CP: 1.00D+00 1.01D+00 3.78D-01 E= -2856.88650008734 Delta-E= -0.000002864434 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.88650008734 IErMin= 4 ErrMin= 3.73D-06 ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-02 0.378D+00 0.239D+00 0.388D+00 Coeff: -0.543D-02 0.378D+00 0.239D+00 0.388D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=2.68D-05 DE=-2.86D-06 OVMax= 3.06D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.01D+00 3.89D-01 5.39D-01 E= -2856.88650012197 Delta-E= -0.000000034632 Rises=F Damp=F DIIS: error= 8.65D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.88650012197 IErMin= 5 ErrMin= 8.65D-07 ErrMax= 8.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.147D+00 0.935D-01 0.190D+00 0.572D+00 Coeff: -0.238D-02 0.147D+00 0.935D-01 0.190D+00 0.572D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=5.22D-06 DE=-3.46D-08 OVMax= 6.64D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.52D-08 CP: 1.00D+00 1.01D+00 3.89D-01 5.43D-01 8.44D-01 E= -2856.88650012299 Delta-E= -0.000000001022 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.88650012299 IErMin= 6 ErrMin= 4.67D-07 ErrMax= 4.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 9.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-03 0.310D-01 0.199D-01 0.540D-01 0.337D+00 0.558D+00 Coeff: -0.592D-03 0.310D-01 0.199D-01 0.540D-01 0.337D+00 0.558D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=3.14D-06 DE=-1.02D-09 OVMax= 5.19D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.01D+00 3.89D-01 5.52D-01 8.88D-01 CP: 7.14D-01 E= -2856.88650012307 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.88650012307 IErMin= 7 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-04-0.231D-02-0.140D-02 0.603D-02 0.135D+00 0.376D+00 Coeff-Com: 0.487D+00 Coeff: -0.289D-04-0.231D-02-0.140D-02 0.603D-02 0.135D+00 0.376D+00 Coeff: 0.487D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.12D-09 MaxDP=1.35D-06 DE=-8.19D-11 OVMax= 1.48D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.30D-09 CP: 1.00D+00 1.01D+00 3.89D-01 5.54D-01 8.99D-01 CP: 7.53D-01 5.77D-01 E= -2856.88650012306 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.88650012307 IErMin= 8 ErrMin= 5.55D-08 ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-12 BMatP= 4.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-04-0.429D-02-0.270D-02-0.133D-02 0.500D-01 0.174D+00 Coeff-Com: 0.284D+00 0.500D+00 Coeff: 0.358D-04-0.429D-02-0.270D-02-0.133D-02 0.500D-01 0.174D+00 Coeff: 0.284D+00 0.500D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.34D-09 MaxDP=3.20D-07 DE= 1.27D-11 OVMax= 2.67D-07 SCF Done: E(RB3LYP) = -2856.88650012 A.U. after 16 cycles NFock= 16 Conv=0.23D-08 -V/T= 2.0088 KE= 2.831854088722D+03 PE=-2.253746377017D+04 EE= 8.926510695181D+03 Leave Link 502 at Sat Mar 29 09:39:35 2014, MaxMem= 1048576000 cpu: 1899.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21953 -19.20959 -19.20478 -19.19570 -19.19505 Alpha occ. eigenvalues -- -19.19148 -19.19014 -19.18314 -19.17656 -19.17607 Alpha occ. eigenvalues -- -19.17535 -19.17431 -19.17213 -19.16663 -19.16534 Alpha occ. eigenvalues -- -19.15806 -19.15715 -19.15658 -19.15204 -19.15035 Alpha occ. eigenvalues -- -19.14988 -19.14712 -19.14408 -19.12590 -10.34670 Alpha occ. eigenvalues -- -10.34037 -10.32798 -10.31809 -10.31666 -10.31423 Alpha occ. eigenvalues -- -10.31219 -10.29815 -10.28922 -10.28134 -10.27672 Alpha occ. eigenvalues -- -10.27606 -10.26774 -10.26616 -10.26488 -10.26360 Alpha occ. eigenvalues -- -10.26093 -10.26073 -10.26011 -10.25803 -10.25672 Alpha occ. eigenvalues -- -10.25549 -10.25039 -10.24626 -10.24327 -10.22727 Alpha occ. eigenvalues -- -10.20629 -1.12896 -1.12244 -1.11656 -1.11067 Alpha occ. eigenvalues -- -1.10766 -1.10133 -1.09634 -1.08739 -1.05734 Alpha occ. eigenvalues -- -1.05169 -1.05055 -1.04622 -1.03832 -1.03558 Alpha occ. eigenvalues -- -1.03378 -1.03221 -1.02812 -1.02717 -1.02252 Alpha occ. eigenvalues -- -1.02138 -1.01921 -1.01714 -1.00947 -0.99752 Alpha occ. eigenvalues -- -0.82474 -0.81611 -0.80821 -0.80359 -0.78549 Alpha occ. eigenvalues -- -0.78329 -0.77516 -0.76648 -0.74174 -0.72635 Alpha occ. eigenvalues -- -0.70582 -0.69745 -0.69081 -0.68767 -0.68512 Alpha occ. eigenvalues -- -0.67433 -0.66592 -0.65516 -0.63984 -0.62735 Alpha occ. eigenvalues -- -0.60996 -0.60501 -0.59933 -0.59389 -0.58258 Alpha occ. eigenvalues -- -0.57515 -0.57061 -0.56713 -0.56355 -0.55890 Alpha occ. eigenvalues -- -0.55590 -0.55490 -0.54847 -0.54444 -0.54200 Alpha occ. eigenvalues -- -0.53641 -0.52670 -0.52442 -0.52190 -0.51590 Alpha occ. eigenvalues -- -0.51339 -0.50631 -0.50420 -0.50200 -0.50068 Alpha occ. eigenvalues -- -0.50019 -0.49689 -0.48912 -0.48463 -0.48382 Alpha occ. eigenvalues -- -0.47750 -0.47425 -0.46998 -0.46540 -0.46302 Alpha occ. eigenvalues -- -0.46205 -0.45931 -0.45844 -0.45715 -0.45315 Alpha occ. eigenvalues -- -0.44311 -0.43974 -0.43799 -0.43672 -0.43332 Alpha occ. eigenvalues -- -0.43175 -0.43013 -0.42229 -0.41905 -0.41735 Alpha occ. eigenvalues -- -0.41572 -0.40945 -0.40451 -0.40196 -0.40017 Alpha occ. eigenvalues -- -0.39809 -0.39679 -0.39028 -0.38468 -0.38401 Alpha occ. eigenvalues -- -0.38140 -0.37976 -0.37609 -0.37271 -0.36934 Alpha occ. eigenvalues -- -0.36800 -0.36380 -0.36226 -0.35766 -0.35505 Alpha occ. eigenvalues -- -0.34925 -0.34719 -0.34528 -0.34101 -0.33492 Alpha occ. eigenvalues -- -0.33419 -0.32946 -0.32914 -0.32468 -0.32315 Alpha occ. eigenvalues -- -0.32235 -0.31633 -0.31480 -0.30829 -0.30570 Alpha occ. eigenvalues -- -0.30075 -0.29841 -0.29443 -0.29300 -0.28983 Alpha occ. eigenvalues -- -0.28606 -0.28231 -0.27887 -0.27663 -0.27457 Alpha occ. eigenvalues -- -0.27149 -0.26991 -0.26686 -0.26323 -0.25572 Alpha occ. eigenvalues -- -0.24510 Alpha virt. eigenvalues -- -0.04871 -0.02943 -0.02447 -0.00739 0.02585 Alpha virt. eigenvalues -- 0.03939 0.04183 0.04336 0.05642 0.06122 Alpha virt. eigenvalues -- 0.06539 0.06834 0.07164 0.08002 0.08048 Alpha virt. eigenvalues -- 0.08220 0.08590 0.09161 0.09924 0.09990 Alpha virt. eigenvalues -- 0.10510 0.10610 0.10907 0.11117 0.11368 Alpha virt. eigenvalues -- 0.11723 0.11932 0.12241 0.12335 0.12825 Alpha virt. eigenvalues -- 0.13117 0.13322 0.13773 0.13925 0.13981 Alpha virt. eigenvalues -- 0.14386 0.14563 0.14761 0.14880 0.14971 Alpha virt. eigenvalues -- 0.15268 0.15508 0.15528 0.15969 0.16177 Alpha virt. eigenvalues -- 0.16432 0.16592 0.17182 0.17378 0.17491 Alpha virt. eigenvalues -- 0.17677 0.18798 0.18970 0.19190 0.19454 Alpha virt. eigenvalues -- 0.19809 0.20102 0.20366 0.20590 0.20702 Alpha virt. eigenvalues -- 0.21226 0.21551 0.22296 0.22419 0.22575 Alpha virt. eigenvalues -- 0.22766 0.23122 0.23977 0.24314 0.24743 Alpha virt. eigenvalues -- 0.25011 0.25402 0.25692 0.26191 0.27251 Alpha virt. eigenvalues -- 0.27470 0.27948 0.29305 0.29910 0.30230 Alpha virt. eigenvalues -- 0.30665 0.31528 0.32212 0.32731 0.33734 Alpha virt. eigenvalues -- 0.33877 0.34478 0.35077 0.35573 0.35638 Alpha virt. eigenvalues -- 0.37064 0.37204 0.37729 0.38696 0.39706 Alpha virt. eigenvalues -- 0.40964 0.43455 0.47378 0.48239 0.48754 Alpha virt. eigenvalues -- 0.49412 0.49645 0.50168 0.50353 0.50977 Alpha virt. eigenvalues -- 0.51415 0.51700 0.51801 0.52336 0.52915 Alpha virt. eigenvalues -- 0.53350 0.53596 0.54116 0.54439 0.54574 Alpha virt. eigenvalues -- 0.54874 0.55338 0.55870 0.56196 0.56431 Alpha virt. eigenvalues -- 0.56998 0.57127 0.57485 0.57696 0.57823 Alpha virt. eigenvalues -- 0.58037 0.58691 0.58891 0.58954 0.59092 Alpha virt. eigenvalues -- 0.59395 0.59670 0.59871 0.60095 0.60182 Alpha virt. eigenvalues -- 0.60400 0.61387 0.61834 0.62683 0.62886 Alpha virt. eigenvalues -- 0.63312 0.63439 0.63964 0.64269 0.64968 Alpha virt. eigenvalues -- 0.65383 0.66091 0.66282 0.67086 0.67249 Alpha virt. eigenvalues -- 0.68215 0.68299 0.68693 0.69116 0.69382 Alpha virt. eigenvalues -- 0.69958 0.70187 0.70701 0.71150 0.71822 Alpha virt. eigenvalues -- 0.72356 0.72641 0.73063 0.73657 0.74119 Alpha virt. eigenvalues -- 0.74677 0.75316 0.75892 0.76378 0.76738 Alpha virt. eigenvalues -- 0.77203 0.77501 0.77763 0.77861 0.78144 Alpha virt. eigenvalues -- 0.78556 0.79004 0.79425 0.79615 0.79838 Alpha virt. eigenvalues -- 0.80466 0.80494 0.81030 0.81405 0.81808 Alpha virt. eigenvalues -- 0.81948 0.82138 0.82424 0.82675 0.82839 Alpha virt. eigenvalues -- 0.83104 0.83381 0.83543 0.84299 0.84391 Alpha virt. eigenvalues -- 0.84640 0.84954 0.85054 0.85232 0.85536 Alpha virt. eigenvalues -- 0.85781 0.86090 0.86506 0.86729 0.87278 Alpha virt. eigenvalues -- 0.87688 0.88269 0.88629 0.88795 0.89160 Alpha virt. eigenvalues -- 0.89464 0.89959 0.90166 0.90371 0.90821 Alpha virt. eigenvalues -- 0.91126 0.91586 0.91865 0.92428 0.92993 Alpha virt. eigenvalues -- 0.93132 0.93722 0.94245 0.94570 0.94750 Alpha virt. eigenvalues -- 0.95379 0.95763 0.96143 0.96558 0.96802 Alpha virt. eigenvalues -- 0.98175 0.98478 0.98830 0.99291 0.99772 Alpha virt. eigenvalues -- 0.99990 1.00047 1.00365 1.01522 1.02023 Alpha virt. eigenvalues -- 1.02184 1.03194 1.03271 1.03873 1.04518 Alpha virt. eigenvalues -- 1.04918 1.05333 1.05780 1.06285 1.07038 Alpha virt. eigenvalues -- 1.07467 1.07875 1.08281 1.08566 1.09689 Alpha virt. eigenvalues -- 1.10071 1.10593 1.10808 1.11091 1.11601 Alpha virt. eigenvalues -- 1.11712 1.12613 1.13627 1.13917 1.14627 Alpha virt. eigenvalues -- 1.14796 1.15843 1.15940 1.16214 1.16460 Alpha virt. eigenvalues -- 1.17656 1.18596 1.18799 1.19173 1.19725 Alpha virt. eigenvalues -- 1.20076 1.20529 1.21266 1.21889 1.22206 Alpha virt. eigenvalues -- 1.22660 1.23697 1.24026 1.24495 1.25382 Alpha virt. eigenvalues -- 1.26264 1.26713 1.27602 1.28259 1.29173 Alpha virt. eigenvalues -- 1.30433 1.31218 1.32479 1.32793 1.33080 Alpha virt. eigenvalues -- 1.33585 1.34222 1.35299 1.36752 1.37059 Alpha virt. eigenvalues -- 1.37299 1.37724 1.38184 1.38480 1.39823 Alpha virt. eigenvalues -- 1.40641 1.41501 1.42016 1.42164 1.42589 Alpha virt. eigenvalues -- 1.42725 1.44160 1.44554 1.45845 1.46396 Alpha virt. eigenvalues -- 1.46861 1.47731 1.48527 1.49044 1.49798 Alpha virt. eigenvalues -- 1.49961 1.50592 1.51077 1.51502 1.51810 Alpha virt. eigenvalues -- 1.52372 1.52463 1.53111 1.54028 1.54410 Alpha virt. eigenvalues -- 1.54693 1.55565 1.55945 1.56968 1.57250 Alpha virt. eigenvalues -- 1.58176 1.59593 1.59726 1.60410 1.61113 Alpha virt. eigenvalues -- 1.61541 1.61794 1.62135 1.62706 1.63116 Alpha virt. eigenvalues -- 1.63800 1.64642 1.64909 1.65687 1.66642 Alpha virt. eigenvalues -- 1.67177 1.67607 1.67907 1.68800 1.69440 Alpha virt. eigenvalues -- 1.70301 1.70385 1.70722 1.71165 1.71309 Alpha virt. eigenvalues -- 1.71858 1.72061 1.72241 1.72497 1.72966 Alpha virt. eigenvalues -- 1.73341 1.73815 1.74010 1.74550 1.74902 Alpha virt. eigenvalues -- 1.75671 1.76050 1.76431 1.76774 1.76868 Alpha virt. eigenvalues -- 1.77666 1.78067 1.78404 1.78674 1.78838 Alpha virt. eigenvalues -- 1.79212 1.79900 1.80098 1.80622 1.80965 Alpha virt. eigenvalues -- 1.81121 1.81718 1.81850 1.82212 1.82909 Alpha virt. eigenvalues -- 1.83298 1.83699 1.83766 1.84151 1.84565 Alpha virt. eigenvalues -- 1.85140 1.85790 1.86371 1.86634 1.87206 Alpha virt. eigenvalues -- 1.88034 1.88178 1.88880 1.89220 1.89367 Alpha virt. eigenvalues -- 1.90213 1.90773 1.91185 1.91847 1.92433 Alpha virt. eigenvalues -- 1.92717 1.93176 1.93710 1.93908 1.94229 Alpha virt. eigenvalues -- 1.94771 1.95239 1.95710 1.96533 1.96610 Alpha virt. eigenvalues -- 1.97309 1.98137 1.98656 1.99108 1.99420 Alpha virt. eigenvalues -- 2.00429 2.00757 2.01864 2.01900 2.02123 Alpha virt. eigenvalues -- 2.02544 2.03421 2.03785 2.04001 2.04801 Alpha virt. eigenvalues -- 2.05108 2.05371 2.05481 2.06273 2.06436 Alpha virt. eigenvalues -- 2.07017 2.08279 2.08362 2.08516 2.09125 Alpha virt. eigenvalues -- 2.09541 2.09709 2.09943 2.10051 2.10209 Alpha virt. eigenvalues -- 2.10862 2.11611 2.12079 2.12912 2.12945 Alpha virt. eigenvalues -- 2.13732 2.14004 2.14658 2.15490 2.15804 Alpha virt. eigenvalues -- 2.16943 2.17054 2.17832 2.18966 2.19602 Alpha virt. eigenvalues -- 2.20675 2.21289 2.21841 2.21990 2.22779 Alpha virt. eigenvalues -- 2.23384 2.24024 2.24736 2.25593 2.25818 Alpha virt. eigenvalues -- 2.25945 2.26312 2.27475 2.27795 2.28024 Alpha virt. eigenvalues -- 2.28312 2.29004 2.30485 2.30910 2.31023 Alpha virt. eigenvalues -- 2.31292 2.32007 2.32545 2.33510 2.34113 Alpha virt. eigenvalues -- 2.35088 2.36278 2.37470 2.38069 2.38521 Alpha virt. eigenvalues -- 2.38909 2.39325 2.39902 2.40890 2.42207 Alpha virt. eigenvalues -- 2.42785 2.43520 2.44240 2.45191 2.45481 Alpha virt. eigenvalues -- 2.45927 2.46822 2.47065 2.48773 2.49145 Alpha virt. eigenvalues -- 2.49175 2.50053 2.50526 2.51424 2.52009 Alpha virt. eigenvalues -- 2.52239 2.53015 2.53446 2.54159 2.54389 Alpha virt. eigenvalues -- 2.54655 2.56053 2.56505 2.57285 2.57358 Alpha virt. eigenvalues -- 2.58284 2.58674 2.59130 2.59263 2.61265 Alpha virt. eigenvalues -- 2.61731 2.62439 2.62713 2.63415 2.64430 Alpha virt. eigenvalues -- 2.65071 2.65134 2.65760 2.66514 2.67496 Alpha virt. eigenvalues -- 2.67897 2.70368 2.71120 2.71799 2.72868 Alpha virt. eigenvalues -- 2.73866 2.74028 2.74604 2.75072 2.76137 Alpha virt. eigenvalues -- 2.76652 2.78597 2.79333 2.80173 2.80451 Alpha virt. eigenvalues -- 2.80672 2.81957 2.83995 2.84490 2.85253 Alpha virt. eigenvalues -- 2.85353 2.86361 2.86782 2.88501 2.89766 Alpha virt. eigenvalues -- 2.90848 2.91258 2.92319 2.93181 2.93276 Alpha virt. eigenvalues -- 2.93716 2.94878 2.96713 2.96893 2.97584 Alpha virt. eigenvalues -- 2.98801 2.99005 2.99368 3.00556 3.00986 Alpha virt. eigenvalues -- 3.02241 3.04395 3.06102 3.07053 3.07641 Alpha virt. eigenvalues -- 3.07833 3.09002 3.09939 3.12573 3.14816 Alpha virt. eigenvalues -- 3.17206 3.18850 3.19811 3.27623 3.72381 Alpha virt. eigenvalues -- 3.75001 3.76905 3.82558 3.84148 3.87039 Alpha virt. eigenvalues -- 3.89343 3.94018 3.95033 3.97796 3.97942 Alpha virt. eigenvalues -- 4.01920 4.05100 4.07320 4.09313 4.13226 Alpha virt. eigenvalues -- 4.14156 4.16477 4.21197 4.21888 4.22026 Alpha virt. eigenvalues -- 4.23616 4.26079 4.26997 4.27517 4.28098 Alpha virt. eigenvalues -- 4.31541 4.32349 4.35760 4.36455 4.38970 Alpha virt. eigenvalues -- 4.39640 4.40000 4.40662 4.41408 4.43227 Alpha virt. eigenvalues -- 4.44251 4.48198 4.50363 4.53362 4.57322 Alpha virt. eigenvalues -- 4.59393 4.67488 4.70576 4.71489 4.74452 Alpha virt. eigenvalues -- 4.75492 4.80556 4.86754 4.93126 4.98412 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.294710 2 C 0.355473 3 C 0.072999 4 C 0.087506 5 C -0.193003 6 H 0.151126 7 H 0.156252 8 H 0.175037 9 H 0.154835 10 O -0.519290 11 O -0.525369 12 O -0.636406 13 H 0.428923 14 O -0.621985 15 H 0.393439 16 C 0.537016 17 O -0.419762 18 O -0.456159 19 C -0.247857 20 H 0.156800 21 H 0.145664 22 H 0.217518 23 C -0.012256 24 C 0.324056 25 C 0.062200 26 C 0.087654 27 C 0.101658 28 H 0.207807 29 H 0.162253 30 H 0.185983 31 H 0.164480 32 H 0.186144 33 O -0.513165 34 O -0.525255 35 O -0.614012 36 H 0.399883 37 O -0.637245 38 H 0.408422 39 C 0.638863 40 O -0.437612 41 O -0.488040 42 C -0.206372 43 H 0.166027 44 H 0.163103 45 H 0.169965 46 C 0.009172 47 C 0.338033 48 C 0.056382 49 C 0.099768 50 C 0.117692 51 H 0.202456 52 H 0.162875 53 H 0.169182 54 H 0.173807 55 H 0.164516 56 O -0.510065 57 O -0.516892 58 O -0.647577 59 H 0.436414 60 O -0.613970 61 H 0.407303 62 C 0.646332 63 O -0.452412 64 O -0.486227 65 C -0.218251 66 H 0.171382 67 H 0.183714 68 H 0.175750 69 C 0.013616 70 C 0.318357 71 C 0.070340 72 C 0.144266 73 C 0.064246 74 H 0.193194 75 H 0.146046 76 H 0.157704 77 H 0.165241 78 H 0.154091 79 O -0.523075 80 O -0.621790 81 H 0.404184 82 O -0.628937 83 H 0.400790 84 O -0.656226 85 H 0.436821 86 C 0.610157 87 O -0.562927 88 O -0.487644 89 H 0.430158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.294710 2 C 0.510307 3 C 0.224124 4 C 0.243758 5 C -0.017966 10 O -0.519290 11 O -0.525369 12 O -0.207483 14 O -0.228547 16 C 0.537016 17 O -0.419762 18 O -0.456159 19 C 0.272125 23 C 0.195550 24 C 0.510200 25 C 0.224454 26 C 0.273638 27 C 0.266138 33 O -0.513165 34 O -0.525255 35 O -0.214130 37 O -0.228823 39 C 0.638863 40 O -0.437612 41 O -0.488040 42 C 0.292723 46 C 0.211628 47 C 0.502549 48 C 0.219257 49 C 0.268950 50 C 0.291499 56 O -0.510065 57 O -0.516892 58 O -0.211163 60 O -0.206667 62 C 0.646332 63 O -0.452412 64 O -0.486227 65 C 0.312594 69 C 0.206810 70 C 0.472449 71 C 0.216386 72 C 0.301970 73 C 0.229487 79 O -0.523075 80 O -0.217606 82 O -0.228147 84 O -0.219405 86 C 0.610157 87 O -0.132769 88 O -0.487644 Electronic spatial extent (au): = 42640.6609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6127 Y= 1.6463 Z= -3.5943 Tot= 5.3555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.4028 YY= -303.5227 ZZ= -300.7647 XY= 16.3919 XZ= 11.2631 YZ= 0.9860 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.8272 YY= -20.2926 ZZ= -17.5346 XY= 16.3919 XZ= 11.2631 YZ= 0.9860 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 80.7757 YYY= 72.6896 ZZZ= -112.8633 XYY= 32.1944 XXY= 24.9454 XXZ= 52.0865 XZZ= 10.4908 YZZ= -42.0187 YYZ= -22.5554 XYZ= -97.0215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37375.7145 YYYY= -6472.9902 ZZZZ= -4256.8907 XXXY= 471.3774 XXXZ= -1536.4708 YYYX= 1063.6059 YYYZ= 278.6431 ZZZX= -337.0466 ZZZY= 368.6454 XXYY= -8124.9726 XXZZ= -7749.0919 YYZZ= -1821.7216 XXYZ= -24.3027 YYXZ= -358.8080 ZZXY= -116.9045 N-N= 7.922212486149D+03 E-N=-2.253746374959D+04 KE= 2.831854088722D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 09:39:36 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 09:39:36 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 09:39:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 09:40:35 2014, MaxMem= 1048576000 cpu: 465.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.42135001D+00 6.47705434D-01-1.41412581D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005545073 -0.002688568 -0.005856578 2 6 0.007630107 -0.028492887 -0.028110996 3 6 -0.013789181 0.016229448 -0.006481175 4 6 -0.006003293 0.014886598 -0.003817343 5 6 0.004919703 0.002447444 0.013746479 6 1 0.009762307 -0.002003310 0.016163015 7 1 0.006285623 -0.015880530 -0.008372289 8 1 0.007533667 -0.005424050 -0.008025308 9 1 0.006999879 0.014959741 0.017192144 10 8 -0.014420602 0.011951035 0.015968549 11 8 -0.007363500 -0.002162472 -0.005102663 12 8 -0.004312857 -0.000703482 0.000574647 13 1 0.007297387 0.001729562 -0.000593074 14 8 -0.005017972 -0.003886386 -0.003510421 15 1 -0.004733884 -0.001984424 0.003606334 16 6 0.022886962 -0.013762815 0.056926107 17 8 -0.008614900 0.017857401 -0.013810280 18 8 -0.015047094 0.008260336 -0.028976277 19 6 0.005172706 -0.018760374 -0.012293766 20 1 -0.005209925 0.014658798 -0.008062940 21 1 0.013650489 -0.005897581 0.002198642 22 1 -0.013028652 -0.010847031 0.010923174 23 6 0.016866574 -0.005708336 0.015760274 24 6 0.016561971 -0.005704511 -0.010514033 25 6 0.000805105 0.023455585 0.000109387 26 6 -0.005428056 0.019670916 0.017044049 27 6 -0.008725746 -0.000185609 0.016015710 28 1 -0.010550031 0.004477809 -0.017649600 29 1 -0.006197526 -0.019900921 0.001419052 30 1 0.015828714 -0.014090396 -0.012471952 31 1 0.003197612 0.003955036 -0.019787699 32 1 -0.009831595 -0.011944648 0.016785972 33 8 -0.010715346 0.007906975 -0.010799727 34 8 0.011693813 0.017590361 -0.007858777 35 8 -0.003332969 0.000806975 0.007471710 36 1 0.002861597 -0.001696298 0.002307377 37 8 -0.002986977 0.004733207 -0.007173580 38 1 0.001178783 -0.002287143 -0.003685625 39 6 -0.015876738 -0.043590264 -0.021897204 40 8 0.003663138 0.014305518 0.017240903 41 8 0.011699805 0.028649501 0.005540086 42 6 -0.001405457 -0.004287516 -0.006502202 43 1 0.014479850 -0.000203507 -0.002851278 44 1 -0.005640171 -0.008920946 0.014125745 45 1 -0.008881987 0.010730672 -0.005430898 46 6 0.009414675 -0.009550965 -0.006091602 47 6 0.009982548 0.013705810 0.001503361 48 6 -0.003395287 -0.018514057 0.002906251 49 6 -0.006522350 -0.023654783 -0.007495259 50 6 -0.002061053 0.006955551 -0.019040409 51 1 -0.012244395 0.008554873 0.010234238 52 1 0.000452356 0.014763097 -0.009454651 53 1 0.011070930 0.011926981 0.013136386 54 1 0.000893335 0.001868540 0.018280373 55 1 0.007174378 0.000642060 -0.018527059 56 8 -0.020701127 0.002803209 0.002884835 57 8 -0.000004504 -0.012259614 0.018877200 58 8 -0.003125957 -0.000302745 -0.003992899 59 1 0.002032010 -0.001579671 0.000838908 60 8 -0.001316009 -0.006924320 0.008176488 61 1 -0.001138098 0.003414255 0.000890380 62 6 -0.002172734 0.046332457 -0.017429088 63 8 -0.006417335 -0.020056466 0.002448104 64 8 0.009393140 -0.027390533 0.014471902 65 6 0.004242714 0.011148441 0.000846560 66 1 -0.003973837 -0.000671527 0.014510638 67 1 0.014036909 -0.004634999 -0.004417225 68 1 -0.013124073 -0.000495133 -0.012294656 69 6 0.014627531 -0.007327940 0.017574181 70 6 0.014848456 -0.007018110 -0.018682254 71 6 -0.005391372 0.004068440 -0.003371640 72 6 0.001306555 0.000522640 0.013152615 73 6 0.001674637 -0.007409669 0.012973417 74 1 -0.011825268 0.003283981 -0.014647676 75 1 0.012367117 -0.009417019 0.009649228 76 1 -0.010192381 -0.002077102 -0.017214817 77 1 0.006366531 0.005482858 -0.015908940 78 1 0.011395199 0.006244392 0.011366659 79 8 -0.007649161 -0.002126123 0.006280156 80 8 -0.009031869 0.005277961 -0.017803147 81 1 -0.003568709 0.001852336 0.004973040 82 8 -0.000605502 0.003530622 0.004589586 83 1 0.002497225 0.001909512 -0.002721004 84 8 0.000360481 0.004096335 0.005040752 85 1 -0.004254129 -0.001176637 -0.002028324 86 6 -0.029428666 -0.050722007 -0.014431342 87 8 0.004923068 0.013900861 0.007966049 88 8 0.017076670 0.027149870 0.008248780 89 1 0.003691091 0.005625425 0.002248230 ------------------------------------------------------------------- Cartesian Forces: Max 0.056926107 RMS 0.012539862 Leave Link 716 at Sat Mar 29 09:40:35 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040983666 RMS 0.007528890 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 = .75289D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00313 0.00314 0.00324 0.00369 0.00425 Eigenvalues --- 0.00454 0.00521 0.00527 0.00610 0.00669 Eigenvalues --- 0.00888 0.00939 0.00958 0.00962 0.00999 Eigenvalues --- 0.01275 0.01289 0.01293 0.01307 0.01315 Eigenvalues --- 0.01326 0.01343 0.01350 0.01369 0.01417 Eigenvalues --- 0.01427 0.01445 0.01448 0.01456 0.01459 Eigenvalues --- 0.01509 0.01520 0.01521 0.01527 0.01573 Eigenvalues --- 0.01614 0.01624 0.01733 0.01881 0.02164 Eigenvalues --- 0.02204 0.02214 0.02256 0.02330 0.03029 Eigenvalues --- 0.03041 0.03069 0.03454 0.03476 0.03538 Eigenvalues --- 0.03755 0.03835 0.04427 0.04455 0.04538 Eigenvalues --- 0.04541 0.04608 0.04677 0.04708 0.04729 Eigenvalues --- 0.04731 0.04787 0.04808 0.04856 0.04943 Eigenvalues --- 0.04960 0.04973 0.04991 0.05315 0.05338 Eigenvalues --- 0.05402 0.05554 0.05662 0.05857 0.05955 Eigenvalues --- 0.06229 0.06252 0.06386 0.06395 0.06465 Eigenvalues --- 0.06762 0.06773 0.06823 0.06939 0.07016 Eigenvalues --- 0.07057 0.07153 0.07314 0.07355 0.07437 Eigenvalues --- 0.07831 0.08181 0.08501 0.08638 0.09539 Eigenvalues --- 0.09650 0.09996 0.10229 0.10239 0.10317 Eigenvalues --- 0.10335 0.10905 0.10912 0.10937 0.11023 Eigenvalues --- 0.11060 0.11162 0.12475 0.12561 0.12785 Eigenvalues --- 0.13329 0.15329 0.15829 0.15896 0.15989 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 0.16648 Eigenvalues --- 0.16735 0.16808 0.16967 0.17668 0.17691 Eigenvalues --- 0.17770 0.18737 0.18970 0.19055 0.19277 Eigenvalues --- 0.19571 0.19844 0.19992 0.20223 0.20465 Eigenvalues --- 0.20969 0.21111 0.21293 0.24095 0.24973 Eigenvalues --- 0.24995 0.24996 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26047 Eigenvalues --- 0.26063 0.26183 0.26547 0.26891 0.27084 Eigenvalues --- 0.27545 0.27720 0.27879 0.27880 0.28133 Eigenvalues --- 0.28154 0.28366 0.28494 0.30053 0.30264 Eigenvalues --- 0.30422 0.30493 0.30507 0.30555 0.30565 Eigenvalues --- 0.30599 0.30680 0.30755 0.30805 0.30830 Eigenvalues --- 0.30854 0.30897 0.31094 0.31131 0.31137 Eigenvalues --- 0.31168 0.31233 0.31238 0.31619 0.31622 Eigenvalues --- 0.31623 0.31762 0.31794 0.31933 0.31939 Eigenvalues --- 0.31940 0.31950 0.31962 0.32716 0.33591 Eigenvalues --- 0.33792 0.38282 0.38383 0.38704 0.40778 Eigenvalues --- 0.40798 0.40970 0.41116 0.41152 0.41183 Eigenvalues --- 0.41333 0.41512 0.41591 0.41669 0.41807 Eigenvalues --- 0.42665 0.42699 0.42794 0.42824 0.43408 Eigenvalues --- 0.43538 0.43552 0.43613 0.44159 0.44780 Eigenvalues --- 0.46143 0.47064 0.52093 0.52693 0.52805 Eigenvalues --- 0.52840 0.53067 0.53163 0.53248 0.53363 Eigenvalues --- 0.53488 0.53719 0.53753 0.53943 0.54146 Eigenvalues --- 0.54435 0.54724 0.89772 0.89969 0.90105 Eigenvalues --- 0.90485 RFO step: Lambda=-8.35393863D-02 EMin= 3.13245306D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.15576021 RMS(Int)= 0.00260170 Iteration 2 RMS(Cart)= 0.00613202 RMS(Int)= 0.00008430 Iteration 3 RMS(Cart)= 0.00002911 RMS(Int)= 0.00008335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008335 ITry= 1 IFail=0 DXMaxC= 9.40D-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 2.53607 -0.00789 0.00000 -0.00823 -0.00826 2.52781 R2 2.60932 -0.00415 0.00000 -0.00494 -0.00493 2.60438 R3 2.80983 0.00925 0.00000 0.01447 0.01447 2.82431 R4 2.91151 0.01084 0.00000 0.01997 0.02002 2.93153 R5 2.14557 -0.02369 0.00000 -0.04067 -0.04067 2.10490 R6 2.67748 0.01105 0.00000 0.01449 0.01454 2.69203 R7 2.68085 0.00876 0.00000 0.01131 0.01131 2.69216 R8 2.90840 -0.00177 0.00000 -0.00324 -0.00326 2.90514 R9 2.13664 -0.01870 0.00000 -0.03172 -0.03172 2.10493 R10 2.67169 0.00243 0.00000 0.00310 0.00310 2.67479 R11 2.81315 0.00669 0.00000 0.01030 0.01026 2.82341 R12 2.13691 -0.01834 0.00000 -0.03113 -0.03113 2.10578 R13 2.69170 0.01090 0.00000 0.01433 0.01433 2.70603 R14 2.08026 -0.01067 0.00000 -0.01676 -0.01676 2.06350 R15 2.69447 0.00765 0.00000 0.01010 0.01010 2.70457 R16 1.83591 0.00422 0.00000 0.00453 0.00453 1.84044 R17 1.82338 0.00571 0.00000 0.00599 0.00599 1.82937 R18 2.57103 0.00263 0.00000 0.00284 0.00284 2.57387 R19 2.33038 -0.02605 0.00000 -0.01750 -0.01750 2.31288 R20 2.69781 0.01615 0.00000 0.02142 0.02142 2.71923 R21 2.11546 -0.01681 0.00000 -0.02773 -0.02773 2.08773 R22 2.10914 -0.01437 0.00000 -0.02351 -0.02351 2.08563 R23 2.11540 -0.01937 0.00000 -0.03195 -0.03195 2.08345 R24 2.92259 0.00559 0.00000 0.01064 0.01057 2.93316 R25 2.14139 -0.02076 0.00000 -0.03544 -0.03544 2.10595 R26 2.70023 0.00470 0.00000 0.00634 0.00628 2.70652 R27 2.85693 0.00302 0.00000 0.00504 0.00504 2.86197 R28 2.91449 0.00951 0.00000 0.01652 0.01661 2.93110 R29 2.13086 -0.02277 0.00000 -0.03833 -0.03833 2.09253 R30 2.67316 0.01031 0.00000 0.01281 0.01288 2.68604 R31 2.67924 0.00449 0.00000 0.00579 0.00579 2.68503 R32 2.90930 0.00152 0.00000 0.00280 0.00278 2.91208 R33 2.13184 -0.02065 0.00000 -0.03480 -0.03480 2.09703 R34 2.66265 0.00966 0.00000 0.01212 0.01212 2.67478 R35 2.91194 0.00663 0.00000 0.01225 0.01223 2.92417 R36 2.13551 -0.02437 0.00000 -0.04128 -0.04128 2.09423 R37 2.66995 0.01113 0.00000 0.01413 0.01413 2.68408 R38 2.12261 -0.02039 0.00000 -0.03395 -0.03395 2.08866 R39 2.69550 0.00221 0.00000 0.00292 0.00292 2.69842 R40 1.82784 0.00220 0.00000 0.00233 0.00233 1.83016 R41 1.82988 0.00437 0.00000 0.00464 0.00464 1.83453 R42 2.57241 -0.01453 0.00000 -0.01569 -0.01569 2.55672 R43 2.32885 -0.02735 0.00000 -0.01832 -0.01832 2.31053 R44 2.70256 0.00282 0.00000 0.00377 0.00377 2.70633 R45 2.10936 -0.01448 0.00000 -0.02369 -0.02369 2.08567 R46 2.11222 -0.01715 0.00000 -0.02816 -0.02816 2.08406 R47 2.10967 -0.01468 0.00000 -0.02402 -0.02402 2.08564 R48 2.90591 -0.00037 0.00000 0.00011 0.00008 2.90599 R49 2.13829 -0.01809 0.00000 -0.03076 -0.03076 2.10753 R50 2.70265 0.00179 0.00000 0.00150 0.00143 2.70408 R51 2.84839 0.00456 0.00000 0.00751 0.00751 2.85591 R52 2.92159 0.00724 0.00000 0.01249 0.01259 2.93418 R53 2.12464 -0.01935 0.00000 -0.03231 -0.03231 2.09233 R54 2.67627 0.01308 0.00000 0.01565 0.01574 2.69201 R55 2.68042 0.00527 0.00000 0.00681 0.00681 2.68723 R56 2.91364 -0.00205 0.00000 -0.00316 -0.00320 2.91044 R57 2.12910 -0.01739 0.00000 -0.02921 -0.02921 2.09989 R58 2.67011 0.00250 0.00000 0.00318 0.00318 2.67329 R59 2.92501 0.01566 0.00000 0.03045 0.03040 2.95541 R60 2.13037 -0.02068 0.00000 -0.03480 -0.03480 2.09557 R61 2.66921 0.00856 0.00000 0.01086 0.01086 2.68007 R62 2.12269 -0.01835 0.00000 -0.03056 -0.03056 2.09213 R63 2.70064 0.00381 0.00000 0.00507 0.00507 2.70571 R64 1.83316 0.00270 0.00000 0.00288 0.00288 1.83604 R65 1.82957 0.00287 0.00000 0.00305 0.00305 1.83262 R66 2.57810 -0.00979 0.00000 -0.01068 -0.01068 2.56742 R67 2.32710 -0.02923 0.00000 -0.01950 -0.01950 2.30760 R68 2.70509 0.00552 0.00000 0.00740 0.00740 2.71250 R69 2.10955 -0.01478 0.00000 -0.02418 -0.02418 2.08537 R70 2.10954 -0.01528 0.00000 -0.02501 -0.02501 2.08453 R71 2.11282 -0.01756 0.00000 -0.02885 -0.02885 2.08397 R72 2.90852 0.00256 0.00000 0.00475 0.00471 2.91323 R73 2.13486 -0.01873 0.00000 -0.03170 -0.03170 2.10316 R74 2.68116 0.00803 0.00000 0.01134 0.01134 2.69250 R75 2.86870 0.00243 0.00000 0.00411 0.00411 2.87281 R76 2.91768 0.00663 0.00000 0.01266 0.01270 2.93038 R77 2.12533 -0.01725 0.00000 -0.02883 -0.02883 2.09650 R78 2.70758 0.00950 0.00000 0.01296 0.01299 2.72057 R79 2.63971 -0.00239 0.00000 -0.00290 -0.00290 2.63681 R80 2.90445 0.00356 0.00000 0.00577 0.00577 2.91022 R81 2.12991 -0.01822 0.00000 -0.03064 -0.03064 2.09927 R82 2.67888 0.00537 0.00000 0.00692 0.00692 2.68579 R83 2.91218 -0.00044 0.00000 -0.00254 -0.00257 2.90961 R84 2.13328 -0.01934 0.00000 -0.03266 -0.03266 2.10062 R85 2.65532 0.00563 0.00000 0.00699 0.00699 2.66231 R86 2.12453 -0.01796 0.00000 -0.02998 -0.02998 2.09454 R87 1.83423 0.00143 0.00000 0.00153 0.00153 1.83576 R88 1.82599 0.00372 0.00000 0.00393 0.00393 1.82991 R89 1.83502 0.00409 0.00000 0.00438 0.00438 1.83940 R90 2.56501 -0.00988 0.00000 -0.01053 -0.01053 2.55448 R91 2.32947 -0.02694 0.00000 -0.01806 -0.01806 2.31141 R92 1.83836 0.00588 0.00000 0.00634 0.00634 1.84470 A1 2.17228 -0.00290 0.00000 -0.00748 -0.00755 2.16473 A2 2.13357 -0.01262 0.00000 -0.02397 -0.02399 2.10959 A3 1.97712 0.01558 0.00000 0.03175 0.03173 2.00885 A4 1.91679 0.00102 0.00000 -0.00730 -0.00753 1.90926 A5 2.09081 -0.01177 0.00000 -0.02273 -0.02270 2.06811 A6 1.95298 -0.00719 0.00000 -0.01410 -0.01406 1.93892 A7 1.82682 0.00261 0.00000 0.00374 0.00348 1.83030 A8 1.80389 -0.00195 0.00000 -0.00846 -0.00873 1.79517 A9 1.84761 0.01916 0.00000 0.05191 0.05193 1.89955 A10 2.00737 0.00146 0.00000 0.00373 0.00372 2.01109 A11 1.85988 -0.00038 0.00000 -0.00364 -0.00365 1.85623 A12 1.95012 -0.00113 0.00000 -0.00059 -0.00061 1.94951 A13 1.88721 -0.00335 0.00000 -0.01173 -0.01175 1.87546 A14 1.84790 0.00121 0.00000 0.00277 0.00279 1.85068 A15 1.90970 0.00219 0.00000 0.00963 0.00964 1.91934 A16 1.97101 0.00138 0.00000 0.00047 0.00042 1.97143 A17 1.88758 -0.00452 0.00000 -0.01700 -0.01698 1.87060 A18 1.84293 0.00251 0.00000 0.00915 0.00914 1.85207 A19 1.90570 0.00094 0.00000 0.00097 0.00093 1.90663 A20 1.94970 -0.00237 0.00000 -0.00225 -0.00226 1.94744 A21 1.90456 0.00203 0.00000 0.00864 0.00868 1.91325 A22 2.13396 0.00154 0.00000 0.00149 0.00139 2.13535 A23 2.10387 -0.00699 0.00000 -0.01745 -0.01742 2.08645 A24 2.04493 0.00548 0.00000 0.01619 0.01623 2.06116 A25 2.07159 0.01019 0.00000 0.02090 0.02094 2.09253 A26 2.09150 0.02114 0.00000 0.04179 0.04179 2.13329 A27 1.87000 0.00774 0.00000 0.02095 0.02095 1.89095 A28 1.86544 0.00463 0.00000 0.01254 0.01254 1.87798 A29 2.15188 0.00504 0.00000 0.00987 0.00983 2.16172 A30 2.15494 -0.02732 0.00000 -0.05412 -0.05414 2.10080 A31 1.97587 0.02221 0.00000 0.04381 0.04376 2.01963 A32 2.08360 0.04098 0.00000 0.08101 0.08101 2.16461 A33 1.80262 0.00460 0.00000 0.01149 0.01139 1.81401 A34 1.93226 0.00367 0.00000 0.01014 0.01002 1.94228 A35 1.91796 0.00722 0.00000 0.02037 0.02022 1.93818 A36 1.93761 -0.00639 0.00000 -0.01904 -0.01911 1.91851 A37 1.93684 -0.00532 0.00000 -0.01467 -0.01480 1.92204 A38 1.93283 -0.00309 0.00000 -0.00660 -0.00678 1.92605 A39 1.90827 0.00393 0.00000 0.01033 0.01030 1.91857 A40 1.94363 0.00025 0.00000 -0.00122 -0.00125 1.94238 A41 1.95993 -0.00598 0.00000 -0.01221 -0.01223 1.94771 A42 1.90000 -0.00161 0.00000 -0.00109 -0.00109 1.89891 A43 1.88258 -0.00187 0.00000 -0.00975 -0.00974 1.87284 A44 1.86742 0.00525 0.00000 0.01380 0.01388 1.88130 A45 1.97234 -0.00005 0.00000 -0.00680 -0.00697 1.96537 A46 1.98030 -0.00691 0.00000 -0.01625 -0.01638 1.96392 A47 1.86416 0.00126 0.00000 0.00796 0.00786 1.87202 A48 1.82893 -0.00016 0.00000 -0.00358 -0.00369 1.82525 A49 1.95872 -0.00603 0.00000 -0.02230 -0.02226 1.93646 A50 1.85817 0.01232 0.00000 0.04279 0.04284 1.90100 A51 1.92869 0.00038 0.00000 -0.00172 -0.00170 1.92698 A52 1.89824 -0.00039 0.00000 -0.00182 -0.00195 1.89629 A53 1.97364 0.00177 0.00000 0.00938 0.00935 1.98299 A54 1.89805 -0.00371 0.00000 -0.01549 -0.01551 1.88254 A55 1.93586 0.00110 0.00000 0.00611 0.00604 1.94190 A56 1.82497 0.00056 0.00000 0.00243 0.00247 1.82744 A57 1.95610 0.00499 0.00000 0.00772 0.00772 1.96381 A58 1.89319 -0.00298 0.00000 -0.00938 -0.00934 1.88385 A59 1.92513 -0.00038 0.00000 0.00292 0.00288 1.92800 A60 1.90964 -0.00192 0.00000 -0.00557 -0.00559 1.90405 A61 1.94655 -0.00225 0.00000 -0.00270 -0.00270 1.94385 A62 1.82811 0.00223 0.00000 0.00649 0.00650 1.83461 A63 1.88083 -0.00241 0.00000 -0.00593 -0.00578 1.87506 A64 1.88595 0.00740 0.00000 0.02202 0.02198 1.90793 A65 1.95218 -0.00287 0.00000 -0.00908 -0.00913 1.94305 A66 1.94097 -0.00528 0.00000 -0.01506 -0.01507 1.92591 A67 1.89737 0.00316 0.00000 0.00759 0.00755 1.90492 A68 1.90694 -0.00019 0.00000 -0.00006 -0.00001 1.90693 A69 1.98960 0.00254 0.00000 0.00295 0.00299 1.99260 A70 2.01720 0.00520 0.00000 0.01029 0.01029 2.02749 A71 1.88330 0.00417 0.00000 0.01128 0.01128 1.89458 A72 1.87463 0.00186 0.00000 0.00504 0.00504 1.87967 A73 1.99492 -0.00787 0.00000 -0.01552 -0.01552 1.97940 A74 2.20840 -0.01409 0.00000 -0.02782 -0.02783 2.18057 A75 2.07966 0.02197 0.00000 0.04347 0.04346 2.12313 A76 2.03292 -0.00673 0.00000 -0.01330 -0.01330 2.01962 A77 1.91841 0.00272 0.00000 0.00720 0.00715 1.92557 A78 1.80623 0.00556 0.00000 0.01535 0.01528 1.82151 A79 1.91946 0.00269 0.00000 0.00712 0.00707 1.92653 A80 1.94737 -0.00326 0.00000 -0.00851 -0.00859 1.93878 A81 1.92172 -0.00368 0.00000 -0.01050 -0.01053 1.91118 A82 1.94768 -0.00328 0.00000 -0.00859 -0.00866 1.93901 A83 1.89294 0.00264 0.00000 0.00553 0.00557 1.89850 A84 1.90872 0.00121 0.00000 0.00016 0.00009 1.90882 A85 1.98850 -0.00350 0.00000 -0.00308 -0.00312 1.98539 A86 1.91470 -0.00280 0.00000 -0.00776 -0.00777 1.90693 A87 1.88500 -0.00119 0.00000 -0.00621 -0.00620 1.87880 A88 1.87321 0.00349 0.00000 0.01087 0.01094 1.88415 A89 1.96857 -0.00019 0.00000 -0.01040 -0.01073 1.95784 A90 1.98091 -0.00598 0.00000 -0.01264 -0.01292 1.96799 A91 1.88273 -0.00074 0.00000 0.00461 0.00420 1.88692 A92 1.83627 -0.00007 0.00000 -0.00255 -0.00249 1.83378 A93 1.98641 -0.00855 0.00000 -0.03491 -0.03501 1.95140 A94 1.80422 0.01650 0.00000 0.06028 0.06030 1.86453 A95 1.94629 0.00127 0.00000 0.00015 0.00018 1.94647 A96 1.88303 0.00000 0.00000 -0.00106 -0.00116 1.88187 A97 1.94209 0.00149 0.00000 0.01010 0.01009 1.95218 A98 1.90139 -0.00415 0.00000 -0.01436 -0.01437 1.88703 A99 1.86379 0.00093 0.00000 0.00361 0.00352 1.86731 A100 1.92735 0.00033 0.00000 0.00107 0.00108 1.92843 A101 1.97376 0.00272 0.00000 0.00198 0.00192 1.97569 A102 1.89204 -0.00336 0.00000 -0.01427 -0.01423 1.87781 A103 1.91217 -0.00330 0.00000 -0.00562 -0.00568 1.90649 A104 1.90929 -0.00007 0.00000 0.00120 0.00114 1.91043 A105 1.94165 0.00261 0.00000 0.01263 0.01268 1.95433 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0.00000 -0.00654 -0.00656 1.07672 D232 -3.10592 -0.00185 0.00000 -0.00953 -0.00953 -3.11546 D233 -3.06055 -0.00144 0.00000 -0.00461 -0.00460 -3.06514 D234 -1.01230 0.00323 0.00000 0.01197 0.01196 -1.00034 D235 1.08168 0.00189 0.00000 0.00898 0.00898 1.09067 D236 1.21963 -0.00226 0.00000 -0.01053 -0.01053 1.20910 D237 -3.01530 0.00241 0.00000 0.00605 0.00602 -3.00928 D238 -0.92132 0.00107 0.00000 0.00306 0.00305 -0.91827 D239 0.87686 0.00358 0.00000 0.01707 0.01705 0.89391 D240 -1.28270 0.00053 0.00000 0.00740 0.00740 -1.27530 D241 2.95206 0.00042 0.00000 0.00545 0.00547 2.95753 D242 0.00762 0.00040 0.00000 0.00284 0.00292 0.01054 D243 -3.13148 -0.00015 0.00000 -0.00130 -0.00138 -3.13286 Item Value Threshold Converged? Maximum Force 0.040984 0.000450 NO RMS Force 0.007529 0.000300 NO Maximum Displacement 0.940033 0.001800 NO RMS Displacement 0.157982 0.001200 NO Predicted change in Energy=-4.255284D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:40:35 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 -6.364576 -0.494924 1.406662 2 6 0 -6.038472 0.009264 -0.943903 3 6 0 -6.938237 1.261965 -0.777495 4 6 0 -7.849612 1.254300 0.460540 5 6 0 -7.290577 0.452702 1.590674 6 1 0 -7.595534 1.297615 -1.676058 7 1 0 -7.971297 2.313018 0.786181 8 1 0 -7.643299 0.671991 2.600558 9 1 0 -6.454239 -0.640651 -1.747298 10 8 0 -5.865612 -0.856683 0.173962 11 8 0 -4.756307 0.363106 -1.454220 12 8 0 -6.172015 2.448976 -0.691633 13 1 0 -5.611069 2.509786 -1.485460 14 8 0 -9.111281 0.738017 0.022156 15 1 0 -9.684463 0.667176 0.799062 16 6 0 -5.801175 -1.251923 2.565643 17 8 0 -5.500812 -2.579968 2.530748 18 8 0 -5.631170 -0.697112 3.643268 19 6 0 -5.684342 -3.416844 1.374656 20 1 0 -5.550933 -4.441956 1.764381 21 1 0 -6.698662 -3.303187 0.954756 22 1 0 -4.924486 -3.201613 0.605346 23 6 0 -2.461433 -0.263507 -1.094382 24 6 0 -0.841610 1.500491 -1.149208 25 6 0 -1.792434 2.378514 -0.294318 26 6 0 -3.260388 2.116964 -0.683423 27 6 0 -3.638136 0.618794 -0.598274 28 1 0 -1.920325 -0.699802 -0.223303 29 1 0 -1.570728 3.446135 -0.500398 30 1 0 -3.905064 2.693336 0.009641 31 1 0 -3.867875 0.359837 0.451385 32 1 0 -0.302491 2.083655 -1.920846 33 8 0 -1.535694 0.497365 -1.878827 34 8 0 0.069588 0.873904 -0.257053 35 8 0 -1.597412 2.233736 1.100117 36 1 0 -1.575324 1.288906 1.311697 37 8 0 -3.534701 2.647557 -1.972076 38 1 0 -3.172879 2.030521 -2.628420 39 6 0 -2.949970 -1.417274 -1.945163 40 8 0 -2.754890 -1.228172 -3.270563 41 8 0 -3.460872 -2.439912 -1.511416 42 6 0 -3.196488 -2.291946 -4.121662 43 1 0 -4.284298 -2.443523 -4.012919 44 1 0 -2.943204 -1.951115 -5.139467 45 1 0 -2.667350 -3.228042 -3.872994 46 6 0 2.470569 0.771835 -0.553603 47 6 0 3.247258 -0.806393 1.039661 48 6 0 2.477892 -1.838334 0.171297 49 6 0 1.083075 -1.317309 -0.222467 50 6 0 1.115972 0.110969 -0.858739 51 1 0 3.247201 0.320425 -1.214562 52 1 0 2.344076 -2.760171 0.777186 53 1 0 0.649756 -2.035142 -0.948189 54 1 0 0.968971 0.046631 -1.954158 55 1 0 3.097642 -0.977838 2.123239 56 8 0 2.817767 0.532975 0.813868 57 8 0 4.621994 -0.863988 0.680588 58 8 0 3.164276 -2.130967 -1.030562 59 1 0 3.968057 -2.617505 -0.783162 60 8 0 0.226660 -1.375774 0.906476 61 1 0 0.445889 -0.628500 1.484402 62 6 0 2.484851 2.265409 -0.783819 63 8 0 3.448865 2.883629 -0.052838 64 8 0 1.785947 2.887952 -1.568124 65 6 0 3.514810 4.312843 -0.168357 66 1 0 3.771551 4.599795 -1.202535 67 1 0 2.546888 4.761458 0.112122 68 1 0 4.308485 4.606958 0.538549 69 6 0 6.764465 -1.709282 1.347716 70 6 0 7.301675 0.073303 -0.207405 71 6 0 6.671068 1.189412 0.665106 72 6 0 6.074616 0.627161 1.968863 73 6 0 5.575828 -0.812537 1.747174 74 1 0 7.280567 -2.064586 2.267519 75 1 0 5.866072 1.685600 0.082142 76 1 0 6.868721 0.617129 2.746647 77 1 0 5.124479 -1.197597 2.683406 78 1 0 6.600019 -0.295008 -0.983832 79 8 0 7.766980 -1.018434 0.607600 80 8 0 8.443985 0.515986 -0.875336 81 1 0 9.090509 0.741668 -0.186296 82 8 0 7.673904 2.125976 1.035438 83 1 0 7.867208 2.660305 0.251330 84 8 0 5.051743 1.436780 2.500903 85 1 0 4.403714 1.619177 1.797886 86 6 0 6.307393 -2.927647 0.561737 87 8 0 7.037745 -3.251318 -0.528729 88 8 0 5.339720 -3.620531 0.843889 89 1 0 7.774992 -2.618065 -0.620208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1175092 0.0245871 0.0233900 Leave Link 202 at Sat Mar 29 09:40:36 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 7825.6286228361 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 09:40:36 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 9.54D-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= 722 722 722 730 743 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:40:38 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:40:38 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.003163 0.006530 -0.003373 Rot= 1.000000 -0.000356 0.000185 0.000158 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= -2856.82788619828 Leave Link 401 at Sat Mar 29 09:40:44 2014, MaxMem= 1048576000 cpu: 43.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.87111732960 DIIS: error= 3.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.87111732960 IErMin= 1 ErrMin= 3.43D-03 ErrMax= 3.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-02 BMatP= 2.94D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.382 Goal= None Shift= 0.000 GapD= 1.382 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.55D-04 MaxDP=2.41D-02 OVMax= 3.27D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.55D-04 CP: 9.99D-01 E= -2856.92213570462 Delta-E= -0.051018375018 Rises=F Damp=F DIIS: error= 7.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.92213570462 IErMin= 2 ErrMin= 7.71D-04 ErrMax= 7.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 2.94D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03 Coeff-Com: -0.151D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.150D-01 0.101D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.89D-05 MaxDP=7.62D-03 DE=-5.10D-02 OVMax= 1.10D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.68D-05 CP: 9.99D-01 1.05D+00 E= -2856.92115788790 Delta-E= 0.000977816719 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.92213570462 IErMin= 2 ErrMin= 7.71D-04 ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-03 BMatP= 1.02D-03 IDIUse=3 WtCom= 2.17D-01 WtEn= 7.83D-01 Coeff-Com: -0.410D-01 0.659D+00 0.382D+00 Coeff-En: 0.000D+00 0.657D+00 0.343D+00 Coeff: -0.892D-02 0.658D+00 0.351D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.68D-05 MaxDP=6.02D-03 DE= 9.78D-04 OVMax= 8.81D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.52D-05 CP: 9.99D-01 1.07D+00 4.18D-01 E= -2856.92319547230 Delta-E= -0.002037584396 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.92319547230 IErMin= 4 ErrMin= 2.52D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-05 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: -0.219D-01 0.269D+00 0.201D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.218D-01 0.268D+00 0.201D+00 0.553D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.92D-03 DE=-2.04D-03 OVMax= 2.36D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.01D-05 CP: 9.99D-01 1.08D+00 4.52D-01 6.64D-01 E= -2856.92326584403 Delta-E= -0.000070371732 Rises=F Damp=F DIIS: error= 8.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.92326584403 IErMin= 5 ErrMin= 8.98D-05 ErrMax= 8.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 9.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-02 0.680D-01 0.657D-01 0.323D+00 0.550D+00 Coeff: -0.705D-02 0.680D-01 0.657D-01 0.323D+00 0.550D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=5.35D-04 DE=-7.04D-05 OVMax= 7.64D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.92340580136 Delta-E= -0.000139957330 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92340580136 IErMin= 1 ErrMin= 6.83D-05 ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-06 BMatP= 8.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=5.35D-04 DE=-1.40D-04 OVMax= 5.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 E= -2856.92341031633 Delta-E= -0.000004514970 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.92341031633 IErMin= 2 ErrMin= 5.79D-05 ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 8.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D+00 0.618D+00 Coeff: 0.382D+00 0.618D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=5.93D-04 DE=-4.51D-06 OVMax= 7.58D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.99D-06 CP: 1.00D+00 9.89D-01 E= -2856.92341101464 Delta-E= -0.000000698315 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.92341101464 IErMin= 2 ErrMin= 5.79D-05 ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 4.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01 0.471D+00 0.517D+00 Coeff: 0.125D-01 0.471D+00 0.517D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=3.89D-04 DE=-6.98D-07 OVMax= 4.20D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.52D-07 CP: 1.00D+00 1.00D+00 5.22D-01 E= -2856.92341372269 Delta-E= -0.000002708048 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.92341372269 IErMin= 4 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 3.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-02 0.289D+00 0.340D+00 0.376D+00 Coeff: -0.484D-02 0.289D+00 0.340D+00 0.376D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=7.16D-05 DE=-2.71D-06 OVMax= 1.05D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 1.00D+00 5.39D-01 4.24D-01 E= -2856.92341387251 Delta-E= -0.000000149814 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.92341387251 IErMin= 5 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.142D+00 0.168D+00 0.213D+00 0.480D+00 Coeff: -0.320D-02 0.142D+00 0.168D+00 0.213D+00 0.480D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.85D-08 MaxDP=7.38D-06 DE=-1.50D-07 OVMax= 2.03D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.91D-08 CP: 1.00D+00 1.00D+00 5.40D-01 4.38D-01 7.13D-01 E= -2856.92341387561 Delta-E= -0.000000003100 Rises=F Damp=F DIIS: error= 4.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.92341387561 IErMin= 6 ErrMin= 4.49D-07 ErrMax= 4.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 4.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.446D-01 0.530D-01 0.735D-01 0.259D+00 0.571D+00 Coeff: -0.119D-02 0.446D-01 0.530D-01 0.735D-01 0.259D+00 0.571D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=3.30D-06 DE=-3.10D-09 OVMax= 9.30D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.00D+00 5.40D-01 4.42D-01 7.72D-01 CP: 8.18D-01 E= -2856.92341387589 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.92341387589 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-04-0.109D-02-0.138D-02 0.257D-02 0.678D-01 0.370D+00 Coeff-Com: 0.562D+00 Coeff: -0.925D-04-0.109D-02-0.138D-02 0.257D-02 0.678D-01 0.370D+00 Coeff: 0.562D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.45D-06 DE=-2.87D-10 OVMax= 4.74D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.34D-09 CP: 1.00D+00 1.00D+00 5.40D-01 4.44D-01 7.81D-01 CP: 9.05D-01 6.60D-01 E= -2856.92341387599 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 6.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.92341387599 IErMin= 8 ErrMin= 6.88D-08 ErrMax= 6.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-12 BMatP= 9.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.849D-04-0.576D-02-0.691D-02-0.723D-02 0.774D-02 0.130D+00 Coeff-Com: 0.302D+00 0.580D+00 Coeff: 0.849D-04-0.576D-02-0.691D-02-0.723D-02 0.774D-02 0.130D+00 Coeff: 0.302D+00 0.580D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.99D-09 MaxDP=3.72D-07 DE=-1.00D-10 OVMax= 6.49D-07 SCF Done: E(RB3LYP) = -2856.92341388 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0088 KE= 2.831958978594D+03 PE=-2.234455439842D+04 EE= 8.830043383112D+03 Leave Link 502 at Sat Mar 29 09:44:07 2014, MaxMem= 1048576000 cpu: 1613.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 09:44:07 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 09:44:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 09:45:03 2014, MaxMem= 1048576000 cpu: 442.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63168210D+00 4.77012667D-01-1.38750674D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001885261 -0.003660742 -0.008680581 2 6 0.006538483 -0.015638283 -0.014845082 3 6 -0.004779520 0.011704363 -0.003690861 4 6 -0.004531417 0.005905345 -0.001758420 5 6 0.000765601 0.004659568 0.007700418 6 1 0.004297753 -0.000899689 0.008427217 7 1 0.003337878 -0.008446028 -0.004500164 8 1 0.004505808 -0.002876371 -0.003360947 9 1 0.002985776 0.007327747 0.010284002 10 8 -0.002376313 0.005311224 0.008537983 11 8 -0.005624067 -0.003262210 -0.001468846 12 8 -0.003326634 -0.000369731 0.001281378 13 1 0.004290891 -0.000429809 0.000063990 14 8 -0.002325584 -0.002174650 -0.002714872 15 1 -0.001488347 -0.000853555 0.001551522 16 6 0.008471664 -0.008804595 0.032904649 17 8 -0.002269282 0.011718690 -0.009796984 18 8 -0.005340541 -0.000672274 -0.017310539 19 6 0.000769850 -0.004700448 -0.003493216 20 1 -0.001985482 0.007334479 -0.004435018 21 1 0.005911093 -0.001167277 0.001622779 22 1 -0.005392116 -0.001219833 0.004033866 23 6 0.012184557 -0.001731493 0.008851343 24 6 0.008856998 -0.007420910 -0.003634565 25 6 0.001715479 0.010381843 0.001825265 26 6 -0.003018107 0.009901580 0.007998596 27 6 -0.006846421 -0.000209454 0.007159938 28 1 -0.005903025 0.002334251 -0.008515885 29 1 -0.003142337 -0.010169591 0.000399501 30 1 0.007378046 -0.006925558 -0.006003076 31 1 0.000265455 0.000443376 -0.008907243 32 1 -0.005527519 -0.006151303 0.008189597 33 8 -0.005329982 0.006415505 -0.004147555 34 8 0.003025497 0.008972472 -0.004945784 35 8 -0.003585780 0.000263238 0.003236197 36 1 0.002797242 -0.000918309 0.000464293 37 8 -0.002161538 0.002609074 -0.003969000 38 1 0.000737617 -0.001431474 -0.001113773 39 6 -0.009654162 -0.025586688 -0.012693631 40 8 0.001571531 0.006930384 0.010764086 41 8 0.006678815 0.016032271 0.003072830 42 6 -0.001024365 -0.002320503 -0.004059087 43 1 0.006772279 -0.000128940 -0.001385693 44 1 -0.002710109 -0.004474052 0.006668248 45 1 -0.004084743 0.005191356 -0.002315541 46 6 0.005756593 -0.006550456 -0.003102881 47 6 0.007591211 0.009852112 -0.002512883 48 6 -0.000091822 -0.009189064 0.000432552 49 6 -0.004956144 -0.011464157 -0.001969564 50 6 -0.001765790 0.003979568 -0.008568710 51 1 -0.006961369 0.004135228 0.004759977 52 1 -0.000055152 0.007663432 -0.004615979 53 1 0.005392485 0.006547997 0.006193631 54 1 0.001161257 0.000180958 0.008946391 55 1 0.003320483 0.000785082 -0.009064886 56 8 -0.008360988 -0.004533183 0.003660463 57 8 -0.003952855 -0.005359305 0.010930164 58 8 -0.000805567 0.000197855 -0.002168671 59 1 0.000677011 -0.000323947 0.000409626 60 8 -0.000522742 -0.001968780 0.003727845 61 1 -0.001039504 0.002566157 -0.000500090 62 6 0.000651751 0.026964147 -0.007668373 63 8 -0.004714214 -0.011525740 0.000431017 64 8 0.006939052 -0.013794718 0.007276814 65 6 0.002189008 0.006007649 0.000195459 66 1 -0.001781833 -0.000547259 0.006743220 67 1 0.006510330 -0.002080559 -0.002063917 68 1 -0.006370765 -0.000185593 -0.005959610 69 6 0.006802026 -0.000762073 0.009628310 70 6 0.007619693 -0.002446454 -0.010201328 71 6 -0.001421413 0.001806820 -0.000356009 72 6 -0.002184389 -0.000173938 0.006755310 73 6 0.002229693 -0.003601116 0.005452334 74 1 -0.006299955 0.002262344 -0.007488850 75 1 0.005796627 -0.004450680 0.003998246 76 1 -0.004586342 -0.001485082 -0.009300704 77 1 0.003075861 0.002832806 -0.007733491 78 1 0.004592185 0.002847269 0.006936538 79 8 -0.001128500 0.000841421 0.001888835 80 8 -0.006845647 -0.000998524 -0.006770095 81 1 -0.000830430 0.002664959 0.003013482 82 8 -0.000560357 0.001688046 0.002637832 83 1 0.001050360 0.000877916 -0.001322581 84 8 0.000889453 0.003533011 0.001324262 85 1 -0.003142028 -0.001577555 -0.000702809 86 6 -0.015825275 -0.029918057 -0.012050287 87 8 -0.000915769 0.004652796 0.005556636 88 8 0.011934095 0.015359570 0.003025591 89 1 0.001394015 0.003896101 0.002905846 ------------------------------------------------------------------- Cartesian Forces: Max 0.032904649 RMS 0.006772694 Leave Link 716 at Sat Mar 29 09:45:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018795933 RMS 0.003698600 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 = .36986D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.69D-02 DEPred=-4.26D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1024D+00 Trust test= 8.67D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00317 0.00323 0.00370 0.00427 Eigenvalues --- 0.00454 0.00520 0.00527 0.00610 0.00669 Eigenvalues --- 0.00916 0.00947 0.00970 0.00987 0.01021 Eigenvalues --- 0.01275 0.01291 0.01293 0.01305 0.01327 Eigenvalues --- 0.01338 0.01348 0.01356 0.01369 0.01431 Eigenvalues --- 0.01444 0.01446 0.01452 0.01457 0.01460 Eigenvalues --- 0.01512 0.01520 0.01521 0.01526 0.01572 Eigenvalues --- 0.01599 0.01623 0.01732 0.01879 0.02164 Eigenvalues --- 0.02204 0.02232 0.02256 0.02317 0.03018 Eigenvalues --- 0.03056 0.03075 0.03428 0.03512 0.03595 Eigenvalues --- 0.03817 0.03879 0.04426 0.04464 0.04528 Eigenvalues --- 0.04563 0.04583 0.04665 0.04715 0.04741 Eigenvalues --- 0.04771 0.04812 0.04843 0.04882 0.04973 Eigenvalues --- 0.05007 0.05014 0.05066 0.05283 0.05363 Eigenvalues --- 0.05412 0.05540 0.05797 0.05909 0.05922 Eigenvalues --- 0.06162 0.06237 0.06373 0.06448 0.06519 Eigenvalues --- 0.06678 0.06732 0.06798 0.06954 0.06990 Eigenvalues --- 0.07130 0.07171 0.07297 0.07357 0.07484 Eigenvalues --- 0.07782 0.08181 0.08455 0.08638 0.09409 Eigenvalues --- 0.09473 0.09856 0.10001 0.10071 0.10242 Eigenvalues --- 0.10271 0.10794 0.10807 0.10832 0.10989 Eigenvalues --- 0.11093 0.11149 0.12505 0.12532 0.12758 Eigenvalues --- 0.13370 0.15337 0.15418 0.15890 0.15938 Eigenvalues --- 0.15995 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 0.16111 0.16689 Eigenvalues --- 0.16787 0.16941 0.16991 0.17614 0.17638 Eigenvalues --- 0.17795 0.18748 0.18985 0.19136 0.19442 Eigenvalues --- 0.19624 0.19818 0.20002 0.20366 0.20485 Eigenvalues --- 0.20714 0.21113 0.21232 0.21719 0.24136 Eigenvalues --- 0.24975 0.24991 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26091 0.26097 Eigenvalues --- 0.26229 0.26510 0.26884 0.27076 0.27292 Eigenvalues --- 0.27631 0.27817 0.27889 0.28030 0.28141 Eigenvalues --- 0.28310 0.28409 0.28502 0.30099 0.30297 Eigenvalues --- 0.30436 0.30455 0.30500 0.30527 0.30585 Eigenvalues --- 0.30640 0.30709 0.30774 0.30818 0.30844 Eigenvalues --- 0.30887 0.31027 0.31106 0.31134 0.31138 Eigenvalues --- 0.31195 0.31233 0.31514 0.31578 0.31621 Eigenvalues --- 0.31721 0.31781 0.31878 0.31935 0.31940 Eigenvalues --- 0.31947 0.31958 0.32682 0.33564 0.33702 Eigenvalues --- 0.36810 0.38302 0.38454 0.38735 0.40750 Eigenvalues --- 0.40804 0.40964 0.41117 0.41170 0.41233 Eigenvalues --- 0.41445 0.41518 0.41612 0.41770 0.42082 Eigenvalues --- 0.42688 0.42778 0.42812 0.43400 0.43479 Eigenvalues --- 0.43538 0.43597 0.44116 0.44766 0.45968 Eigenvalues --- 0.46818 0.47918 0.52000 0.52539 0.52795 Eigenvalues --- 0.53057 0.53154 0.53241 0.53356 0.53414 Eigenvalues --- 0.53703 0.53749 0.53939 0.54132 0.54368 Eigenvalues --- 0.54586 0.56275 0.87539 0.89849 0.90075 Eigenvalues --- 0.90395 RFO step: Lambda=-3.20365256D-02 EMin= 3.15617064D-03 Quartic linear search produced a step of 0.66870. Iteration 1 RMS(Cart)= 0.18247589 RMS(Int)= 0.00530885 Iteration 2 RMS(Cart)= 0.01191376 RMS(Int)= 0.00027460 Iteration 3 RMS(Cart)= 0.00007651 RMS(Int)= 0.00027260 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027260 ITry= 1 IFail=0 DXMaxC= 1.07D+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 2.52781 -0.00195 -0.00552 -0.00150 -0.00697 2.52084 R2 2.60438 -0.00603 -0.00330 -0.01631 -0.01953 2.58485 R3 2.82431 0.00153 0.00968 -0.00132 0.00836 2.83267 R4 2.93153 0.00644 0.01339 0.02224 0.03562 2.96715 R5 2.10490 -0.01281 -0.02720 -0.03908 -0.06628 2.03862 R6 2.69203 -0.00087 0.00973 -0.01053 -0.00071 2.69131 R7 2.69216 -0.00542 0.00757 -0.02497 -0.01740 2.67476 R8 2.90514 -0.00016 -0.00218 0.00172 -0.00063 2.90451 R9 2.10493 -0.00936 -0.02121 -0.02690 -0.04811 2.05682 R10 2.67479 -0.00007 0.00207 -0.00187 0.00020 2.67499 R11 2.82341 0.00396 0.00686 0.01123 0.01807 2.84147 R12 2.10578 -0.00971 -0.02081 -0.02888 -0.04969 2.05609 R13 2.70603 0.00481 0.00958 0.00954 0.01912 2.72515 R14 2.06350 -0.00514 -0.01121 -0.01324 -0.02445 2.03905 R15 2.70457 -0.00040 0.00676 -0.00680 -0.00005 2.70452 R16 1.84044 0.00239 0.00303 0.00449 0.00752 1.84796 R17 1.82937 0.00219 0.00401 0.00301 0.00702 1.83638 R18 2.57387 -0.01201 0.00190 -0.03587 -0.03397 2.53991 R19 2.31288 -0.01629 -0.01170 -0.01953 -0.03124 2.28165 R20 2.71923 0.00178 0.01433 -0.00499 0.00934 2.72857 R21 2.08773 -0.00861 -0.01854 -0.02432 -0.04286 2.04487 R22 2.08563 -0.00617 -0.01572 -0.01515 -0.03087 2.05475 R23 2.08345 -0.00677 -0.02136 -0.01348 -0.03485 2.04861 R24 2.93316 0.00245 0.00707 0.00657 0.01346 2.94662 R25 2.10595 -0.01044 -0.02370 -0.03027 -0.05397 2.05198 R26 2.70652 0.00174 0.00420 0.00195 0.00589 2.71241 R27 2.86197 0.00408 0.00337 0.01625 0.01962 2.88159 R28 2.93110 0.00373 0.01111 0.01009 0.02145 2.95255 R29 2.09253 -0.01164 -0.02563 -0.03359 -0.05923 2.03330 R30 2.68604 0.00274 0.00861 0.00292 0.01166 2.69770 R31 2.68503 -0.00276 0.00387 -0.01269 -0.00882 2.67621 R32 2.91208 0.00014 0.00186 -0.00126 0.00061 2.91269 R33 2.09703 -0.01049 -0.02327 -0.03019 -0.05346 2.04357 R34 2.67478 0.00360 0.00811 0.00582 0.01393 2.68870 R35 2.92417 0.00148 0.00818 0.00150 0.00972 2.93389 R36 2.09423 -0.01165 -0.02760 -0.03236 -0.05996 2.03427 R37 2.68408 0.00533 0.00945 0.01082 0.02027 2.70435 R38 2.08866 -0.00862 -0.02270 -0.02131 -0.04402 2.04464 R39 2.69842 -0.00041 0.00195 -0.00303 -0.00107 2.69734 R40 1.83016 0.00106 0.00156 0.00178 0.00334 1.83351 R41 1.83453 0.00194 0.00311 0.00307 0.00618 1.84071 R42 2.55672 -0.00866 -0.01049 -0.01678 -0.02727 2.52945 R43 2.31053 -0.01511 -0.01225 -0.01700 -0.02925 2.28128 R44 2.70633 0.00226 0.00252 0.00619 0.00872 2.71505 R45 2.08567 -0.00680 -0.01584 -0.01792 -0.03376 2.05191 R46 2.08406 -0.00816 -0.01883 -0.02182 -0.04065 2.04341 R47 2.08564 -0.00688 -0.01606 -0.01816 -0.03422 2.05142 R48 2.90599 0.00140 0.00005 0.00743 0.00739 2.91338 R49 2.10753 -0.00934 -0.02057 -0.02744 -0.04801 2.05951 R50 2.70408 0.00079 0.00096 0.00079 0.00150 2.70557 R51 2.85591 0.00497 0.00502 0.01876 0.02378 2.87969 R52 2.93418 0.00135 0.00842 -0.00155 0.00722 2.94141 R53 2.09233 -0.00944 -0.02161 -0.02618 -0.04779 2.04454 R54 2.69201 0.00039 0.01053 -0.00966 0.00117 2.69318 R55 2.68723 -0.00399 0.00455 -0.01757 -0.01302 2.67422 R56 2.91044 -0.00105 -0.00214 -0.00105 -0.00334 2.90710 R57 2.09989 -0.00887 -0.01953 -0.02549 -0.04502 2.05486 R58 2.67329 0.00146 0.00213 0.00333 0.00545 2.67875 R59 2.95541 0.00453 0.02033 0.01003 0.03021 2.98563 R60 2.09557 -0.01040 -0.02327 -0.02968 -0.05295 2.04262 R61 2.68007 0.00349 0.00726 0.00622 0.01348 2.69355 R62 2.09213 -0.00902 -0.02043 -0.02506 -0.04549 2.04664 R63 2.70571 -0.00105 0.00339 -0.00651 -0.00312 2.70259 R64 1.83604 0.00083 0.00193 0.00086 0.00279 1.83883 R65 1.83262 0.00144 0.00204 0.00250 0.00454 1.83716 R66 2.56742 -0.00709 -0.00714 -0.01508 -0.02222 2.54520 R67 2.30760 -0.01568 -0.01304 -0.01729 -0.03033 2.27727 R68 2.71250 0.00329 0.00495 0.00807 0.01302 2.72552 R69 2.08537 -0.00688 -0.01617 -0.01804 -0.03421 2.05116 R70 2.08453 -0.00708 -0.01672 -0.01851 -0.03524 2.04929 R71 2.08397 -0.00845 -0.01929 -0.02283 -0.04212 2.04184 R72 2.91323 0.00016 0.00315 -0.00050 0.00258 2.91581 R73 2.10316 -0.00983 -0.02120 -0.02903 -0.05022 2.05293 R74 2.69250 0.00479 0.00758 0.01183 0.01946 2.71195 R75 2.87281 0.00613 0.00275 0.02687 0.02962 2.90243 R76 2.93038 0.00280 0.00849 0.00746 0.01609 2.94647 R77 2.09650 -0.00871 -0.01928 -0.02472 -0.04400 2.05250 R78 2.72057 0.00344 0.00869 0.00480 0.01350 2.73407 R79 2.63681 -0.00396 -0.00194 -0.01136 -0.01330 2.62351 R80 2.91022 0.00017 0.00386 -0.00246 0.00142 2.91164 R81 2.09927 -0.00829 -0.02049 -0.02201 -0.04250 2.05677 R82 2.68579 0.00238 0.00462 0.00464 0.00926 2.69506 R83 2.90961 -0.00182 -0.00172 -0.00969 -0.01156 2.89805 R84 2.10062 -0.00977 -0.02184 -0.02809 -0.04993 2.05069 R85 2.66231 0.00300 0.00467 0.00634 0.01101 2.67333 R86 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-0.02053 -0.03244 -0.05289 1.60950 D211 -0.45088 -0.00326 -0.02060 -0.03388 -0.05426 -0.50514 D212 1.09486 -0.00071 -0.00594 0.00697 0.00126 1.09613 D213 -1.08526 0.00114 0.00596 0.02998 0.03580 -1.04946 D214 -3.08080 -0.00040 0.00250 0.02376 0.02639 -3.05442 D215 1.10504 -0.00130 -0.00281 -0.03125 -0.03378 1.07126 D216 -3.03203 -0.00268 -0.01349 -0.04651 -0.05978 -3.09181 D217 -0.99154 -0.00105 -0.00589 -0.04711 -0.05348 -1.04502 D218 -0.53396 0.00042 0.00241 0.01072 0.01323 -0.52073 D219 1.54617 -0.00015 -0.00311 -0.00500 -0.00789 1.53828 D220 -2.70990 0.00054 -0.00136 0.00582 0.00448 -2.70542 D221 1.56477 -0.00048 -0.00151 -0.00369 -0.00520 1.55957 D222 -2.63829 -0.00105 -0.00703 -0.01941 -0.02631 -2.66460 D223 -0.61117 -0.00035 -0.00528 -0.00859 -0.01395 -0.62512 D224 -2.62692 -0.00109 -0.00529 -0.00757 -0.01284 -2.63977 D225 -0.54679 -0.00167 -0.01082 -0.02329 -0.03396 -0.58075 D226 1.48032 -0.00097 -0.00906 -0.01247 -0.02160 1.45873 D227 1.30391 -0.00124 -0.00778 -0.01123 -0.01910 1.28481 D228 -2.86109 0.00099 0.00361 0.00319 0.00691 -2.85418 D229 -0.78813 -0.00068 -0.00528 -0.00664 -0.01194 -0.80007 D230 -0.98808 -0.00298 -0.01546 -0.02784 -0.04308 -1.03116 D231 1.07672 -0.00048 -0.00439 -0.01178 -0.01619 1.06054 D232 -3.11546 -0.00043 -0.00637 -0.00107 -0.00752 -3.12298 D233 -3.06514 -0.00066 -0.00307 0.00057 -0.00227 -3.06741 D234 -1.00034 0.00184 0.00800 0.01663 0.02462 -0.97571 D235 1.09067 0.00190 0.00601 0.02733 0.03329 1.12396 D236 1.20910 -0.00188 -0.00704 -0.02025 -0.02711 1.18199 D237 -3.00928 0.00062 0.00403 -0.00419 -0.00022 -3.00949 D238 -0.91827 0.00068 0.00204 0.00652 0.00845 -0.90982 D239 0.89391 0.00235 0.01140 0.04574 0.05705 0.95096 D240 -1.27530 0.00157 0.00495 0.04300 0.04793 -1.22736 D241 2.95753 0.00083 0.00366 0.03359 0.03735 2.99488 D242 0.01054 0.00018 0.00195 0.00184 0.00389 0.01443 D243 -3.13286 0.00006 -0.00092 0.00344 0.00242 -3.13044 Item Value Threshold Converged? Maximum Force 0.018796 0.000450 NO RMS Force 0.003699 0.000300 NO Maximum Displacement 1.069704 0.001800 NO RMS Displacement 0.185683 0.001200 NO Predicted change in Energy=-2.450477D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:45:03 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 -6.367255 -0.369965 1.519385 2 6 0 -6.075361 -0.058839 -0.876497 3 6 0 -7.007151 1.200818 -0.774509 4 6 0 -7.930132 1.229311 0.454171 5 6 0 -7.325287 0.548923 1.650908 6 1 0 -7.657983 1.154682 -1.645687 7 1 0 -8.075973 2.283361 0.681174 8 1 0 -7.649768 0.808443 2.646720 9 1 0 -6.493984 -0.754436 -1.586914 10 8 0 -5.872569 -0.803862 0.320211 11 8 0 -4.824833 0.270765 -1.451789 12 8 0 -6.265502 2.406220 -0.747546 13 1 0 -5.655982 2.431795 -1.511822 14 8 0 -9.172010 0.614352 0.055190 15 1 0 -9.749106 0.566686 0.835594 16 6 0 -5.760915 -1.053990 2.707415 17 8 0 -5.326132 -2.315940 2.549487 18 8 0 -5.650872 -0.465027 3.755660 19 6 0 -5.441056 -3.017823 1.292909 20 1 0 -5.215639 -4.051187 1.521560 21 1 0 -6.449315 -2.952104 0.891191 22 1 0 -4.735694 -2.635550 0.563832 23 6 0 -2.508256 -0.302360 -1.113829 24 6 0 -0.893225 1.461485 -1.227760 25 6 0 -1.847216 2.348702 -0.365257 26 6 0 -3.314062 2.082809 -0.756863 27 6 0 -3.696346 0.583505 -0.629010 28 1 0 -1.957044 -0.702317 -0.268079 29 1 0 -1.655161 3.386825 -0.599484 30 1 0 -3.933564 2.653411 -0.086449 31 1 0 -3.916010 0.353718 0.405215 32 1 0 -0.401832 2.030362 -1.997591 33 8 0 -1.616836 0.459251 -1.941799 34 8 0 0.074038 0.901351 -0.358137 35 8 0 -1.646241 2.237132 1.038852 36 1 0 -1.570111 1.299287 1.275567 37 8 0 -3.597538 2.579848 -2.068573 38 1 0 -3.237261 1.939539 -2.708101 39 6 0 -3.038544 -1.515760 -1.869928 40 8 0 -2.928826 -1.383524 -3.197380 41 8 0 -3.518259 -2.462400 -1.294532 42 6 0 -3.445398 -2.491172 -3.952690 43 1 0 -4.505799 -2.626768 -3.762485 44 1 0 -3.278690 -2.245456 -4.992446 45 1 0 -2.927651 -3.409742 -3.694580 46 6 0 2.492992 0.806086 -0.610393 47 6 0 3.284567 -0.859122 0.873887 48 6 0 2.519608 -1.839118 -0.062712 49 6 0 1.114613 -1.302431 -0.386035 50 6 0 1.136014 0.166845 -0.966494 51 1 0 3.260630 0.387334 -1.260890 52 1 0 2.387281 -2.772948 0.478454 53 1 0 0.699830 -1.973379 -1.125053 54 1 0 0.993657 0.133980 -2.039630 55 1 0 3.126456 -1.108284 1.914788 56 8 0 2.808790 0.478286 0.747054 57 8 0 4.669967 -0.927237 0.593480 58 8 0 3.186772 -2.056737 -1.294350 59 1 0 3.996049 -2.555974 -1.087735 60 8 0 0.270778 -1.413877 0.757288 61 1 0 0.473252 -0.666225 1.344794 62 6 0 2.566634 2.318092 -0.785279 63 8 0 3.515101 2.848138 0.010651 64 8 0 1.925291 2.942901 -1.591819 65 6 0 3.662769 4.280054 -0.078732 66 1 0 3.982371 4.572710 -1.073902 67 1 0 2.722072 4.770526 0.146068 68 1 0 4.410693 4.545326 0.654558 69 6 0 6.819747 -1.773057 1.328876 70 6 0 7.394386 0.151935 -0.061788 71 6 0 6.637657 1.164996 0.850456 72 6 0 5.965491 0.486411 2.059463 73 6 0 5.568797 -0.952090 1.705602 74 1 0 7.256164 -2.168364 2.241817 75 1 0 5.861341 1.639146 0.252857 76 1 0 6.704722 0.460335 2.853481 77 1 0 5.080362 -1.410972 2.558757 78 1 0 6.765464 -0.198900 -0.874847 79 8 0 7.847651 -0.977887 0.720074 80 8 0 8.501206 0.734611 -0.664135 81 1 0 9.071560 0.999599 0.080768 82 8 0 7.543092 2.138014 1.367527 83 1 0 7.770151 2.741018 0.640742 84 8 0 4.858388 1.202644 2.571914 85 1 0 4.223832 1.366097 1.846980 86 6 0 6.479707 -2.966779 0.424227 87 8 0 7.354239 -3.110426 -0.578182 88 8 0 5.528028 -3.684691 0.603791 89 1 0 8.015886 -2.395020 -0.459206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1192233 0.0242205 0.0232090 Leave Link 202 at Sat Mar 29 09:45:03 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7822.1826190249 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 09:45:03 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 721 725 729 735 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:45:06 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:45:06 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.004891 0.001388 0.001112 Rot= 0.999999 0.000947 -0.000753 -0.000255 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= -2856.85385024277 Leave Link 401 at Sat Mar 29 09:45:12 2014, MaxMem= 1048576000 cpu: 43.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.78941335531 DIIS: error= 7.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.78941335531 IErMin= 1 ErrMin= 7.79D-03 ErrMax= 7.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-02 BMatP= 8.12D-02 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.400 Goal= None Shift= 0.000 GapD= 1.400 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.68D-04 MaxDP=3.33D-02 OVMax= 4.13D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.68D-04 CP: 9.98D-01 E= -2856.92701097277 Delta-E= -0.137597617468 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.92701097277 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-03 BMatP= 8.12D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: -0.196D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.193D-01 0.102D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=1.58D-02 DE=-1.38D-01 OVMax= 1.86D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.36D-04 CP: 9.97D-01 1.06D+00 E= -2856.92503602199 Delta-E= 0.001974950788 Rises=F Damp=F DIIS: error= 2.60D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.92701097277 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 2.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-03 BMatP= 2.58D-03 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 Coeff-Com: -0.402D-01 0.649D+00 0.392D+00 Coeff-En: 0.000D+00 0.641D+00 0.359D+00 Coeff: -0.659D-02 0.642D+00 0.365D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.76D-05 MaxDP=1.44D-02 DE= 1.97D-03 OVMax= 1.54D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.68D-05 CP: 9.98D-01 1.07D+00 4.17D-01 E= -2856.92959445551 Delta-E= -0.004558433520 Rises=F Damp=F DIIS: error= 5.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.92959445551 IErMin= 4 ErrMin= 5.72D-04 ErrMax= 5.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 2.58D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.72D-03 Coeff-Com: -0.204D-01 0.247D+00 0.205D+00 0.569D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.203D-01 0.245D+00 0.204D+00 0.571D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=2.97D-03 DE=-4.56D-03 OVMax= 4.03D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.54D-05 CP: 9.98D-01 1.08D+00 4.54D-01 6.55D-01 E= -2856.92974801392 Delta-E= -0.000153558418 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.92974801392 IErMin= 5 ErrMin= 2.03D-04 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -0.775D-02 0.788D-01 0.816D-01 0.351D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.140D+00 0.860D+00 Coeff: -0.773D-02 0.786D-01 0.815D-01 0.351D+00 0.497D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=1.04D-03 DE=-1.54D-04 OVMax= 1.21D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.75D-06 CP: 9.98D-01 1.08D+00 4.58D-01 7.39D-01 6.44D-01 E= -2856.92977994312 Delta-E= -0.000031929201 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.92977994312 IErMin= 6 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 4.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.123D-01 0.195D-01 0.120D+00 0.259D+00 0.591D+00 Coeff: -0.170D-02 0.123D-01 0.195D-01 0.120D+00 0.259D+00 0.591D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=2.10D-04 DE=-3.19D-05 OVMax= 4.74D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.92967805880 Delta-E= 0.000101884321 Rises=F Damp=F DIIS: error= 6.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92967805880 IErMin= 1 ErrMin= 6.99D-05 ErrMax= 6.99D-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= 0.204 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=2.10D-04 DE= 1.02D-04 OVMax= 6.86D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.92968404649 Delta-E= -0.000005987687 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.92968404649 IErMin= 2 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 7.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D+00 0.787D+00 Coeff: 0.213D+00 0.787D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=3.78D-04 DE=-5.99D-06 OVMax= 1.12D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 9.96D-01 E= -2856.92968232177 Delta-E= 0.000001724720 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.92968404649 IErMin= 2 ErrMin= 3.27D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-02 0.601D+00 0.402D+00 Coeff: -0.276D-02 0.601D+00 0.402D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=2.32D-04 DE= 1.72D-06 OVMax= 6.94D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.28D-07 CP: 1.00D+00 1.01D+00 3.99D-01 E= -2856.92968543051 Delta-E= -0.000003108742 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.92968543051 IErMin= 4 ErrMin= 5.67D-06 ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-08 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-02 0.352D+00 0.245D+00 0.408D+00 Coeff: -0.562D-02 0.352D+00 0.245D+00 0.408D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=2.96D-05 DE=-3.11D-06 OVMax= 3.79D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.01D+00 4.07D-01 5.34D-01 E= -2856.92968546838 Delta-E= -0.000000037864 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.92968546838 IErMin= 5 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 4.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.164D+00 0.115D+00 0.234D+00 0.490D+00 Coeff: -0.301D-02 0.164D+00 0.115D+00 0.234D+00 0.490D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=9.65D-06 DE=-3.79D-08 OVMax= 1.35D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.19D-08 CP: 1.00D+00 1.01D+00 4.09D-01 5.60D-01 7.62D-01 E= -2856.92968546905 Delta-E= -0.000000000675 Rises=F Damp=F DIIS: error= 4.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.92968546905 IErMin= 6 ErrMin= 4.71D-07 ErrMax= 4.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-03 0.263D-01 0.189D-01 0.552D-01 0.278D+00 0.622D+00 Coeff: -0.627D-03 0.263D-01 0.189D-01 0.552D-01 0.278D+00 0.622D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=2.35D-06 DE=-6.75D-10 OVMax= 6.34D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.01D+00 4.08D-01 5.67D-01 8.16D-01 CP: 7.61D-01 E= -2856.92968547014 Delta-E= -0.000000001088 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.92968547014 IErMin= 7 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-04-0.267D-02-0.160D-02 0.649D-02 0.108D+00 0.365D+00 Coeff-Com: 0.524D+00 Coeff: -0.408D-04-0.267D-02-0.160D-02 0.649D-02 0.108D+00 0.365D+00 Coeff: 0.524D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=8.43D-07 DE=-1.09D-09 OVMax= 1.41D-06 SCF Done: E(RB3LYP) = -2856.92968547 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0085 KE= 2.832856708646D+03 PE=-2.233768194903D+04 EE= 8.825712935892D+03 Leave Link 502 at Sat Mar 29 09:48:26 2014, MaxMem= 1048576000 cpu: 1548.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 09:48:27 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 Sat Mar 29 09:48:27 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 Sat Mar 29 09:49:22 2014, MaxMem= 1048576000 cpu: 442.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68017648D+00 4.26218309D-01-1.51261596D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005146471 0.000242876 -0.002626867 2 6 0.000508173 0.007386767 0.005443591 3 6 0.006912237 0.000505676 0.003679889 4 6 -0.000734322 -0.008435138 0.001121314 5 6 0.000068551 0.004003099 -0.005036213 6 1 -0.003348985 0.001991496 -0.006102875 7 1 -0.002956567 0.006145756 0.000578447 8 1 -0.000615882 0.001566226 0.003483506 9 1 -0.006218739 -0.006792059 -0.004167751 10 8 -0.000509979 0.017369530 -0.006339613 11 8 -0.000110492 0.001102565 -0.000662127 12 8 -0.001011946 -0.000854840 0.000401397 13 1 -0.000165966 -0.001983649 0.001065485 14 8 0.002358049 0.000682425 0.000059198 15 1 0.002024149 0.000057524 -0.000627974 16 6 0.003398434 -0.000533612 -0.010953879 17 8 0.001686355 0.001883153 0.004660712 18 8 -0.000728447 -0.003527999 0.009052034 19 6 0.001547087 -0.008702245 0.002456345 20 1 0.001493272 -0.006332530 0.004688873 21 1 -0.002951266 -0.001632200 0.000188671 22 1 0.002110414 -0.003662682 0.001168810 23 6 -0.000307884 0.003602936 -0.003539036 24 6 -0.002517005 -0.008417438 0.010020810 25 6 0.000779707 -0.007842203 0.002194333 26 6 0.003080104 -0.006197114 -0.005707220 27 6 0.002768562 0.002004453 -0.005769038 28 1 0.003610714 -0.001471387 0.005863283 29 1 0.002771429 0.007282560 -0.001248567 30 1 -0.005818745 0.005520817 0.005190052 31 1 -0.000672291 -0.001866825 0.005429270 32 1 0.003927173 0.005926509 -0.008130511 33 8 0.000007372 -0.000117233 0.000306539 34 8 -0.001036098 0.003621403 -0.001305793 35 8 -0.003737815 -0.001063398 -0.002479709 36 1 0.002204155 0.000714498 -0.001304987 37 8 0.000147739 -0.000674523 0.001600226 38 1 -0.000093590 0.000386179 0.001461328 39 6 0.005573991 0.013060363 -0.002638177 40 8 -0.000966252 -0.003867725 0.001439936 41 8 -0.002617952 -0.008466763 -0.000393890 42 6 0.000120424 0.000435685 0.000451769 43 1 -0.004992438 0.000454721 0.001486018 44 1 0.001401531 0.002304968 -0.005570663 45 1 0.003193985 -0.003841887 0.001761566 46 6 -0.004867735 0.002816889 0.003485300 47 6 0.004509555 0.000958777 -0.004181073 48 6 0.001848067 0.006030721 -0.001117568 49 6 0.000047711 0.004716544 0.005172226 50 6 0.000256904 -0.001245257 0.006954545 51 1 0.002675768 -0.002887298 -0.004796013 52 1 0.000143451 -0.005779949 0.002507449 53 1 -0.004817226 -0.003908166 -0.005215128 54 1 0.001237025 0.000279276 -0.006641450 55 1 -0.003435876 -0.001833067 0.006806127 56 8 0.000515803 -0.004734766 0.000567430 57 8 -0.004927039 -0.004587236 -0.005257308 58 8 0.000607891 0.000456000 0.000926658 59 1 -0.000008167 0.001158379 -0.000063107 60 8 0.004433039 0.000101083 -0.000193797 61 1 -0.000898036 0.000544230 -0.001734763 62 6 0.003577544 -0.007155033 0.004331657 63 8 -0.001644933 0.003129839 0.000086933 64 8 -0.005140208 0.004726821 -0.005618884 65 6 -0.000853571 -0.002154375 -0.000888039 66 1 0.001546131 0.000223151 -0.005142352 67 1 -0.005020205 0.001677547 0.001349584 68 1 0.004546062 0.000203718 0.004770589 69 6 -0.006843675 0.008175859 -0.003415985 70 6 -0.002834705 0.004174825 0.002548667 71 6 0.003358253 -0.002033435 0.002593294 72 6 -0.005825256 0.000914837 -0.002552089 73 6 0.004562685 0.005180575 -0.004309259 74 1 0.002987782 -0.001436653 0.005432309 75 1 -0.002827832 0.003012344 -0.003933632 76 1 0.004390016 -0.000454459 0.005807964 77 1 -0.002614967 -0.003652984 0.005003556 78 1 -0.005557380 -0.002269055 -0.002696423 79 8 0.005115391 0.000710685 0.000593053 80 8 0.001071118 -0.005862181 0.005708919 81 1 0.001297724 0.003259338 -0.000705854 82 8 0.001045847 -0.000701210 -0.000963580 83 1 -0.001044350 -0.000383082 0.000539648 84 8 0.004631219 0.001565333 -0.000604510 85 1 0.000274587 -0.001158668 0.000599638 86 6 0.005164946 0.006412478 -0.002086453 87 8 -0.002703833 -0.006425114 -0.002330416 88 8 -0.004426362 -0.005086314 -0.000847302 89 1 0.002012364 0.001350317 -0.001139076 ------------------------------------------------------------------- Cartesian Forces: Max 0.017369530 RMS 0.003967453 Leave Link 716 at Sat Mar 29 09:49:22 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067629160 RMS 0.005878818 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 = .58788D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.27D-03 DEPred=-2.45D-02 R= 2.56D-01 Trust test= 2.56D-01 RLast= 6.79D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00321 0.00323 0.00384 0.00436 Eigenvalues --- 0.00460 0.00511 0.00527 0.00610 0.00669 Eigenvalues --- 0.00967 0.00981 0.01015 0.01043 0.01069 Eigenvalues --- 0.01264 0.01275 0.01293 0.01306 0.01319 Eigenvalues --- 0.01327 0.01358 0.01369 0.01429 0.01440 Eigenvalues --- 0.01455 0.01457 0.01460 0.01475 0.01507 Eigenvalues --- 0.01520 0.01520 0.01521 0.01542 0.01567 Eigenvalues --- 0.01583 0.01631 0.01729 0.01892 0.02163 Eigenvalues --- 0.02204 0.02256 0.02269 0.02357 0.03010 Eigenvalues --- 0.03040 0.03080 0.03424 0.03556 0.03690 Eigenvalues --- 0.03905 0.03978 0.04350 0.04457 0.04494 Eigenvalues --- 0.04505 0.04665 0.04670 0.04721 0.04755 Eigenvalues --- 0.04806 0.04837 0.04894 0.04949 0.05039 Eigenvalues --- 0.05058 0.05143 0.05170 0.05197 0.05406 Eigenvalues --- 0.05487 0.05558 0.05848 0.05875 0.05960 Eigenvalues --- 0.06046 0.06236 0.06358 0.06463 0.06494 Eigenvalues --- 0.06624 0.06699 0.06721 0.06883 0.06986 Eigenvalues --- 0.06997 0.07154 0.07174 0.07269 0.07345 Eigenvalues --- 0.07612 0.08130 0.08243 0.08823 0.09223 Eigenvalues --- 0.09326 0.09662 0.09828 0.10073 0.10155 Eigenvalues --- 0.10196 0.10599 0.10629 0.10679 0.10812 Eigenvalues --- 0.11019 0.11181 0.12403 0.12603 0.12808 Eigenvalues --- 0.13327 0.14988 0.15608 0.15831 0.15929 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16258 0.16641 Eigenvalues --- 0.16883 0.16958 0.16996 0.17602 0.17616 Eigenvalues --- 0.17874 0.18554 0.19160 0.19328 0.19608 Eigenvalues --- 0.19984 0.20074 0.20109 0.20304 0.20672 Eigenvalues --- 0.21052 0.21254 0.21476 0.21544 0.24174 Eigenvalues --- 0.24954 0.24994 0.24997 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26063 0.26135 0.26265 Eigenvalues --- 0.26360 0.26625 0.26914 0.27091 0.27537 Eigenvalues --- 0.27686 0.27842 0.27956 0.28044 0.28127 Eigenvalues --- 0.28371 0.28419 0.28515 0.30105 0.30296 Eigenvalues --- 0.30437 0.30499 0.30527 0.30585 0.30638 Eigenvalues --- 0.30706 0.30770 0.30818 0.30843 0.30886 Eigenvalues --- 0.30962 0.31042 0.31110 0.31134 0.31195 Eigenvalues --- 0.31232 0.31399 0.31534 0.31600 0.31704 Eigenvalues --- 0.31779 0.31858 0.31935 0.31940 0.31947 Eigenvalues --- 0.31957 0.32156 0.32704 0.33564 0.33767 Eigenvalues --- 0.38278 0.38304 0.38665 0.40730 0.40809 Eigenvalues --- 0.40953 0.41074 0.41135 0.41206 0.41377 Eigenvalues --- 0.41510 0.41607 0.41692 0.41800 0.42600 Eigenvalues --- 0.42738 0.42806 0.43291 0.43434 0.43538 Eigenvalues --- 0.43581 0.43999 0.44606 0.44878 0.46255 Eigenvalues --- 0.46878 0.50603 0.51979 0.52502 0.52796 Eigenvalues --- 0.53061 0.53155 0.53253 0.53365 0.53397 Eigenvalues --- 0.53723 0.53753 0.53944 0.54145 0.54441 Eigenvalues --- 0.54866 0.69517 0.88715 0.89861 0.90078 Eigenvalues --- 0.90431 RFO step: Lambda=-1.80445262D-02 EMin= 3.18277701D-03 Quartic linear search produced a step of -0.40333. Iteration 1 RMS(Cart)= 0.18060651 RMS(Int)= 0.01040724 Iteration 2 RMS(Cart)= 0.10235630 RMS(Int)= 0.00202287 Iteration 3 RMS(Cart)= 0.00479761 RMS(Int)= 0.00014197 Iteration 4 RMS(Cart)= 0.00001659 RMS(Int)= 0.00014189 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014189 ITry= 1 IFail=0 DXMaxC= 2.41D+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 2.52084 0.00511 0.00281 0.00312 0.00598 2.52682 R2 2.58485 0.00471 0.00788 -0.00757 0.00037 2.58522 R3 2.83267 0.02183 -0.00337 0.03367 0.03030 2.86297 R4 2.96715 -0.00407 -0.01437 0.01183 -0.00258 2.96457 R5 2.03862 0.00954 0.02673 -0.01863 0.00810 2.04672 R6 2.69131 0.00389 0.00029 -0.00143 -0.00112 2.69019 R7 2.67476 0.00303 0.00702 -0.01480 -0.00778 2.66698 R8 2.90451 -0.00363 0.00026 -0.00722 -0.00703 2.89747 R9 2.05682 0.00680 0.01940 -0.01293 0.00647 2.06329 R10 2.67499 -0.00300 -0.00008 -0.00476 -0.00485 2.67014 R11 2.84147 -0.00313 -0.00729 0.00478 -0.00252 2.83896 R12 2.05609 0.00647 0.02004 -0.01500 0.00504 2.06113 R13 2.72515 -0.00393 -0.00771 0.00406 -0.00365 2.72150 R14 2.03905 0.00377 0.00986 -0.00631 0.00355 2.04260 R15 2.70452 0.00093 0.00002 -0.00318 -0.00316 2.70137 R16 1.84796 -0.00099 -0.00303 0.00301 -0.00002 1.84794 R17 1.83638 -0.00171 -0.00283 0.00133 -0.00150 1.83488 R18 2.53991 0.01702 0.01370 -0.01089 0.00281 2.54272 R19 2.28165 0.00607 0.01260 -0.01350 -0.00090 2.28075 R20 2.72857 0.00231 -0.00377 0.00114 -0.00263 2.72594 R21 2.04487 0.00735 0.01729 -0.01001 0.00728 2.05215 R22 2.05475 0.00257 0.01245 -0.01014 0.00231 2.05707 R23 2.04861 -0.00070 0.01406 -0.01490 -0.00084 2.04776 R24 2.94662 0.00304 -0.00543 0.01156 0.00618 2.95280 R25 2.05198 0.00694 0.02177 -0.01564 0.00612 2.05810 R26 2.71241 -0.00152 -0.00238 0.00017 -0.00213 2.71028 R27 2.88159 0.00106 -0.00791 0.01512 0.00720 2.88879 R28 2.95255 -0.00279 -0.00865 0.00450 -0.00421 2.94834 R29 2.03330 0.01074 0.02389 -0.01242 0.01147 2.04477 R30 2.69770 -0.00307 -0.00470 -0.00059 -0.00532 2.69238 R31 2.67621 -0.00554 0.00356 -0.01614 -0.01259 2.66362 R32 2.91269 -0.00047 -0.00025 -0.00077 -0.00102 2.91167 R33 2.04357 0.00775 0.02156 -0.01434 0.00722 2.05079 R34 2.68870 -0.00393 -0.00562 0.00117 -0.00445 2.68426 R35 2.93389 -0.00161 -0.00392 -0.00032 -0.00426 2.92962 R36 2.03427 0.00951 0.02419 -0.01367 0.01052 2.04478 R37 2.70435 -0.00291 -0.00818 0.00645 -0.00172 2.70263 R38 2.04464 0.00572 0.01775 -0.01075 0.00700 2.05165 R39 2.69734 -0.00203 0.00043 -0.00463 -0.00420 2.69314 R40 1.83351 -0.00084 -0.00135 0.00083 -0.00052 1.83298 R41 1.84071 -0.00125 -0.00249 0.00167 -0.00082 1.83989 R42 2.52945 -0.00012 0.01100 -0.01490 -0.00390 2.52555 R43 2.28128 0.00749 0.01180 -0.01080 0.00100 2.28228 R44 2.71505 0.00158 -0.00352 0.00726 0.00375 2.71880 R45 2.05191 0.00508 0.01362 -0.00831 0.00531 2.05722 R46 2.04341 0.00610 0.01640 -0.01015 0.00625 2.04965 R47 2.05142 0.00519 0.01380 -0.00834 0.00546 2.05688 R48 2.91338 -0.00601 -0.00298 -0.00436 -0.00730 2.90609 R49 2.05951 0.00586 0.01936 -0.01484 0.00453 2.06404 R50 2.70557 0.00253 -0.00060 0.00462 0.00409 2.70966 R51 2.87969 0.00063 -0.00959 0.01661 0.00701 2.88671 R52 2.94141 -0.00250 -0.00291 -0.00501 -0.00802 2.93338 R53 2.04454 0.00747 0.01928 -0.01154 0.00774 2.05228 R54 2.69318 -0.00175 -0.00047 -0.00762 -0.00816 2.68503 R55 2.67422 -0.00327 0.00525 -0.01712 -0.01187 2.66234 R56 2.90710 0.00109 0.00135 0.00003 0.00140 2.90850 R57 2.05486 0.00620 0.01816 -0.01272 0.00544 2.06030 R58 2.67875 -0.00072 -0.00220 0.00208 -0.00012 2.67863 R59 2.98563 -0.00152 -0.01219 0.00729 -0.00487 2.98076 R60 2.04262 0.00784 0.02136 -0.01382 0.00753 2.05016 R61 2.69355 -0.00369 -0.00544 0.00158 -0.00385 2.68970 R62 2.04664 0.00641 0.01835 -0.01226 0.00608 2.05273 R63 2.70259 0.00324 0.00126 -0.00052 0.00074 2.70333 R64 1.83883 -0.00061 -0.00112 0.00037 -0.00075 1.83807 R65 1.83716 -0.00082 -0.00183 0.00148 -0.00035 1.83681 R66 2.54520 0.00031 0.00896 -0.01261 -0.00365 2.54156 R67 2.27727 0.00895 0.01223 -0.01031 0.00192 2.27919 R68 2.72552 -0.00004 -0.00525 0.00706 0.00180 2.72732 R69 2.05116 0.00523 0.01380 -0.00821 0.00559 2.05675 R70 2.04929 0.00539 0.01421 -0.00840 0.00581 2.05511 R71 2.04184 0.00644 0.01699 -0.01046 0.00653 2.04838 R72 2.91581 -0.00290 -0.00104 -0.00525 -0.00630 2.90951 R73 2.05293 0.00629 0.02026 -0.01551 0.00474 2.05768 R74 2.71195 -0.00156 -0.00785 0.00859 0.00072 2.71267 R75 2.90243 0.00667 -0.01195 0.03290 0.02096 2.92339 R76 2.94647 -0.00296 -0.00649 0.00135 -0.00517 2.94130 R77 2.05250 0.00597 0.01775 -0.01251 0.00523 2.05773 R78 2.73407 -0.00199 -0.00545 0.00302 -0.00242 2.73165 R79 2.62351 -0.00138 0.00536 -0.01078 -0.00542 2.61809 R80 2.91164 -0.00014 -0.00057 -0.00224 -0.00281 2.90883 R81 2.05677 0.00549 0.01714 -0.01126 0.00588 2.06265 R82 2.69506 -0.00089 -0.00374 0.00326 -0.00047 2.69458 R83 2.89805 0.00334 0.00466 -0.00150 0.00321 2.90126 R84 2.05069 0.00725 0.02014 -0.01328 0.00686 2.05754 R85 2.67333 -0.00363 -0.00444 0.00146 -0.00298 2.67035 R86 2.05017 0.00666 0.01790 -0.01118 0.00671 2.05688 R87 1.84227 0.00111 -0.00262 0.00555 0.00292 1.84519 R88 1.83545 -0.00089 -0.00223 0.00183 -0.00040 1.83505 R89 1.84663 -0.00082 -0.00292 0.00302 0.00010 1.84673 R90 2.52847 0.00269 0.01049 -0.01332 -0.00283 2.52564 R91 2.27815 0.00640 0.01342 -0.01466 -0.00125 2.27690 R92 1.85515 0.00220 -0.00421 0.00772 0.00350 1.85865 A1 2.17084 -0.00856 -0.00246 -0.00815 -0.01083 2.16001 A2 2.12550 -0.02271 -0.00642 -0.02268 -0.02932 2.09618 A3 1.98645 0.03140 0.00904 0.03169 0.04049 2.02693 A4 1.90686 -0.00058 0.00097 -0.00182 -0.00067 1.90619 A5 2.03711 0.00183 0.01250 -0.01243 -0.00009 2.03702 A6 1.94324 -0.01039 -0.00174 -0.01863 -0.02050 1.92273 A7 1.84554 -0.00070 -0.00615 0.01313 0.00712 1.85266 A8 1.79808 0.00356 -0.00118 0.01938 0.01822 1.81630 A9 1.91510 0.00694 -0.00627 0.00610 -0.00032 1.91478 A10 2.00773 -0.00008 0.00136 -0.00780 -0.00643 2.00130 A11 1.84300 0.00068 0.00533 -0.00531 0.00024 1.84325 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0.00009 -0.00109 -0.00875 -0.00989 1.21304 D85 -3.02704 0.00003 -0.00703 0.00195 -0.00523 -3.03226 D86 -0.89796 0.00002 0.00268 -0.00553 -0.00294 -0.90090 D87 1.11223 -0.00071 -0.00142 -0.00101 -0.00219 1.11004 D88 0.98159 0.00025 -0.01161 0.02196 0.01036 0.99195 D89 3.06381 0.00031 -0.00371 0.01119 0.00748 3.07129 D90 -1.20688 -0.00006 -0.00999 0.01992 0.00996 -1.19692 D91 3.02800 0.00031 -0.00226 0.01162 0.00929 3.03729 D92 -1.17297 0.00037 0.00564 0.00085 0.00641 -1.16655 D93 0.83953 0.00000 -0.00063 0.00958 0.00890 0.84842 D94 -1.25900 0.00064 -0.00275 0.01714 0.01437 -1.24463 D95 0.82322 0.00070 0.00515 0.00636 0.01149 0.83472 D96 2.83571 0.00032 -0.00113 0.01509 0.01398 2.84969 D97 -0.80231 0.00145 -0.01924 0.06580 0.04661 -0.75570 D98 1.39680 0.00105 -0.02383 0.06484 0.04096 1.43776 D99 -2.88020 0.00165 -0.01461 0.05733 0.04272 -2.83748 D100 -2.74949 -0.00047 0.00792 -0.01291 -0.00503 -2.75452 D101 -0.68363 0.00056 0.00494 -0.00193 0.00298 -0.68065 D102 1.40970 0.00112 0.00540 0.00234 0.00773 1.41743 D103 1.46436 -0.00092 -0.00047 -0.00324 -0.00374 1.46063 D104 -2.75296 0.00012 -0.00345 0.00774 0.00427 -2.74870 D105 -0.65963 0.00068 -0.00299 0.01200 0.00902 -0.65061 D106 -0.56139 -0.00058 0.00295 -0.00613 -0.00321 -0.56460 D107 1.50447 0.00045 -0.00004 0.00485 0.00480 1.50927 D108 -2.68538 0.00101 0.00042 0.00912 0.00955 -2.67583 D109 1.36665 -0.00011 -0.00083 -0.00226 -0.00306 1.36359 D110 -0.83254 -0.00014 0.00057 -0.00083 -0.00025 -0.83279 D111 -2.88778 0.00006 -0.00119 0.00192 0.00069 -2.88710 D112 2.10159 -0.00120 -0.04036 0.09262 0.05231 2.15390 D113 -2.12126 -0.00014 -0.03659 0.08721 0.05063 -2.07063 D114 -0.03540 0.00124 -0.03014 0.08035 0.05015 0.01475 D115 -3.11734 -0.00039 -0.01079 0.01555 0.00433 -3.11301 D116 0.00288 0.00078 0.00318 0.00493 0.00855 0.01143 D117 1.06241 0.00018 0.00147 -0.00088 0.00064 1.06305 D118 -3.13193 -0.00001 -0.00053 0.00144 0.00090 -3.13102 D119 -1.04275 -0.00008 -0.00236 0.00399 0.00159 -1.04116 D120 -2.91059 0.00178 -0.00011 0.00497 0.00488 -2.90571 D121 1.31276 -0.00015 0.00366 0.00327 0.00692 1.31968 D122 -0.78435 -0.00001 -0.00277 0.01206 0.00923 -0.77512 D123 1.30800 0.00229 -0.00693 0.01500 0.00808 1.31607 D124 -0.75183 0.00036 -0.00315 0.01330 0.01011 -0.74172 D125 -2.84895 0.00050 -0.00958 0.02209 0.01242 -2.83652 D126 -0.83119 0.00067 0.00568 -0.00960 -0.00392 -0.83511 D127 -2.89102 -0.00127 0.00945 -0.01130 -0.00188 -2.89290 D128 1.29505 -0.00113 0.00302 -0.00251 0.00043 1.29548 D129 1.34918 0.00043 -0.01998 0.03073 0.01066 1.35984 D130 -0.71555 0.00024 -0.02463 0.04392 0.01930 -0.69626 D131 -2.72932 -0.00444 -0.03458 0.04431 0.00968 -2.71964 D132 2.70974 -0.00044 0.00662 -0.02863 -0.02205 2.68770 D133 -0.51256 0.00054 0.01427 -0.03080 -0.01672 -0.52928 D134 -1.46865 -0.00238 0.00665 -0.04022 -0.03349 -1.50214 D135 1.59224 -0.00139 0.01430 -0.04239 -0.02816 1.56408 D136 0.57457 0.00021 0.01205 -0.03475 -0.02251 0.55205 D137 -2.64773 0.00119 0.01970 -0.03693 -0.01719 -2.66492 D138 1.59409 0.00008 0.01015 -0.01453 -0.00447 1.58963 D139 -0.44228 -0.00072 -0.00306 -0.00359 -0.00671 -0.44899 D140 -2.58369 -0.00023 0.00411 -0.01305 -0.00900 -2.59269 D141 -0.44209 0.00021 -0.00197 -0.00198 -0.00391 -0.44600 D142 -2.47847 -0.00059 -0.01518 0.00897 -0.00615 -2.48462 D143 1.66332 -0.00010 -0.00801 -0.00050 -0.00845 1.65487 D144 -2.59077 0.00106 0.03488 -0.03228 0.00256 -2.58822 D145 1.65603 0.00026 0.02167 -0.02134 0.00032 1.65635 D146 -0.48537 0.00075 0.02884 -0.03080 -0.00198 -0.48735 D147 -0.67155 0.00021 0.01885 -0.03049 -0.01158 -0.68313 D148 -2.77589 0.00085 0.00549 -0.01349 -0.00799 -2.78388 D149 1.46336 -0.00362 -0.00715 -0.01372 -0.02095 1.44241 D150 -2.39238 0.00100 -0.00662 0.01066 0.00363 -2.38874 D151 -0.26852 -0.00014 0.00938 -0.00606 0.00304 -0.26549 D152 1.73016 0.00277 0.00876 0.00244 0.01189 1.74205 D153 0.93740 0.00065 -0.01682 0.03945 0.02261 0.96001 D154 3.02772 0.00011 -0.00764 0.02501 0.01729 3.04501 D155 -1.26379 0.00072 -0.01247 0.04437 0.03192 -1.23187 D156 2.97892 0.00072 -0.00693 0.02810 0.02111 3.00003 D157 -1.21394 0.00018 0.00225 0.01366 0.01579 -1.19816 D158 0.77773 0.00079 -0.00258 0.03302 0.03042 0.80815 D159 -1.22238 0.00151 -0.00879 0.03886 0.03007 -1.19231 D160 0.86794 0.00097 0.00039 0.02443 0.02475 0.89269 D161 2.85962 0.00158 -0.00444 0.04379 0.03938 2.89900 D162 1.19471 -0.00090 -0.00028 -0.00910 -0.00933 1.18538 D163 -2.95020 -0.00093 -0.00107 -0.01601 -0.01714 -2.96734 D164 -0.91270 0.00011 0.00408 -0.01205 -0.00796 -0.92066 D165 -2.40456 0.00175 0.02062 -0.03695 -0.01639 -2.42095 D166 -0.32378 -0.00010 0.01670 -0.03764 -0.02102 -0.34479 D167 1.78868 -0.00031 0.01474 -0.03544 -0.02080 1.76788 D168 1.82103 0.00104 0.00571 -0.01932 -0.01364 1.80739 D169 -2.38136 -0.00081 0.00178 -0.02001 -0.01827 -2.39963 D170 -0.26891 -0.00102 -0.00017 -0.01782 -0.01806 -0.28696 D171 -0.22106 0.00066 0.01295 -0.03210 -0.01914 -0.24020 D172 1.85973 -0.00119 0.00902 -0.03278 -0.02376 1.83596 D173 -2.31100 -0.00140 0.00707 -0.03059 -0.02355 -2.33455 D174 1.39921 -0.00011 -0.02003 0.04771 0.02768 1.42689 D175 -0.81041 0.00156 -0.01724 0.05627 0.03906 -0.77135 D176 -2.88905 0.00157 -0.01422 0.05351 0.03927 -2.84978 D177 2.59553 -0.00162 -0.02444 0.04403 0.01956 2.61508 D178 -1.58497 -0.00175 -0.03159 0.05475 0.02329 -1.56168 D179 0.50411 0.00137 -0.01874 0.05021 0.03138 0.53549 D180 -3.13945 0.00016 0.01320 -0.02401 -0.01059 3.13314 D181 0.08289 -0.00083 0.00402 -0.01928 -0.01548 0.06742 D182 -1.10552 -0.00012 -0.00226 0.00352 0.00121 -1.10431 D183 0.99989 0.00015 0.00116 -0.00049 0.00069 1.00059 D184 3.08446 0.00008 0.00011 0.00090 0.00103 3.08549 D185 -2.69588 0.00296 -0.00167 0.01316 0.01143 -2.68445 D186 1.49766 -0.00129 -0.00667 0.00725 0.00063 1.49829 D187 -0.60188 -0.00058 -0.00438 0.00421 -0.00019 -0.60207 D188 1.55072 0.00375 -0.00074 0.01823 0.01743 1.56815 D189 -0.53892 -0.00050 -0.00575 0.01231 0.00663 -0.53229 D190 -2.63846 0.00021 -0.00346 0.00928 0.00581 -2.63265 D191 -0.62719 0.00283 0.00507 0.00379 0.00881 -0.61838 D192 -2.71683 -0.00143 0.00006 -0.00213 -0.00199 -2.71882 D193 1.46681 -0.00071 0.00235 -0.00516 -0.00281 1.46400 D194 -0.54561 0.00130 0.00752 -0.01786 -0.01027 -0.55588 D195 -2.60910 0.00103 0.00176 -0.00357 -0.00180 -2.61090 D196 1.65459 -0.00017 0.00131 -0.00882 -0.00744 1.64715 D197 2.39113 0.00104 -0.00563 0.02263 0.01696 2.40809 D198 -0.74722 0.00058 -0.00616 0.01102 0.00483 -0.74239 D199 -1.81531 0.00035 0.00243 0.00670 0.00911 -1.80620 D200 1.32953 -0.00011 0.00190 -0.00491 -0.00302 1.32651 D201 0.18381 -0.00023 -0.00326 0.01528 0.01206 0.19587 D202 -2.95454 -0.00070 -0.00379 0.00367 -0.00007 -2.95461 D203 1.63071 -0.00063 0.01667 -0.03752 -0.02087 1.60985 D204 -0.45177 -0.00101 0.00867 -0.02979 -0.02115 -0.47291 D205 -2.56641 -0.00050 0.00923 -0.02894 -0.01979 -2.58620 D206 -0.49398 -0.00177 0.00085 -0.01629 -0.01540 -0.50937 D207 -2.57646 -0.00215 -0.00714 -0.00856 -0.01568 -2.59214 D208 1.59209 -0.00164 -0.00659 -0.00771 -0.01432 1.57777 D209 -2.59121 0.00179 0.02933 -0.03514 -0.00583 -2.59704 D210 1.60950 0.00141 0.02133 -0.02741 -0.00611 1.60339 D211 -0.50514 0.00192 0.02189 -0.02656 -0.00475 -0.50990 D212 1.09613 0.00106 -0.00051 0.01867 0.01812 1.11424 D213 -1.04946 0.00079 -0.01444 0.03803 0.02368 -1.02578 D214 -3.05442 0.00049 -0.01064 0.02677 0.01603 -3.03839 D215 1.07126 -0.00126 0.01362 -0.05659 -0.04311 1.02815 D216 -3.09181 -0.00098 0.02411 -0.06314 -0.03903 -3.13085 D217 -1.04502 -0.00185 0.02157 -0.06439 -0.04266 -1.08769 D218 -0.52073 0.00059 -0.00534 0.01141 0.00601 -0.51472 D219 1.53828 0.00001 0.00318 -0.00601 -0.00293 1.53535 D220 -2.70542 -0.00133 -0.00181 -0.00464 -0.00646 -2.71188 D221 1.55957 0.00063 0.00210 0.00010 0.00216 1.56173 D222 -2.66460 0.00005 0.01061 -0.01733 -0.00679 -2.67138 D223 -0.62512 -0.00128 0.00563 -0.01595 -0.01031 -0.63543 D224 -2.63977 0.00110 0.00518 -0.00011 0.00504 -2.63472 D225 -0.58075 0.00052 0.01370 -0.01754 -0.00390 -0.58465 D226 1.45873 -0.00082 0.00871 -0.01616 -0.00742 1.45130 D227 1.28481 0.00063 0.00770 -0.00173 0.00602 1.29083 D228 -2.85418 -0.00028 -0.00279 0.00520 0.00237 -2.85181 D229 -0.80007 0.00089 0.00482 0.00379 0.00860 -0.79147 D230 -1.03116 0.00311 0.01738 -0.01193 0.00536 -1.02580 D231 1.06054 -0.00004 0.00653 -0.00771 -0.00119 1.05934 D232 -3.12298 -0.00010 0.00303 -0.00464 -0.00159 -3.12456 D233 -3.06741 0.00250 0.00092 0.01486 0.01568 -3.05173 D234 -0.97571 -0.00065 -0.00993 0.01908 0.00913 -0.96658 D235 1.12396 -0.00071 -0.01343 0.02215 0.00874 1.13269 D236 1.18199 0.00237 0.01093 -0.00061 0.01025 1.19224 D237 -3.00949 -0.00078 0.00009 0.00360 0.00370 -3.00580 D238 -0.90982 -0.00084 -0.00341 0.00668 0.00330 -0.90652 D239 0.95096 0.00039 -0.02301 0.05693 0.03394 0.98490 D240 -1.22736 0.00086 -0.01933 0.04852 0.02921 -1.19815 D241 2.99488 0.00050 -0.01506 0.04190 0.02678 3.02166 D242 0.01443 -0.00056 -0.00157 -0.00751 -0.00910 0.00533 D243 -3.13044 -0.00007 -0.00098 0.00412 0.00316 -3.12728 Item Value Threshold Converged? Maximum Force 0.067629 0.000450 NO RMS Force 0.005879 0.000300 NO Maximum Displacement 2.409217 0.001800 NO RMS Displacement 0.279246 0.001200 NO Predicted change in Energy=-1.799774D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:49:23 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 -6.414828 -0.112081 1.504234 2 6 0 -6.042066 -0.139226 -0.904070 3 6 0 -6.925552 1.153140 -1.005679 4 6 0 -7.898671 1.356417 0.161650 5 6 0 -7.346396 0.846228 1.462281 6 1 0 -7.538083 1.020755 -1.899777 7 1 0 -8.038505 2.435900 0.230919 8 1 0 -7.691748 1.254941 2.401441 9 1 0 -6.473774 -0.915780 -1.523468 10 8 0 -5.885948 -0.707408 0.391848 11 8 0 -4.773773 0.092102 -1.478269 12 8 0 -6.136839 2.323004 -1.082247 13 1 0 -5.474122 2.213034 -1.792866 14 8 0 -9.126017 0.697948 -0.204529 15 1 0 -9.728285 0.757346 0.554777 16 6 0 -5.872811 -0.587074 2.836855 17 8 0 -5.545107 -1.871331 3.068783 18 8 0 -5.809269 0.203288 3.746769 19 6 0 -5.690557 -2.986874 2.165884 20 1 0 -5.546761 -3.859218 2.796463 21 1 0 -6.686627 -3.021390 1.728159 22 1 0 -4.940053 -2.963850 1.384561 23 6 0 -2.428349 -0.401512 -1.144549 24 6 0 -0.901176 1.428664 -1.202410 25 6 0 -1.888697 2.238938 -0.306611 26 6 0 -3.341497 1.932313 -0.718170 27 6 0 -3.660800 0.417168 -0.642148 28 1 0 -1.857613 -0.794950 -0.304545 29 1 0 -1.736932 3.296728 -0.495761 30 1 0 -3.991144 2.455791 -0.029136 31 1 0 -3.884041 0.151169 0.386500 32 1 0 -0.435645 2.051996 -1.954450 33 8 0 -1.582693 0.427836 -1.953267 34 8 0 0.082471 0.872914 -0.359585 35 8 0 -1.690524 2.068383 1.089566 36 1 0 -1.540705 1.127465 1.271432 37 8 0 -3.639681 2.461395 -2.012983 38 1 0 -3.247507 1.854217 -2.665271 39 6 0 -2.893321 -1.624700 -1.934791 40 8 0 -2.794467 -1.458845 -3.257235 41 8 0 -3.316665 -2.612219 -1.383247 42 6 0 -3.256248 -2.572391 -4.042539 43 1 0 -4.311302 -2.762897 -3.853628 44 1 0 -3.102022 -2.291605 -5.078781 45 1 0 -2.690829 -3.471533 -3.804670 46 6 0 2.497601 0.831742 -0.578994 47 6 0 3.302308 -0.946720 0.749541 48 6 0 2.568103 -1.842066 -0.284320 49 6 0 1.151997 -1.303938 -0.556208 50 6 0 1.160694 0.206417 -1.010946 51 1 0 3.279146 0.481250 -1.256739 52 1 0 2.459327 -2.831928 0.159539 53 1 0 0.741695 -1.915017 -1.353224 54 1 0 1.036840 0.258557 -2.088858 55 1 0 3.140046 -1.305549 1.761641 56 8 0 2.795481 0.380666 0.749103 57 8 0 4.682433 -0.953759 0.466584 58 8 0 3.247059 -1.908150 -1.526845 59 1 0 4.073304 -2.395395 -1.365623 60 8 0 0.313650 -1.508544 0.575678 61 1 0 0.494651 -0.786034 1.200176 62 6 0 2.542142 2.357757 -0.631840 63 8 0 3.442117 2.851646 0.237048 64 8 0 1.909891 3.023955 -1.413573 65 6 0 3.559885 4.290033 0.247434 66 1 0 3.914635 4.651592 -0.715902 67 1 0 2.595631 4.744211 0.463360 68 1 0 4.272653 4.520889 1.030775 69 6 0 6.855781 -1.798782 1.074115 70 6 0 7.345736 0.302063 -0.047414 71 6 0 6.578731 1.167959 0.993994 72 6 0 5.942885 0.316361 2.107497 73 6 0 5.588622 -1.076168 1.566713 74 1 0 7.310970 -2.297640 1.928277 75 1 0 5.782085 1.695731 0.466543 76 1 0 6.701225 0.206071 2.880964 77 1 0 5.124397 -1.663247 2.357011 78 1 0 6.703095 0.027355 -0.882438 79 8 0 7.856331 -0.898189 0.575669 80 8 0 8.423968 0.984931 -0.586432 81 1 0 8.990425 1.212346 0.175691 82 8 0 7.464920 2.090732 1.623583 83 1 0 7.660651 2.789876 0.978713 84 8 0 4.831041 0.930753 2.726477 85 1 0 4.167887 1.148072 2.042364 86 6 0 6.532902 -2.880128 0.015994 87 8 0 7.397727 -2.891789 -1.002929 88 8 0 5.599916 -3.636073 0.115138 89 1 0 8.046303 -2.180118 -0.802297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1175942 0.0240776 0.0233599 Leave Link 202 at Sat Mar 29 09:49:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7810.5784645411 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 09:49:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 710 714 723 725 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:49:25 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:49:26 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.004474 0.031288 -0.038415 Rot= 0.999999 -0.000829 -0.000212 0.000978 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= -2856.85769884309 Leave Link 401 at Sat Mar 29 09:49:31 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= -2856.66067679384 DIIS: error= 1.12D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.66067679384 IErMin= 1 ErrMin= 1.12D-02 ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-01 BMatP= 1.56D-01 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.46D-03 MaxDP=7.60D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.46D-03 CP: 9.96D-01 E= -2855.91320187092 Delta-E= 0.747474922924 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.59D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.66067679384 IErMin= 1 ErrMin= 1.12D-02 ErrMax= 1.59D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D+00 BMatP= 1.56D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D+00 0.949D-01 Coeff: 0.905D+00 0.949D-01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.64D-04 MaxDP=7.17D-02 DE= 7.47D-01 OVMax= 1.02D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 7.15D-04 CP: 9.97D-01 1.83D-01 E= -2856.90736438406 Delta-E= -0.994162513140 Rises=F Damp=F DIIS: error= 3.68D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.90736438406 IErMin= 3 ErrMin= 3.68D-03 ErrMax= 3.68D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-02 BMatP= 1.56D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-01 0.127D+00 0.852D+00 Coeff: 0.208D-01 0.127D+00 0.852D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=3.20D-02 DE=-9.94D-01 OVMax= 3.22D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.09D-04 CP: 9.96D-01 2.91D-01 8.96D-01 E= -2856.92412113395 Delta-E= -0.016756749896 Rises=F Damp=F DIIS: error= 2.83D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.92412113395 IErMin= 4 ErrMin= 2.83D-03 ErrMax= 2.83D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-02 BMatP= 3.91D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-01 0.617D-01 0.523D+00 0.448D+00 Coeff: -0.323D-01 0.617D-01 0.523D+00 0.448D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.86D-02 DE=-1.68D-02 OVMax= 2.39D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 6.46D-05 CP: 9.97D-01 2.89D-01 9.34D-01 4.29D-01 E= -2856.93610430847 Delta-E= -0.011983174514 Rises=F Damp=F DIIS: error= 7.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93610430847 IErMin= 5 ErrMin= 7.27D-04 ErrMax= 7.27D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.72D-04 BMatP= 1.68D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.154D-01 0.182D+00 0.241D+00 0.576D+00 Coeff: -0.142D-01 0.154D-01 0.182D+00 0.241D+00 0.576D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=5.18D-03 DE=-1.20D-02 OVMax= 8.25D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.50D-05 CP: 9.97D-01 2.88D-01 9.38D-01 4.89D-01 5.69D-01 E= -2856.93668443423 Delta-E= -0.000580125767 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93668443423 IErMin= 6 ErrMin= 3.23D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-04 BMatP= 9.72D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-02 0.322D-02 0.587D-01 0.105D+00 0.372D+00 0.466D+00 Coeff: -0.484D-02 0.322D-02 0.587D-01 0.105D+00 0.372D+00 0.466D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=2.09D-03 DE=-5.80D-04 OVMax= 3.07D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 8.14D-06 CP: 9.97D-01 2.87D-01 9.39D-01 4.94D-01 6.48D-01 CP: 5.02D-01 E= -2856.93683152320 Delta-E= -0.000147088966 Rises=F Damp=F DIIS: error= 8.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93683152320 IErMin= 7 ErrMin= 8.33D-05 ErrMax= 8.33D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-05 BMatP= 2.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.361D-03 0.130D-01 0.327D-01 0.145D+00 0.257D+00 Coeff-Com: 0.553D+00 Coeff: -0.131D-02 0.361D-03 0.130D-01 0.327D-01 0.145D+00 0.257D+00 Coeff: 0.553D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=5.15D-04 DE=-1.47D-04 OVMax= 5.49D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2856.93694914928 Delta-E= -0.000117626078 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93694914928 IErMin= 1 ErrMin= 5.91D-05 ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.55D-06 BMatP= 8.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=5.15D-04 DE=-1.18D-04 OVMax= 8.49D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 E= -2856.93695197915 Delta-E= -0.000002829875 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93695197915 IErMin= 1 ErrMin= 5.91D-05 ErrMax= 6.61D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.08D-06 BMatP= 8.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D+00 0.561D+00 Coeff: 0.439D+00 0.561D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=5.83D-04 DE=-2.83D-06 OVMax= 1.09D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 4.45D-06 CP: 1.00D+00 9.73D-01 E= -2856.93695385230 Delta-E= -0.000001873152 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93695385230 IErMin= 1 ErrMin= 5.91D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D-06 BMatP= 6.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01 0.439D+00 0.543D+00 Coeff: 0.180D-01 0.439D+00 0.543D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=3.19D-04 DE=-1.87D-06 OVMax= 5.16D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 8.31D-07 CP: 1.00D+00 9.93D-01 5.60D-01 E= -2856.93695685976 Delta-E= -0.000003007459 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93695685976 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-07 BMatP= 3.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-02 0.258D+00 0.344D+00 0.403D+00 Coeff: -0.482D-02 0.258D+00 0.344D+00 0.403D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=5.39D-05 DE=-3.01D-06 OVMax= 1.01D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 9.94D-01 5.73D-01 4.49D-01 E= -2856.93695701322 Delta-E= -0.000000153461 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93695701322 IErMin= 5 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.27D-09 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.127D+00 0.171D+00 0.223D+00 0.482D+00 Coeff: -0.339D-02 0.127D+00 0.171D+00 0.223D+00 0.482D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=7.74D-06 DE=-1.53D-07 OVMax= 1.97D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.51D-08 CP: 1.00D+00 9.95D-01 5.73D-01 4.48D-01 7.23D-01 E= -2856.93695701600 Delta-E= -0.000000002774 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93695701600 IErMin= 6 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-10 BMatP= 4.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.413D-01 0.557D-01 0.778D-01 0.245D+00 0.581D+00 Coeff: -0.126D-02 0.413D-01 0.557D-01 0.778D-01 0.245D+00 0.581D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=3.00D-06 DE=-2.77D-09 OVMax= 8.46D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 9.95D-01 5.73D-01 4.52D-01 7.65D-01 CP: 8.04D-01 E= -2856.93695701679 Delta-E= -0.000000000789 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93695701679 IErMin= 7 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.51D-11 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.838D-03 0.119D-02 0.527D-02 0.637D-01 0.385D+00 Coeff-Com: 0.544D+00 Coeff: -0.131D-03 0.838D-03 0.119D-02 0.527D-02 0.637D-01 0.385D+00 Coeff: 0.544D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.07D-06 DE=-7.89D-10 OVMax= 3.65D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.85D-09 CP: 1.00D+00 9.95D-01 5.73D-01 4.53D-01 7.74D-01 CP: 8.72D-01 6.37D-01 E= -2856.93695701656 Delta-E= 0.000000000229 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.93695701679 IErMin= 8 ErrMin= 4.39D-08 ErrMax= 4.39D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.30D-12 BMatP= 8.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-04-0.305D-02-0.410D-02-0.408D-02 0.103D-01 0.136D+00 Coeff-Com: 0.270D+00 0.595D+00 Coeff: 0.407D-04-0.305D-02-0.410D-02-0.408D-02 0.103D-01 0.136D+00 Coeff: 0.270D+00 0.595D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.14D-09 MaxDP=3.01D-07 DE= 2.29D-10 OVMax= 3.40D-07 SCF Done: E(RB3LYP) = -2856.93695702 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0085 KE= 2.832738982416D+03 PE=-2.231460255663D+04 EE= 8.814348152653D+03 Leave Link 502 at Sat Mar 29 09:53:11 2014, MaxMem= 1048576000 cpu: 1754.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 09:53:12 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 09:53:12 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 09:54:07 2014, MaxMem= 1048576000 cpu: 441.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.72240860D+00 2.13828414D-02-1.04186753D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196191 -0.001865552 -0.001647346 2 6 -0.004151798 0.007184831 0.003252532 3 6 0.005236758 0.001318778 0.003862355 4 6 0.000083167 -0.006377416 0.000309674 5 6 0.000085487 0.000880171 -0.001278357 6 1 -0.001881890 0.001389557 -0.005072886 7 1 -0.003194793 0.004362147 0.000160156 8 1 -0.000600459 0.001787959 0.001572246 9 1 -0.004223071 -0.005777529 -0.001363344 10 8 0.002532551 -0.005933325 0.002453616 11 8 0.004316963 -0.003219311 -0.000364256 12 8 -0.009758261 -0.003957258 0.001522511 13 1 0.002736056 0.002374022 0.002139823 14 8 0.001702185 0.000641380 0.001315719 15 1 0.000688911 -0.000436763 -0.000399477 16 6 -0.009119627 -0.002096398 -0.006456646 17 8 0.004863989 -0.002069400 -0.000628529 18 8 0.002883469 0.003689924 0.007290906 19 6 -0.002491262 0.006973333 0.001995851 20 1 0.000667105 -0.002965413 0.001741388 21 1 -0.003199769 0.001271734 -0.002071690 22 1 0.003703497 0.001244072 -0.004773203 23 6 -0.004807728 0.001939006 -0.004028819 24 6 -0.002583973 -0.004295324 0.005860596 25 6 0.000363441 -0.003316780 -0.000796411 26 6 0.002230081 -0.003556374 0.000851217 27 6 0.004473850 0.002683441 -0.004333423 28 1 0.002194614 -0.000572370 0.003366885 29 1 0.002430506 0.005127158 -0.000208865 30 1 -0.003587026 0.003569178 0.001886129 31 1 0.000970868 -0.002288307 0.001895033 32 1 0.002485854 0.004227437 -0.004806149 33 8 0.000262998 -0.001025485 -0.000384463 34 8 0.001034471 0.004116035 -0.000687670 35 8 -0.003487662 -0.001496499 -0.001677395 36 1 0.002070351 0.000956749 -0.000652094 37 8 0.005310852 -0.001526871 -0.002176207 38 1 0.001231142 0.000497584 0.000340541 39 6 0.002915832 0.008697690 0.002528216 40 8 -0.000265771 -0.001787369 -0.002790816 41 8 -0.002762500 -0.006288525 0.001794979 42 6 0.000068143 0.000323217 0.001202978 43 1 -0.003021461 0.000166681 0.001017455 44 1 0.000997266 0.002009474 -0.003221558 45 1 0.002054123 -0.002224621 0.001089922 46 6 -0.003092277 0.003857822 0.002420564 47 6 0.002341806 -0.000511904 -0.001364869 48 6 -0.000150348 0.003505058 0.000134054 49 6 0.000758258 0.002780240 0.001393142 50 6 0.000578769 -0.003299472 0.004349814 51 1 0.002061372 -0.001532869 -0.003220336 52 1 0.000415590 -0.004707233 0.000577738 53 1 -0.004036234 -0.002336827 -0.003166286 54 1 0.001318060 0.001261564 -0.004158812 55 1 -0.002319930 -0.001483008 0.004387065 56 8 0.000844832 0.000453538 0.000748729 57 8 -0.001819591 -0.002003311 -0.003766801 58 8 -0.000709171 -0.000203946 0.000707834 59 1 0.000121105 0.000418412 0.000152996 60 8 0.004967004 -0.001094851 0.000852577 61 1 -0.000840862 0.000311480 -0.001022404 62 6 0.001516823 -0.008474328 0.003780328 63 8 -0.000801168 0.002700464 0.000791772 64 8 -0.004038581 0.003981957 -0.004750786 65 6 -0.000793481 -0.001296975 -0.000690176 66 1 0.001035602 0.000343730 -0.003007808 67 1 -0.002991206 0.000906163 0.000730780 68 1 0.002698399 -0.000202707 0.003069616 69 6 -0.003683925 0.004737815 -0.002763649 70 6 -0.000567797 0.002674888 0.002321846 71 6 0.001563737 -0.001617267 0.000942892 72 6 -0.003452306 0.000746983 -0.002146729 73 6 0.001635472 0.003660411 -0.002315206 74 1 0.002703057 -0.002297849 0.003081667 75 1 -0.001654752 0.002472406 -0.002172329 76 1 0.002426500 -0.001042357 0.004367248 77 1 -0.001758911 -0.002996158 0.002817290 78 1 -0.003451723 -0.000749895 -0.002347392 79 8 0.001755901 -0.002517508 0.000495870 80 8 0.002215951 -0.003051288 0.002273430 81 1 -0.000836837 0.001490878 -0.000727804 82 8 0.001476892 -0.000554700 -0.001340042 83 1 -0.001206345 0.000026525 0.000713110 84 8 0.002407159 0.000686860 -0.000507364 85 1 0.000788496 -0.000835666 -0.000359026 86 6 0.005254622 0.007620635 0.003377784 87 8 0.000398593 -0.000869137 -0.000787200 88 8 -0.005776003 -0.005777467 -0.001452245 89 1 0.001436161 0.000464226 -0.002052007 ------------------------------------------------------------------- Cartesian Forces: Max 0.009758261 RMS 0.002949073 Leave Link 716 at Sat Mar 29 09:54:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021645775 RMS 0.003009439 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 = .30094D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.27D-03 DEPred=-1.80D-02 R= 4.04D-01 Trust test= 4.04D-01 RLast= 4.84D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00322 0.00323 0.00381 0.00438 Eigenvalues --- 0.00464 0.00509 0.00527 0.00610 0.00669 Eigenvalues --- 0.00967 0.00985 0.01024 0.01044 0.01069 Eigenvalues --- 0.01275 0.01293 0.01308 0.01313 0.01325 Eigenvalues --- 0.01354 0.01368 0.01406 0.01438 0.01455 Eigenvalues --- 0.01457 0.01458 0.01482 0.01505 0.01519 Eigenvalues --- 0.01521 0.01522 0.01534 0.01560 0.01571 Eigenvalues --- 0.01627 0.01708 0.01745 0.01913 0.02164 Eigenvalues --- 0.02204 0.02256 0.02282 0.02453 0.03021 Eigenvalues --- 0.03045 0.03120 0.03444 0.03574 0.03724 Eigenvalues --- 0.03965 0.04086 0.04331 0.04500 0.04501 Eigenvalues --- 0.04523 0.04687 0.04699 0.04719 0.04776 Eigenvalues --- 0.04826 0.04856 0.04933 0.04968 0.05083 Eigenvalues --- 0.05139 0.05172 0.05174 0.05203 0.05430 Eigenvalues --- 0.05525 0.05558 0.05902 0.05919 0.05966 Eigenvalues --- 0.06079 0.06290 0.06346 0.06481 0.06498 Eigenvalues --- 0.06627 0.06680 0.06724 0.06859 0.06981 Eigenvalues --- 0.06989 0.07108 0.07142 0.07235 0.07336 Eigenvalues --- 0.07555 0.08094 0.08275 0.08746 0.09216 Eigenvalues --- 0.09269 0.09686 0.09785 0.10041 0.10187 Eigenvalues --- 0.10227 0.10609 0.10649 0.10731 0.10792 Eigenvalues --- 0.10999 0.11198 0.12354 0.12491 0.12691 Eigenvalues --- 0.13162 0.14883 0.15346 0.15788 0.15903 Eigenvalues --- 0.15950 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16191 0.16501 Eigenvalues --- 0.16864 0.16878 0.16983 0.17492 0.17579 Eigenvalues --- 0.17906 0.18265 0.19136 0.19262 0.19578 Eigenvalues --- 0.19847 0.20051 0.20105 0.20187 0.20647 Eigenvalues --- 0.21021 0.21135 0.21280 0.21513 0.24158 Eigenvalues --- 0.24731 0.24968 0.24984 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26064 0.26117 0.26232 Eigenvalues --- 0.26409 0.26814 0.27003 0.27091 0.27534 Eigenvalues --- 0.27733 0.27776 0.27898 0.28090 0.28197 Eigenvalues --- 0.28271 0.28425 0.28478 0.30105 0.30295 Eigenvalues --- 0.30436 0.30499 0.30526 0.30584 0.30639 Eigenvalues --- 0.30708 0.30771 0.30807 0.30831 0.30884 Eigenvalues --- 0.30914 0.31038 0.31109 0.31134 0.31183 Eigenvalues --- 0.31228 0.31387 0.31528 0.31602 0.31709 Eigenvalues --- 0.31779 0.31854 0.31935 0.31940 0.31947 Eigenvalues --- 0.31955 0.32030 0.32695 0.33564 0.33692 Eigenvalues --- 0.38270 0.38287 0.38640 0.40727 0.40792 Eigenvalues --- 0.40954 0.41095 0.41116 0.41179 0.41251 Eigenvalues --- 0.41511 0.41545 0.41761 0.41794 0.42463 Eigenvalues --- 0.42754 0.42810 0.43325 0.43459 0.43537 Eigenvalues --- 0.43592 0.44104 0.44758 0.45324 0.46366 Eigenvalues --- 0.46964 0.51543 0.51986 0.52500 0.52786 Eigenvalues --- 0.53060 0.53154 0.53263 0.53360 0.53450 Eigenvalues --- 0.53731 0.53752 0.53941 0.54142 0.54436 Eigenvalues --- 0.54875 0.80273 0.87023 0.89855 0.90074 Eigenvalues --- 0.90391 RFO step: Lambda=-1.90221572D-02 EMin= 3.19319326D-03 Quartic linear search produced a step of -0.35541. Iteration 1 RMS(Cart)= 0.23193654 RMS(Int)= 0.01091382 Iteration 2 RMS(Cart)= 0.10576266 RMS(Int)= 0.00143036 Iteration 3 RMS(Cart)= 0.00364392 RMS(Int)= 0.00020851 Iteration 4 RMS(Cart)= 0.00000369 RMS(Int)= 0.00020850 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020850 ITry= 1 IFail=0 DXMaxC= 1.48D+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 2.52682 -0.00069 -0.00213 0.00647 0.00409 2.53091 R2 2.58522 -0.00075 -0.00013 0.00700 0.00682 2.59204 R3 2.86297 -0.00543 -0.01077 0.01663 0.00586 2.86883 R4 2.96457 0.00471 0.00092 -0.00403 -0.00287 2.96170 R5 2.04672 0.00661 -0.00288 0.04261 0.03973 2.08646 R6 2.69019 -0.00074 0.00040 0.00065 0.00121 2.69141 R7 2.66698 0.01356 0.00276 0.02446 0.02722 2.69420 R8 2.89747 0.00243 0.00250 -0.00037 0.00222 2.89970 R9 2.06329 0.00504 -0.00230 0.03133 0.02903 2.09233 R10 2.67014 -0.00543 0.00172 -0.01196 -0.01024 2.65991 R11 2.83896 -0.00162 0.00089 -0.01025 -0.00958 2.82938 R12 2.06113 0.00474 -0.00179 0.03032 0.02852 2.08966 R13 2.72150 -0.00236 0.00130 -0.01280 -0.01151 2.70999 R14 2.04260 0.00223 -0.00126 0.01503 0.01377 2.05636 R15 2.70137 0.00555 0.00112 0.00816 0.00928 2.71065 R16 1.84794 0.00004 0.00001 -0.00255 -0.00255 1.84540 R17 1.83488 -0.00077 0.00053 -0.00434 -0.00380 1.83108 R18 2.54272 -0.00405 -0.00100 0.01471 0.01371 2.55642 R19 2.28075 0.00807 0.00032 0.01640 0.01672 2.29747 R20 2.72594 -0.00297 0.00093 -0.00647 -0.00553 2.72041 R21 2.05215 0.00348 -0.00259 0.02713 0.02454 2.07669 R22 2.05707 0.00372 -0.00082 0.01844 0.01762 2.07469 R23 2.04776 0.00603 0.00030 0.02016 0.02046 2.06822 R24 2.95280 -0.00201 -0.00220 -0.00374 -0.00595 2.94685 R25 2.05810 0.00395 -0.00218 0.03065 0.02847 2.08657 R26 2.71028 -0.00069 0.00076 -0.00506 -0.00430 2.70598 R27 2.88879 -0.00155 -0.00256 -0.00479 -0.00735 2.88144 R28 2.94834 -0.00099 0.00150 -0.01074 -0.00924 2.93909 R29 2.04477 0.00685 -0.00408 0.04312 0.03904 2.08381 R30 2.69238 -0.00018 0.00189 -0.00721 -0.00537 2.68701 R31 2.66362 -0.00020 0.00447 -0.00634 -0.00186 2.66176 R32 2.91167 0.00014 0.00036 -0.00030 0.00012 2.91179 R33 2.05079 0.00537 -0.00257 0.03441 0.03185 2.08264 R34 2.68426 -0.00243 0.00158 -0.01152 -0.00994 2.67432 R35 2.92962 0.00207 0.00152 -0.00080 0.00072 2.93034 R36 2.04478 0.00508 -0.00374 0.03828 0.03455 2.07933 R37 2.70263 -0.00008 0.00061 -0.00811 -0.00749 2.69513 R38 2.05165 0.00215 -0.00249 0.02325 0.02076 2.07240 R39 2.69314 0.00089 0.00149 -0.00127 0.00022 2.69337 R40 1.83298 -0.00073 0.00019 -0.00245 -0.00227 1.83072 R41 1.83989 -0.00004 0.00029 -0.00273 -0.00243 1.83745 R42 2.52555 0.00247 0.00139 0.00893 0.01031 2.53586 R43 2.28228 0.00693 -0.00036 0.01623 0.01588 2.29816 R44 2.71880 -0.00029 -0.00133 -0.00028 -0.00162 2.71718 R45 2.05722 0.00308 -0.00189 0.02117 0.01928 2.07650 R46 2.04965 0.00374 -0.00222 0.02554 0.02332 2.07298 R47 2.05688 0.00315 -0.00194 0.02158 0.01964 2.07653 R48 2.90609 -0.00388 0.00259 -0.01813 -0.01557 2.89052 R49 2.06404 0.00397 -0.00161 0.02755 0.02594 2.08998 R50 2.70966 0.00151 -0.00145 0.00509 0.00362 2.71328 R51 2.88671 -0.00214 -0.00249 -0.00748 -0.00997 2.87673 R52 2.93338 0.00061 0.00285 -0.00556 -0.00268 2.93070 R53 2.05228 0.00493 -0.00275 0.03179 0.02904 2.08131 R54 2.68503 0.00181 0.00290 -0.00140 0.00149 2.68652 R55 2.66234 0.00031 0.00422 -0.00265 0.00157 2.66392 R56 2.90850 0.00048 -0.00050 0.00248 0.00201 2.91051 R57 2.06030 0.00447 -0.00193 0.02828 0.02635 2.08664 R58 2.67863 -0.00105 0.00004 -0.00355 -0.00350 2.67512 R59 2.98076 0.00102 0.00173 -0.00835 -0.00662 2.97414 R60 2.05016 0.00517 -0.00268 0.03400 0.03133 2.08148 R61 2.68970 -0.00245 0.00137 -0.01112 -0.00975 2.67994 R62 2.05273 0.00404 -0.00216 0.02780 0.02564 2.07837 R63 2.70333 0.00200 -0.00026 0.00653 0.00626 2.70959 R64 1.83807 -0.00008 0.00027 -0.00148 -0.00122 1.83686 R65 1.83681 -0.00058 0.00013 -0.00252 -0.00240 1.83441 R66 2.54156 0.00090 0.00130 0.00595 0.00725 2.54881 R67 2.27919 0.00740 -0.00068 0.01770 0.01702 2.29621 R68 2.72732 -0.00025 -0.00064 -0.00322 -0.00386 2.72346 R69 2.05675 0.00312 -0.00199 0.02160 0.01961 2.07636 R70 2.05511 0.00317 -0.00207 0.02220 0.02013 2.07524 R71 2.04838 0.00395 -0.00232 0.02676 0.02443 2.07281 R72 2.90951 -0.00047 0.00224 -0.00625 -0.00400 2.90551 R73 2.05768 0.00460 -0.00169 0.02986 0.02817 2.08585 R74 2.71267 -0.00248 -0.00026 -0.00971 -0.00994 2.70273 R75 2.92339 -0.00066 -0.00745 0.00433 -0.00312 2.92027 R76 2.94130 -0.00153 0.00184 -0.01280 -0.01096 2.93034 R77 2.05773 0.00402 -0.00186 0.02675 0.02489 2.08263 R78 2.73165 0.00007 0.00086 -0.00578 -0.00491 2.72674 R79 2.61809 -0.00030 0.00193 0.00025 0.00218 2.62027 R80 2.90883 0.00108 0.00100 0.00067 0.00166 2.91049 R81 2.06265 0.00345 -0.00209 0.02503 0.02294 2.08560 R82 2.69458 -0.00045 0.00017 -0.00393 -0.00376 2.69082 R83 2.90126 0.00136 -0.00114 0.01088 0.00971 2.91097 R84 2.05754 0.00490 -0.00244 0.03197 0.02953 2.08708 R85 2.67035 -0.00296 0.00106 -0.01070 -0.00964 2.66070 R86 2.05688 0.00441 -0.00239 0.02877 0.02638 2.08327 R87 1.84519 -0.00070 -0.00104 -0.00091 -0.00194 1.84325 R88 1.83505 -0.00070 0.00014 -0.00299 -0.00285 1.83220 R89 1.84673 -0.00047 -0.00004 -0.00296 -0.00299 1.84374 R90 2.52564 0.00335 0.00101 0.01156 0.01256 2.53820 R91 2.27690 0.00798 0.00044 0.01686 0.01730 2.29420 R92 1.85865 0.00086 -0.00124 0.00078 -0.00046 1.85819 A1 2.16001 0.00308 0.00385 -0.00777 -0.00395 2.15606 A2 2.09618 0.00760 0.01042 -0.01945 -0.00913 2.08705 A3 2.02693 -0.01065 -0.01439 0.02743 0.01292 2.03985 A4 1.90619 -0.00226 0.00024 -0.02337 -0.02306 1.88313 A5 2.03702 -0.00350 0.00003 0.00666 0.00584 2.04286 A6 1.92273 0.01733 0.00729 0.04993 0.05640 1.97914 A7 1.85266 0.00031 -0.00253 -0.02795 -0.03075 1.82190 A8 1.81630 -0.00670 -0.00648 -0.02459 -0.03037 1.78593 A9 1.91478 -0.00637 0.00012 0.01162 0.00983 1.92461 A10 2.00130 0.00018 0.00229 -0.00673 -0.00393 1.99737 A11 1.84325 -0.00176 -0.00009 -0.00279 -0.00306 1.84018 A12 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2.98971 D157 -1.19816 0.00070 -0.00561 0.00099 -0.00456 -1.20272 D158 0.80815 0.00020 -0.01081 0.00206 -0.00877 0.79938 D159 -1.19231 0.00044 -0.01069 -0.00402 -0.01469 -1.20700 D160 0.89269 0.00038 -0.00879 -0.00016 -0.00893 0.88376 D161 2.89900 -0.00013 -0.01400 0.00090 -0.01315 2.88585 D162 1.18538 -0.00023 0.00331 -0.00583 -0.00252 1.18286 D163 -2.96734 -0.00043 0.00609 -0.00634 -0.00024 -2.96758 D164 -0.92066 -0.00013 0.00283 0.00175 0.00457 -0.91608 D165 -2.42095 0.00173 0.00583 0.01447 0.02027 -2.40068 D166 -0.34479 -0.00043 0.00747 0.00380 0.01131 -0.33349 D167 1.76788 -0.00032 0.00739 -0.00252 0.00485 1.77273 D168 1.80739 0.00066 0.00485 0.00055 0.00539 1.81278 D169 -2.39963 -0.00150 0.00649 -0.01012 -0.00357 -2.40321 D170 -0.28696 -0.00139 0.00642 -0.01644 -0.01003 -0.29699 D171 -0.24020 -0.00031 0.00680 -0.00252 0.00423 -0.23597 D172 1.83596 -0.00247 0.00845 -0.01319 -0.00473 1.83123 D173 -2.33455 -0.00236 0.00837 -0.01951 -0.01119 -2.34574 D174 1.42689 0.00028 -0.00984 -0.00290 -0.01278 1.41410 D175 -0.77135 0.00121 -0.01388 0.00910 -0.00476 -0.77610 D176 -2.84978 0.00065 -0.01396 0.00760 -0.00634 -2.85612 D177 2.61508 -0.00026 -0.00695 -0.03478 -0.04161 2.57347 D178 -1.56168 -0.00141 -0.00828 -0.03615 -0.04449 -1.60617 D179 0.53549 0.00032 -0.01115 -0.01263 -0.02383 0.51166 D180 3.13314 0.00037 0.00376 0.01440 0.01803 -3.13201 D181 0.06742 -0.00047 0.00550 -0.01012 -0.00448 0.06293 D182 -1.10431 -0.00012 -0.00043 -0.00148 -0.00187 -1.10619 D183 1.00059 0.00016 -0.00025 0.00227 0.00201 1.00260 D184 3.08549 0.00009 -0.00037 0.00125 0.00086 3.08635 D185 -2.68445 0.00144 -0.00406 0.02510 0.02106 -2.66340 D186 1.49829 -0.00016 -0.00022 -0.00111 -0.00134 1.49696 D187 -0.60207 -0.00011 0.00007 0.00239 0.00249 -0.59958 D188 1.56815 0.00104 -0.00619 0.02805 0.02184 1.58999 D189 -0.53229 -0.00055 -0.00236 0.00184 -0.00055 -0.53284 D190 -2.63265 -0.00051 -0.00206 0.00534 0.00327 -2.62938 D191 -0.61838 0.00210 -0.00313 0.03162 0.02849 -0.58990 D192 -2.71882 0.00051 0.00071 0.00541 0.00609 -2.71273 D193 1.46400 0.00055 0.00100 0.00891 0.00991 1.47392 D194 -0.55588 0.00070 0.00365 0.00396 0.00757 -0.54832 D195 -2.61090 -0.00022 0.00064 -0.00157 -0.00089 -2.61179 D196 1.64715 0.00071 0.00264 0.00091 0.00348 1.65062 D197 2.40809 0.00005 -0.00603 -0.00874 -0.01480 2.39329 D198 -0.74239 0.00016 -0.00172 -0.00052 -0.00217 -0.74456 D199 -1.80620 0.00066 -0.00324 -0.00250 -0.00577 -1.81197 D200 1.32651 0.00078 0.00107 0.00573 0.00686 1.33337 D201 0.19587 -0.00099 -0.00429 -0.01489 -0.01925 0.17662 D202 -2.95461 -0.00087 0.00002 -0.00666 -0.00661 -2.96122 D203 1.60985 -0.00013 0.00742 0.00483 0.01226 1.62210 D204 -0.47291 -0.00060 0.00752 -0.00417 0.00335 -0.46956 D205 -2.58620 -0.00009 0.00703 0.00210 0.00916 -2.57704 D206 -0.50937 -0.00078 0.00547 -0.00658 -0.00110 -0.51048 D207 -2.59214 -0.00125 0.00557 -0.01559 -0.01001 -2.60214 D208 1.57777 -0.00073 0.00509 -0.00931 -0.00420 1.57356 D209 -2.59704 0.00101 0.00207 0.02521 0.02729 -2.56975 D210 1.60339 0.00054 0.00217 0.01620 0.01838 1.62177 D211 -0.50990 0.00106 0.00169 0.02248 0.02419 -0.48571 D212 1.11424 0.00052 -0.00644 0.00453 -0.00188 1.11236 D213 -1.02578 0.00055 -0.00842 -0.00144 -0.00989 -1.03567 D214 -3.03839 0.00036 -0.00570 -0.00455 -0.01022 -3.04861 D215 1.02815 -0.00118 0.01532 -0.01390 0.00147 1.02962 D216 -3.13085 -0.00090 0.01387 -0.00544 0.00847 -3.12237 D217 -1.08769 -0.00081 0.01516 -0.00824 0.00684 -1.08085 D218 -0.51472 -0.00020 -0.00214 -0.00113 -0.00323 -0.51795 D219 1.53535 -0.00030 0.00104 0.00035 0.00144 1.53680 D220 -2.71188 -0.00077 0.00230 -0.00909 -0.00679 -2.71867 D221 1.56173 0.00020 -0.00077 0.00375 0.00300 1.56473 D222 -2.67138 0.00010 0.00241 0.00523 0.00767 -2.66371 D223 -0.63543 -0.00036 0.00367 -0.00421 -0.00057 -0.63600 D224 -2.63472 0.00040 -0.00179 0.00660 0.00484 -2.62989 D225 -0.58465 0.00030 0.00139 0.00808 0.00951 -0.57514 D226 1.45130 -0.00016 0.00264 -0.00136 0.00127 1.45257 D227 1.29083 0.00084 -0.00214 0.01542 0.01329 1.30411 D228 -2.85181 0.00026 -0.00084 0.00669 0.00586 -2.84595 D229 -0.79147 0.00099 -0.00306 0.01827 0.01520 -0.77627 D230 -1.02580 0.00056 -0.00190 0.00770 0.00588 -1.01993 D231 1.05934 0.00020 0.00042 -0.00090 -0.00048 1.05886 D232 -3.12456 -0.00003 0.00056 -0.00972 -0.00923 -3.13380 D233 -3.05173 -0.00017 -0.00557 -0.00415 -0.00962 -3.06135 D234 -0.96658 -0.00052 -0.00325 -0.01275 -0.01598 -0.98256 D235 1.13269 -0.00076 -0.00310 -0.02157 -0.02473 1.10796 D236 1.19224 -0.00015 -0.00364 0.00276 -0.00080 1.19144 D237 -3.00580 -0.00051 -0.00131 -0.00584 -0.00715 -3.01295 D238 -0.90652 -0.00074 -0.00117 -0.01467 -0.01591 -0.92243 D239 0.98490 0.00008 -0.01206 -0.00589 -0.01800 0.96690 D240 -1.19815 0.00023 -0.01038 -0.00711 -0.01750 -1.21565 D241 3.02166 0.00033 -0.00952 -0.00288 -0.01234 3.00932 D242 0.00533 -0.00037 0.00324 -0.00392 -0.00085 0.00448 D243 -3.12728 -0.00052 -0.00112 -0.01254 -0.01351 -3.14078 Item Value Threshold Converged? Maximum Force 0.021646 0.000450 NO RMS Force 0.003009 0.000300 NO Maximum Displacement 1.479194 0.001800 NO RMS Displacement 0.330055 0.001200 NO Predicted change in Energy=-1.147546D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:54:08 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.495577 -0.450540 1.383772 2 6 0 -6.041510 0.077065 -0.951568 3 6 0 -7.065113 1.258384 -0.837380 4 6 0 -8.093688 1.100435 0.290285 5 6 0 -7.536369 0.386550 1.482553 6 1 0 -7.635719 1.246613 -1.786162 7 1 0 -8.378194 2.127890 0.583855 8 1 0 -7.977386 0.548333 2.464117 9 1 0 -6.407879 -0.615296 -1.729679 10 8 0 -5.868688 -0.743673 0.199500 11 8 0 -4.774122 0.474252 -1.469852 12 8 0 -6.457458 2.508819 -0.617386 13 1 0 -5.756665 2.659179 -1.280646 14 8 0 -9.215366 0.409778 -0.276618 15 1 0 -9.842193 0.239316 0.442357 16 6 0 -5.976563 -1.150867 2.626693 17 8 0 -5.388952 -2.369161 2.649960 18 8 0 -6.055646 -0.579468 3.696899 19 6 0 -5.201412 -3.300849 1.568680 20 1 0 -4.902147 -4.228906 2.075451 21 1 0 -6.135918 -3.467095 1.016959 22 1 0 -4.410367 -2.969469 0.888779 23 6 0 -2.472934 -0.146008 -1.053713 24 6 0 -0.806240 1.545432 -1.196384 25 6 0 -1.744476 2.497424 -0.401155 26 6 0 -3.206052 2.267065 -0.831213 27 6 0 -3.647643 0.792829 -0.640938 28 1 0 -1.950061 -0.519060 -0.155593 29 1 0 -1.491035 3.535203 -0.672031 30 1 0 -3.848373 2.915541 -0.216691 31 1 0 -3.894593 0.604473 0.410832 32 1 0 -0.264371 2.081766 -1.993054 33 8 0 -1.539038 0.544469 -1.891291 34 8 0 0.106906 0.973887 -0.288919 35 8 0 -1.599124 2.427139 1.004794 36 1 0 -1.533054 1.495024 1.260365 37 8 0 -3.381316 2.690771 -2.181698 38 1 0 -2.995949 1.998435 -2.745261 39 6 0 -2.996606 -1.380748 -1.779099 40 8 0 -2.832549 -1.326953 -3.109866 41 8 0 -3.522769 -2.312611 -1.201378 42 6 0 -3.340335 -2.454957 -3.842826 43 1 0 -4.424480 -2.549651 -3.690840 44 1 0 -3.110329 -2.241552 -4.893970 45 1 0 -2.845916 -3.379629 -3.514187 46 6 0 2.485506 0.808281 -0.545107 47 6 0 3.269600 -0.845816 0.953474 48 6 0 2.482497 -1.824906 0.044068 49 6 0 1.079639 -1.273814 -0.272822 50 6 0 1.132110 0.178075 -0.878012 51 1 0 3.250775 0.369869 -1.212434 52 1 0 2.356199 -2.768032 0.604273 53 1 0 0.622351 -1.955278 -1.007491 54 1 0 0.994749 0.133926 -1.968331 55 1 0 3.114367 -1.087493 2.016743 56 8 0 2.815054 0.494234 0.816625 57 8 0 4.635737 -0.935446 0.617551 58 8 0 3.134963 -2.054424 -1.191074 59 1 0 3.947832 -2.547192 -0.987965 60 8 0 0.267528 -1.343420 0.887704 61 1 0 0.490353 -0.574824 1.437179 62 6 0 2.503976 2.314579 -0.764488 63 8 0 3.414975 2.934476 0.013322 64 8 0 1.821490 2.892899 -1.586822 65 6 0 3.485237 4.367068 -0.127317 66 1 0 3.800589 4.632838 -1.145748 67 1 0 2.504246 4.814638 0.080800 68 1 0 4.227254 4.687585 0.614192 69 6 0 6.765848 -1.851514 1.222823 70 6 0 7.368520 0.061665 -0.130315 71 6 0 6.736943 1.097695 0.835259 72 6 0 6.090971 0.426130 2.061565 73 6 0 5.587281 -0.981181 1.689191 74 1 0 7.236282 -2.304949 2.112442 75 1 0 5.959178 1.650207 0.280410 76 1 0 6.877710 0.323375 2.829845 77 1 0 5.119498 -1.451462 2.569724 78 1 0 6.655733 -0.234769 -0.916852 79 8 0 7.810639 -1.108554 0.588821 80 8 0 8.493861 0.564798 -0.765214 81 1 0 9.120718 0.805556 -0.057753 82 8 0 7.736171 1.990500 1.316919 83 1 0 7.948207 2.598559 0.592107 84 8 0 5.080210 1.209149 2.651190 85 1 0 4.420410 1.425735 1.965863 86 6 0 6.301798 -2.996606 0.294655 87 8 0 7.077487 -3.205113 -0.781872 88 8 0 5.311095 -3.666675 0.503000 89 1 0 7.813386 -2.554016 -0.744105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1177358 0.0242067 0.0230327 Leave Link 202 at Sat Mar 29 09:54:08 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7793.0581034700 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 09:54:08 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 9.94D-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= 725 726 726 727 727 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:54:11 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:54:11 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.032707 -0.018155 0.023619 Rot= 0.999997 -0.002165 0.000944 0.000918 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= -2856.84079045342 Leave Link 401 at Sat Mar 29 09:54:16 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= -2856.49153992047 DIIS: error= 1.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.49153992047 IErMin= 1 ErrMin= 1.06D-02 ErrMax= 1.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-01 BMatP= 2.42D-01 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.59D-03 MaxDP=8.76D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.58D-03 CP: 9.94D-01 E= -2855.90295283322 Delta-E= 0.588587087255 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.63D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.49153992047 IErMin= 1 ErrMin= 1.06D-02 ErrMax= 1.63D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D+00 BMatP= 2.42D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.865D+00 0.135D+00 Coeff: 0.865D+00 0.135D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.74D-04 MaxDP=5.96D-02 DE= 5.89D-01 OVMax= 9.72D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.76D-04 CP: 9.96D-01 2.67D-01 E= -2856.87548061485 Delta-E= -0.972527781632 Rises=F Damp=F DIIS: error= 5.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.87548061485 IErMin= 3 ErrMin= 5.00D-03 ErrMax= 5.00D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.39D-02 BMatP= 2.42D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02 0.177D+00 0.821D+00 Coeff: 0.208D-02 0.177D+00 0.821D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=4.61D-02 DE=-9.73D-01 OVMax= 3.85D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.35D-04 CP: 9.94D-01 4.03D-01 8.47D-01 E= -2856.91884454031 Delta-E= -0.043363925459 Rises=F Damp=F DIIS: error= 3.91D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.91884454031 IErMin= 4 ErrMin= 3.91D-03 ErrMax= 3.91D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-02 BMatP= 7.39D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-01 0.759D-01 0.452D+00 0.499D+00 Coeff: -0.272D-01 0.759D-01 0.452D+00 0.499D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=2.60D-02 DE=-4.34D-02 OVMax= 2.23D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 8.05D-05 CP: 9.95D-01 4.02D-01 8.84D-01 4.57D-01 E= -2856.92943236953 Delta-E= -0.010587829218 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.92943236953 IErMin= 5 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-03 BMatP= 1.49D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.181D-01 0.150D+00 0.292D+00 0.552D+00 Coeff: -0.114D-01 0.181D-01 0.150D+00 0.292D+00 0.552D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.41D-05 MaxDP=1.07D-02 DE=-1.06D-02 OVMax= 1.20D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.26D-05 CP: 9.95D-01 4.01D-01 8.85D-01 5.39D-01 5.19D-01 E= -2856.93050209436 Delta-E= -0.001069724831 Rises=F Damp=F DIIS: error= 5.46D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93050209436 IErMin= 6 ErrMin= 5.46D-04 ErrMax= 5.46D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-04 BMatP= 1.69D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.381D-02 0.474D-01 0.135D+00 0.360D+00 0.458D+00 Coeff: -0.398D-02 0.381D-02 0.474D-01 0.135D+00 0.360D+00 0.458D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=3.39D-03 DE=-1.07D-03 OVMax= 5.20D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 9.95D-01 4.00D-01 8.87D-01 5.51D-01 6.05D-01 CP: 4.67D-01 E= -2856.93073845529 Delta-E= -0.000236360931 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93073845529 IErMin= 7 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-05 BMatP= 3.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.397D-03 0.105D-01 0.460D-01 0.147D+00 0.261D+00 Coeff-Com: 0.536D+00 Coeff: -0.118D-02 0.397D-03 0.105D-01 0.460D-01 0.147D+00 0.261D+00 Coeff: 0.536D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=8.37D-04 DE=-2.36D-04 OVMax= 1.11D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2856.93084293619 Delta-E= -0.000104480905 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93084293619 IErMin= 1 ErrMin= 6.13D-05 ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.04D-06 BMatP= 9.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=8.37D-04 DE=-1.04D-04 OVMax= 7.18D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.93084537348 Delta-E= -0.000002437282 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93084537348 IErMin= 1 ErrMin= 6.13D-05 ErrMax= 6.26D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.26D-06 BMatP= 9.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D+00 0.538D+00 Coeff: 0.462D+00 0.538D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=4.47D-04 DE=-2.44D-06 OVMax= 8.45D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.44D-06 CP: 1.00D+00 9.74D-01 E= -2856.93084846066 Delta-E= -0.000003087180 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93084846066 IErMin= 3 ErrMin= 4.09D-05 ErrMax= 4.09D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.32D-06 BMatP= 7.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-01 0.398D+00 0.570D+00 Coeff: 0.321D-01 0.398D+00 0.570D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=2.14D-04 DE=-3.09D-06 OVMax= 3.91D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 9.88D-07 CP: 1.00D+00 9.92D-01 6.04D-01 E= -2856.93085082513 Delta-E= -0.000002364472 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93085082513 IErMin= 4 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.02D-07 BMatP= 3.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.233D+00 0.375D+00 0.396D+00 Coeff: -0.332D-02 0.233D+00 0.375D+00 0.396D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=8.17D-05 DE=-2.36D-06 OVMax= 6.91D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 9.93D-01 6.22D-01 4.41D-01 E= -2856.93085105879 Delta-E= -0.000000233662 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93085105879 IErMin= 5 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.37D-09 BMatP= 3.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.115D+00 0.187D+00 0.222D+00 0.479D+00 Coeff: -0.308D-02 0.115D+00 0.187D+00 0.222D+00 0.479D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.45D-08 MaxDP=1.01D-05 DE=-2.34D-07 OVMax= 1.26D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.42D-08 CP: 1.00D+00 9.93D-01 6.20D-01 4.42D-01 6.40D-01 E= -2856.93085106359 Delta-E= -0.000000004802 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93085106359 IErMin= 6 ErrMin= 4.00D-07 ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-10 BMatP= 6.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.470D-01 0.770D-01 0.943D-01 0.251D+00 0.532D+00 Coeff: -0.142D-02 0.470D-01 0.770D-01 0.943D-01 0.251D+00 0.532D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=4.23D-06 DE=-4.80D-09 OVMax= 5.25D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 9.93D-01 6.20D-01 4.43D-01 6.72D-01 CP: 8.36D-01 E= -2856.93085106403 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93085106403 IErMin= 7 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.04D-11 BMatP= 3.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.342D-02 0.577D-02 0.923D-02 0.540D-01 0.361D+00 Coeff-Com: 0.567D+00 Coeff: -0.192D-03 0.342D-02 0.577D-02 0.923D-02 0.540D-01 0.361D+00 Coeff: 0.567D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.46D-06 DE=-4.37D-10 OVMax= 2.59D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.10D-09 CP: 1.00D+00 9.93D-01 6.20D-01 4.45D-01 6.80D-01 CP: 8.91D-01 6.72D-01 E= -2856.93085106414 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 6.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.93085106414 IErMin= 8 ErrMin= 6.18D-08 ErrMax= 6.18D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.61D-12 BMatP= 9.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-04-0.222D-02-0.355D-02-0.316D-02 0.827D-02 0.155D+00 Coeff-Com: 0.323D+00 0.523D+00 Coeff: 0.133D-04-0.222D-02-0.355D-02-0.316D-02 0.827D-02 0.155D+00 Coeff: 0.323D+00 0.523D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=3.55D-07 DE=-1.09D-10 OVMax= 5.10D-07 SCF Done: E(RB3LYP) = -2856.93085106 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0088 KE= 2.832106118225D+03 PE=-2.227905976761D+04 EE= 8.796964694856D+03 Leave Link 502 at Sat Mar 29 09:57:56 2014, MaxMem= 1048576000 cpu: 1748.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 09:57:56 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 09:57:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 09:58:51 2014, MaxMem= 1048576000 cpu: 436.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.24371128D+00 2.33802648D-01-1.32921059D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003026233 -0.006668576 -0.001840530 2 6 -0.002094118 -0.010326989 -0.009195302 3 6 0.001169500 0.000078213 -0.004369759 4 6 -0.001535650 0.002040171 0.000184170 5 6 0.000503876 0.001019436 0.004962172 6 1 0.003619900 0.002131045 0.003480714 7 1 0.000410148 -0.004132425 -0.002271399 8 1 0.002175611 -0.000115747 -0.002212671 9 1 0.000457809 0.004687077 0.005204635 10 8 0.007228347 0.000493897 0.008809742 11 8 -0.005605665 0.006078619 -0.000199764 12 8 0.010153753 0.004646399 0.000315474 13 1 -0.003781795 -0.004364291 -0.000909012 14 8 -0.000111784 -0.000857188 -0.000764119 15 1 -0.000955797 -0.001117550 0.000598670 16 6 0.010192493 0.000921826 0.009185877 17 8 -0.001762992 0.004106933 -0.004546986 18 8 -0.006299960 0.001612252 -0.004755368 19 6 -0.002057737 0.000890372 -0.001753121 20 1 -0.001707908 0.003287331 -0.003507558 21 1 0.002421563 0.000862474 0.000209520 22 1 -0.003001320 0.000211850 0.000309506 23 6 0.003367184 -0.003884026 0.003203607 24 6 0.003679072 0.003010691 -0.006410528 25 6 0.000056047 0.006220431 0.001225147 26 6 -0.005076702 0.002874448 -0.002563697 27 6 -0.004188266 -0.004805345 0.005963902 28 1 -0.002044019 0.001310124 -0.003991582 29 1 -0.001428578 -0.005395275 0.001422877 30 1 0.003120336 -0.002705458 -0.002715827 31 1 0.000525489 0.001152269 -0.002616026 32 1 -0.004393961 -0.003908506 0.006006909 33 8 -0.002236479 -0.001113421 -0.000482425 34 8 -0.002359348 0.000562720 0.000224285 35 8 -0.001635738 -0.001026440 0.002075261 36 1 0.002621967 -0.000384222 0.000665325 37 8 -0.003290845 0.000918092 0.001797960 38 1 -0.000238907 -0.000267223 -0.000387900 39 6 -0.003603099 -0.006688452 -0.002163850 40 8 0.001127908 0.002557791 0.002973890 41 8 0.003822088 0.004612562 -0.001237394 42 6 -0.000690904 -0.001608395 -0.001521962 43 1 0.003772777 -0.000157859 -0.000880156 44 1 -0.001217504 -0.001380397 0.004350238 45 1 -0.002073369 0.003021790 -0.001430204 46 6 0.006071736 -0.001989893 -0.001876625 47 6 0.000291882 0.000259390 0.003714931 48 6 -0.001550058 -0.005056346 -0.000451599 49 6 -0.002230406 -0.004179039 -0.004090046 50 6 -0.000189824 -0.001611299 -0.005552474 51 1 -0.002998206 0.002484491 0.002221362 52 1 0.000188455 0.003496698 -0.003005763 53 1 0.001649298 0.003598258 0.004131059 54 1 0.001312131 -0.000449620 0.004713977 55 1 0.001527458 0.001478590 -0.004692402 56 8 0.000499368 0.002127303 0.000252190 57 8 0.000463608 0.002641658 0.003713309 58 8 -0.000872583 0.000602588 -0.000736134 59 1 0.000264511 -0.000665285 0.000287085 60 8 0.000343230 0.000960347 0.001797555 61 1 -0.001357829 0.001259641 0.000215287 62 6 0.000240921 0.007078830 -0.000017456 63 8 -0.002202505 -0.004419010 -0.000224969 64 8 0.005676941 -0.003438132 0.002404154 65 6 0.000831161 0.002798662 0.000230460 66 1 -0.001146949 -0.000273375 0.003793895 67 1 0.003749254 -0.001204313 -0.000851527 68 1 -0.003328471 -0.000530890 -0.003619555 69 6 0.004958893 -0.004656818 0.002409743 70 6 0.002687427 -0.000779293 -0.004876738 71 6 -0.001079032 0.001475276 -0.000018802 72 6 0.000938535 -0.001052287 0.001201974 73 6 -0.002194436 -0.002591485 0.003092857 74 1 -0.002614020 0.000643954 -0.004106967 75 1 0.002167641 -0.001877643 0.001654549 76 1 -0.003325887 -0.000557783 -0.004235134 77 1 0.002093762 0.002301856 -0.003473061 78 1 0.002643090 0.001393912 0.002964387 79 8 -0.002279103 -0.000678437 0.001568321 80 8 -0.000663843 -0.000112516 -0.003427094 81 1 -0.002246230 0.000915886 0.000702552 82 8 0.000209637 -0.000600596 0.000679136 83 1 -0.000081766 0.001093450 -0.000114454 84 8 -0.001010676 0.001436129 -0.000435676 85 1 -0.001649171 -0.001302183 0.000359392 86 6 -0.004567052 -0.005479285 -0.001988045 87 8 0.001530679 0.003852143 0.003298510 88 8 0.004413230 0.003578304 0.000731377 89 1 -0.001171990 -0.000372865 0.001213715 ------------------------------------------------------------------- Cartesian Forces: Max 0.010326989 RMS 0.003142181 Leave Link 716 at Sat Mar 29 09:58:51 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 0.028906968 RMS 0.003452825 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 = .34528D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 6.11D-03 DEPred=-1.15D-02 R=-5.32D-01 Trust test=-5.32D-01 RLast= 6.12D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66758. Iteration 1 RMS(Cart)= 0.19887596 RMS(Int)= 0.00606489 Iteration 2 RMS(Cart)= 0.02701557 RMS(Int)= 0.00010639 Iteration 3 RMS(Cart)= 0.00027929 RMS(Int)= 0.00004888 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004888 ITry= 1 IFail=0 DXMaxC= 1.00D+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 2.53091 -0.00224 -0.00273 0.00000 -0.00268 2.52823 R2 2.59204 -0.00315 -0.00455 0.00000 -0.00455 2.58749 R3 2.86883 -0.01023 -0.00391 0.00000 -0.00391 2.86492 R4 2.96170 -0.00618 0.00192 0.00000 0.00187 2.96357 R5 2.08646 -0.00676 -0.02652 0.00000 -0.02652 2.05993 R6 2.69141 -0.00038 -0.00081 0.00000 -0.00085 2.69056 R7 2.69420 -0.01155 -0.01817 0.00000 -0.01817 2.67603 R8 2.89970 0.00163 -0.00148 0.00000 -0.00149 2.89820 R9 2.09233 -0.00487 -0.01938 0.00000 -0.01938 2.07294 R10 2.65991 0.00291 0.00684 0.00000 0.00684 2.66674 R11 2.82938 0.00122 0.00639 0.00000 0.00644 2.83582 R12 2.08966 -0.00455 -0.01904 0.00000 -0.01904 2.07061 R13 2.70999 0.00185 0.00768 0.00000 0.00768 2.71767 R14 2.05636 -0.00290 -0.00919 0.00000 -0.00919 2.04717 R15 2.71065 -0.00445 -0.00620 0.00000 -0.00620 2.70445 R16 1.84540 -0.00277 0.00170 0.00000 0.00170 1.84710 R17 1.83108 0.00126 0.00254 0.00000 0.00254 1.83362 R18 2.55642 -0.01124 -0.00915 0.00000 -0.00915 2.54727 R19 2.29747 -0.00302 -0.01116 0.00000 -0.01116 2.28630 R20 2.72041 -0.00040 0.00369 0.00000 0.00369 2.72410 R21 2.07669 -0.00486 -0.01638 0.00000 -0.01638 2.06031 R22 2.07469 -0.00230 -0.01176 0.00000 -0.01176 2.06293 R23 2.06822 -0.00230 -0.01366 0.00000 -0.01366 2.05456 R24 2.94685 0.00274 0.00398 0.00000 0.00398 2.95083 R25 2.08657 -0.00466 -0.01901 0.00000 -0.01901 2.06757 R26 2.70598 0.00062 0.00287 0.00000 0.00287 2.70885 R27 2.88144 -0.00072 0.00491 0.00000 0.00491 2.88635 R28 2.93909 0.00143 0.00617 0.00000 0.00617 2.94526 R29 2.08381 -0.00840 -0.02606 0.00000 -0.02606 2.05775 R30 2.68701 0.00273 0.00359 0.00000 0.00360 2.69061 R31 2.66176 0.00136 0.00124 0.00000 0.00124 2.66300 R32 2.91179 0.00143 -0.00008 0.00000 -0.00009 2.91169 R33 2.08264 -0.00576 -0.02126 0.00000 -0.02126 2.06138 R34 2.67432 0.00289 0.00663 0.00000 0.00663 2.68095 R35 2.93034 -0.00220 -0.00048 0.00000 -0.00048 2.92986 R36 2.07933 -0.00493 -0.02306 0.00000 -0.02306 2.05627 R37 2.69513 -0.00071 0.00500 0.00000 0.00500 2.70014 R38 2.07240 -0.00283 -0.01386 0.00000 -0.01386 2.05855 R39 2.69337 0.00359 -0.00015 0.00000 -0.00015 2.69322 R40 1.83072 0.00072 0.00151 0.00000 0.00151 1.83223 R41 1.83745 0.00032 0.00163 0.00000 0.00163 1.83908 R42 2.53586 -0.00325 -0.00688 0.00000 -0.00688 2.52898 R43 2.29816 -0.00578 -0.01060 0.00000 -0.01060 2.28756 R44 2.71718 -0.00009 0.00108 0.00000 0.00108 2.71826 R45 2.07650 -0.00383 -0.01287 0.00000 -0.01287 2.06362 R46 2.07298 -0.00469 -0.01557 0.00000 -0.01557 2.05741 R47 2.07653 -0.00390 -0.01311 0.00000 -0.01311 2.06341 R48 2.89052 0.00768 0.01039 0.00000 0.01040 2.90092 R49 2.08998 -0.00440 -0.01731 0.00000 -0.01731 2.07266 R50 2.71328 -0.00150 -0.00242 0.00000 -0.00241 2.71087 R51 2.87673 -0.00019 0.00666 0.00000 0.00666 2.88339 R52 2.93070 0.00192 0.00179 0.00000 0.00178 2.93249 R53 2.08131 -0.00507 -0.01938 0.00000 -0.01938 2.06193 R54 2.68652 -0.00045 -0.00100 0.00000 -0.00100 2.68552 R55 2.66392 -0.00093 -0.00105 0.00000 -0.00105 2.66286 R56 2.91051 -0.00081 -0.00134 0.00000 -0.00135 2.90916 R57 2.08664 -0.00453 -0.01759 0.00000 -0.01759 2.06905 R58 2.67512 0.00012 0.00234 0.00000 0.00234 2.67746 R59 2.97414 -0.00086 0.00442 0.00000 0.00442 2.97856 R60 2.08148 -0.00567 -0.02091 0.00000 -0.02091 2.06057 R61 2.67994 0.00212 0.00651 0.00000 0.00651 2.68645 R62 2.07837 -0.00482 -0.01712 0.00000 -0.01712 2.06125 R63 2.70959 -0.00279 -0.00418 0.00000 -0.00418 2.70541 R64 1.83686 0.00062 0.00081 0.00000 0.00081 1.83767 R65 1.83441 0.00081 0.00160 0.00000 0.00160 1.83601 R66 2.54881 -0.00347 -0.00484 0.00000 -0.00484 2.54397 R67 2.29621 -0.00645 -0.01136 0.00000 -0.01136 2.28485 R68 2.72346 0.00083 0.00258 0.00000 0.00258 2.72604 R69 2.07636 -0.00391 -0.01309 0.00000 -0.01309 2.06327 R70 2.07524 -0.00400 -0.01344 0.00000 -0.01344 2.06180 R71 2.07281 -0.00485 -0.01631 0.00000 -0.01631 2.05650 R72 2.90551 0.00214 0.00267 0.00000 0.00267 2.90818 R73 2.08585 -0.00469 -0.01881 0.00000 -0.01881 2.06704 R74 2.70273 0.00119 0.00664 0.00000 0.00663 2.70936 R75 2.92027 -0.00319 0.00208 0.00000 0.00208 2.92235 R76 2.93034 0.00171 0.00732 0.00000 0.00731 2.93766 R77 2.08263 -0.00420 -0.01662 0.00000 -0.01662 2.06601 R78 2.72674 0.00277 0.00328 0.00000 0.00328 2.73001 R79 2.62027 -0.00082 -0.00146 0.00000 -0.00146 2.61882 R80 2.91049 -0.00011 -0.00111 0.00000 -0.00110 2.90938 R81 2.08560 -0.00330 -0.01532 0.00000 -0.01532 2.07028 R82 2.69082 0.00059 0.00251 0.00000 0.00251 2.69333 R83 2.91097 -0.00366 -0.00648 0.00000 -0.00648 2.90449 R84 2.08708 -0.00526 -0.01972 0.00000 -0.01972 2.06736 R85 2.66070 0.00195 0.00644 0.00000 0.00644 2.66714 R86 2.08327 -0.00464 -0.01761 0.00000 -0.01761 2.06565 R87 1.84325 -0.00071 0.00130 0.00000 0.00130 1.84455 R88 1.83220 0.00075 0.00190 0.00000 0.00190 1.83410 R89 1.84374 0.00057 0.00200 0.00000 0.00200 1.84573 R90 2.53820 -0.00395 -0.00839 0.00000 -0.00839 2.52982 R91 2.29420 -0.00545 -0.01155 0.00000 -0.01155 2.28265 R92 1.85819 -0.00108 0.00031 0.00000 0.00031 1.85850 A1 2.15606 0.00470 0.00263 0.00000 0.00266 2.15872 A2 2.08705 0.00591 0.00610 0.00000 0.00614 2.09319 A3 2.03985 -0.01061 -0.00862 0.00000 -0.00858 2.03127 A4 1.88313 0.00099 0.01539 0.00000 0.01537 1.89850 A5 2.04286 0.00370 -0.00390 0.00000 -0.00370 2.03917 A6 1.97914 -0.01527 -0.03765 0.00000 -0.03748 1.94166 A7 1.82190 0.00063 0.02053 0.00000 0.02059 1.84249 A8 1.78593 0.00703 0.02028 0.00000 0.02013 1.80606 A9 1.92461 0.00480 -0.00656 0.00000 -0.00613 1.91848 A10 1.99737 -0.00084 0.00262 0.00000 0.00253 1.99990 A11 1.84018 0.00124 0.00205 0.00000 0.00208 1.84226 A12 1.98126 -0.00633 -0.02013 0.00000 -0.02010 1.96116 A13 1.85792 -0.00049 0.00019 0.00000 0.00024 1.85816 A14 1.84000 0.00706 0.01374 0.00000 0.01375 1.85375 A15 1.94535 -0.00052 0.00237 0.00000 0.00239 1.94774 A16 1.96576 -0.00106 -0.00288 0.00000 -0.00289 1.96287 A17 1.84619 0.00062 -0.00761 0.00000 -0.00762 1.83857 A18 1.85810 -0.00024 0.00232 0.00000 0.00233 1.86042 A19 1.90433 -0.00046 0.00062 0.00000 0.00064 1.90497 A20 1.95660 0.00107 0.00133 0.00000 0.00133 1.95793 A21 1.92964 0.00005 0.00586 0.00000 0.00586 1.93550 A22 2.12768 -0.00197 -0.00147 0.00000 -0.00144 2.12624 A23 2.06508 0.00034 -0.00611 0.00000 -0.00612 2.05896 A24 2.09041 0.00162 0.00757 0.00000 0.00756 2.09797 A25 2.11669 -0.00442 0.00386 0.00000 0.00373 2.12043 A26 2.15306 -0.01893 -0.03995 0.00000 -0.03995 2.11311 A27 1.91818 -0.00924 -0.01124 0.00000 -0.01124 1.90694 A28 1.87275 0.00130 0.00309 0.00000 0.00309 1.87584 A29 2.18710 -0.02891 -0.03222 0.00000 -0.03184 2.15527 A30 2.07333 0.00746 -0.00379 0.00000 -0.00341 2.06992 A31 2.02236 0.02152 0.03449 0.00000 0.03488 2.05724 A32 2.24787 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0.00878 0.00000 0.00878 2.89464 D162 1.18286 0.00065 0.00168 0.00000 0.00168 1.18454 D163 -2.96758 0.00020 0.00016 0.00000 0.00016 -2.96742 D164 -0.91608 -0.00012 -0.00305 0.00000 -0.00305 -0.91914 D165 -2.40068 -0.00320 -0.01353 0.00000 -0.01353 -2.41421 D166 -0.33349 -0.00074 -0.00755 0.00000 -0.00756 -0.34104 D167 1.77273 -0.00062 -0.00324 0.00000 -0.00323 1.76950 D168 1.81278 -0.00239 -0.00360 0.00000 -0.00360 1.80918 D169 -2.40321 0.00007 0.00239 0.00000 0.00237 -2.40083 D170 -0.29699 0.00020 0.00669 0.00000 0.00670 -0.29029 D171 -0.23597 -0.00180 -0.00283 0.00000 -0.00282 -0.23878 D172 1.83123 0.00065 0.00316 0.00000 0.00315 1.83438 D173 -2.34574 0.00078 0.00747 0.00000 0.00748 -2.33826 D174 1.41410 0.00125 0.00853 0.00000 0.00855 1.42265 D175 -0.77610 0.00044 0.00317 0.00000 0.00316 -0.77294 D176 -2.85612 0.00100 0.00423 0.00000 0.00422 -2.85189 D177 2.57347 0.00337 0.02778 0.00000 0.02775 2.60122 D178 -1.60617 0.00381 0.02970 0.00000 0.02972 -1.57645 D179 0.51166 0.00081 0.01591 0.00000 0.01592 0.52758 D180 -3.13201 -0.00082 -0.01204 0.00000 -0.01201 3.13917 D181 0.06293 0.00040 0.00299 0.00000 0.00296 0.06590 D182 -1.10619 0.00014 0.00125 0.00000 0.00124 -1.10494 D183 1.00260 -0.00003 -0.00134 0.00000 -0.00134 1.00126 D184 3.08635 0.00006 -0.00058 0.00000 -0.00057 3.08578 D185 -2.66340 -0.00247 -0.01406 0.00000 -0.01406 -2.67746 D186 1.49696 0.00157 0.00089 0.00000 0.00089 1.49785 D187 -0.59958 0.00089 -0.00166 0.00000 -0.00167 -0.60125 D188 1.58999 -0.00314 -0.01458 0.00000 -0.01458 1.57542 D189 -0.53284 0.00090 0.00037 0.00000 0.00037 -0.53246 D190 -2.62938 0.00022 -0.00218 0.00000 -0.00218 -2.63156 D191 -0.58990 -0.00235 -0.01902 0.00000 -0.01902 -0.60891 D192 -2.71273 0.00168 -0.00407 0.00000 -0.00407 -2.71679 D193 1.47392 0.00100 -0.00662 0.00000 -0.00662 1.46729 D194 -0.54832 -0.00168 -0.00505 0.00000 -0.00504 -0.55336 D195 -2.61179 -0.00124 0.00060 0.00000 0.00058 -2.61120 D196 1.65062 0.00033 -0.00232 0.00000 -0.00231 1.64831 D197 2.39329 -0.00026 0.00988 0.00000 0.00989 2.40318 D198 -0.74456 -0.00064 0.00145 0.00000 0.00143 -0.74312 D199 -1.81197 0.00034 0.00385 0.00000 0.00386 -1.80811 D200 1.33337 -0.00004 -0.00458 0.00000 -0.00459 1.32877 D201 0.17662 0.00053 0.01285 0.00000 0.01287 0.18949 D202 -2.96122 0.00015 0.00441 0.00000 0.00441 -2.95682 D203 1.62210 -0.00033 -0.00818 0.00000 -0.00819 1.61392 D204 -0.46956 0.00001 -0.00224 0.00000 -0.00224 -0.47180 D205 -2.57704 -0.00036 -0.00611 0.00000 -0.00612 -2.58316 D206 -0.51048 0.00084 0.00074 0.00000 0.00074 -0.50974 D207 -2.60214 0.00118 0.00668 0.00000 0.00668 -2.59546 D208 1.57356 0.00081 0.00281 0.00000 0.00280 1.57637 D209 -2.56975 -0.00154 -0.01822 0.00000 -0.01822 -2.58797 D210 1.62177 -0.00121 -0.01227 0.00000 -0.01227 1.60949 D211 -0.48571 -0.00157 -0.01615 0.00000 -0.01615 -0.50186 D212 1.11236 -0.00005 0.00126 0.00000 0.00125 1.11361 D213 -1.03567 0.00058 0.00660 0.00000 0.00661 -1.02906 D214 -3.04861 0.00023 0.00683 0.00000 0.00682 -3.04179 D215 1.02962 -0.00115 -0.00098 0.00000 -0.00099 1.02863 D216 -3.12237 -0.00137 -0.00566 0.00000 -0.00567 -3.12804 D217 -1.08085 -0.00057 -0.00456 0.00000 -0.00455 -1.08540 D218 -0.51795 -0.00049 0.00215 0.00000 0.00215 -0.51580 D219 1.53680 -0.00024 -0.00096 0.00000 -0.00097 1.53582 D220 -2.71867 0.00087 0.00453 0.00000 0.00453 -2.71414 D221 1.56473 -0.00061 -0.00200 0.00000 -0.00200 1.56272 D222 -2.66371 -0.00036 -0.00512 0.00000 -0.00513 -2.66884 D223 -0.63600 0.00076 0.00038 0.00000 0.00038 -0.63562 D224 -2.62989 -0.00093 -0.00323 0.00000 -0.00323 -2.63312 D225 -0.57514 -0.00068 -0.00635 0.00000 -0.00636 -0.58150 D226 1.45257 0.00043 -0.00085 0.00000 -0.00085 1.45173 D227 1.30411 0.00034 -0.00887 0.00000 -0.00887 1.29524 D228 -2.84595 0.00081 -0.00391 0.00000 -0.00391 -2.84987 D229 -0.77627 0.00009 -0.01015 0.00000 -0.01014 -0.78641 D230 -1.01993 -0.00244 -0.00392 0.00000 -0.00394 -1.02387 D231 1.05886 0.00037 0.00032 0.00000 0.00032 1.05919 D232 -3.13380 0.00045 0.00616 0.00000 0.00618 -3.12762 D233 -3.06135 -0.00193 0.00642 0.00000 0.00640 -3.05495 D234 -0.98256 0.00087 0.01067 0.00000 0.01066 -0.97190 D235 1.10796 0.00095 0.01651 0.00000 0.01652 1.12449 D236 1.19144 -0.00188 0.00053 0.00000 0.00051 1.19195 D237 -3.01295 0.00093 0.00478 0.00000 0.00478 -3.00818 D238 -0.92243 0.00101 0.01062 0.00000 0.01063 -0.91179 D239 0.96690 0.00137 0.01201 0.00000 0.01202 0.97893 D240 -1.21565 0.00086 0.01168 0.00000 0.01168 -1.20397 D241 3.00932 0.00128 0.00824 0.00000 0.00823 3.01755 D242 0.00448 0.00002 0.00057 0.00000 0.00060 0.00508 D243 -3.14078 0.00039 0.00902 0.00000 0.00898 -3.13180 Item Value Threshold Converged? Maximum Force 0.028907 0.000450 NO RMS Force 0.003453 0.000300 NO Maximum Displacement 1.004625 0.001800 NO RMS Displacement 0.220770 0.001200 NO Predicted change in Energy=-3.781668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 09:58:51 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 -6.451482 -0.222765 1.474710 2 6 0 -6.043306 -0.066373 -0.922712 3 6 0 -6.975041 1.194774 -0.950942 4 6 0 -7.972082 1.277653 0.211453 5 6 0 -7.421284 0.698844 1.481714 6 1 0 -7.571927 1.099071 -1.866299 7 1 0 -8.160570 2.347315 0.356022 8 1 0 -7.802163 1.028327 2.440854 9 1 0 -6.451929 -0.819644 -1.596405 10 8 0 -5.885528 -0.720984 0.331777 11 8 0 -4.773614 0.220999 -1.480048 12 8 0 -6.245043 2.402300 -0.930725 13 1 0 -5.565001 2.379716 -1.632455 14 8 0 -9.164736 0.600547 -0.221359 15 1 0 -9.778671 0.582809 0.529820 16 6 0 -5.920522 -0.772101 2.784181 17 8 0 -5.503469 -2.044100 2.942541 18 8 0 -5.907560 -0.047843 3.753224 19 6 0 -5.536032 -3.111246 1.973960 20 1 0 -5.338463 -4.007352 2.562729 21 1 0 -6.517721 -3.196299 1.504110 22 1 0 -4.766422 -2.983431 1.216710 23 6 0 -2.442273 -0.316833 -1.118492 24 6 0 -0.866704 1.468295 -1.205052 25 6 0 -1.839415 2.327428 -0.342003 26 6 0 -3.295717 2.047060 -0.759913 27 6 0 -3.656543 0.543552 -0.645628 28 1 0 -1.888030 -0.704898 -0.258670 29 1 0 -1.653430 3.380271 -0.558455 30 1 0 -3.944535 2.612952 -0.094459 31 1 0 -3.888804 0.303016 0.391121 32 1 0 -0.374604 2.063809 -1.972473 33 8 0 -1.565237 0.467056 -1.937721 34 8 0 0.093148 0.905506 -0.340297 35 8 0 -1.660534 2.189347 1.058583 36 1 0 -1.539019 1.249874 1.265219 37 8 0 -3.551186 2.543645 -2.075113 38 1 0 -3.160036 1.907183 -2.698836 39 6 0 -2.926823 -1.544298 -1.887558 40 8 0 -2.804594 -1.414724 -3.213929 41 8 0 -3.385578 -2.514160 -1.326953 42 6 0 -3.281688 -2.533247 -3.982303 43 1 0 -4.347616 -2.691308 -3.805302 44 1 0 -3.101292 -2.273834 -5.024177 45 1 0 -2.739903 -3.442568 -3.714210 46 6 0 2.497129 0.822728 -0.570642 47 6 0 3.292053 -0.916209 0.817425 48 6 0 2.541453 -1.841372 -0.176945 49 6 0 1.130295 -1.298025 -0.465644 50 6 0 1.154976 0.194607 -0.971415 51 1 0 3.274400 0.442680 -1.244731 52 1 0 2.425640 -2.817099 0.306111 53 1 0 0.705463 -1.933466 -1.243282 54 1 0 1.028372 0.214666 -2.054623 55 1 0 3.130151 -1.236571 1.847818 56 8 0 2.803133 0.417347 0.770963 57 8 0 4.668496 -0.950064 0.517597 58 8 0 3.213818 -1.962496 -1.418205 59 1 0 4.035220 -2.452274 -1.241907 60 8 0 0.298653 -1.457468 0.676250 61 1 0 0.492903 -0.718515 1.276395 62 6 0 2.533794 2.344195 -0.679892 63 8 0 3.436478 2.881479 0.161991 64 8 0 1.886345 2.981348 -1.477855 65 6 0 3.538992 4.319817 0.121396 66 1 0 3.882602 4.649968 -0.860969 67 1 0 2.568694 4.771974 0.332301 68 1 0 4.260238 4.581174 0.893271 69 6 0 6.827580 -1.818585 1.125407 70 6 0 7.358294 0.223498 -0.074876 71 6 0 6.634299 1.148296 0.943544 72 6 0 5.992277 0.355144 2.096377 73 6 0 5.588218 -1.045941 1.610538 74 1 0 7.286838 -2.302315 1.992329 75 1 0 5.843897 1.684586 0.407002 76 1 0 6.759618 0.247770 2.868708 77 1 0 5.120888 -1.595366 2.431875 78 1 0 6.692823 -0.059891 -0.894701 79 8 0 7.845272 -0.968236 0.580613 80 8 0 8.454797 0.848418 -0.647284 81 1 0 9.041175 1.081860 0.097310 82 8 0 7.558715 2.064400 1.524533 83 1 0 7.761404 2.734225 0.852037 84 8 0 4.911962 1.026961 2.707608 85 1 0 4.250125 1.244137 2.022927 86 6 0 6.458490 -2.924157 0.109058 87 8 0 7.296914 -3.001327 -0.931742 88 8 0 5.505190 -3.653490 0.244645 89 1 0 7.976611 -2.305828 -0.785075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1175561 0.0240721 0.0232417 Leave Link 202 at Sat Mar 29 09:58:51 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 7800.9380578077 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 09:58:51 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= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 715 716 723 723 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 09:58:54 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 09:58:54 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.011081 -0.005538 0.008314 Rot= 1.000000 -0.000661 0.000269 0.000393 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.021573 0.012589 -0.015391 Rot= 0.999998 0.001607 -0.000681 -0.000506 Ang= 0.21 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.32D-01 Max alpha theta= 9.645 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 09:58:58 2014, MaxMem= 1048576000 cpu: 27.6 (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= -2856.93927049949 DIIS: error= 9.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93927049949 IErMin= 1 ErrMin= 9.38D-04 ErrMax= 9.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-04 BMatP= 5.31D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.532 Goal= None Shift= 0.000 RMSDP=5.94D-05 MaxDP=4.96D-03 OVMax= 4.58D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.94D-05 CP: 1.00D+00 E= -2856.93947610764 Delta-E= -0.000205608152 Rises=F Damp=F DIIS: error= 6.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93947610764 IErMin= 2 ErrMin= 6.05D-04 ErrMax= 6.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-04 BMatP= 5.31D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Coeff-Com: 0.467D+00 0.533D+00 Coeff-En: 0.291D+00 0.709D+00 Coeff: 0.466D+00 0.534D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=3.43D-03 DE=-2.06D-04 OVMax= 3.81D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 7.98D-01 E= -2856.93972243723 Delta-E= -0.000246329588 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93972243723 IErMin= 3 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 4.35D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.322D-02 0.328D+00 0.669D+00 Coeff-En: 0.000D+00 0.227D+00 0.773D+00 Coeff: 0.321D-02 0.328D+00 0.669D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.61D-03 DE=-2.46D-04 OVMax= 1.21D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.84D-06 CP: 1.00D+00 8.79D-01 6.71D-01 E= -2856.93979545915 Delta-E= -0.000073021916 Rises=F Damp=F DIIS: error= 9.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93979545915 IErMin= 4 ErrMin= 9.23D-05 ErrMax= 9.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-06 BMatP= 1.06D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.192D+00 0.418D+00 0.400D+00 Coeff: -0.942D-02 0.192D+00 0.418D+00 0.400D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=5.59D-04 DE=-7.30D-05 OVMax= 6.98D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.93980584297 Delta-E= -0.000010383827 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93980584297 IErMin= 1 ErrMin= 5.49D-05 ErrMax= 5.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-06 BMatP= 7.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=5.59D-04 DE=-1.04D-05 OVMax= 6.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 E= -2856.93981069031 Delta-E= -0.000004847334 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93981069031 IErMin= 1 ErrMin= 5.49D-05 ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 7.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D+00 0.690D+00 Coeff: 0.310D+00 0.690D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=6.11D-04 DE=-4.85D-06 OVMax= 8.78D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.62D-06 CP: 1.00D+00 9.92D-01 E= -2856.93980936442 Delta-E= 0.000001325890 Rises=F Damp=F DIIS: error= 8.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.93981069031 IErMin= 1 ErrMin= 5.49D-05 ErrMax= 8.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-06 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-02 0.563D+00 0.442D+00 Coeff: -0.511D-02 0.563D+00 0.442D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=3.75D-04 DE= 1.33D-06 OVMax= 5.18D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.01D+00 4.42D-01 E= -2856.93981279953 Delta-E= -0.000003435109 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93981279953 IErMin= 4 ErrMin= 4.71D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-02 0.316D+00 0.252D+00 0.437D+00 Coeff: -0.564D-02 0.316D+00 0.252D+00 0.437D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=2.83D-05 DE=-3.44D-06 OVMax= 2.62D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.01D+00 4.48D-01 5.90D-01 E= -2856.93981281855 Delta-E= -0.000000019023 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93981281855 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-02 0.114D+00 0.915D-01 0.232D+00 0.565D+00 Coeff: -0.246D-02 0.114D+00 0.915D-01 0.232D+00 0.565D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=6.09D-06 DE=-1.90D-08 OVMax= 5.82D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.01D+00 4.47D-01 6.19D-01 8.20D-01 E= -2856.93981281935 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93981281935 IErMin= 6 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-03 0.300D-01 0.243D-01 0.858D-01 0.332D+00 0.529D+00 Coeff: -0.774D-03 0.300D-01 0.243D-01 0.858D-01 0.332D+00 0.529D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=2.69D-06 DE=-8.00D-10 OVMax= 3.50D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.01D+00 4.47D-01 6.27D-01 8.52D-01 CP: 6.83D-01 E= -2856.93981281938 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93981281938 IErMin= 7 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.661D-03 0.697D-03 0.182D-01 0.127D+00 0.356D+00 Coeff-Com: 0.497D+00 Coeff: -0.102D-03 0.661D-03 0.697D-03 0.182D-01 0.127D+00 0.356D+00 Coeff: 0.497D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=1.12D-06 DE=-3.09D-11 OVMax= 1.30D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.28D-09 CP: 1.00D+00 1.01D+00 4.47D-01 6.31D-01 8.58D-01 CP: 7.50D-01 6.02D-01 E= -2856.93981281975 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 4.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.93981281975 IErMin= 8 ErrMin= 4.54D-08 ErrMax= 4.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 4.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-04-0.286D-02-0.224D-02 0.375D-03 0.311D-01 0.132D+00 Coeff-Com: 0.263D+00 0.579D+00 Coeff: 0.269D-04-0.286D-02-0.224D-02 0.375D-03 0.311D-01 0.132D+00 Coeff: 0.263D+00 0.579D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.89D-09 MaxDP=1.84D-07 DE=-3.66D-10 OVMax= 2.34D-07 SCF Done: E(RB3LYP) = -2856.93981282 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0086 KE= 2.832494320067D+03 PE=-2.229510724046D+04 EE= 8.804735049765D+03 Leave Link 502 at Sat Mar 29 10:02:08 2014, MaxMem= 1048576000 cpu: 1511.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:02:08 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:02:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:03:04 2014, MaxMem= 1048576000 cpu: 445.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.87993516D+00 7.46931888D-02-1.13906621D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001348402 -0.003500817 -0.001361673 2 6 -0.003507794 0.000774429 -0.000492798 3 6 0.004112940 -0.000066609 0.001033488 4 6 -0.000233305 -0.003158305 -0.000060686 5 6 0.000366373 0.001157235 0.000841614 6 1 0.000167922 0.001972664 -0.002235486 7 1 -0.002263523 0.001258421 -0.000247982 8 1 0.000226067 0.000911634 0.000342214 9 1 -0.002407671 -0.001950039 0.000482013 10 8 0.004597589 -0.003405259 0.004191886 11 8 0.000601035 0.000043186 -0.000103598 12 8 0.000372151 -0.000457079 0.000214054 13 1 0.000616687 -0.000647555 0.000002834 14 8 0.001109239 0.000124496 0.000651131 15 1 0.000175000 -0.000553981 -0.000015943 16 6 -0.002417627 -0.000851412 -0.001680139 17 8 0.002862166 0.000079414 -0.002163790 18 8 -0.000330808 0.002447787 0.003293899 19 6 -0.002884105 0.004851567 0.000927156 20 1 0.000144440 -0.000883037 -0.000324665 21 1 -0.001267291 0.000908412 -0.001385300 22 1 0.001768616 0.001440795 -0.003128431 23 6 -0.001940070 -0.000054137 -0.001708280 24 6 -0.000395092 -0.001404677 0.001878441 25 6 0.000134910 -0.000132964 0.000002421 26 6 -0.000131458 -0.001334088 0.000379006 27 6 0.001443803 0.000390987 -0.000835554 28 1 0.000660558 0.000121573 0.000901640 29 1 0.001327664 0.001418904 0.000189661 30 1 -0.001208566 0.001451270 0.000215340 31 1 0.000679827 -0.001211199 0.000400916 32 1 0.000458570 0.001248874 -0.001269699 33 8 -0.000655689 -0.000967256 -0.000402708 34 8 0.000035040 0.002829195 -0.000550808 35 8 -0.002835561 -0.001385746 -0.000438379 36 1 0.002271454 0.000504542 -0.000245576 37 8 -0.000844562 -0.000342189 0.000822249 38 1 -0.000014377 0.000116817 -0.000079283 39 6 0.000817226 0.003550335 0.000945951 40 8 0.000239175 -0.000434958 -0.000776057 41 8 -0.001106365 -0.002574600 0.001294787 42 6 -0.000197829 -0.000334502 0.000238421 43 1 -0.000730239 0.000206040 0.000308708 44 1 0.000393406 0.000741083 -0.000658151 45 1 0.000547108 -0.000476765 0.000354365 46 6 0.000029466 0.002015506 0.000882246 47 6 0.001637035 -0.000357844 0.000425061 48 6 -0.000578574 0.000599940 -0.000208471 49 6 -0.000255425 0.000473379 -0.000707836 50 6 0.000336620 -0.002431245 0.001035340 51 1 0.000277229 -0.000306563 -0.001310843 52 1 0.000314016 -0.001824454 -0.000439434 53 1 -0.002161995 -0.000447426 -0.000493192 54 1 0.001304880 0.000546587 -0.001153089 55 1 -0.000981950 -0.000189207 0.001377644 56 8 0.000786004 0.001072012 0.000713982 57 8 -0.001204881 -0.000765567 -0.001095860 58 8 -0.000729384 0.000089979 0.000228737 59 1 0.000216158 0.000089935 0.000172311 60 8 0.003377964 -0.000441572 0.001192368 61 1 -0.000993437 0.000597598 -0.000633062 62 6 0.001060923 -0.003243168 0.002761619 63 8 -0.001248338 0.000346905 0.000289419 64 8 -0.001231705 0.001105205 -0.002393759 65 6 -0.000216897 0.000105432 -0.000259933 66 1 0.000249745 -0.000012021 -0.000727146 67 1 -0.000711349 0.000170980 0.000196835 68 1 0.000691155 -0.000151577 0.000734040 69 6 -0.000526875 0.001553398 -0.001239566 70 6 0.000615109 0.001839334 -0.000197497 71 6 0.000468017 -0.000641006 0.000733064 72 6 -0.001921895 0.000121851 -0.001005736 73 6 0.000387813 0.001356252 -0.000708324 74 1 0.000923104 -0.001211557 0.000624086 75 1 -0.000320919 0.001029324 -0.000952932 76 1 0.000508356 -0.000788749 0.001396293 77 1 -0.000457774 -0.000950402 0.000883767 78 1 -0.001440610 0.000083022 -0.000416744 79 8 0.000359735 -0.001995845 0.000863316 80 8 0.001182836 -0.002078393 0.000459346 81 1 -0.001285255 0.001207294 -0.000285259 82 8 0.001003798 -0.000690572 -0.000700708 83 1 -0.000822445 0.000463665 0.000496948 84 8 0.001207560 0.000886572 -0.000581823 85 1 -0.000061192 -0.001103304 -0.000189470 86 6 0.002231076 0.003158651 0.001174646 87 8 0.000586471 0.000674525 0.000770361 88 8 -0.002500913 -0.002409529 -0.000466277 89 1 0.000488114 0.000030168 -0.000991682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004851567 RMS 0.001346261 Leave Link 716 at Sat Mar 29 10:03:04 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024148636 RMS 0.002068382 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 = .20684D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 ITU= 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00322 0.00326 0.00391 0.00444 Eigenvalues --- 0.00463 0.00509 0.00527 0.00610 0.00669 Eigenvalues --- 0.00960 0.00989 0.01007 0.01035 0.01063 Eigenvalues --- 0.01275 0.01293 0.01308 0.01313 0.01325 Eigenvalues --- 0.01343 0.01369 0.01421 0.01440 0.01456 Eigenvalues --- 0.01457 0.01458 0.01478 0.01503 0.01519 Eigenvalues --- 0.01520 0.01521 0.01531 0.01562 0.01574 Eigenvalues --- 0.01627 0.01724 0.01871 0.02163 0.02204 Eigenvalues --- 0.02216 0.02257 0.02291 0.02670 0.03022 Eigenvalues --- 0.03049 0.03194 0.03443 0.03581 0.03714 Eigenvalues --- 0.03957 0.04341 0.04497 0.04511 0.04521 Eigenvalues --- 0.04594 0.04665 0.04693 0.04755 0.04790 Eigenvalues --- 0.04832 0.04867 0.04933 0.04957 0.05069 Eigenvalues --- 0.05170 0.05172 0.05207 0.05390 0.05423 Eigenvalues --- 0.05548 0.05614 0.05883 0.05935 0.06071 Eigenvalues --- 0.06110 0.06293 0.06340 0.06484 0.06532 Eigenvalues --- 0.06592 0.06689 0.06790 0.06921 0.06982 Eigenvalues --- 0.06995 0.07126 0.07184 0.07266 0.07557 Eigenvalues --- 0.07935 0.08122 0.08288 0.08699 0.09235 Eigenvalues --- 0.09261 0.09708 0.09998 0.10078 0.10207 Eigenvalues --- 0.10243 0.10645 0.10682 0.10758 0.10812 Eigenvalues --- 0.11005 0.11213 0.12346 0.12519 0.12690 Eigenvalues --- 0.13190 0.14567 0.15321 0.15779 0.15935 Eigenvalues --- 0.15969 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 0.16016 0.16140 0.16202 0.16515 Eigenvalues --- 0.16768 0.16901 0.17044 0.17399 0.17587 Eigenvalues --- 0.17919 0.18797 0.18886 0.19351 0.19533 Eigenvalues --- 0.19810 0.20044 0.20122 0.20418 0.20834 Eigenvalues --- 0.21074 0.21245 0.21441 0.23827 0.24411 Eigenvalues --- 0.24916 0.24977 0.24996 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25898 0.26112 0.26209 0.26345 Eigenvalues --- 0.26518 0.26800 0.26999 0.27202 0.27601 Eigenvalues --- 0.27722 0.27834 0.27963 0.28108 0.28229 Eigenvalues --- 0.28387 0.28464 0.30105 0.30291 0.30434 Eigenvalues --- 0.30499 0.30525 0.30581 0.30636 0.30706 Eigenvalues --- 0.30770 0.30795 0.30828 0.30881 0.30893 Eigenvalues --- 0.31037 0.31108 0.31134 0.31179 0.31225 Eigenvalues --- 0.31366 0.31525 0.31599 0.31704 0.31778 Eigenvalues --- 0.31850 0.31935 0.31940 0.31947 0.31955 Eigenvalues --- 0.32013 0.32686 0.33564 0.33635 0.37380 Eigenvalues --- 0.38267 0.38395 0.38719 0.40727 0.40784 Eigenvalues --- 0.40952 0.41100 0.41128 0.41175 0.41410 Eigenvalues --- 0.41532 0.41712 0.41760 0.41818 0.42744 Eigenvalues --- 0.42806 0.43137 0.43442 0.43532 0.43581 Eigenvalues --- 0.43843 0.44245 0.44741 0.46111 0.46882 Eigenvalues --- 0.50926 0.51936 0.52421 0.52713 0.53064 Eigenvalues --- 0.53150 0.53232 0.53262 0.53372 0.53687 Eigenvalues --- 0.53751 0.53939 0.54142 0.54435 0.54512 Eigenvalues --- 0.55745 0.83307 0.86827 0.89870 0.90081 Eigenvalues --- 0.90394 RFO step: Lambda=-7.49904011D-03 EMin= 3.20833066D-03 Quartic linear search produced a step of -0.06802. Iteration 1 RMS(Cart)= 0.23808047 RMS(Int)= 0.00476366 Iteration 2 RMS(Cart)= 0.01651733 RMS(Int)= 0.00007456 Iteration 3 RMS(Cart)= 0.00006726 RMS(Int)= 0.00007141 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007141 ITry= 1 IFail=0 DXMaxC= 1.13D+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 2.52823 -0.00070 -0.00010 0.00112 0.00119 2.52942 R2 2.58749 -0.00213 -0.00015 0.00171 0.00170 2.58919 R3 2.86492 -0.00750 -0.00013 -0.00975 -0.00988 2.85504 R4 2.96357 -0.00188 0.00007 -0.01010 -0.01018 2.95339 R5 2.05993 0.00195 -0.00090 0.01800 0.01710 2.07703 R6 2.69056 -0.00186 -0.00002 0.00033 0.00030 2.69086 R7 2.67603 -0.00042 -0.00062 0.00876 0.00815 2.68418 R8 2.89820 0.00241 -0.00005 0.00357 0.00338 2.90158 R9 2.07294 0.00161 -0.00066 0.01317 0.01251 2.08546 R10 2.66674 -0.00043 0.00023 -0.00310 -0.00287 2.66387 R11 2.83582 0.00002 0.00021 -0.00403 -0.00379 2.83204 R12 2.07061 0.00159 -0.00064 0.01321 0.01257 2.08318 R13 2.71767 -0.00105 0.00026 -0.00554 -0.00528 2.71239 R14 2.04717 0.00050 -0.00031 0.00550 0.00519 2.05236 R15 2.70445 0.00026 -0.00021 0.00382 0.00361 2.70806 R16 1.84710 0.00045 0.00006 -0.00053 -0.00047 1.84663 R17 1.83362 -0.00012 0.00009 -0.00128 -0.00120 1.83242 R18 2.54727 -0.00658 -0.00031 0.00004 -0.00027 2.54700 R19 2.28630 0.00410 -0.00038 0.00933 0.00896 2.29526 R20 2.72410 -0.00202 0.00013 -0.00276 -0.00263 2.72147 R21 2.06031 0.00057 -0.00055 0.00962 0.00907 2.06938 R22 2.06293 0.00166 -0.00040 0.00874 0.00834 2.07127 R23 2.05456 0.00360 -0.00046 0.01244 0.01198 2.06654 R24 2.95083 -0.00174 0.00013 -0.00492 -0.00479 2.94604 R25 2.06757 0.00100 -0.00064 0.01177 0.01113 2.07870 R26 2.70885 0.00034 0.00010 -0.00082 -0.00071 2.70814 R27 2.88635 -0.00138 0.00017 -0.00637 -0.00620 2.88015 R28 2.94526 0.00039 0.00021 -0.00175 -0.00155 2.94372 R29 2.05775 0.00179 -0.00088 0.01699 0.01611 2.07386 R30 2.69061 0.00117 0.00012 0.00072 0.00083 2.69144 R31 2.66300 0.00012 0.00004 0.00055 0.00059 2.66360 R32 2.91169 0.00077 0.00000 0.00246 0.00247 2.91417 R33 2.06138 0.00156 -0.00072 0.01403 0.01331 2.07469 R34 2.68095 -0.00067 0.00022 -0.00402 -0.00379 2.67716 R35 2.92986 -0.00104 -0.00002 -0.00233 -0.00236 2.92750 R36 2.05627 0.00160 -0.00078 0.01520 0.01442 2.07068 R37 2.70014 -0.00060 0.00017 -0.00387 -0.00370 2.69643 R38 2.05855 0.00050 -0.00047 0.00760 0.00713 2.06568 R39 2.69322 0.00151 -0.00001 0.00316 0.00315 2.69637 R40 1.83223 -0.00026 0.00005 -0.00107 -0.00102 1.83121 R41 1.83908 -0.00003 0.00006 -0.00090 -0.00084 1.83823 R42 2.52898 0.00050 -0.00023 0.00403 0.00380 2.53278 R43 2.28756 0.00308 -0.00036 0.00798 0.00762 2.29518 R44 2.71826 -0.00023 0.00004 -0.00097 -0.00094 2.71732 R45 2.06362 0.00073 -0.00044 0.00776 0.00733 2.07095 R46 2.05741 0.00087 -0.00053 0.00939 0.00886 2.06627 R47 2.06341 0.00076 -0.00044 0.00795 0.00750 2.07092 R48 2.90092 -0.00074 0.00035 -0.00623 -0.00592 2.89499 R49 2.07266 0.00111 -0.00059 0.01114 0.01055 2.08322 R50 2.71087 0.00038 -0.00008 0.00253 0.00252 2.71339 R51 2.88339 -0.00175 0.00023 -0.00803 -0.00781 2.87558 R52 2.93249 0.00114 0.00006 0.00235 0.00244 2.93492 R53 2.06193 0.00150 -0.00066 0.01289 0.01223 2.07416 R54 2.68552 0.00092 -0.00003 0.00441 0.00444 2.68996 R55 2.66286 -0.00028 -0.00004 0.00154 0.00150 2.66437 R56 2.90916 0.00023 -0.00005 -0.00055 -0.00061 2.90855 R57 2.06905 0.00140 -0.00060 0.01186 0.01126 2.08032 R58 2.67746 -0.00062 0.00008 -0.00223 -0.00215 2.67531 R59 2.97856 0.00039 0.00015 -0.00091 -0.00086 2.97770 R60 2.06057 0.00145 -0.00071 0.01362 0.01291 2.07348 R61 2.68645 -0.00096 0.00022 -0.00463 -0.00441 2.68205 R62 2.06125 0.00100 -0.00058 0.01059 0.01001 2.07126 R63 2.70541 0.00015 -0.00014 0.00324 0.00310 2.70851 R64 1.83767 0.00017 0.00003 -0.00005 -0.00002 1.83765 R65 1.83601 -0.00013 0.00005 -0.00096 -0.00091 1.83511 R66 2.54397 -0.00051 -0.00016 0.00195 0.00179 2.54576 R67 2.28485 0.00282 -0.00038 0.00810 0.00772 2.29257 R68 2.72604 0.00011 0.00009 -0.00113 -0.00105 2.72499 R69 2.06327 0.00073 -0.00044 0.00786 0.00742 2.07069 R70 2.06180 0.00074 -0.00046 0.00803 0.00758 2.06937 R71 2.05650 0.00094 -0.00055 0.00996 0.00941 2.06591 R72 2.90818 0.00036 0.00009 0.00076 0.00087 2.90905 R73 2.06704 0.00142 -0.00064 0.01262 0.01199 2.07903 R74 2.70936 -0.00121 0.00023 -0.00539 -0.00517 2.70420 R75 2.92235 -0.00157 0.00007 -0.00585 -0.00578 2.91657 R76 2.93766 -0.00045 0.00025 -0.00546 -0.00522 2.93243 R77 2.06601 0.00117 -0.00056 0.01083 0.01027 2.07628 R78 2.73001 0.00107 0.00011 0.00028 0.00038 2.73039 R79 2.61882 -0.00055 -0.00005 0.00044 0.00039 2.61921 R80 2.90938 0.00054 -0.00004 0.00240 0.00236 2.91175 R81 2.07028 0.00120 -0.00052 0.01002 0.00950 2.07978 R82 2.69333 -0.00011 0.00009 -0.00135 -0.00127 2.69207 R83 2.90449 -0.00047 -0.00022 0.00328 0.00307 2.90756 R84 2.06736 0.00142 -0.00067 0.01297 0.01230 2.07966 R85 2.66714 -0.00131 0.00022 -0.00537 -0.00515 2.66199 R86 2.06565 0.00134 -0.00060 0.01162 0.01103 2.07668 R87 1.84455 -0.00070 0.00004 -0.00187 -0.00182 1.84272 R88 1.83410 -0.00019 0.00006 -0.00117 -0.00110 1.83300 R89 1.84573 -0.00007 0.00007 -0.00116 -0.00109 1.84464 R90 2.52982 0.00079 -0.00028 0.00589 0.00560 2.53542 R91 2.28265 0.00338 -0.00039 0.00896 0.00857 2.29122 R92 1.85850 0.00021 0.00001 0.00011 0.00012 1.85861 A1 2.15872 0.00384 0.00009 0.00656 0.00659 2.16531 A2 2.09319 0.00827 0.00020 0.01005 0.01025 2.10344 A3 2.03127 -0.01211 -0.00030 -0.01661 -0.01690 2.01437 A4 1.89850 0.00018 0.00052 -0.00232 -0.00169 1.89681 A5 2.03917 0.00127 -0.00015 -0.00044 -0.00103 2.03814 A6 1.94166 -0.00235 -0.00129 -0.00831 -0.00942 1.93224 A7 1.84249 -0.00060 0.00069 -0.00425 -0.00345 1.83904 A8 1.80606 0.00148 0.00070 0.00671 0.00733 1.81339 A9 1.91848 0.00018 -0.00025 0.00950 0.00943 1.92791 A10 1.99990 -0.00076 0.00010 -0.00889 -0.00936 1.99054 A11 1.84226 0.00021 0.00007 0.00290 0.00315 1.84541 A12 1.96116 -0.00079 -0.00068 0.00001 -0.00052 1.96064 A13 1.85816 0.00016 0.00000 0.00589 0.00603 1.86419 A14 1.85375 0.00164 0.00046 0.00560 0.00627 1.86002 A15 1.94774 -0.00048 0.00008 -0.00564 -0.00568 1.94206 A16 1.96287 0.00013 -0.00010 -0.00571 -0.00615 1.95672 A17 1.83857 0.00072 -0.00026 0.01100 0.01087 1.84945 A18 1.86042 -0.00042 0.00008 -0.00217 -0.00205 1.85837 A19 1.90497 -0.00022 0.00002 0.00472 0.00486 1.90983 A20 1.95793 0.00001 0.00005 -0.00347 -0.00339 1.95455 A21 1.93550 -0.00018 0.00020 -0.00379 -0.00363 1.93187 A22 2.12624 -0.00282 -0.00005 -0.00832 -0.00852 2.11772 A23 2.05896 0.00169 -0.00021 0.00851 0.00837 2.06733 A24 2.09797 0.00113 0.00026 -0.00016 0.00017 2.09814 A25 2.12043 -0.00188 0.00014 -0.00653 -0.00675 2.11368 A26 2.11311 0.00230 -0.00135 0.02891 0.02756 2.14067 A27 1.90694 -0.00075 -0.00038 -0.00182 -0.00220 1.90473 A28 1.87584 0.00030 0.00010 0.00060 0.00071 1.87655 A29 2.15527 -0.02359 -0.00112 -0.02720 -0.02832 2.12695 A30 2.06992 0.01161 -0.00015 0.02067 0.02052 2.09044 A31 2.05724 0.01205 0.00114 0.00698 0.00812 2.06536 A32 2.23020 -0.02415 -0.00060 -0.03043 -0.03103 2.19917 A33 1.81472 0.00206 0.00020 0.00470 0.00490 1.81962 A34 1.94678 -0.00102 0.00009 -0.00444 -0.00436 1.94242 A35 1.94439 -0.00100 0.00001 -0.00076 -0.00077 1.94363 A36 1.90853 0.00054 -0.00016 0.00340 0.00324 1.91177 A37 1.92248 0.00053 -0.00003 0.00147 0.00143 1.92390 A38 1.92404 -0.00091 -0.00011 -0.00370 -0.00382 1.92022 A39 1.92983 0.00000 0.00024 -0.00264 -0.00241 1.92742 A40 1.92573 -0.00053 -0.00030 0.00033 -0.00009 1.92564 A41 1.92686 -0.00024 -0.00022 0.00420 0.00406 1.93091 A42 1.91044 0.00026 0.00012 0.00115 0.00131 1.91175 A43 1.84560 -0.00022 -0.00016 0.00266 0.00247 1.84808 A44 1.92389 0.00074 0.00034 -0.00569 -0.00531 1.91859 A45 1.95071 -0.00024 0.00010 -0.00352 -0.00338 1.94733 A46 1.94592 -0.00042 -0.00013 0.00119 0.00093 1.94685 A47 1.88119 0.00046 -0.00016 0.00380 0.00366 1.88486 A48 1.81691 0.00037 0.00004 0.00119 0.00127 1.81818 A49 1.92098 -0.00028 -0.00004 -0.00291 -0.00297 1.91801 A50 1.94884 0.00009 0.00021 -0.00006 0.00019 1.94903 A51 1.91706 0.00006 0.00005 -0.00003 -0.00006 1.91700 A52 1.89204 0.00018 0.00013 0.00009 0.00027 1.89231 A53 1.99801 -0.00056 -0.00005 -0.00362 -0.00368 1.99433 A54 1.85767 0.00008 -0.00026 0.00536 0.00511 1.86278 A55 1.94898 0.00021 0.00007 -0.00133 -0.00123 1.94775 A56 1.84246 0.00008 0.00004 0.00031 0.00033 1.84279 A57 1.95674 -0.00031 -0.00006 0.00324 0.00305 1.95979 A58 1.87870 0.00030 -0.00024 0.00537 0.00513 1.88383 A59 1.93414 0.00054 0.00068 -0.00467 -0.00393 1.93021 A60 1.89703 0.00040 -0.00018 0.00369 0.00353 1.90056 A61 1.94257 -0.00032 -0.00002 -0.00130 -0.00131 1.94126 A62 1.84997 -0.00061 -0.00023 -0.00643 -0.00666 1.84331 A63 1.88203 -0.00019 0.00005 -0.00081 -0.00073 1.88129 A64 1.93611 -0.00136 -0.00024 -0.00721 -0.00738 1.92873 A65 1.91634 0.00121 -0.00002 0.01205 0.01200 1.92835 A66 1.90819 0.00132 0.00020 -0.00022 -0.00020 1.90798 A67 1.90958 -0.00080 0.00044 -0.00453 -0.00404 1.90554 A68 1.91124 -0.00019 -0.00041 0.00064 0.00027 1.91151 A69 1.97212 0.00027 0.00003 0.00105 0.00096 1.97308 A70 2.02077 -0.00028 0.00031 -0.00505 -0.00474 2.01603 A71 1.89706 0.00015 0.00013 -0.00045 -0.00032 1.89675 A72 1.86583 0.00024 0.00008 0.00090 0.00098 1.86681 A73 1.97388 0.00020 -0.00019 0.00224 0.00200 1.97587 A74 2.13047 0.00008 -0.00049 0.00902 0.00848 2.13895 A75 2.17873 -0.00027 0.00067 -0.01100 -0.01037 2.16836 A76 2.00848 0.00020 -0.00026 0.00467 0.00441 2.01288 A77 1.92807 -0.00032 0.00015 -0.00334 -0.00320 1.92487 A78 1.84517 -0.00082 0.00032 -0.00838 -0.00808 1.83709 A79 1.93033 -0.00018 0.00011 -0.00203 -0.00193 1.92841 A80 1.92979 0.00045 -0.00018 0.00417 0.00397 1.93376 A81 1.90074 0.00042 -0.00022 0.00513 0.00491 1.90565 A82 1.92962 0.00042 -0.00017 0.00412 0.00393 1.93355 A83 1.89374 0.00045 -0.00001 0.00001 0.00004 1.89378 A84 1.89129 0.00039 -0.00016 0.00630 0.00598 1.89727 A85 1.99360 -0.00241 0.00086 -0.02485 -0.02387 1.96973 A86 1.90254 -0.00027 -0.00004 -0.00024 -0.00031 1.90223 A87 1.85926 0.00083 -0.00044 0.01130 0.01076 1.87002 A88 1.92156 0.00107 -0.00024 0.00807 0.00789 1.92946 A89 1.93724 -0.00027 0.00008 -0.00342 -0.00330 1.93394 A90 1.95206 0.00022 -0.00016 -0.00082 -0.00108 1.95098 A91 1.89844 0.00041 0.00035 -0.00360 -0.00324 1.89519 A92 1.82900 -0.00014 0.00002 -0.00213 -0.00207 1.82693 A93 1.91646 0.00063 -0.00050 0.01276 0.01225 1.92871 A94 1.93013 -0.00086 0.00017 -0.00235 -0.00216 1.92797 A95 1.93171 -0.00022 -0.00014 -0.00450 -0.00472 1.92699 A96 1.87523 0.00012 0.00000 0.00423 0.00432 1.87955 A97 1.96362 0.00036 0.00010 0.00005 0.00008 1.96370 A98 1.87581 0.00051 -0.00020 0.00808 0.00789 1.88370 A99 1.87641 -0.00041 0.00009 -0.00317 -0.00304 1.87337 A100 1.93963 -0.00035 0.00013 -0.00438 -0.00426 1.93537 A101 1.96066 -0.00049 0.00004 -0.00854 -0.00876 1.95189 A102 1.86001 0.00064 -0.00031 0.01224 0.01201 1.87202 A103 1.92413 -0.00092 0.00037 -0.01403 -0.01353 1.91060 A104 1.90617 -0.00018 0.00004 0.00293 0.00310 1.90927 A105 1.95316 0.00091 -0.00022 0.00613 0.00579 1.95895 A106 1.85413 0.00007 0.00007 0.00248 0.00253 1.85666 A107 1.90889 -0.00185 0.00054 -0.01702 -0.01650 1.89238 A108 1.89505 0.00180 -0.00048 0.01908 0.01872 1.91377 A109 1.92209 -0.00009 0.00005 -0.00362 -0.00394 1.91815 A110 1.89378 0.00023 -0.00030 0.00487 0.00431 1.89809 A111 1.93181 0.00008 0.00037 -0.01118 -0.01078 1.92103 A112 1.91161 -0.00015 -0.00021 0.00857 0.00847 1.92008 A113 1.94888 -0.00107 -0.00006 -0.00216 -0.00231 1.94657 A114 2.05635 -0.00190 -0.00001 -0.00297 -0.00298 2.05336 A115 1.85987 -0.00021 -0.00001 -0.00061 -0.00062 1.85926 A116 1.86910 0.00009 0.00004 0.00066 0.00069 1.86979 A117 1.94906 0.00122 -0.00039 0.00893 0.00847 1.95753 A118 2.16500 -0.00108 -0.00008 -0.00204 -0.00218 2.16282 A119 2.16696 -0.00013 0.00043 -0.00548 -0.00513 2.16183 A120 2.01307 0.00029 -0.00021 0.00443 0.00423 2.01729 A121 1.92749 -0.00025 0.00015 -0.00311 -0.00296 1.92453 A122 1.92258 -0.00005 0.00005 -0.00076 -0.00071 1.92187 A123 1.84066 -0.00053 0.00032 -0.00704 -0.00673 1.83393 A124 1.90549 0.00026 -0.00018 0.00371 0.00353 1.90902 A125 1.93582 0.00027 -0.00018 0.00350 0.00331 1.93913 A126 1.93132 0.00027 -0.00016 0.00335 0.00318 1.93451 A127 1.88632 0.00006 -0.00016 0.00590 0.00573 1.89205 A128 1.97540 0.00064 -0.00025 0.00603 0.00579 1.98118 A129 1.95401 0.00115 0.00009 0.00278 0.00288 1.95689 A130 1.83944 0.00004 0.00021 -0.00310 -0.00293 1.83651 A131 1.88066 -0.00017 -0.00010 0.00040 0.00026 1.88092 A132 1.92165 -0.00178 0.00020 -0.01214 -0.01194 1.90971 A133 1.94119 -0.00024 0.00005 -0.00310 -0.00307 1.93812 A134 1.92889 -0.00030 -0.00021 -0.00058 -0.00080 1.92809 A135 1.95070 0.00040 -0.00009 0.00380 0.00372 1.95442 A136 1.90879 0.00033 -0.00015 0.00143 0.00129 1.91008 A137 1.86374 0.00019 -0.00025 0.00609 0.00584 1.86958 A138 1.86783 -0.00036 0.00067 -0.00761 -0.00693 1.86091 A139 1.95875 -0.00024 0.00011 -0.00268 -0.00258 1.95617 A140 1.88218 0.00017 -0.00007 0.00128 0.00120 1.88338 A141 1.92556 -0.00016 0.00013 -0.00261 -0.00246 1.92309 A142 1.89447 0.00021 -0.00018 0.00593 0.00576 1.90022 A143 1.87169 0.00019 -0.00007 0.00074 0.00065 1.87234 A144 1.93151 -0.00017 0.00008 -0.00262 -0.00254 1.92897 A145 1.92043 0.00036 -0.00002 0.00433 0.00431 1.92474 A146 1.86157 0.00023 -0.00032 0.00498 0.00468 1.86625 A147 1.98041 -0.00044 0.00023 -0.00456 -0.00435 1.97606 A148 1.89450 -0.00025 0.00007 -0.00527 -0.00522 1.88928 A149 1.94935 -0.00006 -0.00018 0.00345 0.00329 1.95264 A150 1.85236 0.00016 0.00021 -0.00333 -0.00311 1.84925 A151 1.88634 0.00121 0.00037 0.00036 0.00075 1.88709 A152 1.92746 -0.00050 -0.00070 0.01191 0.01121 1.93867 A153 1.90988 -0.00051 0.00012 -0.00599 -0.00588 1.90400 A154 1.92367 -0.00086 0.00021 -0.00597 -0.00578 1.91789 A155 1.90584 0.00017 0.00010 -0.00155 -0.00146 1.90438 A156 1.91035 0.00050 -0.00009 0.00107 0.00099 1.91134 A157 2.00689 -0.00019 0.00015 -0.00529 -0.00516 2.00173 A158 1.84220 -0.00032 -0.00039 0.00336 0.00298 1.84518 A159 1.87193 0.00005 0.00010 -0.00084 -0.00074 1.87119 A160 1.89750 -0.00105 0.00022 -0.00764 -0.00742 1.89007 A161 1.98525 -0.00113 -0.00076 0.00729 0.00653 1.99179 A162 2.14867 0.00162 -0.00019 0.00680 0.00661 2.15528 A163 2.14925 -0.00049 0.00095 -0.01409 -0.01314 2.13611 A164 1.85056 0.00196 -0.00080 0.02169 0.02090 1.87146 D1 -0.00629 -0.00063 0.00044 -0.00026 0.00023 -0.00605 D2 -3.14099 -0.00038 0.00047 -0.00541 -0.00490 3.13729 D3 3.13480 0.00068 -0.00037 0.01400 0.01374 -3.13464 D4 0.00010 0.00093 -0.00034 0.00885 0.00861 0.00871 D5 0.27872 -0.00032 -0.00055 -0.01170 -0.01223 0.26649 D6 -2.86238 -0.00159 0.00024 -0.02550 -0.02513 -2.88751 D7 2.54618 0.00322 -0.00235 0.05303 0.05074 2.59692 D8 -0.55266 0.00102 0.00013 0.04003 0.04020 -0.51247 D9 -0.59588 0.00444 -0.00310 0.06628 0.06313 -0.53275 D10 2.58846 0.00224 -0.00063 0.05328 0.05260 2.64106 D11 1.72019 -0.00110 0.00099 -0.07176 -0.07082 1.64937 D12 -0.31835 -0.00102 0.00089 -0.07605 -0.07517 -0.39352 D13 -2.44502 -0.00011 0.00115 -0.07103 -0.06996 -2.51498 D14 -0.36230 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-0.00143 -0.00197 -0.50383 D212 1.11361 0.00026 0.00004 0.00989 0.00990 1.12351 D213 -1.02906 0.00054 0.00022 0.01320 0.01342 -1.01564 D214 -3.04179 0.00034 0.00023 0.00939 0.00961 -3.03218 D215 1.02863 -0.00111 -0.00003 -0.03888 -0.03892 0.98971 D216 -3.12804 -0.00105 -0.00019 -0.03641 -0.03659 3.11855 D217 -1.08540 -0.00074 -0.00016 -0.03549 -0.03565 -1.12104 D218 -0.51580 -0.00025 0.00007 0.00165 0.00174 -0.51406 D219 1.53582 -0.00022 -0.00003 0.00050 0.00049 1.53631 D220 -2.71414 -0.00013 0.00015 -0.00292 -0.00275 -2.71689 D221 1.56272 -0.00005 -0.00007 0.00549 0.00542 1.56814 D222 -2.66884 -0.00002 -0.00017 0.00433 0.00417 -2.66467 D223 -0.63562 0.00008 0.00001 0.00091 0.00093 -0.63469 D224 -2.63312 -0.00003 -0.00011 0.00604 0.00593 -2.62719 D225 -0.58150 -0.00001 -0.00021 0.00488 0.00468 -0.57682 D226 1.45173 0.00009 -0.00003 0.00146 0.00144 1.45317 D227 1.29524 0.00070 -0.00030 0.02570 0.02540 1.32064 D228 -2.84987 0.00043 -0.00013 0.02131 0.02118 -2.82869 D229 -0.78641 0.00071 -0.00034 0.02743 0.02709 -0.75932 D230 -1.02387 -0.00043 -0.00013 -0.01077 -0.01090 -1.03477 D231 1.05919 0.00021 0.00001 -0.00659 -0.00657 1.05261 D232 -3.12762 0.00021 0.00021 -0.01154 -0.01134 -3.13895 D233 -3.05495 -0.00076 0.00022 -0.01613 -0.01590 -3.07085 D234 -0.97190 -0.00012 0.00036 -0.01195 -0.01157 -0.98347 D235 1.12449 -0.00012 0.00056 -0.01690 -0.01634 1.10815 D236 1.19195 -0.00076 0.00002 -0.01082 -0.01079 1.18117 D237 -3.00818 -0.00013 0.00016 -0.00664 -0.00646 -3.01464 D238 -0.91179 -0.00013 0.00036 -0.01158 -0.01122 -0.92302 D239 0.97893 0.00055 0.00041 0.02075 0.02115 1.00007 D240 -1.20397 0.00045 0.00040 0.01574 0.01613 -1.18784 D241 3.01755 0.00069 0.00028 0.02223 0.02253 3.04008 D242 0.00508 -0.00022 0.00002 -0.00840 -0.00837 -0.00329 D243 -3.13180 -0.00021 0.00031 -0.00740 -0.00710 -3.13890 Item Value Threshold Converged? Maximum Force 0.024149 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 1.134008 0.001800 NO RMS Displacement 0.243714 0.001200 NO Predicted change in Energy=-4.718614D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:03:05 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 -6.752705 -0.019683 1.412820 2 6 0 -6.072453 -0.047035 -0.923246 3 6 0 -6.902727 1.261986 -1.122384 4 6 0 -8.046319 1.437294 -0.112895 5 6 0 -7.678175 0.933471 1.249671 6 1 0 -7.367807 1.172658 -2.119179 7 1 0 -8.242757 2.520846 -0.062400 8 1 0 -8.162082 1.341250 2.132328 9 1 0 -6.480637 -0.826428 -1.582025 10 8 0 -6.075573 -0.616368 0.381922 11 8 0 -4.740808 0.127557 -1.385624 12 8 0 -6.105475 2.421022 -1.032025 13 1 0 -5.327912 2.321197 -1.615408 14 8 0 -9.178445 0.741451 -0.655370 15 1 0 -9.882360 0.765026 0.011127 16 6 0 -6.402272 -0.520315 2.794537 17 8 0 -6.005872 -1.790038 3.011980 18 8 0 -6.507651 0.222350 3.749835 19 6 0 -5.953928 -2.840850 2.028572 20 1 0 -5.826802 -3.755289 2.617482 21 1 0 -6.888249 -2.898969 1.458459 22 1 0 -5.107929 -2.708405 1.348402 23 6 0 -2.431454 -0.446581 -0.953860 24 6 0 -0.843794 1.328963 -1.038995 25 6 0 -1.810408 2.176814 -0.159573 26 6 0 -3.269382 1.918053 -0.586828 27 6 0 -3.648393 0.418202 -0.504849 28 1 0 -1.886370 -0.826914 -0.077374 29 1 0 -1.609464 3.239454 -0.348661 30 1 0 -3.923302 2.486463 0.083984 31 1 0 -3.909465 0.163210 0.525544 32 1 0 -0.361931 1.939767 -1.813009 33 8 0 -1.544569 0.327968 -1.770711 34 8 0 0.134108 0.766997 -0.193635 35 8 0 -1.636055 1.998785 1.235032 36 1 0 -1.476220 1.059235 1.410318 37 8 0 -3.510334 2.441177 -1.892315 38 1 0 -3.120732 1.814035 -2.525678 39 6 0 -2.900951 -1.677799 -1.719748 40 8 0 -2.743706 -1.566527 -3.046121 41 8 0 -3.365537 -2.653961 -1.166205 42 6 0 -3.197711 -2.692904 -3.816083 43 1 0 -4.272455 -2.846758 -3.666905 44 1 0 -2.983193 -2.435275 -4.856842 45 1 0 -2.659592 -3.600947 -3.521396 46 6 0 2.518104 0.748611 -0.478018 47 6 0 3.445002 -1.008631 0.803044 48 6 0 2.673373 -1.927699 -0.182858 49 6 0 1.231551 -1.422836 -0.370519 50 6 0 1.193817 0.076423 -0.853975 51 1 0 3.287715 0.434898 -1.202274 52 1 0 2.625092 -2.932382 0.264539 53 1 0 0.758839 -2.061620 -1.127109 54 1 0 1.046307 0.116963 -1.939309 55 1 0 3.347223 -1.373263 1.833675 56 8 0 2.902685 0.307136 0.833051 57 8 0 4.800840 -0.974305 0.417809 58 8 0 3.274242 -1.973945 -1.463898 59 1 0 4.124727 -2.432498 -1.354144 60 8 0 0.501742 -1.618351 0.830939 61 1 0 0.703643 -0.868149 1.413571 62 6 0 2.445651 2.267682 -0.530239 63 8 0 3.299356 2.847153 0.335920 64 8 0 1.739101 2.885731 -1.298740 65 6 0 3.286834 4.289012 0.352092 66 1 0 3.606235 4.682295 -0.619507 67 1 0 2.279685 4.654358 0.578679 68 1 0 3.989341 4.570649 1.140967 69 6 0 7.038122 -1.750283 0.852621 70 6 0 7.415758 0.385026 -0.224677 71 6 0 6.705827 1.206303 0.884158 72 6 0 6.155633 0.307461 2.008225 73 6 0 5.788702 -1.078971 1.450993 74 1 0 7.566517 -2.281513 1.658212 75 1 0 5.868260 1.748663 0.419841 76 1 0 6.965590 0.180458 2.742364 77 1 0 5.395604 -1.708116 2.261735 78 1 0 6.715665 0.120307 -1.029026 79 8 0 7.990490 -0.819711 0.328417 80 8 0 8.457467 1.090496 -0.806240 81 1 0 9.053755 1.332935 -0.073754 82 8 0 7.621525 2.119079 1.482291 83 1 0 7.746652 2.850696 0.857834 84 8 0 5.083629 0.891057 2.711469 85 1 0 4.377895 1.104941 2.071901 86 6 0 6.677785 -2.783616 -0.235684 87 8 0 7.470779 -2.740166 -1.317070 88 8 0 5.764843 -3.574604 -0.131112 89 1 0 8.129950 -2.025931 -1.166386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1220896 0.0233230 0.0225219 Leave Link 202 at Sat Mar 29 10:03:05 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 7775.0386916154 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:03:05 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 695 695 700 707 719 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:03:08 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:03:08 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.002542 0.001089 -0.003064 Rot= 0.999999 -0.000332 -0.001107 -0.000240 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= -2856.85088700679 Leave Link 401 at Sat Mar 29 10:03:13 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= -2856.82103642519 DIIS: error= 5.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.82103642519 IErMin= 1 ErrMin= 5.47D-03 ErrMax= 5.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-02 BMatP= 6.72D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.382 Goal= None Shift= 0.000 GapD= 1.382 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.94D-04 MaxDP=3.11D-02 OVMax= 3.67D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.94D-04 CP: 9.99D-01 E= -2856.94176426516 Delta-E= -0.120727839972 Rises=F Damp=F DIIS: error= 6.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94176426516 IErMin= 2 ErrMin= 6.72D-04 ErrMax= 6.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 6.72D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 Coeff-Com: -0.578D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.574D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.89D-05 MaxDP=5.22D-03 DE=-1.21D-01 OVMax= 8.95D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.92D-05 CP: 9.99D-01 1.08D+00 E= -2856.94198907278 Delta-E= -0.000224807622 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94198907278 IErMin= 2 ErrMin= 6.72D-04 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 1.15D-03 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 Coeff-Com: -0.459D-01 0.629D+00 0.417D+00 Coeff-En: 0.000D+00 0.442D+00 0.558D+00 Coeff: -0.110D-01 0.487D+00 0.524D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=5.96D-03 DE=-2.25D-04 OVMax= 1.14D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.46D-05 CP: 9.99D-01 1.09D+00 3.19D-01 E= -2856.94293626374 Delta-E= -0.000947190960 Rises=F Damp=F DIIS: error= 6.84D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94293626374 IErMin= 2 ErrMin= 6.72D-04 ErrMax= 6.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 1.15D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.84D-03 Coeff-Com: -0.180D-01 0.211D+00 0.361D+00 0.446D+00 Coeff-En: 0.000D+00 0.000D+00 0.278D+00 0.722D+00 Coeff: -0.179D-01 0.210D+00 0.360D+00 0.448D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=3.52D-03 DE=-9.47D-04 OVMax= 5.70D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.10D-05 CP: 9.99D-01 1.09D+00 5.43D-01 5.52D-01 E= -2856.94335581761 Delta-E= -0.000419553871 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94335581761 IErMin= 5 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 5.78D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.507D-02 0.478D-01 0.179D+00 0.300D+00 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.506D-02 0.477D-01 0.179D+00 0.300D+00 0.479D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=7.78D-04 DE=-4.20D-04 OVMax= 1.06D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.94330091742 Delta-E= 0.000054900187 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94330091742 IErMin= 1 ErrMin= 6.40D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-06 BMatP= 8.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=7.78D-04 DE= 5.49D-05 OVMax= 6.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.94330483184 Delta-E= -0.000003914418 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94330483184 IErMin= 2 ErrMin= 5.89D-05 ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 8.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D+00 0.599D+00 Coeff: 0.401D+00 0.599D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=5.60D-04 DE=-3.91D-06 OVMax= 7.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.09D-06 CP: 1.00D+00 9.83D-01 E= -2856.94330575700 Delta-E= -0.000000925160 Rises=F Damp=F DIIS: error= 5.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94330575700 IErMin= 2 ErrMin= 5.89D-05 ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 4.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01 0.465D+00 0.517D+00 Coeff: 0.180D-01 0.465D+00 0.517D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=3.51D-04 DE=-9.25D-07 OVMax= 4.80D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.38D-07 CP: 1.00D+00 1.00D+00 5.32D-01 E= -2856.94330864365 Delta-E= -0.000002886645 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94330864365 IErMin= 4 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 3.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-02 0.280D+00 0.337D+00 0.388D+00 Coeff: -0.448D-02 0.280D+00 0.337D+00 0.388D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=5.92D-05 DE=-2.89D-06 OVMax= 1.05D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.00D+00 5.49D-01 4.53D-01 E= -2856.94330880894 Delta-E= -0.000000165292 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94330880894 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-02 0.119D+00 0.146D+00 0.196D+00 0.542D+00 Coeff: -0.316D-02 0.119D+00 0.146D+00 0.196D+00 0.542D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=9.09D-06 DE=-1.65D-07 OVMax= 1.23D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.38D-08 CP: 1.00D+00 1.00D+00 5.47D-01 4.60D-01 7.72D-01 E= -2856.94330881165 Delta-E= -0.000000002708 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94330881165 IErMin= 6 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 3.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.336D-01 0.416D-01 0.610D-01 0.258D+00 0.607D+00 Coeff: -0.111D-02 0.336D-01 0.416D-01 0.610D-01 0.258D+00 0.607D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=2.61D-06 DE=-2.71D-09 OVMax= 4.65D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.00D+00 5.47D-01 4.62D-01 8.08D-01 CP: 8.49D-01 E= -2856.94330881198 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94330881198 IErMin= 7 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-11 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.151D-02 0.219D-02 0.593D-02 0.697D-01 0.361D+00 Coeff-Com: 0.560D+00 Coeff: -0.179D-03 0.151D-02 0.219D-02 0.593D-02 0.697D-01 0.361D+00 Coeff: 0.560D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.28D-06 DE=-3.37D-10 OVMax= 2.22D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.74D-09 CP: 1.00D+00 1.00D+00 5.48D-01 4.64D-01 8.21D-01 CP: 9.00D-01 6.91D-01 E= -2856.94330881162 Delta-E= 0.000000000367 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.94330881198 IErMin= 8 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 6.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-04-0.457D-02-0.546D-02-0.625D-02 0.156D-02 0.130D+00 Coeff-Com: 0.356D+00 0.529D+00 Coeff: 0.673D-04-0.457D-02-0.546D-02-0.625D-02 0.156D-02 0.130D+00 Coeff: 0.356D+00 0.529D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=5.22D-07 DE= 3.67D-10 OVMax= 1.05D-06 SCF Done: E(RB3LYP) = -2856.94330881 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0087 KE= 2.832294467580D+03 PE=-2.224285741683D+04 EE= 8.778580948826D+03 Leave Link 502 at Sat Mar 29 10:06:38 2014, MaxMem= 1048576000 cpu: 1629.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:06:39 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 Sat Mar 29 10:06:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:07:35 2014, MaxMem= 1048576000 cpu: 444.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.10622181D+00 2.14152184D-01-1.17119849D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001484985 -0.001874374 0.000559576 2 6 -0.004800666 -0.002841912 -0.004414361 3 6 0.001826387 0.002820117 -0.000845166 4 6 -0.000230855 0.001163691 -0.001842691 5 6 0.000857649 0.001215397 0.002023726 6 1 0.001626116 0.001086879 0.001509981 7 1 -0.000164372 -0.002604470 -0.000985449 8 1 0.001602362 -0.000468929 -0.000695589 9 1 0.000624052 0.002289492 0.002914024 10 8 0.005525355 0.001995666 0.002415499 11 8 0.000894975 -0.003567890 0.000465234 12 8 -0.005123873 -0.001969881 0.003857182 13 1 0.001115713 0.001577329 -0.002652524 14 8 -0.000202962 -0.000867873 -0.000333865 15 1 -0.000371194 -0.000592365 0.000315877 16 6 -0.002128969 0.002619719 0.004552413 17 8 0.002899837 0.000648188 -0.001346292 18 8 -0.000457411 -0.002347927 -0.004199803 19 6 -0.001161924 -0.000000403 -0.000723327 20 1 -0.000318048 0.001829849 -0.001753335 21 1 0.001812047 0.000180752 0.000240502 22 1 -0.001496883 -0.000518196 0.000384740 23 6 0.000055310 -0.000389817 -0.000042552 24 6 0.001431939 0.001854554 -0.002956683 25 6 0.001120339 0.003891998 -0.000827020 26 6 -0.000157350 0.002488869 0.006409381 27 6 -0.001920769 -0.000270341 0.001356467 28 1 -0.000963248 0.001103364 -0.001909594 29 1 0.000251789 -0.002932782 0.000497608 30 1 0.002255464 -0.001282920 -0.002370813 31 1 -0.000756650 -0.000926986 -0.001759930 32 1 -0.002488549 -0.002329657 0.002932464 33 8 -0.001146273 -0.000391174 0.000405824 34 8 -0.003100436 -0.001386112 0.000126877 35 8 -0.003344233 -0.001406826 0.000784033 36 1 0.002577453 0.000053777 0.000083410 37 8 0.002193492 -0.000017916 -0.001939382 38 1 0.000250150 -0.000302550 -0.000861976 39 6 -0.001121023 -0.006230083 -0.000812635 40 8 0.000282532 0.001697411 0.001555635 41 8 0.000440450 0.004257645 0.000535498 42 6 -0.000349124 -0.000876396 -0.000823178 43 1 0.001881767 0.000020309 -0.000417945 44 1 -0.000592744 -0.000851780 0.002089518 45 1 -0.001136543 0.001501185 -0.000632283 46 6 0.004318918 -0.000419121 -0.001561163 47 6 0.000486221 -0.001394073 0.002240089 48 6 -0.000755128 -0.001969050 -0.001582040 49 6 -0.001273144 -0.000936252 -0.002419484 50 6 -0.000183559 -0.001502779 -0.002801939 51 1 -0.001836192 0.001299810 0.001330390 52 1 -0.000088577 0.002023500 -0.001239141 53 1 0.000197201 0.002186544 0.002386841 54 1 0.001317937 -0.000982172 0.002329213 55 1 0.000707274 0.001252722 -0.002520196 56 8 0.000935187 0.001155152 0.000253081 57 8 -0.000900430 0.000516161 0.001760010 58 8 -0.000067012 0.000079066 0.000076776 59 1 0.000902292 -0.000343969 -0.000084748 60 8 -0.000273442 0.001227655 0.001329652 61 1 -0.000829833 0.000704118 -0.000036664 62 6 -0.000257723 0.004163347 0.002406691 63 8 -0.001384599 -0.002247649 -0.001180828 64 8 0.003961074 -0.001632210 0.000234805 65 6 0.000276123 0.001370453 0.000349664 66 1 -0.000609255 -0.000346312 0.001810830 67 1 0.001882339 -0.000454045 -0.000416009 68 1 -0.001620649 -0.000120678 -0.001903670 69 6 0.002105892 -0.001749323 0.000088344 70 6 0.000999584 0.000490966 -0.002698225 71 6 -0.000979542 0.000429038 -0.000059686 72 6 0.000790087 -0.000646983 0.000920345 73 6 -0.000986504 -0.001092251 0.001736637 74 1 -0.001590876 0.000664841 -0.002132349 75 1 0.001324516 -0.000839447 0.000758132 76 1 -0.001830507 -0.000157327 -0.002113029 77 1 0.001151837 0.001368467 -0.001682453 78 1 0.001198462 0.000654064 0.001640174 79 8 -0.000248976 0.000512300 0.001674077 80 8 -0.000852786 -0.001248375 -0.001310624 81 1 -0.000998053 0.000705053 0.000810346 82 8 0.001174657 -0.000409098 -0.000287533 83 1 -0.000757027 0.000969075 0.000504455 84 8 -0.000345945 0.000989765 -0.000204929 85 1 -0.001024593 -0.000335509 -0.000010973 86 6 -0.001480096 -0.003210403 -0.002049959 87 8 -0.000505564 0.000592962 0.001588492 88 8 0.002413045 0.002261381 -0.000025436 89 1 -0.000968731 -0.000626052 0.001222956 ------------------------------------------------------------------- Cartesian Forces: Max 0.006409381 RMS 0.001768206 Leave Link 716 at Sat Mar 29 10:07:35 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 0.012783126 RMS 0.001765093 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 = .17651D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 7 DE= -3.50D-03 DEPred=-4.72D-03 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 4.2426D-01 1.5381D+00 Trust test= 7.41D-01 RLast= 5.13D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00323 0.00335 0.00356 0.00442 Eigenvalues --- 0.00465 0.00506 0.00528 0.00608 0.00651 Eigenvalues --- 0.00952 0.00988 0.01022 0.01030 0.01066 Eigenvalues --- 0.01264 0.01276 0.01293 0.01312 0.01326 Eigenvalues --- 0.01348 0.01379 0.01399 0.01438 0.01454 Eigenvalues --- 0.01456 0.01469 0.01471 0.01500 0.01518 Eigenvalues --- 0.01521 0.01524 0.01543 0.01575 0.01622 Eigenvalues --- 0.01685 0.01727 0.01891 0.02163 0.02203 Eigenvalues --- 0.02247 0.02261 0.02353 0.02675 0.03032 Eigenvalues --- 0.03069 0.03190 0.03440 0.03596 0.03719 Eigenvalues --- 0.03987 0.04349 0.04497 0.04529 0.04596 Eigenvalues --- 0.04620 0.04649 0.04718 0.04796 0.04830 Eigenvalues --- 0.04834 0.04887 0.04938 0.04948 0.05030 Eigenvalues --- 0.05188 0.05197 0.05210 0.05394 0.05433 Eigenvalues --- 0.05591 0.05636 0.05924 0.05943 0.06057 Eigenvalues --- 0.06144 0.06330 0.06375 0.06512 0.06569 Eigenvalues --- 0.06665 0.06745 0.06798 0.06939 0.06973 Eigenvalues --- 0.07032 0.07142 0.07208 0.07368 0.07559 Eigenvalues --- 0.07924 0.08166 0.08309 0.08656 0.09227 Eigenvalues --- 0.09260 0.09718 0.09981 0.10089 0.10234 Eigenvalues --- 0.10264 0.10668 0.10703 0.10728 0.10788 Eigenvalues --- 0.11019 0.11240 0.12374 0.12432 0.12790 Eigenvalues --- 0.13019 0.15096 0.15373 0.15797 0.15925 Eigenvalues --- 0.15980 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 --- 0.16007 0.16026 0.16185 0.16321 0.16395 Eigenvalues --- 0.16887 0.16974 0.17147 0.17528 0.17776 Eigenvalues --- 0.17903 0.18559 0.19297 0.19364 0.19703 Eigenvalues --- 0.19938 0.20122 0.20245 0.20687 0.20865 Eigenvalues --- 0.21181 0.21361 0.22992 0.24004 0.24734 Eigenvalues --- 0.24891 0.24989 0.24997 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25637 0.25987 0.26120 0.26227 0.26325 Eigenvalues --- 0.26570 0.26877 0.27075 0.27486 0.27715 Eigenvalues --- 0.27819 0.27938 0.27972 0.28167 0.28355 Eigenvalues --- 0.28395 0.30104 0.30284 0.30432 0.30498 Eigenvalues --- 0.30520 0.30576 0.30631 0.30702 0.30761 Eigenvalues --- 0.30789 0.30828 0.30866 0.30889 0.31034 Eigenvalues --- 0.31107 0.31133 0.31157 0.31215 0.31362 Eigenvalues --- 0.31508 0.31597 0.31701 0.31778 0.31841 Eigenvalues --- 0.31933 0.31940 0.31945 0.31949 0.31975 Eigenvalues --- 0.32632 0.33526 0.33563 0.34611 0.37983 Eigenvalues --- 0.38275 0.38576 0.39582 0.40739 0.40785 Eigenvalues --- 0.40944 0.41096 0.41162 0.41327 0.41409 Eigenvalues --- 0.41570 0.41670 0.41728 0.42152 0.42769 Eigenvalues --- 0.42851 0.43127 0.43440 0.43537 0.43648 Eigenvalues --- 0.44149 0.44452 0.45012 0.45409 0.46425 Eigenvalues --- 0.46922 0.50925 0.52284 0.52596 0.52867 Eigenvalues --- 0.53141 0.53203 0.53263 0.53376 0.53721 Eigenvalues --- 0.53751 0.53934 0.54141 0.54410 0.54459 Eigenvalues --- 0.54944 0.71002 0.89507 0.89978 0.90091 Eigenvalues --- 0.90398 RFO step: Lambda=-7.26633189D-03 EMin= 3.00400160D-03 Quartic linear search produced a step of -0.08441. Iteration 1 RMS(Cart)= 0.15577208 RMS(Int)= 0.00462687 Iteration 2 RMS(Cart)= 0.01131131 RMS(Int)= 0.00010993 Iteration 3 RMS(Cart)= 0.00006633 RMS(Int)= 0.00010700 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010700 ITry= 1 IFail=0 DXMaxC= 1.09D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52942 -0.00191 -0.00010 -0.00175 -0.00154 2.52788 R2 2.58919 -0.00242 -0.00014 -0.00181 -0.00167 2.58753 R3 2.85504 -0.00359 0.00083 -0.01171 -0.01088 2.84416 R4 2.95339 0.00221 0.00086 -0.00364 -0.00306 2.95032 R5 2.07703 -0.00360 -0.00144 0.00257 0.00113 2.07816 R6 2.69086 -0.00150 -0.00003 -0.00007 -0.00008 2.69078 R7 2.68418 -0.00069 -0.00069 0.00472 0.00403 2.68821 R8 2.90158 0.00002 -0.00029 0.00137 0.00081 2.90239 R9 2.08546 -0.00214 -0.00106 0.00286 0.00181 2.08726 R10 2.66387 -0.00252 0.00024 -0.00565 -0.00541 2.65846 R11 2.83204 0.00164 0.00032 0.00034 0.00070 2.83273 R12 2.08318 -0.00258 -0.00106 0.00199 0.00093 2.08411 R13 2.71239 0.00117 0.00045 -0.00130 -0.00085 2.71154 R14 2.05236 -0.00146 -0.00044 -0.00010 -0.00053 2.05183 R15 2.70806 -0.00025 -0.00030 0.00271 0.00240 2.71046 R16 1.84663 0.00231 0.00004 0.00286 0.00290 1.84952 R17 1.83242 0.00047 0.00010 0.00013 0.00023 1.83265 R18 2.54700 -0.00203 0.00002 -0.00187 -0.00184 2.54516 R19 2.29526 -0.00470 -0.00076 0.00207 0.00131 2.29657 R20 2.72147 0.00012 0.00022 0.00034 0.00056 2.72203 R21 2.06938 -0.00251 -0.00077 -0.00007 -0.00084 2.06854 R22 2.07127 -0.00168 -0.00070 0.00106 0.00036 2.07163 R23 2.06654 -0.00146 -0.00101 0.00312 0.00211 2.06865 R24 2.94604 -0.00193 0.00040 -0.00772 -0.00731 2.93873 R25 2.07870 -0.00238 -0.00094 0.00095 0.00001 2.07870 R26 2.70814 -0.00077 0.00006 -0.00118 -0.00113 2.70701 R27 2.88015 -0.00017 0.00052 -0.00481 -0.00429 2.87586 R28 2.94372 -0.00044 0.00013 0.00002 0.00015 2.94387 R29 2.07386 -0.00446 -0.00136 0.00028 -0.00108 2.07277 R30 2.69144 0.00082 -0.00007 0.00382 0.00377 2.69521 R31 2.66360 -0.00081 -0.00005 -0.00081 -0.00086 2.66274 R32 2.91417 -0.00068 -0.00021 0.00046 0.00023 2.91440 R33 2.07469 -0.00288 -0.00112 0.00167 0.00054 2.07523 R34 2.67716 0.00093 0.00032 -0.00065 -0.00033 2.67683 R35 2.92750 0.00202 0.00020 0.00198 0.00218 2.92968 R36 2.07068 -0.00346 -0.00122 0.00105 -0.00016 2.07052 R37 2.69643 0.00204 0.00031 0.00105 0.00136 2.69779 R38 2.06568 -0.00126 -0.00060 0.00051 -0.00009 2.06559 R39 2.69637 0.00153 -0.00027 0.00537 0.00511 2.70148 R40 1.83121 0.00039 0.00009 -0.00013 -0.00004 1.83117 R41 1.83823 0.00086 0.00007 0.00075 0.00082 1.83905 R42 2.53278 -0.00164 -0.00032 -0.00080 -0.00112 2.53166 R43 2.29518 -0.00334 -0.00064 0.00196 0.00132 2.29649 R44 2.71732 0.00012 0.00008 -0.00004 0.00004 2.71736 R45 2.07095 -0.00190 -0.00062 -0.00001 -0.00063 2.07033 R46 2.06627 -0.00231 -0.00075 -0.00002 -0.00077 2.06550 R47 2.07092 -0.00197 -0.00063 -0.00002 -0.00065 2.07026 R48 2.89499 0.00538 0.00050 0.00772 0.00822 2.90321 R49 2.08322 -0.00253 -0.00089 0.00044 -0.00045 2.08277 R50 2.71339 -0.00075 -0.00021 0.00092 0.00072 2.71411 R51 2.87558 0.00059 0.00066 -0.00428 -0.00362 2.87196 R52 2.93492 0.00018 -0.00021 0.00402 0.00382 2.93874 R53 2.07416 -0.00284 -0.00103 0.00121 0.00018 2.07433 R54 2.68996 -0.00030 -0.00037 0.00496 0.00462 2.69458 R55 2.66437 -0.00227 -0.00013 -0.00227 -0.00240 2.66197 R56 2.90855 -0.00028 0.00005 -0.00199 -0.00197 2.90659 R57 2.08032 -0.00235 -0.00095 0.00164 0.00069 2.08101 R58 2.67531 0.00037 0.00018 -0.00092 -0.00073 2.67458 R59 2.97770 -0.00301 0.00007 -0.00652 -0.00648 2.97122 R60 2.07348 -0.00301 -0.00109 0.00111 0.00002 2.07350 R61 2.68205 0.00140 0.00037 -0.00055 -0.00018 2.68187 R62 2.07126 -0.00252 -0.00084 0.00019 -0.00066 2.07060 R63 2.70851 -0.00209 -0.00026 -0.00047 -0.00074 2.70777 R64 1.83765 0.00094 0.00000 0.00145 0.00145 1.83910 R65 1.83511 0.00035 0.00008 -0.00001 0.00007 1.83518 R66 2.54576 -0.00257 -0.00015 -0.00316 -0.00332 2.54244 R67 2.29257 -0.00329 -0.00065 0.00200 0.00135 2.29391 R68 2.72499 0.00045 0.00009 0.00066 0.00075 2.72574 R69 2.07069 -0.00190 -0.00063 0.00004 -0.00059 2.07010 R70 2.06937 -0.00197 -0.00064 -0.00004 -0.00068 2.06870 R71 2.06591 -0.00245 -0.00079 0.00009 -0.00071 2.06520 R72 2.90905 0.00054 -0.00007 0.00222 0.00214 2.91118 R73 2.07903 -0.00265 -0.00101 0.00129 0.00028 2.07930 R74 2.70420 0.00096 0.00044 -0.00183 -0.00140 2.70280 R75 2.91657 0.00025 0.00049 -0.00306 -0.00257 2.91400 R76 2.93243 0.00058 0.00044 -0.00192 -0.00147 2.93096 R77 2.07628 -0.00212 -0.00087 0.00140 0.00053 2.07681 R78 2.73039 0.00124 -0.00003 0.00332 0.00329 2.73368 R79 2.61921 -0.00146 -0.00003 -0.00232 -0.00235 2.61685 R80 2.91175 -0.00031 -0.00020 0.00200 0.00181 2.91355 R81 2.07978 -0.00174 -0.00080 0.00150 0.00070 2.08048 R82 2.69207 0.00072 0.00011 0.00071 0.00082 2.69288 R83 2.90756 -0.00120 -0.00026 -0.00036 -0.00062 2.90695 R84 2.07966 -0.00274 -0.00104 0.00134 0.00030 2.07996 R85 2.66199 0.00121 0.00044 -0.00183 -0.00140 2.66059 R86 2.07668 -0.00244 -0.00093 0.00128 0.00035 2.07703 R87 1.84272 0.00017 0.00015 -0.00105 -0.00090 1.84183 R88 1.83300 0.00031 0.00009 -0.00014 -0.00005 1.83295 R89 1.84464 0.00068 0.00009 0.00037 0.00047 1.84511 R90 2.53542 -0.00314 -0.00047 -0.00060 -0.00107 2.53435 R91 2.29122 -0.00330 -0.00072 0.00269 0.00197 2.29319 R92 1.85861 -0.00092 -0.00001 -0.00042 -0.00043 1.85819 A1 2.16531 0.00018 -0.00056 0.00343 0.00275 2.16806 A2 2.10344 0.00423 -0.00087 0.01367 0.01287 2.11631 A3 2.01437 -0.00443 0.00143 -0.01710 -0.01561 1.99876 A4 1.89681 -0.00223 0.00014 -0.00801 -0.00772 1.88909 A5 2.03814 -0.00049 0.00009 -0.00433 -0.00504 2.03310 A6 1.93224 0.01278 0.00080 0.02736 0.02841 1.96065 A7 1.83904 0.00177 0.00029 0.00047 0.00088 1.83992 A8 1.81339 -0.00272 -0.00062 0.00100 0.00025 1.81363 A9 1.92791 -0.00991 -0.00080 -0.01734 -0.01773 1.91018 A10 1.99054 -0.00210 0.00079 -0.02083 -0.02105 1.96950 A11 1.84541 -0.00064 -0.00027 0.00102 0.00093 1.84634 A12 1.96064 0.00508 0.00004 0.02187 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-0.00033 -0.00034 -0.00554 -0.00588 -0.90265 D87 1.11189 0.00010 -0.00033 0.00163 0.00130 1.11319 D88 0.99496 0.00061 -0.00020 0.02048 0.02028 1.01525 D89 3.08995 0.00066 -0.00100 0.03415 0.03314 3.12310 D90 -1.18477 0.00079 -0.00040 0.03439 0.03396 -1.15081 D91 3.04287 0.00019 -0.00046 0.02126 0.02080 3.06366 D92 -1.14533 0.00023 -0.00127 0.03493 0.03366 -1.11167 D93 0.86313 0.00036 -0.00067 0.03517 0.03447 0.89760 D94 -1.23530 0.00054 -0.00069 0.02980 0.02912 -1.20619 D95 0.85968 0.00058 -0.00150 0.04347 0.04198 0.90166 D96 2.86814 0.00072 -0.00090 0.04371 0.04279 2.91094 D97 -0.70180 0.00175 -0.00460 0.09120 0.08663 -0.61517 D98 1.48624 0.00104 -0.00425 0.07928 0.07501 1.56125 D99 -2.77964 0.00160 -0.00473 0.08825 0.08352 -2.69611 D100 -2.72537 0.00088 -0.00275 0.00202 -0.00066 -2.72603 D101 -0.65756 -0.00032 -0.00229 -0.00172 -0.00400 -0.66156 D102 1.42952 -0.00066 -0.00187 -0.01279 -0.01473 1.41480 D103 1.47258 0.00081 -0.00186 -0.01027 -0.01205 1.46052 D104 -2.74280 -0.00039 -0.00139 -0.01401 -0.01539 -2.75820 D105 -0.65572 -0.00073 -0.00098 -0.02507 -0.02612 -0.68184 D106 -0.55172 -0.00050 -0.00243 -0.01693 -0.01930 -0.57102 D107 1.51608 -0.00170 -0.00196 -0.02067 -0.02264 1.49345 D108 -2.68002 -0.00204 -0.00155 -0.03174 -0.03336 -2.71338 D109 1.35360 -0.00006 0.00023 -0.00751 -0.00729 1.34630 D110 -0.83663 0.00038 0.00023 0.00624 0.00647 -0.83015 D111 -2.89586 -0.00038 0.00020 -0.00440 -0.00420 -2.90006 D112 2.10486 0.00303 0.00182 0.07193 0.07382 2.17868 D113 -2.10827 0.00327 0.00127 0.06843 0.06964 -2.03862 D114 0.00441 0.00056 -0.00039 0.06714 0.06673 0.07114 D115 -3.12033 0.00045 0.00053 0.00933 0.00987 -3.11047 D116 0.02413 -0.00036 -0.00104 -0.00193 -0.00298 0.02115 D117 1.06635 -0.00004 -0.00022 0.00237 0.00215 1.06850 D118 -3.13028 0.00003 -0.00008 0.00155 0.00147 -3.12881 D119 -1.04213 0.00009 0.00002 0.00114 0.00116 -1.04098 D120 -2.84330 -0.00281 -0.00443 0.01003 0.00559 -2.83772 D121 1.35993 0.00072 -0.00312 0.02081 0.01768 1.37761 D122 -0.74464 0.00054 -0.00256 0.01814 0.01558 -0.72906 D123 1.37343 -0.00286 -0.00417 0.01398 0.00981 1.38324 D124 -0.70652 0.00067 -0.00286 0.02476 0.02191 -0.68461 D125 -2.81109 0.00049 -0.00231 0.02209 0.01980 -2.79129 D126 -0.77364 -0.00236 -0.00432 0.01031 0.00598 -0.76766 D127 -2.85359 0.00116 -0.00301 0.02108 0.01807 -2.83552 D128 1.32502 0.00098 -0.00246 0.01842 0.01596 1.34099 D129 1.34284 -0.00157 0.00082 -0.00354 -0.00277 1.34008 D130 -0.71826 -0.00060 0.00110 -0.00291 -0.00182 -0.72009 D131 -2.76924 0.00230 0.00257 -0.00221 0.00034 -2.76889 D132 2.63884 -0.00066 0.00404 -0.05176 -0.04775 2.59110 D133 -0.54938 -0.00195 0.00222 -0.08226 -0.08005 -0.62943 D134 -1.56089 0.00049 0.00463 -0.05077 -0.04616 -1.60705 D135 1.53408 -0.00081 0.00280 -0.08128 -0.07847 1.45561 D136 0.50979 -0.00054 0.00376 -0.05400 -0.05023 0.45956 D137 -2.67843 -0.00184 0.00194 -0.08451 -0.08254 -2.76097 D138 1.58922 -0.00021 0.00020 -0.00331 -0.00309 1.58612 D139 -0.46343 0.00011 0.00100 -0.00608 -0.00509 -0.46851 D140 -2.60146 0.00029 0.00080 -0.00433 -0.00353 -2.60499 D141 -0.44132 -0.00038 -0.00025 -0.00094 -0.00116 -0.44248 D142 -2.49396 -0.00007 0.00054 -0.00371 -0.00315 -2.49711 D143 1.65119 0.00012 0.00035 -0.00196 -0.00160 1.64959 D144 -2.57261 0.00013 -0.00073 0.00627 0.00557 -2.56705 D145 1.65793 0.00045 0.00007 0.00350 0.00358 1.66150 D146 -0.48011 0.00063 -0.00013 0.00525 0.00513 -0.47498 D147 -0.68866 -0.00022 0.00082 -0.01040 -0.00955 -0.69821 D148 -2.78316 -0.00065 0.00033 -0.01004 -0.00968 -2.79283 D149 1.42372 0.00061 0.00136 -0.01484 -0.01346 1.41026 D150 -2.38216 -0.00053 -0.00037 -0.01237 -0.01276 -2.39492 D151 -0.25760 0.00006 -0.00050 -0.00678 -0.00726 -0.26486 D152 1.75578 -0.00143 -0.00078 -0.00833 -0.00910 1.74668 D153 0.97795 0.00004 -0.00205 0.02698 0.02491 1.00286 D154 3.07126 0.00013 -0.00259 0.03393 0.03131 3.10257 D155 -1.20436 0.00108 -0.00281 0.04173 0.03891 -1.16545 D156 3.02804 -0.00019 -0.00265 0.02885 0.02618 3.05421 D157 -1.16184 -0.00010 -0.00319 0.03580 0.03258 -1.12926 D158 0.84572 0.00085 -0.00342 0.04360 0.04018 0.88590 D159 -1.16816 -0.00009 -0.00245 0.02837 0.02592 -1.14223 D160 0.92515 0.00000 -0.00299 0.03532 0.03233 0.95748 D161 2.93272 0.00095 -0.00321 0.04312 0.03992 2.97264 D162 1.18161 0.00005 0.00025 -0.00542 -0.00514 1.17647 D163 -2.97829 -0.00024 0.00092 -0.01270 -0.01182 -2.99011 D164 -0.92466 0.00003 0.00047 -0.00765 -0.00719 -0.93184 D165 -2.44936 -0.00235 0.00297 -0.03652 -0.03356 -2.48292 D166 -0.38284 -0.00034 0.00353 -0.03834 -0.03481 -0.41765 D167 1.72231 -0.00032 0.00398 -0.03706 -0.03310 1.68922 D168 1.76249 -0.00213 0.00394 -0.04986 -0.04591 1.71658 D169 -2.45417 -0.00013 0.00450 -0.05169 -0.04717 -2.50134 D170 -0.34901 -0.00010 0.00496 -0.05041 -0.04545 -0.39447 D171 -0.29410 -0.00118 0.00467 -0.05174 -0.04707 -0.34116 D172 1.77242 0.00082 0.00523 -0.05356 -0.04832 1.72411 D173 -2.40560 0.00085 0.00568 -0.05228 -0.04661 -2.45221 D174 1.44539 0.00064 -0.00192 0.03370 0.03173 1.47712 D175 -0.73283 0.00006 -0.00339 0.04900 0.04567 -0.68716 D176 -2.82040 0.00107 -0.00266 0.04769 0.04503 -2.77538 D177 2.62435 0.00067 -0.00195 0.03665 0.03471 2.65907 D178 -1.55316 0.00129 -0.00197 0.03727 0.03528 -1.51788 D179 0.55535 0.00023 -0.00234 0.03540 0.03306 0.58841 D180 -3.13661 -0.00062 -0.00063 -0.01812 -0.01876 3.12781 D181 0.05158 0.00067 0.00121 0.01247 0.01370 0.06528 D182 -1.10427 0.00012 -0.00006 0.00284 0.00278 -1.10149 D183 1.00396 -0.00001 -0.00023 0.00343 0.00320 1.00716 D184 3.08801 0.00005 -0.00019 0.00346 0.00328 3.09129 D185 -2.65217 -0.00073 -0.00213 0.01786 0.01572 -2.63645 D186 1.51244 0.00066 -0.00123 0.01719 0.01595 1.52839 D187 -0.58341 0.00026 -0.00151 0.01716 0.01565 -0.56776 D188 1.59725 -0.00060 -0.00184 0.01658 0.01474 1.61199 D189 -0.52132 0.00079 -0.00094 0.01591 0.01497 -0.50635 D190 -2.61717 0.00039 -0.00121 0.01588 0.01467 -2.60250 D191 -0.57791 -0.00109 -0.00262 0.01816 0.01554 -0.56237 D192 -2.69648 0.00030 -0.00171 0.01749 0.01578 -2.68071 D193 1.49085 -0.00010 -0.00199 0.01746 0.01547 1.50633 D194 -0.56351 -0.00099 0.00086 -0.01932 -0.01846 -0.58198 D195 -2.62959 -0.00044 0.00155 -0.02147 -0.01992 -2.64951 D196 1.63687 -0.00014 0.00097 -0.01458 -0.01362 1.62326 D197 2.40266 0.00017 0.00004 0.01738 0.01741 2.42007 D198 -0.74500 0.00004 0.00016 0.00660 0.00674 -0.73825 D199 -1.79972 0.00006 -0.00071 0.02072 0.02001 -1.77971 D200 1.33581 -0.00008 -0.00059 0.00995 0.00934 1.34515 D201 0.18844 0.00055 0.00009 0.01597 0.01608 0.20453 D202 -2.95921 0.00041 0.00020 0.00519 0.00541 -2.95380 D203 1.60665 -0.00014 0.00061 -0.01046 -0.00984 1.59680 D204 -0.48542 0.00007 0.00115 -0.01283 -0.01167 -0.49710 D205 -2.59296 -0.00006 0.00083 -0.01108 -0.01025 -2.60321 D206 -0.51602 0.00025 0.00053 -0.00484 -0.00430 -0.52032 D207 -2.60809 0.00046 0.00107 -0.00721 -0.00613 -2.61422 D208 1.56756 0.00033 0.00074 -0.00546 -0.00471 1.56285 D209 -2.58742 -0.00051 -0.00005 -0.00619 -0.00623 -2.59365 D210 1.60370 -0.00030 0.00049 -0.00855 -0.00806 1.59564 D211 -0.50383 -0.00043 0.00017 -0.00681 -0.00664 -0.51047 D212 1.12351 0.00032 -0.00084 0.01482 0.01397 1.13748 D213 -1.01564 0.00040 -0.00113 0.02106 0.01992 -0.99572 D214 -3.03218 0.00034 -0.00081 0.01654 0.01572 -3.01646 D215 0.98971 -0.00072 0.00329 -0.05228 -0.04899 0.94071 D216 3.11855 -0.00075 0.00309 -0.05115 -0.04807 3.07049 D217 -1.12104 -0.00068 0.00301 -0.04931 -0.04629 -1.16734 D218 -0.51406 0.00003 -0.00015 0.00056 0.00042 -0.51364 D219 1.53631 -0.00009 -0.00004 -0.00271 -0.00275 1.53356 D220 -2.71689 0.00022 0.00023 -0.00225 -0.00201 -2.71890 D221 1.56814 0.00005 -0.00046 0.00302 0.00257 1.57072 D222 -2.66467 -0.00007 -0.00035 -0.00025 -0.00060 -2.66527 D223 -0.63469 0.00025 -0.00008 0.00022 0.00014 -0.63455 D224 -2.62719 -0.00020 -0.00050 0.00147 0.00097 -2.62621 D225 -0.57682 -0.00032 -0.00039 -0.00180 -0.00220 -0.57902 D226 1.45317 -0.00001 -0.00012 -0.00134 -0.00146 1.45171 D227 1.32064 0.00081 -0.00214 0.04303 0.04089 1.36153 D228 -2.82869 0.00089 -0.00179 0.04112 0.03932 -2.78936 D229 -0.75932 0.00052 -0.00229 0.04220 0.03992 -0.71941 D230 -1.03477 -0.00076 0.00092 -0.01146 -0.01055 -1.04532 D231 1.05261 0.00004 0.00055 -0.00592 -0.00538 1.04724 D232 -3.13895 0.00013 0.00096 -0.00684 -0.00589 3.13834 D233 -3.07085 -0.00058 0.00134 -0.01237 -0.01102 -3.08187 D234 -0.98347 0.00022 0.00098 -0.00683 -0.00585 -0.98932 D235 1.10815 0.00031 0.00138 -0.00774 -0.00636 1.10179 D236 1.18117 -0.00081 0.00091 -0.01142 -0.01051 1.17066 D237 -3.01464 -0.00002 0.00055 -0.00588 -0.00534 -3.01998 D238 -0.92302 0.00007 0.00095 -0.00680 -0.00585 -0.92887 D239 1.00007 0.00052 -0.00179 0.02907 0.02728 1.02735 D240 -1.18784 0.00031 -0.00136 0.02502 0.02366 -1.16418 D241 3.04008 0.00042 -0.00190 0.02977 0.02787 3.06794 D242 -0.00329 0.00023 0.00071 -0.00467 -0.00395 -0.00724 D243 -3.13890 0.00037 0.00060 0.00595 0.00653 -3.13237 Item Value Threshold Converged? Maximum Force 0.012783 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 1.089052 0.001800 NO RMS Displacement 0.160066 0.001200 NO Predicted change in Energy=-4.896848D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:07:35 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 -6.755285 0.040926 1.438956 2 6 0 -6.042973 -0.080404 -0.882044 3 6 0 -6.993873 1.124141 -1.169003 4 6 0 -8.193306 1.178281 -0.211219 5 6 0 -7.794326 0.847445 1.195343 6 1 0 -7.401504 0.950802 -2.180824 7 1 0 -8.577314 2.211179 -0.255551 8 1 0 -8.347845 1.252391 2.037101 9 1 0 -6.394802 -0.943316 -1.465969 10 8 0 -5.982662 -0.534761 0.466069 11 8 0 -4.724139 0.144843 -1.365329 12 8 0 -6.356969 2.376002 -1.089803 13 1 0 -5.557988 2.370000 -1.655044 14 8 0 -9.164587 0.254172 -0.722620 15 1 0 -9.881011 0.188725 -0.072266 16 6 0 -6.356318 -0.315379 2.845757 17 8 0 -5.795882 -1.512687 3.103335 18 8 0 -6.592798 0.442795 3.765641 19 6 0 -5.666946 -2.578599 2.143097 20 1 0 -5.424671 -3.461623 2.742904 21 1 0 -6.608495 -2.746833 1.607407 22 1 0 -4.865207 -2.380017 1.424688 23 6 0 -2.408716 -0.363700 -0.942243 24 6 0 -0.839349 1.417789 -1.102909 25 6 0 -1.798783 2.269754 -0.219465 26 6 0 -3.258640 1.995535 -0.634326 27 6 0 -3.629651 0.495637 -0.507250 28 1 0 -1.844075 -0.696589 -0.058858 29 1 0 -1.602299 3.331983 -0.417035 30 1 0 -3.916402 2.588807 0.010559 31 1 0 -3.872563 0.257449 0.531519 32 1 0 -0.378790 2.020050 -1.895551 33 8 0 -1.546458 0.393648 -1.799542 34 8 0 0.154054 0.877947 -0.261977 35 8 0 -1.612701 2.094053 1.173743 36 1 0 -1.374775 1.170156 1.343419 37 8 0 -3.485314 2.470055 -1.961550 38 1 0 -3.088871 1.822374 -2.570178 39 6 0 -2.872358 -1.633893 -1.640556 40 8 0 -2.731710 -1.585888 -2.971982 41 8 0 -3.331132 -2.580538 -1.032095 42 6 0 -3.193823 -2.748681 -3.680582 43 1 0 -4.266503 -2.894022 -3.511741 44 1 0 -2.990416 -2.539677 -4.733971 45 1 0 -2.651479 -3.640608 -3.348129 46 6 0 2.552737 0.792838 -0.488896 47 6 0 3.397093 -1.042868 0.734003 48 6 0 2.602363 -1.897567 -0.293749 49 6 0 1.182616 -1.330385 -0.462206 50 6 0 1.212792 0.174633 -0.916245 51 1 0 3.328407 0.480241 -1.206782 52 1 0 2.518197 -2.918713 0.109815 53 1 0 0.666521 -1.931495 -1.221328 54 1 0 1.096649 0.242062 -2.003698 55 1 0 3.277970 -1.441665 1.749726 56 8 0 2.897641 0.290448 0.811660 57 8 0 4.753739 -1.032015 0.354921 58 8 0 3.209144 -1.913627 -1.572305 59 1 0 4.046616 -2.400008 -1.476345 60 8 0 0.462992 -1.504077 0.748603 61 1 0 0.680948 -0.752439 1.323612 62 6 0 2.530518 2.312452 -0.488895 63 8 0 3.337615 2.834898 0.452248 64 8 0 1.922054 2.977135 -1.302214 65 6 0 3.383954 4.275670 0.502713 66 1 0 3.790369 4.675035 -0.432884 67 1 0 2.379308 4.679320 0.664386 68 1 0 4.037589 4.508700 1.346988 69 6 0 6.989424 -1.834248 0.784016 70 6 0 7.397704 0.352345 -0.167677 71 6 0 6.664483 1.117681 0.964683 72 6 0 6.085605 0.161693 2.026800 73 6 0 5.727811 -1.193666 1.393300 74 1 0 7.495258 -2.420089 1.566083 75 1 0 5.840166 1.689259 0.510953 76 1 0 6.878090 -0.009901 2.771106 77 1 0 5.320174 -1.863855 2.163192 78 1 0 6.712042 0.124624 -0.995815 79 8 0 7.958681 -0.879046 0.343823 80 8 0 8.449757 1.082882 -0.694091 81 1 0 9.004237 1.325796 0.069775 82 8 0 7.568758 1.994307 1.631372 83 1 0 7.683167 2.774907 1.067113 84 8 0 5.001115 0.714846 2.734013 85 1 0 4.302433 0.942934 2.091243 86 6 0 6.661144 -2.794328 -0.377149 87 8 0 7.501723 -2.694510 -1.417372 88 8 0 5.741377 -3.585701 -0.358497 89 1 0 8.160381 -1.998304 -1.197450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1232216 0.0233931 0.0226287 Leave Link 202 at Sat Mar 29 10:07:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7786.8355710254 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:07:35 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 9.98D-04 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 695 695 705 709 718 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:07:38 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:07:38 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.001793 0.013929 -0.008434 Rot= 0.999999 0.000082 -0.000476 0.000938 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= -2856.85188881736 Leave Link 401 at Sat Mar 29 10:07:44 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= -2856.82836299715 DIIS: error= 3.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.82836299715 IErMin= 1 ErrMin= 3.83D-03 ErrMax= 3.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-02 BMatP= 6.29D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-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=4.91D-04 MaxDP=3.79D-02 OVMax= 4.65D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.91D-04 CP: 9.99D-01 E= -2856.94439854210 Delta-E= -0.116035544948 Rises=F Damp=F DIIS: error= 7.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94439854210 IErMin= 2 ErrMin= 7.55D-04 ErrMax= 7.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 6.29D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03 Coeff-Com: -0.485D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.481D-01 0.105D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=9.08D-03 DE=-1.16D-01 OVMax= 1.29D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.99D-05 CP: 9.98D-01 1.07D+00 E= -2856.94374885063 Delta-E= 0.000649691470 Rises=F Damp=F DIIS: error= 1.77D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94439854210 IErMin= 2 ErrMin= 7.55D-04 ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-03 BMatP= 1.52D-03 IDIUse=3 WtCom= 1.92D-01 WtEn= 8.08D-01 Coeff-Com: -0.492D-01 0.661D+00 0.388D+00 Coeff-En: 0.000D+00 0.591D+00 0.409D+00 Coeff: -0.945D-02 0.605D+00 0.405D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.03D-05 MaxDP=8.39D-03 DE= 6.50D-04 OVMax= 1.01D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.19D-05 CP: 9.98D-01 1.09D+00 3.76D-01 E= -2856.94606670203 Delta-E= -0.002317851406 Rises=F Damp=F DIIS: error= 7.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94606670203 IErMin= 4 ErrMin= 7.05D-04 ErrMax= 7.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.05D-03 Coeff-Com: -0.201D-01 0.228D+00 0.255D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.647D-01 0.935D+00 Coeff: -0.200D-01 0.226D+00 0.254D+00 0.540D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=2.49D-03 DE=-2.32D-03 OVMax= 3.56D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 9.98D-01 1.09D+00 4.76D-01 6.45D-01 E= -2856.94625906507 Delta-E= -0.000192363043 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94625906507 IErMin= 5 ErrMin= 1.98D-04 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 2.82D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: -0.554D-02 0.489D-01 0.109D+00 0.357D+00 0.491D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.698D-01 0.930D+00 Coeff: -0.553D-02 0.488D-01 0.109D+00 0.356D+00 0.492D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=6.29D-04 DE=-1.92D-04 OVMax= 9.82D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.94616318896 Delta-E= 0.000095876114 Rises=F Damp=F DIIS: error= 6.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94616318896 IErMin= 1 ErrMin= 6.32D-05 ErrMax= 6.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-06 BMatP= 8.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=6.29D-04 DE= 9.59D-05 OVMax= 4.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -2856.94616822536 Delta-E= -0.000005036396 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94616822536 IErMin= 2 ErrMin= 5.15D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-06 BMatP= 8.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D+00 0.662D+00 Coeff: 0.338D+00 0.662D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=3.28D-04 DE=-5.04D-06 OVMax= 5.85D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 1.00D+00 9.90D-01 E= -2856.94616822513 Delta-E= 0.000000000224 Rises=F Damp=F DIIS: error= 6.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94616822536 IErMin= 2 ErrMin= 5.15D-05 ErrMax= 6.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 3.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01 0.498D+00 0.491D+00 Coeff: 0.110D-01 0.498D+00 0.491D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.14D-04 DE= 2.24D-10 OVMax= 3.36D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.25D-07 CP: 1.00D+00 1.00D+00 5.08D-01 E= -2856.94617070559 Delta-E= -0.000002480459 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94617070559 IErMin= 4 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 3.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-02 0.300D+00 0.320D+00 0.385D+00 Coeff: -0.487D-02 0.300D+00 0.320D+00 0.385D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=4.50D-05 DE=-2.48D-06 OVMax= 7.34D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.01D+00 5.22D-01 4.72D-01 E= -2856.94617083114 Delta-E= -0.000000125543 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94617083114 IErMin= 5 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.128D+00 0.139D+00 0.199D+00 0.536D+00 Coeff: -0.311D-02 0.128D+00 0.139D+00 0.199D+00 0.536D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.14D-08 MaxDP=1.01D-05 DE=-1.26D-07 OVMax= 1.45D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.66D-08 CP: 1.00D+00 1.01D+00 5.20D-01 4.74D-01 7.49D-01 E= -2856.94617083387 Delta-E= -0.000000002730 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94617083387 IErMin= 6 ErrMin= 5.19D-07 ErrMax= 5.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 3.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.357D-01 0.395D-01 0.629D-01 0.280D+00 0.583D+00 Coeff: -0.113D-02 0.357D-01 0.395D-01 0.629D-01 0.280D+00 0.583D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=3.58D-06 DE=-2.73D-09 OVMax= 5.67D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 1.01D+00 5.21D-01 4.79D-01 7.99D-01 CP: 8.12D-01 E= -2856.94617083415 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94617083415 IErMin= 7 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03 0.335D-02 0.408D-02 0.949D-02 0.904D-01 0.340D+00 Coeff-Com: 0.553D+00 Coeff: -0.233D-03 0.335D-02 0.408D-02 0.949D-02 0.904D-01 0.340D+00 Coeff: 0.553D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.54D-06 DE=-2.84D-10 OVMax= 3.47D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.62D-09 CP: 1.00D+00 1.01D+00 5.21D-01 4.80D-01 8.09D-01 CP: 8.51D-01 6.61D-01 E= -2856.94617083405 Delta-E= 0.000000000100 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.94617083415 IErMin= 8 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 6.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-04-0.440D-02-0.469D-02-0.561D-02 0.517D-02 0.108D+00 Coeff-Com: 0.368D+00 0.533D+00 Coeff: 0.578D-04-0.440D-02-0.469D-02-0.561D-02 0.517D-02 0.108D+00 Coeff: 0.368D+00 0.533D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=7.37D-07 DE= 1.00D-10 OVMax= 5.78D-07 SCF Done: E(RB3LYP) = -2856.94617083 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0087 KE= 2.832273549743D+03 PE=-2.226619354368D+04 EE= 8.790138252082D+03 Leave Link 502 at Sat Mar 29 10:11:09 2014, MaxMem= 1048576000 cpu: 1635.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:11:10 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:11:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:12:06 2014, MaxMem= 1048576000 cpu: 446.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.06471464D+00 9.56536932D-02-1.08102439D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491061 0.000158085 0.000095513 2 6 -0.001936289 -0.006517482 -0.003370438 3 6 0.001355391 -0.000007965 -0.003446557 4 6 -0.000928201 0.002124385 -0.001243330 5 6 0.000209192 0.001444115 0.001260444 6 1 0.001900791 0.000590780 0.001978869 7 1 0.000743794 -0.002797508 -0.000581592 8 1 0.001669190 -0.000157430 -0.000576355 9 1 -0.000138656 0.002965601 0.002332336 10 8 0.002236279 0.007061090 0.000446872 11 8 -0.001821670 0.003693103 -0.000631413 12 8 0.005292694 0.001059809 0.002923224 13 1 -0.000317548 -0.001259047 0.000117017 14 8 0.000202782 -0.001004160 -0.001464953 15 1 0.000191439 -0.000346060 0.000459582 16 6 -0.007718107 0.000726669 0.005191336 17 8 0.003909373 0.001421639 0.000418613 18 8 0.002819022 -0.003811534 -0.005334834 19 6 0.001180316 -0.003277435 -0.000802836 20 1 -0.000822761 0.001753392 -0.000776244 21 1 0.001883367 0.000085187 0.000830422 22 1 -0.002120841 -0.001692906 0.002265138 23 6 0.001597422 -0.000795314 0.001813643 24 6 0.000821584 -0.000004469 -0.001804665 25 6 0.000726391 0.003042547 0.000376235 26 6 -0.003812023 0.001656422 -0.000419589 27 6 -0.001732704 -0.002271637 0.003009637 28 1 -0.000928346 0.000619824 -0.002355569 29 1 -0.000215240 -0.002965270 0.000358785 30 1 0.001237126 -0.001432039 -0.001543686 31 1 -0.000828678 0.000521011 -0.001830567 32 1 -0.001452138 -0.002122796 0.002101970 33 8 0.001285760 0.000241346 -0.000636933 34 8 -0.000300773 0.001268968 -0.001342500 35 8 -0.003080033 -0.001051310 0.001653626 36 1 0.002428755 0.000380724 -0.000404186 37 8 -0.003043333 0.001518534 -0.000526368 38 1 -0.000259406 -0.000382763 0.000400895 39 6 -0.002011630 -0.005297294 -0.000682527 40 8 0.000686072 0.000942037 0.001934354 41 8 0.001070135 0.004188734 -0.000513985 42 6 -0.000097498 -0.000572636 -0.000983499 43 1 0.001702031 -0.000106749 -0.000480594 44 1 -0.000666143 -0.001040648 0.001795721 45 1 -0.001121185 0.001265823 -0.000698622 46 6 0.001406920 -0.000683033 -0.000577099 47 6 0.000187668 -0.001842935 0.001513507 48 6 -0.000516262 -0.002145012 -0.001522374 49 6 -0.000021233 -0.000759213 -0.002469185 50 6 -0.000840790 -0.001845731 -0.001623249 51 1 -0.002439313 0.001407953 0.000948517 52 1 -0.000033540 0.002465886 -0.000505059 53 1 0.000670270 0.002059073 0.002306165 54 1 0.000945749 -0.000308167 0.002291902 55 1 0.001083966 0.001135642 -0.002815242 56 8 -0.000168921 0.000024602 -0.000373201 57 8 -0.000886298 -0.000721569 0.001622993 58 8 0.000270716 -0.000086003 0.000202917 59 1 0.000844388 0.000037017 -0.000121832 60 8 -0.000825696 -0.000058582 0.002028122 61 1 -0.000185009 0.000292820 -0.000115411 62 6 0.001376253 0.005669109 -0.002044245 63 8 -0.001513921 -0.001569926 0.000227845 64 8 0.001140409 -0.003697363 0.001990517 65 6 0.000356967 0.000975480 0.000465288 66 1 -0.000755930 -0.000340057 0.001535891 67 1 0.001713582 -0.000447645 -0.000290255 68 1 -0.001382122 0.000061681 -0.001787091 69 6 0.001271112 -0.001424930 -0.000071875 70 6 0.000509123 0.000176351 -0.002560607 71 6 -0.001576879 0.000317106 -0.000382491 72 6 0.001397331 -0.000740136 0.001516424 73 6 -0.000536800 -0.000896190 0.001896689 74 1 -0.001651149 0.001150508 -0.001930949 75 1 0.001550602 -0.001283701 0.001095523 76 1 -0.001656485 0.000447902 -0.002230199 77 1 0.001377044 0.001582105 -0.001509376 78 1 0.001499261 0.000342596 0.001557348 79 8 0.000071812 0.001372257 0.001813010 80 8 -0.001536408 -0.001276581 -0.001006603 81 1 -0.000091947 0.000824116 0.001125058 82 8 0.001789363 -0.000193919 -0.000464205 83 1 -0.000887221 0.000918812 0.000720867 84 8 -0.000111847 0.000506312 0.000526815 85 1 -0.000869093 0.000742995 0.000117370 86 6 -0.002229683 -0.004994784 -0.002732140 87 8 -0.000831787 -0.000344429 0.000512051 88 8 0.003051451 0.003655427 0.000463550 89 1 -0.001252420 -0.000321217 0.001341929 ------------------------------------------------------------------- Cartesian Forces: Max 0.007718107 RMS 0.001850714 Leave Link 716 at Sat Mar 29 10:12:06 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012277688 RMS 0.001778620 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 = .17786D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.86D-03 DEPred=-4.90D-03 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 7.1352D-01 1.6906D+00 Trust test= 5.84D-01 RLast= 5.64D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00324 0.00330 0.00367 0.00457 Eigenvalues --- 0.00471 0.00504 0.00528 0.00606 0.00659 Eigenvalues --- 0.00951 0.00990 0.01027 0.01052 0.01077 Eigenvalues --- 0.01209 0.01276 0.01293 0.01319 0.01331 Eigenvalues --- 0.01349 0.01376 0.01400 0.01441 0.01457 Eigenvalues --- 0.01459 0.01474 0.01494 0.01502 0.01521 Eigenvalues --- 0.01522 0.01528 0.01542 0.01574 0.01625 Eigenvalues --- 0.01711 0.01870 0.02155 0.02172 0.02204 Eigenvalues --- 0.02240 0.02288 0.02339 0.02794 0.03038 Eigenvalues --- 0.03086 0.03236 0.03450 0.03640 0.03732 Eigenvalues --- 0.04110 0.04344 0.04485 0.04547 0.04605 Eigenvalues --- 0.04627 0.04684 0.04743 0.04802 0.04828 Eigenvalues --- 0.04832 0.04886 0.04932 0.04985 0.05014 Eigenvalues --- 0.05194 0.05204 0.05219 0.05411 0.05444 Eigenvalues --- 0.05618 0.05631 0.05884 0.05926 0.06095 Eigenvalues --- 0.06154 0.06330 0.06491 0.06539 0.06580 Eigenvalues --- 0.06675 0.06747 0.06810 0.06884 0.06960 Eigenvalues --- 0.07045 0.07148 0.07178 0.07435 0.07527 Eigenvalues --- 0.07907 0.08206 0.08299 0.08671 0.09237 Eigenvalues --- 0.09285 0.09707 0.10007 0.10079 0.10241 Eigenvalues --- 0.10265 0.10639 0.10721 0.10733 0.10746 Eigenvalues --- 0.11097 0.11275 0.12281 0.12358 0.12747 Eigenvalues --- 0.12804 0.15072 0.15570 0.15736 0.15899 Eigenvalues --- 0.15981 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16018 0.16139 0.16215 0.16332 Eigenvalues --- 0.16856 0.16901 0.17121 0.17461 0.17709 Eigenvalues --- 0.17971 0.18693 0.19319 0.19370 0.19691 Eigenvalues --- 0.19946 0.20115 0.20307 0.20692 0.20935 Eigenvalues --- 0.21129 0.21342 0.22724 0.24101 0.24713 Eigenvalues --- 0.24905 0.24973 0.24991 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25009 Eigenvalues --- 0.25709 0.25988 0.26126 0.26225 0.26329 Eigenvalues --- 0.26708 0.26940 0.27112 0.27508 0.27708 Eigenvalues --- 0.27787 0.27880 0.27929 0.28160 0.28353 Eigenvalues --- 0.28403 0.30104 0.30276 0.30431 0.30498 Eigenvalues --- 0.30515 0.30577 0.30626 0.30693 0.30735 Eigenvalues --- 0.30772 0.30828 0.30867 0.30889 0.31035 Eigenvalues --- 0.31108 0.31130 0.31136 0.31212 0.31355 Eigenvalues --- 0.31489 0.31598 0.31689 0.31778 0.31845 Eigenvalues --- 0.31934 0.31940 0.31945 0.31950 0.31998 Eigenvalues --- 0.32532 0.33052 0.33564 0.33822 0.38115 Eigenvalues --- 0.38375 0.38401 0.39130 0.40720 0.40768 Eigenvalues --- 0.40945 0.41092 0.41155 0.41262 0.41402 Eigenvalues --- 0.41577 0.41653 0.41785 0.41968 0.42755 Eigenvalues --- 0.42801 0.43138 0.43484 0.43529 0.43596 Eigenvalues --- 0.43995 0.44277 0.44768 0.46094 0.46831 Eigenvalues --- 0.50449 0.51953 0.52504 0.52776 0.53112 Eigenvalues --- 0.53148 0.53258 0.53359 0.53443 0.53707 Eigenvalues --- 0.53752 0.53944 0.54143 0.54435 0.54702 Eigenvalues --- 0.62857 0.74664 0.87550 0.89944 0.90087 Eigenvalues --- 0.90404 RFO step: Lambda=-6.02378686D-03 EMin= 2.78926887D-03 Quartic linear search produced a step of -0.15525. Iteration 1 RMS(Cart)= 0.11304653 RMS(Int)= 0.00177604 Iteration 2 RMS(Cart)= 0.00420603 RMS(Int)= 0.00017910 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00017908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017908 ITry= 1 IFail=0 DXMaxC= 4.47D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52788 0.00012 0.00024 -0.00099 -0.00044 2.52743 R2 2.58753 -0.00129 0.00026 -0.00395 -0.00349 2.58403 R3 2.84416 0.00257 0.00169 0.00071 0.00239 2.84655 R4 2.95032 -0.00689 0.00048 -0.01060 -0.01041 2.93991 R5 2.07816 -0.00352 -0.00018 -0.01368 -0.01385 2.06430 R6 2.69078 0.00011 0.00001 -0.00035 -0.00043 2.69035 R7 2.68821 -0.00890 -0.00063 -0.01104 -0.01167 2.67654 R8 2.90239 -0.00158 -0.00013 -0.00535 -0.00566 2.89673 R9 2.08726 -0.00261 -0.00028 -0.00921 -0.00949 2.07777 R10 2.65846 0.00225 0.00084 -0.00099 -0.00015 2.65831 R11 2.83273 0.00192 -0.00011 0.00605 0.00606 2.83880 R12 2.08411 -0.00285 -0.00014 -0.01064 -0.01078 2.07333 R13 2.71154 0.00096 0.00013 0.00316 0.00329 2.71483 R14 2.05183 -0.00136 0.00008 -0.00522 -0.00514 2.04669 R15 2.71046 -0.00691 -0.00037 -0.00914 -0.00951 2.70095 R16 1.84952 -0.00032 -0.00045 0.00215 0.00170 1.85123 R17 1.83265 0.00019 -0.00004 0.00097 0.00094 1.83359 R18 2.54516 0.00355 0.00029 0.00048 0.00077 2.54593 R19 2.29657 -0.00696 -0.00020 -0.00848 -0.00868 2.28789 R20 2.72203 0.00131 -0.00009 0.00269 0.00261 2.72463 R21 2.06854 -0.00202 0.00013 -0.00868 -0.00855 2.05998 R22 2.07163 -0.00204 -0.00006 -0.00705 -0.00710 2.06452 R23 2.06865 -0.00335 -0.00033 -0.00928 -0.00961 2.05904 R24 2.93873 -0.00009 0.00113 -0.00349 -0.00235 2.93638 R25 2.07870 -0.00256 0.00000 -0.01051 -0.01051 2.06819 R26 2.70701 0.00076 0.00017 0.00002 0.00021 2.70722 R27 2.87586 0.00048 0.00067 0.00125 0.00192 2.87778 R28 2.94387 0.00133 -0.00002 0.00481 0.00478 2.94865 R29 2.07277 -0.00329 0.00017 -0.01361 -0.01345 2.05933 R30 2.69521 -0.00028 -0.00058 0.00289 0.00230 2.69750 R31 2.66274 -0.00132 0.00013 -0.00377 -0.00364 2.65910 R32 2.91440 0.00044 -0.00004 -0.00118 -0.00121 2.91319 R33 2.07523 -0.00297 -0.00008 -0.01121 -0.01129 2.06394 R34 2.67683 0.00122 0.00005 0.00294 0.00299 2.67982 R35 2.92968 -0.00211 -0.00034 -0.00092 -0.00127 2.92841 R36 2.07052 -0.00243 0.00003 -0.01133 -0.01130 2.05922 R37 2.69779 0.00102 -0.00021 0.00495 0.00474 2.70253 R38 2.06559 -0.00167 0.00001 -0.00722 -0.00721 2.05838 R39 2.70148 -0.00060 -0.00079 0.00118 0.00039 2.70187 R40 1.83117 0.00016 0.00001 0.00056 0.00056 1.83173 R41 1.83905 -0.00010 -0.00013 0.00105 0.00092 1.83997 R42 2.53166 -0.00149 0.00017 -0.00493 -0.00476 2.52690 R43 2.29649 -0.00392 -0.00020 -0.00564 -0.00584 2.29065 R44 2.71736 0.00061 -0.00001 0.00180 0.00180 2.71916 R45 2.07033 -0.00173 0.00010 -0.00698 -0.00688 2.06345 R46 2.06550 -0.00205 0.00012 -0.00838 -0.00826 2.05724 R47 2.07026 -0.00180 0.00010 -0.00720 -0.00710 2.06316 R48 2.90321 0.00035 -0.00128 0.00839 0.00709 2.91030 R49 2.08277 -0.00273 0.00007 -0.01073 -0.01066 2.07210 R50 2.71411 -0.00009 -0.00011 0.00089 0.00081 2.71492 R51 2.87196 0.00063 0.00056 0.00260 0.00317 2.87513 R52 2.93874 -0.00036 -0.00059 0.00004 -0.00054 2.93820 R53 2.07433 -0.00313 -0.00003 -0.01125 -0.01128 2.06306 R54 2.69458 0.00072 -0.00072 0.00358 0.00289 2.69746 R55 2.66197 -0.00194 0.00037 -0.00621 -0.00584 2.65614 R56 2.90659 -0.00026 0.00031 -0.00364 -0.00334 2.90325 R57 2.08101 -0.00247 -0.00011 -0.00927 -0.00938 2.07163 R58 2.67458 0.00040 0.00011 0.00095 0.00107 2.67565 R59 2.97122 -0.00148 0.00101 -0.00712 -0.00615 2.96507 R60 2.07350 -0.00304 0.00000 -0.01159 -0.01159 2.06191 R61 2.68187 0.00212 0.00003 0.00469 0.00471 2.68658 R62 2.07060 -0.00239 0.00010 -0.00963 -0.00953 2.06107 R63 2.70777 -0.00067 0.00011 -0.00243 -0.00232 2.70545 R64 1.83910 0.00070 -0.00023 0.00193 0.00171 1.84080 R65 1.83518 0.00012 -0.00001 0.00063 0.00061 1.83579 R66 2.54244 -0.00136 0.00051 -0.00560 -0.00508 2.53736 R67 2.29391 -0.00393 -0.00021 -0.00561 -0.00582 2.28809 R68 2.72574 0.00024 -0.00012 0.00187 0.00176 2.72750 R69 2.07010 -0.00171 0.00009 -0.00696 -0.00687 2.06323 R70 2.06870 -0.00178 0.00010 -0.00723 -0.00713 2.06157 R71 2.06520 -0.00219 0.00011 -0.00883 -0.00872 2.05648 R72 2.91118 -0.00023 -0.00033 0.00008 -0.00026 2.91092 R73 2.07930 -0.00274 -0.00004 -0.01066 -0.01070 2.06860 R74 2.70280 0.00120 0.00022 0.00306 0.00327 2.70607 R75 2.91400 0.00183 0.00040 0.00646 0.00686 2.92085 R76 2.93096 0.00042 0.00023 0.00176 0.00199 2.93295 R77 2.07681 -0.00218 -0.00008 -0.00849 -0.00857 2.06824 R78 2.73368 0.00032 -0.00051 0.00311 0.00260 2.73628 R79 2.61685 -0.00152 0.00037 -0.00481 -0.00445 2.61240 R80 2.91355 -0.00049 -0.00028 -0.00050 -0.00078 2.91278 R81 2.08048 -0.00228 -0.00011 -0.00844 -0.00855 2.07193 R82 2.69288 0.00114 -0.00013 0.00309 0.00297 2.69585 R83 2.90695 0.00036 0.00010 -0.00026 -0.00016 2.90679 R84 2.07996 -0.00277 -0.00005 -0.01060 -0.01065 2.06931 R85 2.66059 0.00157 0.00022 0.00310 0.00332 2.66391 R86 2.07703 -0.00253 -0.00005 -0.00946 -0.00951 2.06751 R87 1.84183 0.00103 0.00014 0.00169 0.00183 1.84365 R88 1.83295 0.00021 0.00001 0.00076 0.00077 1.83372 R89 1.84511 0.00072 -0.00007 0.00189 0.00182 1.84693 R90 2.53435 -0.00280 0.00017 -0.00705 -0.00688 2.52747 R91 2.29319 -0.00469 -0.00031 -0.00627 -0.00657 2.28661 R92 1.85819 -0.00077 0.00007 -0.00052 -0.00045 1.85773 A1 2.16806 -0.00230 -0.00043 -0.00508 -0.00569 2.16237 A2 2.11631 -0.00147 -0.00200 0.00510 0.00317 2.11948 A3 1.99876 0.00378 0.00242 0.00007 0.00257 2.00133 A4 1.88909 0.00281 0.00120 0.01559 0.01708 1.90617 A5 2.03310 0.00217 0.00078 -0.00938 -0.00982 2.02328 A6 1.96065 -0.01228 -0.00441 -0.01121 -0.01561 1.94505 A7 1.83992 -0.00070 -0.00014 0.01142 0.01154 1.85146 A8 1.81363 0.00416 -0.00004 0.01302 0.01299 1.82663 A9 1.91018 0.00488 0.00275 -0.01418 -0.01138 1.89880 A10 1.96950 -0.00070 0.00327 -0.02098 -0.01862 1.95088 A11 1.84634 0.00073 -0.00014 0.00156 0.00174 1.84809 A12 1.98282 -0.00433 -0.00344 -0.00142 -0.00474 1.97808 A13 1.86354 -0.00042 0.00010 0.00665 0.00700 1.87055 A14 1.86198 0.00381 -0.00030 0.00178 0.00156 1.86354 A15 1.93725 0.00105 0.00075 0.01339 0.01397 1.95122 A16 1.94928 -0.00021 0.00116 -0.00989 -0.00931 1.93997 A17 1.85445 0.00057 -0.00078 0.00007 -0.00056 1.85389 A18 1.85841 -0.00148 -0.00001 -0.00237 -0.00216 1.85625 A19 1.91462 -0.00043 -0.00074 0.00225 0.00167 1.91630 A20 1.95244 0.00120 0.00033 0.00438 0.00479 1.95723 A21 1.93174 0.00030 0.00002 0.00522 0.00513 1.93687 A22 2.10678 0.00096 0.00170 -0.00505 -0.00358 2.10319 A23 2.07105 -0.00122 -0.00058 -0.00395 -0.00442 2.06663 A24 2.10533 0.00027 -0.00112 0.00904 0.00802 2.11336 A25 2.11139 0.00022 0.00035 0.00398 0.00351 2.11489 A26 2.14471 -0.00973 -0.00063 -0.02559 -0.02622 2.11849 A27 1.90881 -0.00226 -0.00063 0.00123 0.00060 1.90941 A28 1.88022 -0.00025 -0.00057 0.00077 0.00020 1.88042 A29 2.09384 0.00980 0.00514 0.00388 0.00715 2.10099 A30 2.10393 -0.00454 -0.00209 -0.00247 -0.00644 2.09749 A31 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0.00483 1.46535 D104 -2.75820 0.00016 0.00239 0.00161 0.00398 -2.75422 D105 -0.68184 0.00126 0.00406 0.01009 0.01417 -0.66767 D106 -0.57102 0.00032 0.00300 0.00197 0.00495 -0.56607 D107 1.49345 0.00147 0.00351 0.00061 0.00411 1.49755 D108 -2.71338 0.00257 0.00518 0.00909 0.01430 -2.69908 D109 1.34630 -0.00042 0.00113 -0.00466 -0.00353 1.34277 D110 -0.83015 0.00055 -0.00101 0.00407 0.00308 -0.82708 D111 -2.90006 0.00058 0.00065 0.00052 0.00117 -2.89889 D112 2.17868 -0.00008 -0.01146 0.03853 0.02719 2.20587 D113 -2.03862 0.00051 -0.01081 0.03915 0.02823 -2.01039 D114 0.07114 0.00003 -0.01036 0.02951 0.01914 0.09028 D115 -3.11047 0.00004 -0.00153 0.00787 0.00639 -3.10408 D116 0.02115 -0.00005 0.00046 -0.00316 -0.00275 0.01840 D117 1.06850 -0.00009 -0.00033 0.00109 0.00075 1.06925 D118 -3.12881 0.00004 -0.00023 0.00203 0.00180 -3.12701 D119 -1.04098 0.00017 -0.00018 0.00311 0.00294 -1.03804 D120 -2.83772 0.00015 -0.00087 0.02386 0.02296 -2.81475 D121 1.37761 0.00041 -0.00275 0.03407 0.03129 1.40891 D122 -0.72906 0.00025 -0.00242 0.03357 0.03115 -0.69791 D123 1.38324 0.00026 -0.00152 0.02552 0.02399 1.40724 D124 -0.68461 0.00051 -0.00340 0.03573 0.03232 -0.65229 D125 -2.79129 0.00036 -0.00307 0.03524 0.03219 -2.75910 D126 -0.76766 -0.00026 -0.00093 0.01702 0.01608 -0.75159 D127 -2.83552 -0.00001 -0.00281 0.02723 0.02441 -2.81111 D128 1.34099 -0.00016 -0.00248 0.02673 0.02427 1.36526 D129 1.34008 -0.00077 0.00043 -0.01282 -0.01245 1.32763 D130 -0.72009 -0.00039 0.00028 -0.00987 -0.00960 -0.72969 D131 -2.76889 -0.00050 -0.00005 -0.00407 -0.00416 -2.77305 D132 2.59110 -0.00074 0.00741 -0.05269 -0.04526 2.54584 D133 -0.62943 0.00016 0.01243 -0.02629 -0.01394 -0.64337 D134 -1.60705 -0.00110 0.00717 -0.05711 -0.04990 -1.65694 D135 1.45561 -0.00020 0.01218 -0.03071 -0.01858 1.43703 D136 0.45956 -0.00068 0.00780 -0.05912 -0.05123 0.40833 D137 -2.76097 0.00023 0.01281 -0.03272 -0.01992 -2.78088 D138 1.58612 -0.00005 0.00048 0.00508 0.00558 1.59170 D139 -0.46851 0.00040 0.00079 0.01011 0.01089 -0.45762 D140 -2.60499 0.00063 0.00055 0.00985 0.01039 -2.59460 D141 -0.44248 -0.00018 0.00018 0.00290 0.00311 -0.43937 D142 -2.49711 0.00028 0.00049 0.00793 0.00841 -2.48870 D143 1.64959 0.00051 0.00025 0.00767 0.00792 1.65751 D144 -2.56705 -0.00084 -0.00086 0.00054 -0.00030 -2.56734 D145 1.66150 -0.00038 -0.00056 0.00557 0.00501 1.66651 D146 -0.47498 -0.00015 -0.00080 0.00531 0.00451 -0.47047 D147 -0.69821 0.00013 0.00148 -0.01096 -0.00943 -0.70764 D148 -2.79283 -0.00029 0.00150 -0.01390 -0.01236 -2.80520 D149 1.41026 -0.00050 0.00209 -0.01312 -0.01100 1.39926 D150 -2.39492 0.00056 0.00198 0.00941 0.01135 -2.38357 D151 -0.26486 0.00015 0.00113 0.00747 0.00861 -0.25625 D152 1.74668 0.00053 0.00141 0.00867 0.01010 1.75678 D153 1.00286 0.00032 -0.00387 0.02415 0.02021 1.02307 D154 3.10257 0.00006 -0.00486 0.02406 0.01913 3.12170 D155 -1.16545 0.00037 -0.00604 0.03259 0.02652 -1.13893 D156 3.05421 -0.00008 -0.00406 0.01765 0.01356 3.06777 D157 -1.12926 -0.00034 -0.00506 0.01755 0.01247 -1.11679 D158 0.88590 -0.00003 -0.00624 0.02608 0.01986 0.90576 D159 -1.14223 0.00046 -0.00402 0.02428 0.02024 -1.12199 D160 0.95748 0.00021 -0.00502 0.02419 0.01916 0.97663 D161 2.97264 0.00051 -0.00620 0.03272 0.02655 2.99918 D162 1.17647 -0.00040 0.00080 -0.01213 -0.01131 1.16516 D163 -2.99011 -0.00032 0.00184 -0.01687 -0.01506 -3.00517 D164 -0.93184 0.00001 0.00112 -0.01050 -0.00938 -0.94122 D165 -2.48292 -0.00096 0.00521 -0.04726 -0.04204 -2.52496 D166 -0.41765 -0.00046 0.00540 -0.04222 -0.03685 -0.45450 D167 1.68922 -0.00050 0.00514 -0.04003 -0.03494 1.65427 D168 1.71658 -0.00081 0.00713 -0.05172 -0.04457 1.67202 D169 -2.50134 -0.00031 0.00732 -0.04669 -0.03937 -2.54071 D170 -0.39447 -0.00035 0.00706 -0.04450 -0.03747 -0.43193 D171 -0.34116 -0.00047 0.00731 -0.04984 -0.04253 -0.38369 D172 1.72411 0.00003 0.00750 -0.04481 -0.03733 1.68677 D173 -2.45221 -0.00001 0.00724 -0.04262 -0.03543 -2.48764 D174 1.47712 0.00019 -0.00493 0.02002 0.01502 1.49214 D175 -0.68716 -0.00004 -0.00709 0.02672 0.01970 -0.66745 D176 -2.77538 0.00044 -0.00699 0.03077 0.02377 -2.75160 D177 2.65907 -0.00130 -0.00539 -0.02284 -0.02822 2.63085 D178 -1.51788 -0.00061 -0.00548 -0.01913 -0.02461 -1.54249 D179 0.58841 -0.00020 -0.00513 -0.01547 -0.02060 0.56781 D180 3.12781 0.00042 0.00291 0.01293 0.01599 -3.13938 D181 0.06528 -0.00026 -0.00213 -0.01251 -0.01479 0.05049 D182 -1.10149 0.00018 -0.00043 0.00405 0.00362 -1.09786 D183 1.00716 -0.00005 -0.00050 0.00219 0.00169 1.00885 D184 3.09129 0.00001 -0.00051 0.00283 0.00232 3.09361 D185 -2.63645 0.00068 -0.00244 0.01522 0.01277 -2.62368 D186 1.52839 -0.00021 -0.00248 0.01276 0.01029 1.53868 D187 -0.56776 -0.00003 -0.00243 0.01126 0.00885 -0.55891 D188 1.61199 0.00127 -0.00229 0.01897 0.01666 1.62865 D189 -0.50635 0.00037 -0.00232 0.01651 0.01418 -0.49217 D190 -2.60250 0.00056 -0.00228 0.01501 0.01273 -2.58977 D191 -0.56237 -0.00012 -0.00241 0.00671 0.00429 -0.55807 D192 -2.68071 -0.00101 -0.00245 0.00425 0.00181 -2.67890 D193 1.50633 -0.00082 -0.00240 0.00275 0.00037 1.50669 D194 -0.58198 -0.00048 0.00287 -0.02004 -0.01717 -0.59914 D195 -2.64951 0.00002 0.00309 -0.01262 -0.00950 -2.65902 D196 1.62326 -0.00065 0.00211 -0.01271 -0.01060 1.61266 D197 2.42007 0.00019 -0.00270 0.01379 0.01109 2.43117 D198 -0.73825 0.00044 -0.00105 0.02037 0.01931 -0.71894 D199 -1.77971 -0.00045 -0.00311 0.00506 0.00197 -1.77773 D200 1.34515 -0.00021 -0.00145 0.01164 0.01019 1.35534 D201 0.20453 0.00038 -0.00250 0.00954 0.00704 0.21156 D202 -2.95380 0.00063 -0.00084 0.01611 0.01525 -2.93855 D203 1.59680 -0.00027 0.00153 -0.00830 -0.00677 1.59003 D204 -0.49710 0.00011 0.00181 -0.00574 -0.00393 -0.50103 D205 -2.60321 -0.00003 0.00159 -0.00692 -0.00533 -2.60854 D206 -0.52032 0.00000 0.00067 -0.00296 -0.00228 -0.52260 D207 -2.61422 0.00038 0.00095 -0.00040 0.00056 -2.61366 D208 1.56285 0.00024 0.00073 -0.00158 -0.00084 1.56201 D209 -2.59365 -0.00050 0.00097 -0.00695 -0.00598 -2.59963 D210 1.59564 -0.00012 0.00125 -0.00439 -0.00314 1.59250 D211 -0.51047 -0.00026 0.00103 -0.00557 -0.00454 -0.51502 D212 1.13748 0.00022 -0.00217 0.01285 0.01069 1.14817 D213 -0.99572 -0.00001 -0.00309 0.01499 0.01190 -0.98383 D214 -3.01646 -0.00007 -0.00244 0.01194 0.00950 -3.00696 D215 0.94071 -0.00062 0.00761 -0.04037 -0.03277 0.90794 D216 3.07049 -0.00043 0.00746 -0.03789 -0.03043 3.04006 D217 -1.16734 -0.00049 0.00719 -0.03719 -0.02999 -1.19733 D218 -0.51364 0.00052 -0.00007 0.00310 0.00303 -0.51061 D219 1.53356 0.00001 0.00043 -0.00367 -0.00325 1.53031 D220 -2.71890 -0.00033 0.00031 -0.00581 -0.00549 -2.72440 D221 1.57072 0.00059 -0.00040 0.00459 0.00419 1.57490 D222 -2.66527 0.00008 0.00009 -0.00219 -0.00210 -2.66737 D223 -0.63455 -0.00027 -0.00002 -0.00432 -0.00434 -0.63889 D224 -2.62621 0.00040 -0.00015 0.00174 0.00159 -2.62462 D225 -0.57902 -0.00010 0.00034 -0.00504 -0.00470 -0.58371 D226 1.45171 -0.00045 0.00023 -0.00717 -0.00694 1.44477 D227 1.36153 0.00077 -0.00635 0.04684 0.04050 1.40203 D228 -2.78936 0.00116 -0.00611 0.04827 0.04216 -2.74720 D229 -0.71941 0.00056 -0.00620 0.04336 0.03716 -0.68224 D230 -1.04532 0.00069 0.00164 -0.00578 -0.00415 -1.04947 D231 1.04724 -0.00027 0.00083 -0.00763 -0.00681 1.04043 D232 3.13834 -0.00028 0.00091 -0.00943 -0.00853 3.12981 D233 -3.08187 0.00094 0.00171 0.00142 0.00313 -3.07874 D234 -0.98932 -0.00002 0.00091 -0.00043 0.00047 -0.98885 D235 1.10179 -0.00003 0.00099 -0.00224 -0.00125 1.10054 D236 1.17066 0.00067 0.00163 -0.00076 0.00087 1.17153 D237 -3.01998 -0.00029 0.00083 -0.00261 -0.00179 -3.02176 D238 -0.92887 -0.00030 0.00091 -0.00442 -0.00351 -0.93238 D239 1.02735 0.00000 -0.00424 0.00945 0.00522 1.03257 D240 -1.16418 -0.00026 -0.00367 0.00262 -0.00105 -1.16523 D241 3.06794 -0.00030 -0.00433 0.00379 -0.00054 3.06740 D242 -0.00724 0.00014 0.00061 0.00404 0.00468 -0.00257 D243 -3.13237 -0.00008 -0.00101 -0.00230 -0.00334 -3.13571 Item Value Threshold Converged? Maximum Force 0.012278 0.000450 NO RMS Force 0.001779 0.000300 NO Maximum Displacement 0.447447 0.001800 NO RMS Displacement 0.113510 0.001200 NO Predicted change in Energy=-4.240887D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:12:06 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.709799 -0.064063 1.394308 2 6 0 -6.019113 -0.062350 -0.937014 3 6 0 -6.936425 1.178913 -1.132256 4 6 0 -8.155251 1.137023 -0.203581 5 6 0 -7.761646 0.736274 1.189675 6 1 0 -7.311911 1.116421 -2.163774 7 1 0 -8.569097 2.153099 -0.195043 8 1 0 -8.318671 1.085386 2.050412 9 1 0 -6.395507 -0.887004 -1.546582 10 8 0 -5.926075 -0.564698 0.391833 11 8 0 -4.711925 0.177701 -1.426636 12 8 0 -6.281593 2.399689 -0.887824 13 1 0 -5.458972 2.439619 -1.418266 14 8 0 -9.080964 0.209656 -0.792602 15 1 0 -9.800653 0.066797 -0.157696 16 6 0 -6.302110 -0.486490 2.781528 17 8 0 -5.654506 -1.651737 2.976170 18 8 0 -6.504515 0.245172 3.724658 19 6 0 -5.525544 -2.707627 2.002880 20 1 0 -5.220826 -3.577377 2.585110 21 1 0 -6.479412 -2.915772 1.512609 22 1 0 -4.771020 -2.481090 1.250153 23 6 0 -2.406956 -0.304249 -0.937066 24 6 0 -0.865460 1.493263 -1.131047 25 6 0 -1.847256 2.349701 -0.272377 26 6 0 -3.296544 2.052184 -0.705458 27 6 0 -3.645823 0.550369 -0.550631 28 1 0 -1.851640 -0.590765 -0.038547 29 1 0 -1.662225 3.405656 -0.481195 30 1 0 -3.970153 2.648007 -0.090097 31 1 0 -3.917480 0.328850 0.480673 32 1 0 -0.410844 2.078052 -1.930359 33 8 0 -1.545733 0.437356 -1.809223 34 8 0 0.126442 0.993051 -0.267366 35 8 0 -1.682225 2.189724 1.126972 36 1 0 -1.375680 1.287436 1.304367 37 8 0 -3.507747 2.492846 -2.049500 38 1 0 -3.091769 1.834455 -2.633896 39 6 0 -2.851769 -1.614200 -1.573663 40 8 0 -2.678637 -1.642799 -2.899276 41 8 0 -3.329885 -2.511551 -0.913740 42 6 0 -3.131339 -2.845268 -3.547050 43 1 0 -4.204914 -2.976137 -3.396651 44 1 0 -2.904408 -2.708581 -4.602972 45 1 0 -2.606374 -3.715747 -3.148734 46 6 0 2.537632 0.869637 -0.459286 47 6 0 3.345955 -0.977239 0.776568 48 6 0 2.522117 -1.827423 -0.231387 49 6 0 1.118252 -1.223109 -0.387250 50 6 0 1.188240 0.262716 -0.886586 51 1 0 3.304986 0.545011 -1.172111 52 1 0 2.415670 -2.833901 0.189864 53 1 0 0.567567 -1.823630 -1.112958 54 1 0 1.087614 0.296362 -1.972085 55 1 0 3.233889 -1.359138 1.793158 56 8 0 2.875645 0.368799 0.844148 57 8 0 4.694451 -1.006440 0.381190 58 8 0 3.120040 -1.879707 -1.513768 59 1 0 3.951717 -2.377252 -1.415507 60 8 0 0.416828 -1.328224 0.844873 61 1 0 0.660112 -0.555507 1.381020 62 6 0 2.541932 2.391010 -0.474124 63 8 0 3.308436 2.910058 0.498468 64 8 0 1.957937 3.047169 -1.307466 65 6 0 3.355319 4.351915 0.543792 66 1 0 3.797566 4.746450 -0.373170 67 1 0 2.349243 4.757112 0.661125 68 1 0 3.970939 4.592550 1.408305 69 6 0 6.892611 -1.906094 0.774124 70 6 0 7.394697 0.243578 -0.219667 71 6 0 6.722104 1.063413 0.913628 72 6 0 6.115816 0.156224 2.002324 73 6 0 5.680982 -1.191607 1.402039 74 1 0 7.375599 -2.506125 1.551917 75 1 0 5.919900 1.665185 0.470373 76 1 0 6.912870 -0.041950 2.726567 77 1 0 5.264464 -1.827282 2.189086 78 1 0 6.686105 0.031308 -1.026321 79 8 0 7.903488 -1.004557 0.309412 80 8 0 8.465079 0.915708 -0.779686 81 1 0 9.027556 1.170970 -0.024509 82 8 0 7.681999 1.906107 1.548927 83 1 0 7.798037 2.690101 0.989024 84 8 0 5.077945 0.779488 2.724517 85 1 0 4.372282 1.034979 2.098432 86 6 0 6.486608 -2.869508 -0.364307 87 8 0 7.316062 -2.833216 -1.412895 88 8 0 5.519635 -3.595226 -0.314772 89 1 0 8.009736 -2.171983 -1.193775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1229343 0.0237665 0.0228770 Leave Link 202 at Sat Mar 29 10:12:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7810.5574313034 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:12:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 725 732 745 747 747 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:12:09 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:12:09 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.005855 -0.002179 -0.003342 Rot= 0.999999 -0.000983 -0.000081 0.000407 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= -2856.85589246041 Leave Link 401 at Sat Mar 29 10:12:15 2014, MaxMem= 1048576000 cpu: 44.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.90069039303 DIIS: error= 2.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90069039303 IErMin= 1 ErrMin= 2.32D-03 ErrMax= 2.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 2.64D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.345 Goal= None Shift= 0.000 GapD= 1.345 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.41D-04 MaxDP=1.88D-02 OVMax= 2.33D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.41D-04 CP: 1.00D+00 E= -2856.94742648079 Delta-E= -0.046736087761 Rises=F Damp=F DIIS: error= 5.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94742648079 IErMin= 2 ErrMin= 5.08D-04 ErrMax= 5.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-04 BMatP= 2.64D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.08D-03 Coeff-Com: -0.438D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.436D-01 0.104D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.11D-05 MaxDP=5.53D-03 DE=-4.67D-02 OVMax= 9.67D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.88D-05 CP: 9.99D-01 1.05D+00 E= -2856.94708094295 Delta-E= 0.000345537846 Rises=F Damp=F DIIS: error= 6.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94742648079 IErMin= 2 ErrMin= 5.08D-04 ErrMax= 6.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 6.34D-04 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 Coeff-Com: -0.458D-01 0.658D+00 0.388D+00 Coeff-En: 0.000D+00 0.609D+00 0.391D+00 Coeff: -0.126D-01 0.623D+00 0.390D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=5.02D-03 DE= 3.46D-04 OVMax= 8.59D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.13D-05 CP: 9.99D-01 1.07D+00 4.23D-01 E= -2856.94811893047 Delta-E= -0.001037987522 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94811893047 IErMin= 4 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-05 BMatP= 6.34D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.187D-01 0.216D+00 0.233D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.235D-01 0.976D+00 Coeff: -0.187D-01 0.216D+00 0.232D+00 0.571D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.47D-03 DE=-1.04D-03 OVMax= 1.79D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.64D-06 CP: 9.99D-01 1.07D+00 4.91D-01 6.55D-01 E= -2856.94818307663 Delta-E= -0.000064146163 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94818307663 IErMin= 5 ErrMin= 6.03D-05 ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 8.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-02 0.640D-01 0.100D+00 0.344D+00 0.498D+00 Coeff: -0.652D-02 0.640D-01 0.100D+00 0.344D+00 0.498D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=4.12D-04 DE=-6.41D-05 OVMax= 4.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.94816828838 Delta-E= 0.000014788249 Rises=F Damp=F DIIS: error= 5.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94816828838 IErMin= 1 ErrMin= 5.80D-05 ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-06 BMatP= 7.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=4.12D-04 DE= 1.48D-05 OVMax= 4.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.94817403380 Delta-E= -0.000005745416 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94817403380 IErMin= 2 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 7.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D+00 0.738D+00 Coeff: 0.262D+00 0.738D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=4.14D-04 DE=-5.75D-06 OVMax= 6.69D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.30D-06 CP: 1.00D+00 9.96D-01 E= -2856.94817305661 Delta-E= 0.000000977190 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94817403380 IErMin= 2 ErrMin= 2.59D-05 ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-03 0.557D+00 0.443D+00 Coeff: 0.907D-03 0.557D+00 0.443D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.77D-04 DE= 9.77D-07 OVMax= 4.21D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.30D-07 CP: 1.00D+00 1.01D+00 4.34D-01 E= -2856.94817561560 Delta-E= -0.000002558994 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94817561560 IErMin= 4 ErrMin= 5.68D-06 ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-02 0.333D+00 0.281D+00 0.391D+00 Coeff: -0.555D-02 0.333D+00 0.281D+00 0.391D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=3.87D-05 DE=-2.56D-06 OVMax= 5.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.01D+00 4.49D-01 5.19D-01 E= -2856.94817567955 Delta-E= -0.000000063950 Rises=F Damp=F DIIS: error= 7.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94817567955 IErMin= 5 ErrMin= 7.18D-07 ErrMax= 7.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 8.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.130D+00 0.112D+00 0.193D+00 0.567D+00 Coeff: -0.279D-02 0.130D+00 0.112D+00 0.193D+00 0.567D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.08D-08 MaxDP=5.79D-06 DE=-6.40D-08 OVMax= 7.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 1.01D+00 4.51D-01 5.27D-01 7.97D-01 E= -2856.94817568075 Delta-E= -0.000000001197 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94817568075 IErMin= 6 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-03 0.350D-01 0.311D-01 0.615D-01 0.296D+00 0.577D+00 Coeff: -0.894D-03 0.350D-01 0.311D-01 0.615D-01 0.296D+00 0.577D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=2.25D-06 DE=-1.20D-09 OVMax= 6.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.01D+00 4.51D-01 5.31D-01 8.34D-01 CP: 8.19D-01 E= -2856.94817568093 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94817568093 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-04-0.139D-02-0.685D-03 0.409D-02 0.910D-01 0.390D+00 Coeff-Com: 0.517D+00 Coeff: -0.731D-04-0.139D-02-0.685D-03 0.409D-02 0.910D-01 0.390D+00 Coeff: 0.517D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.48D-06 DE=-1.80D-10 OVMax= 2.32D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.02D-09 CP: 1.00D+00 1.01D+00 4.51D-01 5.33D-01 8.48D-01 CP: 8.70D-01 5.98D-01 E= -2856.94817568123 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 5.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.94817568123 IErMin= 8 ErrMin= 5.05D-08 ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 6.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-04-0.405D-02-0.330D-02-0.359D-02 0.205D-01 0.155D+00 Coeff-Com: 0.280D+00 0.555D+00 Coeff: 0.434D-04-0.405D-02-0.330D-02-0.359D-02 0.205D-01 0.155D+00 Coeff: 0.280D+00 0.555D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=3.26D-07 DE=-2.95D-10 OVMax= 4.40D-07 SCF Done: E(RB3LYP) = -2856.94817568 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832531217956D+03 PE=-2.231390442158D+04 EE= 8.813867596638D+03 Leave Link 502 at Sat Mar 29 10:15:41 2014, MaxMem= 1048576000 cpu: 1643.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:15:42 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 Sat Mar 29 10:15:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:16:39 2014, MaxMem= 1048576000 cpu: 450.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.19605367D+00 3.33361223D-02-1.11119176D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003276579 -0.002538003 -0.001114658 2 6 -0.001200313 0.001104303 0.000263913 3 6 0.001094595 -0.003577968 0.000475396 4 6 -0.000094922 0.000257478 0.000220533 5 6 -0.000159894 0.000768704 -0.000526319 6 1 0.001239858 0.001334750 -0.000923334 7 1 -0.001567432 0.000203095 -0.000299394 8 1 0.000050759 0.000836986 0.000386249 9 1 -0.001871227 -0.000115776 -0.000358197 10 8 0.001809579 0.002376054 0.002485171 11 8 -0.001344357 -0.000004145 -0.002623697 12 8 0.005311736 0.001194462 0.002082173 13 1 -0.006453180 -0.001443161 -0.004808939 14 8 0.000491082 0.000039367 -0.000746243 15 1 0.000711621 -0.000167472 0.000172662 16 6 0.006152036 0.002066547 -0.002456638 17 8 0.000796451 0.000260584 0.000662152 18 8 -0.003414410 -0.001559008 0.001443494 19 6 -0.000658548 -0.000673524 -0.000060433 20 1 -0.000256414 -0.000868381 0.000820043 21 1 -0.000987442 0.000168241 -0.000323958 22 1 0.000574019 0.000531430 0.000569769 23 6 -0.000028797 0.000302235 0.000751790 24 6 -0.001485803 -0.002051425 0.001537778 25 6 0.000604267 -0.000423911 0.000479151 26 6 0.003602566 -0.001372898 -0.001514590 27 6 0.000398372 -0.000778540 0.001405063 28 1 0.000771063 0.000006924 0.000745432 29 1 0.001032444 0.000863351 -0.000400459 30 1 0.000816677 0.000286521 0.002051689 31 1 0.000083921 0.000501884 0.000302872 32 1 0.000504872 0.000893305 -0.001208235 33 8 0.000583181 -0.000019724 -0.001011061 34 8 0.001238687 0.002656395 -0.001191848 35 8 -0.003359904 -0.001278271 0.000624641 36 1 0.002249479 0.000680277 -0.000733999 37 8 -0.001742336 0.001785291 0.002095126 38 1 -0.001541208 -0.000249460 0.000311668 39 6 0.000388258 0.003025949 -0.000483064 40 8 0.000329065 -0.001136514 0.000609276 41 8 -0.000480048 -0.001636122 -0.000405957 42 6 0.000179653 0.000090636 -0.000090414 43 1 -0.000708849 0.000040671 0.000095895 44 1 0.000176945 0.000096504 -0.000823699 45 1 0.000399597 -0.000521968 0.000299476 46 6 -0.000511383 -0.000532444 0.001298614 47 6 -0.000352627 -0.000476241 -0.001273067 48 6 0.000082383 -0.000054867 -0.001091127 49 6 0.001950048 0.001681943 -0.000638281 50 6 -0.000870464 -0.001761876 0.001564497 51 1 -0.000148446 -0.000383105 -0.001316418 52 1 0.000025156 -0.000625379 0.000359966 53 1 -0.001390337 -0.000115434 -0.000332835 54 1 0.000663996 0.000301081 -0.000873676 55 1 0.000070874 0.000023204 0.000734007 56 8 0.001027571 0.000341402 -0.000142220 57 8 0.000457568 0.001380828 0.000994608 58 8 -0.000809656 0.000496228 0.000295453 59 1 -0.000477510 -0.000153766 0.000457044 60 8 0.000447631 -0.001074383 0.001180501 61 1 0.000129684 -0.000310995 -0.000160487 62 6 -0.001755537 -0.000428198 0.002038132 63 8 0.000438414 0.000558433 0.000300963 64 8 0.000194813 0.000004704 -0.001621317 65 6 -0.000020712 -0.000571830 -0.000145517 66 1 0.000260263 0.000214844 -0.000615852 67 1 -0.000765858 0.000170017 0.000064616 68 1 0.000599119 0.000096672 0.000691672 69 6 -0.000011063 0.000690397 -0.000282015 70 6 0.000567530 0.000721061 -0.000359462 71 6 -0.000439985 -0.000754223 0.000661156 72 6 -0.000576887 0.000095164 -0.000449987 73 6 -0.000563555 0.000357828 -0.000948775 74 1 0.000751251 -0.000565575 0.000442437 75 1 -0.000366514 0.000414474 -0.000561332 76 1 0.000475879 -0.000083913 0.000631237 77 1 -0.000241645 -0.000020197 0.000892522 78 1 -0.000635786 -0.000120626 -0.000254677 79 8 -0.000004948 -0.000922743 0.000489072 80 8 -0.000354713 -0.001331790 0.000290748 81 1 0.000210176 0.000919411 0.000316436 82 8 0.001616446 -0.000497295 -0.001390904 83 1 -0.001034231 0.000537716 0.001048563 84 8 -0.000330406 0.000098332 -0.000591377 85 1 0.000051716 -0.000480528 0.000173955 86 6 0.000523233 0.001370329 0.000162971 87 8 0.000142407 -0.000509272 -0.000130572 88 8 -0.000602794 -0.001089269 -0.000181606 89 1 0.000619782 0.000434208 -0.000513942 ------------------------------------------------------------------- Cartesian Forces: Max 0.006453180 RMS 0.001249100 Leave Link 716 at Sat Mar 29 10:16:39 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008374691 RMS 0.001220106 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 = .12201D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.00D-03 DEPred=-4.24D-03 R= 4.73D-01 Trust test= 4.73D-01 RLast= 5.11D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00324 0.00329 0.00422 0.00460 Eigenvalues --- 0.00475 0.00500 0.00528 0.00602 0.00661 Eigenvalues --- 0.00956 0.00990 0.01022 0.01039 0.01072 Eigenvalues --- 0.01169 0.01276 0.01293 0.01320 0.01334 Eigenvalues --- 0.01350 0.01375 0.01418 0.01451 0.01455 Eigenvalues --- 0.01461 0.01478 0.01497 0.01500 0.01520 Eigenvalues --- 0.01522 0.01534 0.01567 0.01579 0.01624 Eigenvalues --- 0.01712 0.01869 0.02163 0.02203 0.02233 Eigenvalues --- 0.02252 0.02314 0.02390 0.03013 0.03048 Eigenvalues --- 0.03096 0.03439 0.03588 0.03727 0.03981 Eigenvalues --- 0.04304 0.04407 0.04473 0.04566 0.04603 Eigenvalues --- 0.04649 0.04699 0.04743 0.04827 0.04833 Eigenvalues --- 0.04871 0.04898 0.04928 0.05045 0.05188 Eigenvalues --- 0.05200 0.05203 0.05414 0.05472 0.05554 Eigenvalues --- 0.05639 0.05872 0.05925 0.05963 0.06111 Eigenvalues --- 0.06317 0.06369 0.06543 0.06553 0.06633 Eigenvalues --- 0.06722 0.06793 0.06825 0.06914 0.06977 Eigenvalues --- 0.07122 0.07145 0.07282 0.07428 0.07606 Eigenvalues --- 0.07897 0.08168 0.08243 0.08678 0.09216 Eigenvalues --- 0.09295 0.09688 0.10009 0.10214 0.10248 Eigenvalues --- 0.10287 0.10606 0.10681 0.10699 0.10744 Eigenvalues --- 0.11251 0.11688 0.12265 0.12306 0.12406 Eigenvalues --- 0.12846 0.15153 0.15354 0.15691 0.15839 Eigenvalues --- 0.15921 0.15976 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16016 0.16022 0.16293 0.16672 Eigenvalues --- 0.16829 0.16893 0.17309 0.17597 0.17749 Eigenvalues --- 0.18236 0.18877 0.19304 0.19453 0.19705 Eigenvalues --- 0.20076 0.20168 0.20336 0.20862 0.21075 Eigenvalues --- 0.21304 0.21986 0.22859 0.24149 0.24730 Eigenvalues --- 0.24880 0.24921 0.24991 0.24994 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25375 Eigenvalues --- 0.25763 0.25972 0.26130 0.26209 0.26308 Eigenvalues --- 0.26735 0.26898 0.27143 0.27494 0.27693 Eigenvalues --- 0.27828 0.27887 0.28074 0.28152 0.28379 Eigenvalues --- 0.28548 0.30110 0.30272 0.30432 0.30488 Eigenvalues --- 0.30504 0.30548 0.30612 0.30665 0.30722 Eigenvalues --- 0.30768 0.30827 0.30870 0.30891 0.31024 Eigenvalues --- 0.31084 0.31109 0.31133 0.31208 0.31361 Eigenvalues --- 0.31472 0.31599 0.31683 0.31778 0.31844 Eigenvalues --- 0.31886 0.31935 0.31940 0.31947 0.31971 Eigenvalues --- 0.32435 0.32729 0.33564 0.33893 0.37719 Eigenvalues --- 0.38268 0.38387 0.38897 0.40721 0.40773 Eigenvalues --- 0.40947 0.41064 0.41155 0.41250 0.41401 Eigenvalues --- 0.41606 0.41647 0.41788 0.42304 0.42751 Eigenvalues --- 0.42793 0.43126 0.43458 0.43555 0.43639 Eigenvalues --- 0.43972 0.44276 0.44751 0.46086 0.46803 Eigenvalues --- 0.50234 0.51901 0.52504 0.52766 0.53093 Eigenvalues --- 0.53145 0.53241 0.53324 0.53402 0.53734 Eigenvalues --- 0.53754 0.53944 0.54140 0.54431 0.54718 Eigenvalues --- 0.55107 0.71109 0.87213 0.89850 0.90074 Eigenvalues --- 0.90397 RFO step: Lambda=-5.55940311D-03 EMin= 2.78526019D-03 Quartic linear search produced a step of -0.28566. Iteration 1 RMS(Cart)= 0.19882752 RMS(Int)= 0.00460161 Iteration 2 RMS(Cart)= 0.01570913 RMS(Int)= 0.00006093 Iteration 3 RMS(Cart)= 0.00009306 RMS(Int)= 0.00005695 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005695 ITry= 1 IFail=0 DXMaxC= 9.52D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52743 0.00093 0.00013 0.00100 0.00109 2.52853 R2 2.58403 0.00015 0.00100 -0.00256 -0.00160 2.58243 R3 2.84655 0.00122 -0.00068 0.00629 0.00561 2.85216 R4 2.93991 -0.00166 0.00297 -0.01212 -0.00911 2.93080 R5 2.06430 0.00093 0.00396 -0.00781 -0.00385 2.06045 R6 2.69035 0.00167 0.00012 0.00214 0.00226 2.69261 R7 2.67654 0.00084 0.00333 -0.00585 -0.00252 2.67402 R8 2.89673 -0.00004 0.00162 -0.00561 -0.00396 2.89277 R9 2.07777 0.00037 0.00271 -0.00588 -0.00317 2.07460 R10 2.65831 -0.00122 0.00004 -0.00281 -0.00277 2.65554 R11 2.83880 -0.00045 -0.00173 0.00394 0.00222 2.84101 R12 2.07333 0.00078 0.00308 -0.00648 -0.00340 2.06993 R13 2.71483 -0.00046 -0.00094 0.00158 0.00063 2.71547 R14 2.04669 0.00055 0.00147 -0.00258 -0.00111 2.04558 R15 2.70095 0.00506 0.00272 -0.00179 0.00093 2.70188 R16 1.85123 -0.00287 -0.00049 -0.00249 -0.00297 1.84825 R17 1.83359 -0.00039 -0.00027 0.00000 -0.00027 1.83332 R18 2.54593 0.00048 -0.00022 0.00244 0.00222 2.54815 R19 2.28789 0.00075 0.00248 -0.00701 -0.00453 2.28336 R20 2.72463 -0.00018 -0.00074 0.00102 0.00028 2.72491 R21 2.05998 0.00106 0.00244 -0.00387 -0.00143 2.05856 R22 2.06452 0.00098 0.00203 -0.00323 -0.00120 2.06332 R23 2.05904 0.00011 0.00275 -0.00690 -0.00416 2.05489 R24 2.93638 0.00121 0.00067 0.00062 0.00124 2.93762 R25 2.06819 0.00100 0.00300 -0.00583 -0.00283 2.06537 R26 2.70722 0.00079 -0.00006 0.00136 0.00137 2.70859 R27 2.87778 0.00028 -0.00055 0.00264 0.00209 2.87987 R28 2.94865 -0.00024 -0.00137 0.00270 0.00133 2.94998 R29 2.05933 0.00158 0.00384 -0.00539 -0.00155 2.05778 R30 2.69750 0.00011 -0.00066 -0.00070 -0.00139 2.69611 R31 2.65910 -0.00003 0.00104 -0.00396 -0.00293 2.65617 R32 2.91319 -0.00032 0.00035 0.00004 0.00045 2.91364 R33 2.06394 0.00109 0.00323 -0.00577 -0.00254 2.06140 R34 2.67982 -0.00017 -0.00085 0.00164 0.00078 2.68060 R35 2.92841 -0.00026 0.00036 -0.00039 -0.00008 2.92833 R36 2.05922 0.00081 0.00323 -0.00605 -0.00282 2.05639 R37 2.70253 -0.00131 -0.00135 0.00265 0.00130 2.70383 R38 2.05838 0.00016 0.00206 -0.00533 -0.00327 2.05511 R39 2.70187 -0.00019 -0.00011 -0.00125 -0.00136 2.70051 R40 1.83173 -0.00006 -0.00016 0.00017 0.00001 1.83174 R41 1.83997 -0.00068 -0.00026 -0.00021 -0.00047 1.83950 R42 2.52690 -0.00001 0.00136 -0.00325 -0.00190 2.52500 R43 2.29065 0.00118 0.00167 -0.00366 -0.00199 2.28866 R44 2.71916 0.00046 -0.00051 0.00240 0.00189 2.72105 R45 2.06345 0.00071 0.00197 -0.00332 -0.00136 2.06209 R46 2.05724 0.00085 0.00236 -0.00392 -0.00156 2.05569 R47 2.06316 0.00071 0.00203 -0.00349 -0.00146 2.06170 R48 2.91030 -0.00146 -0.00202 -0.00156 -0.00361 2.90669 R49 2.07210 0.00087 0.00305 -0.00631 -0.00327 2.06884 R50 2.71492 -0.00058 -0.00023 0.00061 0.00042 2.71534 R51 2.87513 0.00003 -0.00090 0.00285 0.00194 2.87707 R52 2.93820 0.00064 0.00015 0.00022 0.00038 2.93859 R53 2.06306 0.00067 0.00322 -0.00700 -0.00378 2.05928 R54 2.69746 -0.00031 -0.00083 0.00285 0.00204 2.69950 R55 2.65614 0.00011 0.00167 -0.00525 -0.00358 2.65255 R56 2.90325 -0.00022 0.00095 -0.00355 -0.00259 2.90066 R57 2.07163 0.00071 0.00268 -0.00526 -0.00258 2.06905 R58 2.67565 -0.00124 -0.00031 -0.00088 -0.00119 2.67446 R59 2.96507 0.00015 0.00176 -0.00476 -0.00304 2.96203 R60 2.06191 0.00099 0.00331 -0.00630 -0.00299 2.05891 R61 2.68658 0.00070 -0.00135 0.00482 0.00347 2.69005 R62 2.06107 0.00082 0.00272 -0.00509 -0.00237 2.05871 R63 2.70545 -0.00045 0.00066 -0.00167 -0.00100 2.70445 R64 1.84080 -0.00028 -0.00049 0.00105 0.00056 1.84136 R65 1.83579 -0.00030 -0.00018 -0.00006 -0.00023 1.83556 R66 2.53736 0.00069 0.00145 -0.00285 -0.00139 2.53596 R67 2.28809 0.00102 0.00166 -0.00357 -0.00190 2.28619 R68 2.72750 -0.00009 -0.00050 0.00112 0.00062 2.72812 R69 2.06323 0.00070 0.00196 -0.00329 -0.00132 2.06191 R70 2.06157 0.00077 0.00204 -0.00335 -0.00132 2.06025 R71 2.05648 0.00091 0.00249 -0.00416 -0.00167 2.05482 R72 2.91092 0.00118 0.00007 0.00107 0.00114 2.91206 R73 2.06860 0.00096 0.00306 -0.00591 -0.00285 2.06575 R74 2.70607 -0.00063 -0.00094 0.00141 0.00047 2.70654 R75 2.92085 0.00019 -0.00196 0.00825 0.00629 2.92714 R76 2.93295 -0.00010 -0.00057 0.00066 0.00009 2.93305 R77 2.06824 0.00062 0.00245 -0.00480 -0.00235 2.06589 R78 2.73628 0.00044 -0.00074 0.00184 0.00110 2.73738 R79 2.61240 -0.00056 0.00127 -0.00486 -0.00359 2.60881 R80 2.91278 -0.00034 0.00022 -0.00119 -0.00097 2.91181 R81 2.07193 0.00072 0.00244 -0.00517 -0.00273 2.06920 R82 2.69585 0.00026 -0.00085 0.00305 0.00221 2.69806 R83 2.90679 -0.00099 0.00005 0.00009 0.00014 2.90693 R84 2.06931 0.00078 0.00304 -0.00597 -0.00292 2.06639 R85 2.66391 -0.00018 -0.00095 0.00223 0.00128 2.66519 R86 2.06751 0.00075 0.00272 -0.00532 -0.00260 2.06491 R87 1.84365 0.00061 -0.00052 0.00269 0.00217 1.84582 R88 1.83372 -0.00030 -0.00022 0.00010 -0.00012 1.83360 R89 1.84693 -0.00028 -0.00052 0.00123 0.00071 1.84764 R90 2.52747 0.00098 0.00197 -0.00425 -0.00228 2.52518 R91 2.28661 0.00113 0.00188 -0.00440 -0.00253 2.28409 R92 1.85773 0.00061 0.00013 0.00042 0.00055 1.85828 A1 2.16237 -0.00022 0.00162 -0.00577 -0.00415 2.15822 A2 2.11948 -0.00129 -0.00091 0.00034 -0.00056 2.11892 A3 2.00133 0.00151 -0.00073 0.00545 0.00472 2.00605 A4 1.90617 -0.00349 -0.00488 -0.00592 -0.01082 1.89535 A5 2.02328 0.00188 0.00280 -0.00523 -0.00226 2.02102 A6 1.94505 -0.00062 0.00446 -0.00383 0.00066 1.94570 A7 1.85146 0.00126 -0.00330 0.01245 0.00910 1.86056 A8 1.82663 0.00214 -0.00371 0.01230 0.00856 1.83519 A9 1.89880 -0.00103 0.00325 -0.00706 -0.00374 1.89506 A10 1.95088 -0.00116 0.00532 -0.01599 -0.01057 1.94031 A11 1.84809 0.00092 -0.00050 -0.00024 -0.00082 1.84727 A12 1.97808 0.00010 0.00135 0.00532 0.00669 1.98477 A13 1.87055 -0.00020 -0.00200 -0.00015 -0.00220 1.86835 A14 1.86354 0.00267 -0.00045 0.01271 0.01228 1.87582 A15 1.95122 -0.00247 -0.00399 -0.00252 -0.00647 1.94475 A16 1.93997 0.00068 0.00266 -0.00497 -0.00226 1.93772 A17 1.85389 0.00030 0.00016 0.00653 0.00666 1.86055 A18 1.85625 -0.00094 0.00062 -0.01071 -0.01012 1.84613 A19 1.91630 0.00004 -0.00048 0.00534 0.00484 1.92114 A20 1.95723 -0.00009 -0.00137 0.00119 -0.00023 1.95700 A21 1.93687 0.00001 -0.00147 0.00239 0.00096 1.93782 A22 2.10319 0.00018 0.00102 -0.00287 -0.00181 2.10138 A23 2.06663 0.00007 0.00126 -0.00311 -0.00186 2.06477 A24 2.11336 -0.00025 -0.00229 0.00598 0.00367 2.11703 A25 2.11489 -0.00149 -0.00100 0.00171 0.00075 2.11564 A26 2.11849 0.00116 0.00749 -0.01047 -0.00298 2.11552 A27 1.90941 -0.00812 -0.00017 -0.02082 -0.02099 1.88842 A28 1.88042 -0.00059 -0.00006 -0.00332 -0.00338 1.87704 A29 2.10099 0.00343 -0.00204 0.01780 0.01621 2.11720 A30 2.09749 -0.00109 0.00184 -0.00747 -0.00518 2.09231 A31 2.08347 -0.00214 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-2.59460 -0.00042 -0.00297 0.00903 0.00605 -2.58855 D141 -0.43937 -0.00004 -0.00089 0.00770 0.00682 -0.43255 D142 -2.48870 -0.00024 -0.00240 0.01261 0.01018 -2.47852 D143 1.65751 -0.00053 -0.00226 0.01017 0.00789 1.66540 D144 -2.56734 0.00085 0.00008 0.00217 0.00227 -2.56507 D145 1.66651 0.00065 -0.00143 0.00708 0.00564 1.67215 D146 -0.47047 0.00036 -0.00129 0.00464 0.00334 -0.46712 D147 -0.70764 -0.00017 0.00269 -0.01201 -0.00927 -0.71691 D148 -2.80520 -0.00011 0.00353 -0.01216 -0.00860 -2.81379 D149 1.39926 0.00146 0.00314 -0.00713 -0.00397 1.39529 D150 -2.38357 -0.00056 -0.00324 0.00777 0.00450 -2.37907 D151 -0.25625 0.00049 -0.00246 0.00632 0.00386 -0.25239 D152 1.75678 -0.00083 -0.00289 0.00286 0.00001 1.75679 D153 1.02307 0.00052 -0.00577 0.02235 0.01650 1.03958 D154 3.12170 0.00004 -0.00546 0.01830 0.01278 3.13448 D155 -1.13893 -0.00050 -0.00757 0.02151 0.01388 -1.12505 D156 3.06777 0.00050 -0.00387 0.01455 0.01065 3.07842 D157 -1.11679 0.00001 -0.00356 0.01050 0.00692 -1.10987 D158 0.90576 -0.00052 -0.00567 0.01371 0.00802 0.91378 D159 -1.12199 0.00037 -0.00578 0.02199 0.01618 -1.10581 D160 0.97663 -0.00012 -0.00547 0.01794 0.01246 0.98909 D161 2.99918 -0.00065 -0.00758 0.02115 0.01356 3.01274 D162 1.16516 0.00039 0.00323 -0.00481 -0.00156 1.16360 D163 -3.00517 0.00001 0.00430 -0.01042 -0.00613 -3.01130 D164 -0.94122 0.00009 0.00268 -0.00377 -0.00110 -0.94232 D165 -2.52496 0.00020 0.01201 -0.05458 -0.04258 -2.56755 D166 -0.45450 -0.00054 0.01053 -0.04795 -0.03744 -0.49194 D167 1.65427 -0.00052 0.00998 -0.05375 -0.04380 1.61047 D168 1.67202 0.00004 0.01273 -0.05747 -0.04475 1.62726 D169 -2.54071 -0.00070 0.01125 -0.05084 -0.03960 -2.58031 D170 -0.43193 -0.00068 0.01070 -0.05664 -0.04597 -0.47790 D171 -0.38369 -0.00035 0.01215 -0.05819 -0.04607 -0.42976 D172 1.68677 -0.00108 0.01066 -0.05157 -0.04092 1.64585 D173 -2.48764 -0.00106 0.01012 -0.05737 -0.04728 -2.53492 D174 1.49214 -0.00022 -0.00429 0.00420 -0.00014 1.49201 D175 -0.66745 0.00004 -0.00563 0.00952 0.00395 -0.66350 D176 -2.75160 -0.00016 -0.00679 0.01184 0.00503 -2.74658 D177 2.63085 0.00137 0.00806 -0.01356 -0.00549 2.62536 D178 -1.54249 0.00130 0.00703 -0.01069 -0.00367 -1.54616 D179 0.56781 0.00027 0.00588 -0.00949 -0.00360 0.56421 D180 -3.13938 -0.00036 -0.00457 0.01152 0.00696 -3.13243 D181 0.05049 0.00039 0.00422 -0.00683 -0.00260 0.04789 D182 -1.09786 0.00007 -0.00104 0.00535 0.00431 -1.09355 D183 1.00885 0.00004 -0.00048 0.00343 0.00294 1.01179 D184 3.09361 0.00009 -0.00066 0.00417 0.00351 3.09712 D185 -2.62368 -0.00091 -0.00365 0.01117 0.00752 -2.61616 D186 1.53868 0.00022 -0.00294 0.00876 0.00582 1.54450 D187 -0.55891 0.00027 -0.00253 0.00983 0.00730 -0.55161 D188 1.62865 -0.00090 -0.00476 0.01713 0.01238 1.64103 D189 -0.49217 0.00022 -0.00405 0.01473 0.01068 -0.48149 D190 -2.58977 0.00027 -0.00364 0.01579 0.01216 -2.57761 D191 -0.55807 -0.00054 -0.00123 0.00604 0.00482 -0.55326 D192 -2.67890 0.00058 -0.00052 0.00364 0.00312 -2.67578 D193 1.50669 0.00063 -0.00010 0.00470 0.00460 1.51129 D194 -0.59914 -0.00047 0.00490 -0.01862 -0.01371 -0.61286 D195 -2.65902 -0.00037 0.00271 -0.01184 -0.00913 -2.66815 D196 1.61266 0.00036 0.00303 -0.01085 -0.00782 1.60484 D197 2.43117 -0.00006 -0.00317 0.00578 0.00261 2.43377 D198 -0.71894 -0.00038 -0.00552 0.00827 0.00275 -0.71619 D199 -1.77773 0.00042 -0.00056 0.00073 0.00016 -1.77757 D200 1.35534 0.00010 -0.00291 0.00322 0.00031 1.35565 D201 0.21156 -0.00009 -0.00201 0.00110 -0.00091 0.21066 D202 -2.93855 -0.00042 -0.00436 0.00359 -0.00076 -2.93931 D203 1.59003 -0.00005 0.00193 -0.00407 -0.00214 1.58790 D204 -0.50103 -0.00006 0.00112 -0.00198 -0.00086 -0.50189 D205 -2.60854 -0.00001 0.00152 -0.00261 -0.00109 -2.60963 D206 -0.52260 0.00003 0.00065 -0.00044 0.00021 -0.52239 D207 -2.61366 0.00002 -0.00016 0.00165 0.00149 -2.61217 D208 1.56201 0.00007 0.00024 0.00102 0.00126 1.56327 D209 -2.59963 0.00013 0.00171 -0.00045 0.00125 -2.59837 D210 1.59250 0.00012 0.00090 0.00164 0.00253 1.59503 D211 -0.51502 0.00016 0.00130 0.00101 0.00230 -0.51271 D212 1.14817 0.00032 -0.00305 0.01127 0.00821 1.15638 D213 -0.98383 0.00029 -0.00340 0.01150 0.00810 -0.97572 D214 -3.00696 0.00014 -0.00271 0.00843 0.00571 -3.00125 D215 0.90794 -0.00048 0.00936 -0.03701 -0.02766 0.88029 D216 3.04006 -0.00037 0.00869 -0.03301 -0.02432 3.01574 D217 -1.19733 -0.00042 0.00857 -0.03321 -0.02464 -1.22197 D218 -0.51061 -0.00049 -0.00087 -0.00085 -0.00172 -0.51232 D219 1.53031 -0.00011 0.00093 -0.00312 -0.00220 1.52811 D220 -2.72440 0.00018 0.00157 -0.00474 -0.00317 -2.72757 D221 1.57490 -0.00033 -0.00120 0.00157 0.00037 1.57528 D222 -2.66737 0.00005 0.00060 -0.00071 -0.00011 -2.66748 D223 -0.63889 0.00034 0.00124 -0.00232 -0.00108 -0.63997 D224 -2.62462 -0.00024 -0.00045 -0.00045 -0.00091 -2.62553 D225 -0.58371 0.00014 0.00134 -0.00273 -0.00139 -0.58510 D226 1.44477 0.00043 0.00198 -0.00434 -0.00236 1.44241 D227 1.40203 0.00092 -0.01157 0.06313 0.05156 1.45359 D228 -2.74720 0.00086 -0.01204 0.06421 0.05217 -2.69504 D229 -0.68224 0.00089 -0.01062 0.05996 0.04934 -0.63290 D230 -1.04947 -0.00044 0.00119 -0.00289 -0.00170 -1.05117 D231 1.04043 0.00032 0.00194 -0.00484 -0.00290 1.03753 D232 3.12981 0.00041 0.00244 -0.00627 -0.00383 3.12598 D233 -3.07874 -0.00059 -0.00089 0.00031 -0.00058 -3.07932 D234 -0.98885 0.00017 -0.00014 -0.00164 -0.00177 -0.99062 D235 1.10054 0.00025 0.00036 -0.00306 -0.00271 1.09783 D236 1.17153 -0.00058 -0.00025 -0.00255 -0.00280 1.16873 D237 -3.02176 0.00018 0.00051 -0.00450 -0.00399 -3.02575 D238 -0.93238 0.00026 0.00100 -0.00592 -0.00492 -0.93730 D239 1.03257 0.00003 -0.00149 0.00137 -0.00013 1.03245 D240 -1.16523 0.00045 0.00030 -0.00001 0.00029 -1.16494 D241 3.06740 0.00027 0.00015 -0.00193 -0.00177 3.06563 D242 -0.00257 -0.00032 -0.00134 -0.00395 -0.00529 -0.00786 D243 -3.13571 0.00000 0.00095 -0.00638 -0.00542 -3.14113 Item Value Threshold Converged? Maximum Force 0.008375 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 0.951589 0.001800 NO RMS Displacement 0.208402 0.001200 NO Predicted change in Energy=-3.990078D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:16:39 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.914868 0.102484 1.255755 2 6 0 -6.017487 -0.068949 -0.998453 3 6 0 -6.926687 1.129775 -1.374951 4 6 0 -8.230446 1.108066 -0.573046 5 6 0 -7.963792 0.844841 0.882913 6 1 0 -7.194863 0.982914 -2.429348 7 1 0 -8.691538 2.093684 -0.698602 8 1 0 -8.608328 1.246582 1.654227 9 1 0 -6.345294 -0.943932 -1.560415 10 8 0 -6.022183 -0.442905 0.376457 11 8 0 -4.678818 0.149331 -1.401731 12 8 0 -6.324786 2.382628 -1.168058 13 1 0 -5.497323 2.413666 -1.688567 14 8 0 -9.038953 0.080784 -1.169599 15 1 0 -9.804871 -0.061328 -0.591356 16 6 0 -6.635607 -0.190196 2.709829 17 8 0 -5.917877 -1.269346 3.082043 18 8 0 -6.987231 0.593238 3.559878 19 6 0 -5.610551 -2.408952 2.253731 20 1 0 -5.335376 -3.188907 2.962682 21 1 0 -6.483132 -2.730573 1.681608 22 1 0 -4.782430 -2.211532 1.577211 23 6 0 -2.408276 -0.357829 -0.812342 24 6 0 -0.864587 1.441253 -0.921781 25 6 0 -1.860626 2.251953 -0.034317 26 6 0 -3.304121 1.990521 -0.508884 27 6 0 -3.664139 0.484398 -0.451782 28 1 0 -1.883114 -0.658965 0.097632 29 1 0 -1.668305 3.316332 -0.175948 30 1 0 -3.977047 2.546597 0.140824 31 1 0 -3.989447 0.218011 0.551164 32 1 0 -0.413469 2.059654 -1.696276 33 8 0 -1.523977 0.403146 -1.645020 34 8 0 0.133502 0.926810 -0.076299 35 8 0 -1.726440 2.001972 1.355534 36 1 0 -1.361257 1.111911 1.473876 37 8 0 -3.508713 2.528211 -1.818934 38 1 0 -3.107111 1.900924 -2.445656 39 6 0 -2.830589 -1.660610 -1.480828 40 8 0 -2.571135 -1.694455 -2.791133 41 8 0 -3.351596 -2.552987 -0.849170 42 6 0 -2.990970 -2.895387 -3.465567 43 1 0 -4.072716 -3.015655 -3.387433 44 1 0 -2.693529 -2.767915 -4.504143 45 1 0 -2.503810 -3.769130 -3.030209 46 6 0 2.535076 0.843086 -0.332980 47 6 0 3.444800 -1.035890 0.781336 48 6 0 2.577967 -1.868650 -0.205192 49 6 0 1.161311 -1.279673 -0.253243 50 6 0 1.187700 0.214285 -0.726805 51 1 0 3.271617 0.574375 -1.097080 52 1 0 2.511971 -2.887044 0.191430 53 1 0 0.565834 -1.866080 -0.952250 54 1 0 1.059269 0.266629 -1.807361 55 1 0 3.402572 -1.454516 1.786555 56 8 0 2.952614 0.297023 0.928823 57 8 0 4.766906 -1.022613 0.310005 58 8 0 3.099699 -1.871074 -1.520773 59 1 0 3.944202 -2.355859 -1.485151 60 8 0 0.549145 -1.422638 1.023944 61 1 0 0.821435 -0.658343 1.557987 62 6 0 2.481599 2.364007 -0.289569 63 8 0 3.244423 2.881276 0.685843 64 8 0 1.845797 3.016122 -1.085885 65 6 0 3.224144 4.321497 0.783296 66 1 0 3.622509 4.769477 -0.128378 67 1 0 2.203763 4.672568 0.938839 68 1 0 3.848749 4.562438 1.640134 69 6 0 6.995751 -1.897929 0.532127 70 6 0 7.411491 0.294082 -0.403206 71 6 0 6.794283 1.061025 0.796742 72 6 0 6.267280 0.106080 1.885137 73 6 0 5.816365 -1.225885 1.261562 74 1 0 7.529265 -2.521887 1.253939 75 1 0 5.957862 1.663279 0.427073 76 1 0 7.108430 -0.104656 2.551295 77 1 0 5.461034 -1.895789 2.048310 78 1 0 6.661967 0.095504 -1.173863 79 8 0 7.968867 -0.962907 0.052455 80 8 0 8.435827 1.004377 -0.996556 81 1 0 9.024664 1.264010 -0.261753 82 8 0 7.778919 1.898255 1.403380 83 1 0 7.816990 2.723814 0.894968 84 8 0 5.267029 0.689473 2.690282 85 1 0 4.520080 0.958412 2.119591 86 6 0 6.534046 -2.824292 -0.620268 87 8 0 7.299511 -2.736422 -1.712036 88 8 0 5.580684 -3.563092 -0.541522 89 1 0 7.992167 -2.070058 -1.504223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1262623 0.0233414 0.0224313 Leave Link 202 at Sat Mar 29 10:16:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7792.2923525316 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:16:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 675 687 697 697 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:16:42 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:16:42 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.015635 0.010794 -0.012251 Rot= 0.999999 -0.000459 -0.000228 0.001039 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= -2856.86037713864 Leave Link 401 at Sat Mar 29 10:16:48 2014, MaxMem= 1048576000 cpu: 45.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.82701287766 DIIS: error= 5.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.82701287766 IErMin= 1 ErrMin= 5.34D-03 ErrMax= 5.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-02 BMatP= 7.06D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.368 Goal= None Shift= 0.000 GapD= 1.368 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.01D-04 MaxDP=2.64D-02 OVMax= 4.45D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.00D-04 CP: 9.99D-01 E= -2856.94908341781 Delta-E= -0.122070540143 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94908341781 IErMin= 2 ErrMin= 1.32D-03 ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 7.06D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: -0.499D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.492D-01 0.105D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.42D-05 MaxDP=1.12D-02 DE=-1.22D-01 OVMax= 1.09D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.82D-05 CP: 9.98D-01 1.07D+00 E= -2856.94903746617 Delta-E= 0.000045951634 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94908341781 IErMin= 2 ErrMin= 1.32D-03 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-03 BMatP= 1.41D-03 IDIUse=3 WtCom= 2.06D-01 WtEn= 7.94D-01 Coeff-Com: -0.451D-01 0.624D+00 0.421D+00 Coeff-En: 0.000D+00 0.509D+00 0.491D+00 Coeff: -0.928D-02 0.533D+00 0.477D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.11D-05 MaxDP=1.01D-02 DE= 4.60D-05 OVMax= 7.82D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.96D-05 CP: 9.98D-01 1.08D+00 3.99D-01 E= -2856.95058289301 Delta-E= -0.001545426834 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95058289301 IErMin= 4 ErrMin= 4.46D-04 ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: -0.146D-01 0.165D+00 0.284D+00 0.565D+00 Coeff-En: 0.000D+00 0.000D+00 0.102D+00 0.898D+00 Coeff: -0.145D-01 0.164D+00 0.283D+00 0.567D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=2.96D-03 DE=-1.55D-03 OVMax= 3.99D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.93D-06 CP: 9.98D-01 1.08D+00 5.18D-01 6.19D-01 E= -2856.95077606314 Delta-E= -0.000193170139 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95077606314 IErMin= 5 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.531D-02 0.503D-01 0.146D+00 0.370D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.531D-02 0.502D-01 0.146D+00 0.369D+00 0.440D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=9.77D-04 DE=-1.93D-04 OVMax= 1.15D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95086939298 Delta-E= -0.000093329832 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95086939298 IErMin= 1 ErrMin= 6.76D-05 ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-06 BMatP= 8.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=9.77D-04 DE=-9.33D-05 OVMax= 7.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -2856.95087144344 Delta-E= -0.000002050465 Rises=F Damp=F DIIS: error= 8.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95087144344 IErMin= 1 ErrMin= 6.76D-05 ErrMax= 8.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-06 BMatP= 8.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D+00 0.524D+00 Coeff: 0.476D+00 0.524D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=8.20D-04 DE=-2.05D-06 OVMax= 9.57D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.57D-06 CP: 1.00D+00 9.73D-01 E= -2856.95087429816 Delta-E= -0.000002854718 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95087429816 IErMin= 3 ErrMin= 6.14D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 7.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01 0.414D+00 0.572D+00 Coeff: 0.133D-01 0.414D+00 0.572D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=3.72D-04 DE=-2.85D-06 OVMax= 5.02D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.51D-07 CP: 1.00D+00 9.93D-01 5.90D-01 E= -2856.95087718179 Delta-E= -0.000002883631 Rises=F Damp=F DIIS: error= 8.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95087718179 IErMin= 4 ErrMin= 8.73D-06 ErrMax= 8.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 3.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-02 0.240D+00 0.351D+00 0.414D+00 Coeff: -0.435D-02 0.240D+00 0.351D+00 0.414D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=5.06D-05 DE=-2.88D-06 OVMax= 7.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 9.94D-01 5.98D-01 4.95D-01 E= -2856.95087728817 Delta-E= -0.000000106375 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95087728817 IErMin= 5 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.109D+00 0.161D+00 0.225D+00 0.508D+00 Coeff: -0.305D-02 0.109D+00 0.161D+00 0.225D+00 0.508D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.85D-08 MaxDP=8.49D-06 DE=-1.06D-07 OVMax= 1.83D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 1.00D+00 9.94D-01 5.97D-01 4.93D-01 6.93D-01 E= -2856.95087729121 Delta-E= -0.000000003043 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95087729121 IErMin= 6 ErrMin= 4.78D-07 ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 4.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.384D-01 0.574D-01 0.869D-01 0.279D+00 0.539D+00 Coeff: -0.128D-02 0.384D-01 0.574D-01 0.869D-01 0.279D+00 0.539D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=3.18D-06 DE=-3.04D-09 OVMax= 7.17D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 9.94D-01 5.98D-01 4.95D-01 7.34D-01 CP: 7.92D-01 E= -2856.95087729135 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95087729135 IErMin= 7 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-11 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.422D-02 0.663D-02 0.135D-01 0.830D-01 0.344D+00 Coeff-Com: 0.549D+00 Coeff: -0.254D-03 0.422D-02 0.663D-02 0.135D-01 0.830D-01 0.344D+00 Coeff: 0.549D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.42D-06 DE=-1.44D-10 OVMax= 2.55D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.62D-09 CP: 1.00D+00 9.94D-01 5.98D-01 4.98D-01 7.40D-01 CP: 8.55D-01 6.89D-01 E= -2856.95087729157 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95087729157 IErMin= 8 ErrMin= 5.37D-08 ErrMax= 5.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-12 BMatP= 8.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-04-0.303D-02-0.441D-02-0.498D-02 0.536D-02 0.108D+00 Coeff-Com: 0.300D+00 0.599D+00 Coeff: 0.404D-04-0.303D-02-0.441D-02-0.498D-02 0.536D-02 0.108D+00 Coeff: 0.300D+00 0.599D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=3.62D-07 DE=-2.22D-10 OVMax= 4.11D-07 SCF Done: E(RB3LYP) = -2856.95087729 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832586264193D+03 PE=-2.227749501190D+04 EE= 8.795665517885D+03 Leave Link 502 at Sat Mar 29 10:20:16 2014, MaxMem= 1048576000 cpu: 1658.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:20:17 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:20:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:21:13 2014, MaxMem= 1048576000 cpu: 449.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.37506863D+00-2.09358197D-02-1.08396447D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002742375 -0.003999266 -0.001319444 2 6 -0.001302975 0.000710241 0.001736840 3 6 0.000535786 -0.001059541 0.000791153 4 6 0.001178748 -0.000783152 0.000417175 5 6 -0.000453356 0.000459711 -0.000305129 6 1 0.000576818 0.000359153 -0.002024134 7 1 -0.001834260 0.001040783 -0.000297589 8 1 -0.000549494 0.000778175 0.000401745 9 1 -0.002011856 -0.002526263 -0.000157812 10 8 0.000600495 0.000114565 0.002720524 11 8 0.000929948 0.001575880 -0.002111268 12 8 0.002280622 -0.000458494 0.002316340 13 1 0.001949420 0.000965894 0.000947202 14 8 -0.000609277 0.000147218 0.000142948 15 1 0.000274589 -0.000441700 0.000122155 16 6 0.008929095 0.002993514 -0.003612082 17 8 0.000876147 -0.001146501 -0.001184511 18 8 -0.006013208 0.001221074 0.003529393 19 6 -0.003478613 0.000917717 0.001091979 20 1 0.000255636 -0.001386488 0.000737110 21 1 -0.000681302 -0.000135370 -0.001031502 22 1 0.001417697 0.000883736 -0.001462214 23 6 -0.001339002 0.000794268 -0.001694389 24 6 -0.002923863 -0.000469135 0.000030652 25 6 0.001350181 -0.001100475 -0.001378650 26 6 -0.001471828 0.000208798 -0.001102350 27 6 0.003099831 -0.002202845 -0.000499562 28 1 0.001445402 0.000157012 0.001890624 29 1 0.001657707 0.001923627 -0.000693169 30 1 -0.001797517 0.001117975 0.001166956 31 1 0.000005887 0.000182208 0.000561152 32 1 0.000130565 0.001821945 -0.001231242 33 8 -0.001329199 -0.000389188 0.000750450 34 8 -0.000332812 -0.001217100 0.001176294 35 8 -0.003984138 -0.002296020 -0.000006306 36 1 0.002750106 0.000821913 -0.000150983 37 8 0.000756184 -0.000918930 -0.000191090 38 1 -0.000406856 0.000232270 -0.000144071 39 6 0.002555132 0.003812989 -0.000013222 40 8 -0.000051025 -0.001137309 -0.000860632 41 8 -0.002043397 -0.002709753 0.000918893 42 6 0.000100189 0.000334940 0.000662849 43 1 -0.001211420 0.000081530 0.000161698 44 1 0.000570779 0.000615802 -0.001212354 45 1 0.000681162 -0.000857236 0.000620647 46 6 0.000568438 -0.000776421 0.001668912 47 6 -0.000442086 0.000090206 -0.001073273 48 6 0.000393383 0.001272584 -0.001206626 49 6 0.001104981 0.002580386 0.000194354 50 6 -0.000734883 -0.000641838 0.001565002 51 1 0.001259105 -0.000473060 -0.001540755 52 1 -0.000084218 -0.001572377 0.000395099 53 1 -0.001853644 -0.000883519 -0.000934130 54 1 0.000517507 -0.000802621 -0.001645185 55 1 -0.000322712 -0.000566436 0.001882158 56 8 0.001458331 0.001487384 -0.000433103 57 8 0.000910325 0.001915279 -0.000055134 58 8 -0.000566598 0.000522683 0.000627858 59 1 -0.000527612 -0.000188256 0.000267861 60 8 -0.000306572 0.000640483 -0.000406264 61 1 0.000217070 -0.000324069 0.000223319 62 6 -0.001142122 -0.003606454 0.003460283 63 8 0.000443303 0.000763714 -0.000182274 64 8 0.000785049 0.002720038 -0.002493403 65 6 -0.000100489 -0.000775652 -0.000347938 66 1 0.000458292 0.000374352 -0.001012898 67 1 -0.001238736 0.000265018 0.000214166 68 1 0.000979190 0.000049638 0.001169780 69 6 0.000008019 0.000919551 -0.000387343 70 6 0.001122154 0.001062571 0.000588212 71 6 -0.000020455 -0.000751413 0.001102577 72 6 -0.001188609 0.000673450 -0.001366118 73 6 -0.000610693 0.000224206 -0.001571474 74 1 0.001299316 -0.001296661 0.000903884 75 1 -0.000918600 0.000947198 -0.001027710 76 1 0.001113641 -0.000385513 0.001302457 77 1 -0.000854894 -0.000614698 0.001545161 78 1 -0.001293337 -0.000062436 -0.000771886 79 8 -0.000557553 -0.002062814 -0.000377167 80 8 0.000641465 -0.000739701 0.000224608 81 1 -0.000521800 0.000643051 -0.000209664 82 8 0.001197686 -0.000452870 -0.001569143 83 1 -0.000832574 0.000207760 0.001111380 84 8 -0.000355505 -0.000179580 -0.000621671 85 1 0.000437664 -0.001061825 0.000103150 86 6 0.001465398 0.003781723 0.001766677 87 8 0.000911875 0.000422269 -0.000033337 88 8 -0.002294506 -0.002681474 -0.000095280 89 1 0.001135654 0.000297976 -0.001166194 ------------------------------------------------------------------- Cartesian Forces: Max 0.008929095 RMS 0.001475854 Leave Link 716 at Sat Mar 29 10:21:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009496871 RMS 0.001388001 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 = .13880D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.70D-03 DEPred=-3.99D-03 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 1.2000D+00 1.4730D+00 Trust test= 6.77D-01 RLast= 4.91D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00324 0.00328 0.00417 0.00461 Eigenvalues --- 0.00478 0.00499 0.00528 0.00601 0.00660 Eigenvalues --- 0.00948 0.00959 0.01021 0.01039 0.01084 Eigenvalues --- 0.01202 0.01276 0.01293 0.01323 0.01344 Eigenvalues --- 0.01351 0.01379 0.01408 0.01439 0.01459 Eigenvalues --- 0.01462 0.01482 0.01495 0.01515 0.01522 Eigenvalues --- 0.01524 0.01529 0.01565 0.01622 0.01712 Eigenvalues --- 0.01854 0.02008 0.02164 0.02203 0.02233 Eigenvalues --- 0.02260 0.02314 0.02533 0.03031 0.03047 Eigenvalues --- 0.03112 0.03451 0.03568 0.03721 0.03931 Eigenvalues --- 0.04314 0.04456 0.04477 0.04570 0.04621 Eigenvalues --- 0.04658 0.04725 0.04748 0.04833 0.04851 Eigenvalues --- 0.04868 0.04890 0.04921 0.05053 0.05166 Eigenvalues --- 0.05200 0.05209 0.05423 0.05449 0.05579 Eigenvalues --- 0.05650 0.05817 0.05925 0.05936 0.06066 Eigenvalues --- 0.06315 0.06516 0.06535 0.06559 0.06649 Eigenvalues --- 0.06704 0.06814 0.06866 0.06928 0.07022 Eigenvalues --- 0.07103 0.07122 0.07166 0.07440 0.07520 Eigenvalues --- 0.07837 0.08148 0.08231 0.08623 0.09229 Eigenvalues --- 0.09304 0.09688 0.10006 0.10170 0.10226 Eigenvalues --- 0.10254 0.10652 0.10660 0.10687 0.10765 Eigenvalues --- 0.11293 0.11959 0.12288 0.12317 0.12345 Eigenvalues --- 0.12754 0.15174 0.15487 0.15682 0.15856 Eigenvalues --- 0.15900 0.15972 0.15989 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 --- 0.16005 0.16015 0.16028 0.16314 0.16777 Eigenvalues --- 0.16836 0.17064 0.17153 0.17555 0.17933 Eigenvalues --- 0.18234 0.19097 0.19351 0.19422 0.19723 Eigenvalues --- 0.19988 0.20187 0.20570 0.20921 0.21075 Eigenvalues --- 0.21313 0.21471 0.22935 0.24206 0.24717 Eigenvalues --- 0.24892 0.24977 0.24991 0.24996 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25012 0.25268 Eigenvalues --- 0.25768 0.26069 0.26127 0.26217 0.26663 Eigenvalues --- 0.26893 0.26966 0.27143 0.27510 0.27729 Eigenvalues --- 0.27814 0.27873 0.28022 0.28295 0.28364 Eigenvalues --- 0.29829 0.30104 0.30300 0.30434 0.30502 Eigenvalues --- 0.30518 0.30575 0.30629 0.30685 0.30764 Eigenvalues --- 0.30769 0.30827 0.30884 0.30922 0.31024 Eigenvalues --- 0.31084 0.31109 0.31133 0.31211 0.31373 Eigenvalues --- 0.31511 0.31596 0.31697 0.31778 0.31840 Eigenvalues --- 0.31924 0.31938 0.31940 0.31947 0.31973 Eigenvalues --- 0.32480 0.32884 0.33564 0.33833 0.38090 Eigenvalues --- 0.38297 0.38467 0.38906 0.40715 0.40762 Eigenvalues --- 0.40943 0.41063 0.41193 0.41246 0.41399 Eigenvalues --- 0.41599 0.41661 0.41792 0.42622 0.42758 Eigenvalues --- 0.42793 0.43132 0.43456 0.43524 0.43593 Eigenvalues --- 0.44127 0.44714 0.45255 0.46143 0.46806 Eigenvalues --- 0.50282 0.51954 0.52518 0.52816 0.53024 Eigenvalues --- 0.53159 0.53243 0.53358 0.53538 0.53729 Eigenvalues --- 0.53752 0.53947 0.54143 0.54432 0.54749 Eigenvalues --- 0.57105 0.73732 0.87271 0.89900 0.90074 Eigenvalues --- 0.90409 RFO step: Lambda=-6.47263784D-03 EMin= 2.50037887D-03 Quartic linear search produced a step of -0.14810. Iteration 1 RMS(Cart)= 0.16841648 RMS(Int)= 0.00387934 Iteration 2 RMS(Cart)= 0.00985507 RMS(Int)= 0.00045655 Iteration 3 RMS(Cart)= 0.00003687 RMS(Int)= 0.00045602 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00045602 ITry= 1 IFail=0 DXMaxC= 1.08D+00 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52853 0.00023 -0.00016 0.00260 0.00260 2.53113 R2 2.58243 -0.00021 0.00024 0.00049 0.00082 2.58325 R3 2.85216 -0.00226 -0.00083 -0.00175 -0.00258 2.84958 R4 2.93080 -0.00216 0.00135 -0.01337 -0.01220 2.91860 R5 2.06045 0.00271 0.00057 0.00896 0.00953 2.06998 R6 2.69261 0.00060 -0.00033 0.00329 0.00288 2.69548 R7 2.67402 0.00198 0.00037 0.00741 0.00778 2.68180 R8 2.89277 0.00113 0.00059 -0.00100 -0.00047 2.89230 R9 2.07460 0.00176 0.00047 0.00547 0.00594 2.08055 R10 2.65554 0.00275 0.00041 0.00014 0.00055 2.65609 R11 2.84101 -0.00128 -0.00033 -0.00179 -0.00203 2.83898 R12 2.06993 0.00174 0.00050 0.00565 0.00615 2.07608 R13 2.71547 0.00029 -0.00009 -0.00064 -0.00073 2.71474 R14 2.04558 0.00090 0.00017 0.00310 0.00327 2.04885 R15 2.70188 -0.00113 -0.00014 0.00412 0.00398 2.70586 R16 1.84825 0.00118 0.00044 -0.00225 -0.00181 1.84645 R17 1.83332 -0.00008 0.00004 -0.00091 -0.00087 1.83245 R18 2.54815 -0.00069 -0.00033 0.00237 0.00204 2.55019 R19 2.28336 0.00503 0.00067 0.00346 0.00413 2.28749 R20 2.72491 -0.00039 -0.00004 -0.00132 -0.00136 2.72355 R21 2.05856 0.00154 0.00021 0.00592 0.00613 2.06469 R22 2.06332 0.00112 0.00018 0.00459 0.00477 2.06808 R23 2.05489 0.00215 0.00062 0.00482 0.00543 2.06032 R24 2.93762 -0.00098 -0.00018 -0.00177 -0.00196 2.93567 R25 2.06537 0.00223 0.00042 0.00730 0.00772 2.07309 R26 2.70859 0.00000 -0.00020 0.00079 0.00058 2.70917 R27 2.87987 -0.00040 -0.00031 -0.00074 -0.00105 2.87882 R28 2.94998 -0.00204 -0.00020 -0.00544 -0.00564 2.94435 R29 2.05778 0.00197 0.00023 0.00884 0.00907 2.06685 R30 2.69611 -0.00019 0.00021 -0.00165 -0.00144 2.69467 R31 2.65617 0.00162 0.00043 0.00137 0.00180 2.65798 R32 2.91364 -0.00026 -0.00007 -0.00080 -0.00087 2.91277 R33 2.06140 0.00226 0.00038 0.00790 0.00828 2.06968 R34 2.68060 -0.00001 -0.00012 -0.00064 -0.00076 2.67984 R35 2.92833 -0.00029 0.00001 0.00032 0.00034 2.92867 R36 2.05639 0.00238 0.00042 0.00770 0.00812 2.06451 R37 2.70383 0.00000 -0.00019 -0.00066 -0.00085 2.70298 R38 2.05511 0.00047 0.00048 0.00122 0.00170 2.05681 R39 2.70051 0.00087 0.00020 0.00078 0.00098 2.70149 R40 1.83174 0.00026 0.00000 0.00005 0.00005 1.83179 R41 1.83950 -0.00022 0.00007 -0.00118 -0.00111 1.83839 R42 2.52500 0.00064 0.00028 0.00142 0.00170 2.52670 R43 2.28866 0.00336 0.00029 0.00378 0.00407 2.29273 R44 2.72105 -0.00029 -0.00028 0.00052 0.00024 2.72129 R45 2.06209 0.00121 0.00020 0.00442 0.00462 2.06671 R46 2.05569 0.00138 0.00023 0.00526 0.00549 2.06118 R47 2.06170 0.00124 0.00022 0.00446 0.00468 2.06638 R48 2.90669 0.00241 0.00054 -0.00043 0.00013 2.90681 R49 2.06884 0.00204 0.00048 0.00622 0.00670 2.07554 R50 2.71534 -0.00098 -0.00006 -0.00216 -0.00222 2.71311 R51 2.87707 -0.00020 -0.00029 -0.00084 -0.00113 2.87594 R52 2.93859 0.00068 -0.00006 0.00403 0.00397 2.94255 R53 2.05928 0.00197 0.00056 0.00556 0.00612 2.06540 R54 2.69950 -0.00075 -0.00030 0.00075 0.00045 2.69995 R55 2.65255 0.00096 0.00053 0.00029 0.00082 2.65338 R56 2.90066 0.00032 0.00038 -0.00013 0.00024 2.90090 R57 2.06905 0.00161 0.00038 0.00550 0.00588 2.07493 R58 2.67446 -0.00124 0.00018 -0.00399 -0.00382 2.67064 R59 2.96203 -0.00202 0.00045 -0.00791 -0.00746 2.95457 R60 2.05891 0.00209 0.00044 0.00701 0.00745 2.06637 R61 2.69005 -0.00016 -0.00051 0.00153 0.00102 2.69107 R62 2.05871 0.00153 0.00035 0.00539 0.00574 2.06445 R63 2.70445 -0.00029 0.00015 -0.00083 -0.00068 2.70377 R64 1.84136 -0.00035 -0.00008 -0.00033 -0.00041 1.84095 R65 1.83556 -0.00007 0.00003 -0.00071 -0.00068 1.83488 R66 2.53596 0.00044 0.00021 0.00135 0.00156 2.53752 R67 2.28619 0.00270 0.00028 0.00339 0.00367 2.28986 R68 2.72812 -0.00009 -0.00009 -0.00051 -0.00060 2.72752 R69 2.06191 0.00117 0.00020 0.00438 0.00458 2.06649 R70 2.06025 0.00127 0.00019 0.00472 0.00492 2.06517 R71 2.05482 0.00149 0.00025 0.00560 0.00584 2.06066 R72 2.91206 0.00109 -0.00017 0.00453 0.00436 2.91642 R73 2.06575 0.00197 0.00042 0.00666 0.00708 2.07283 R74 2.70654 -0.00109 -0.00007 -0.00321 -0.00328 2.70326 R75 2.92714 -0.00180 -0.00093 -0.00166 -0.00260 2.92455 R76 2.93305 -0.00007 -0.00001 -0.00132 -0.00132 2.93173 R77 2.06589 0.00144 0.00035 0.00502 0.00537 2.07126 R78 2.73738 0.00095 -0.00016 0.00209 0.00192 2.73930 R79 2.60881 0.00003 0.00053 -0.00196 -0.00143 2.60739 R80 2.91181 0.00001 0.00014 -0.00064 -0.00049 2.91132 R81 2.06920 0.00157 0.00040 0.00485 0.00526 2.07446 R82 2.69806 -0.00009 -0.00033 0.00102 0.00069 2.69875 R83 2.90693 -0.00128 -0.00002 -0.00288 -0.00291 2.90402 R84 2.06639 0.00172 0.00043 0.00590 0.00634 2.07272 R85 2.66519 -0.00087 -0.00019 -0.00160 -0.00179 2.66340 R86 2.06491 0.00177 0.00039 0.00572 0.00611 2.07102 R87 1.84582 -0.00030 -0.00032 0.00089 0.00057 1.84639 R88 1.83360 -0.00044 0.00002 -0.00117 -0.00115 1.83245 R89 1.84764 -0.00069 -0.00010 -0.00099 -0.00109 1.84655 R90 2.52518 0.00220 0.00034 0.00373 0.00407 2.52925 R91 2.28409 0.00345 0.00037 0.00389 0.00426 2.28835 R92 1.85828 0.00075 -0.00008 0.00123 0.00114 1.85943 A1 2.15822 0.00218 0.00061 0.00392 0.00442 2.16264 A2 2.11892 0.00078 0.00008 0.00164 0.00178 2.12070 A3 2.00605 -0.00296 -0.00070 -0.00556 -0.00620 1.99984 A4 1.89535 0.00329 0.00160 -0.00433 -0.00268 1.89267 A5 2.02102 -0.00058 0.00033 -0.00755 -0.00779 2.01323 A6 1.94570 -0.00950 -0.00010 -0.01620 -0.01599 1.92971 A7 1.86056 -0.00185 -0.00135 -0.00116 -0.00241 1.85815 A8 1.83519 0.00145 -0.00127 0.00699 0.00555 1.84073 A9 1.89506 0.00767 0.00055 0.02399 0.02471 1.91976 A10 1.94031 0.00165 0.00156 -0.00955 -0.00852 1.93179 A11 1.84727 0.00011 0.00012 0.00274 0.00308 1.85034 A12 1.98477 -0.00365 -0.00099 -0.00530 -0.00618 1.97860 A13 1.86835 -0.00090 0.00033 0.00402 0.00444 1.87278 A14 1.87582 0.00145 -0.00182 0.00961 0.00800 1.88382 A15 1.94475 0.00148 0.00096 -0.00139 -0.00056 1.94419 A16 1.93772 -0.00039 0.00033 -0.00729 -0.00711 1.93060 A17 1.86055 0.00141 -0.00099 0.01542 0.01453 1.87507 A18 1.84613 -0.00054 0.00150 -0.00802 -0.00654 1.83959 A19 1.92114 -0.00039 -0.00072 0.00368 0.00308 1.92422 A20 1.95700 0.00032 0.00003 -0.00107 -0.00112 1.95588 A21 1.93782 -0.00036 -0.00014 -0.00244 -0.00258 1.93524 A22 2.10138 -0.00091 0.00027 -0.00395 -0.00380 2.09758 A23 2.06477 0.00083 0.00028 0.00341 0.00372 2.06849 A24 2.11703 0.00008 -0.00054 0.00055 0.00004 2.11707 A25 2.11564 -0.00121 -0.00011 -0.00701 -0.00773 2.10791 A26 2.11552 0.00618 0.00044 0.02651 0.02695 2.14246 A27 1.88842 0.00286 0.00311 -0.00997 -0.00686 1.88156 A28 1.87704 0.00025 0.00050 -0.00190 -0.00140 1.87564 A29 2.11720 -0.00614 -0.00240 0.00107 -0.00707 2.11013 A30 2.09231 0.00247 0.00077 0.00983 0.00483 2.09714 A31 2.07100 0.00401 0.00185 0.00249 -0.00141 2.06958 A32 2.19861 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-0.00008 -0.00101 0.00001 -0.00099 -0.43354 D142 -2.47852 -0.00045 -0.00151 0.00071 -0.00079 -2.47931 D143 1.66540 -0.00067 -0.00117 -0.00280 -0.00397 1.66143 D144 -2.56507 0.00140 -0.00034 0.00791 0.00759 -2.55748 D145 1.67215 0.00103 -0.00083 0.00861 0.00779 1.67994 D146 -0.46712 0.00081 -0.00050 0.00510 0.00461 -0.46251 D147 -0.71691 -0.00016 0.00137 -0.00358 -0.00220 -0.71911 D148 -2.81379 0.00009 0.00127 -0.00295 -0.00164 -2.81544 D149 1.39529 0.00143 0.00059 0.00489 0.00546 1.40076 D150 -2.37907 -0.00041 -0.00067 -0.00936 -0.01008 -2.38915 D151 -0.25239 0.00067 -0.00057 0.00149 0.00093 -0.25147 D152 1.75679 -0.00062 0.00000 -0.00990 -0.00985 1.74694 D153 1.03958 0.00022 -0.00244 0.01410 0.01167 1.05125 D154 3.13448 -0.00001 -0.00189 0.01178 0.00990 -3.13881 D155 -1.12505 0.00011 -0.00206 0.01042 0.00837 -1.11669 D156 3.07842 0.00036 -0.00158 0.01173 0.01016 3.08858 D157 -1.10987 0.00013 -0.00102 0.00941 0.00838 -1.10149 D158 0.91378 0.00024 -0.00119 0.00805 0.00685 0.92064 D159 -1.10581 0.00009 -0.00240 0.01316 0.01077 -1.09504 D160 0.98909 -0.00014 -0.00184 0.01083 0.00899 0.99808 D161 3.01274 -0.00003 -0.00201 0.00948 0.00746 3.02020 D162 1.16360 0.00027 0.00023 0.00984 0.01009 1.17369 D163 -3.01130 0.00027 0.00091 0.00516 0.00605 -3.00524 D164 -0.94232 0.00011 0.00016 0.00710 0.00726 -0.93506 D165 -2.56755 -0.00077 0.00631 -0.02539 -0.01908 -2.58663 D166 -0.49194 -0.00009 0.00554 -0.01926 -0.01371 -0.50564 D167 1.61047 -0.00025 0.00649 -0.02890 -0.02240 1.58808 D168 1.62726 -0.00080 0.00663 -0.03239 -0.02576 1.60150 D169 -2.58031 -0.00012 0.00587 -0.02625 -0.02039 -2.60070 D170 -0.47790 -0.00028 0.00681 -0.03589 -0.02908 -0.50698 D171 -0.42976 -0.00043 0.00682 -0.02989 -0.02306 -0.45282 D172 1.64585 0.00025 0.00606 -0.02375 -0.01769 1.62816 D173 -2.53492 0.00009 0.00700 -0.03339 -0.02638 -2.56130 D174 1.49201 -0.00044 0.00002 -0.00973 -0.00972 1.48228 D175 -0.66350 -0.00029 -0.00059 -0.00596 -0.00654 -0.67004 D176 -2.74658 0.00001 -0.00074 -0.00219 -0.00293 -2.74950 D177 2.62536 0.00237 0.00081 0.07066 0.07151 2.69687 D178 -1.54616 0.00184 0.00054 0.06627 0.06678 -1.47938 D179 0.56421 0.00067 0.00053 0.05376 0.05428 0.61849 D180 -3.13243 -0.00075 -0.00103 -0.03507 -0.03604 3.11472 D181 0.04789 0.00068 0.00039 0.03717 0.03750 0.08538 D182 -1.09355 0.00000 -0.00064 0.00514 0.00451 -1.08904 D183 1.01179 0.00011 -0.00044 0.00531 0.00487 1.01667 D184 3.09712 0.00010 -0.00052 0.00558 0.00507 3.10218 D185 -2.61616 -0.00103 -0.00111 -0.00580 -0.00696 -2.62312 D186 1.54450 0.00049 -0.00086 0.00340 0.00253 1.54704 D187 -0.55161 0.00046 -0.00108 0.00693 0.00586 -0.54575 D188 1.64103 -0.00154 -0.00183 -0.00634 -0.00820 1.63283 D189 -0.48149 -0.00002 -0.00158 0.00287 0.00130 -0.48020 D190 -2.57761 -0.00004 -0.00180 0.00639 0.00462 -2.57299 D191 -0.55326 -0.00035 -0.00071 0.00100 0.00027 -0.55299 D192 -2.67578 0.00117 -0.00046 0.01020 0.00976 -2.66602 D193 1.51129 0.00115 -0.00068 0.01372 0.01309 1.52438 D194 -0.61286 -0.00015 0.00203 -0.00917 -0.00714 -0.62000 D195 -2.66815 -0.00048 0.00135 -0.01385 -0.01248 -2.68063 D196 1.60484 0.00047 0.00116 -0.00777 -0.00660 1.59824 D197 2.43377 -0.00012 -0.00039 0.00368 0.00330 2.43707 D198 -0.71619 -0.00054 -0.00041 -0.01741 -0.01784 -0.73403 D199 -1.77757 0.00064 -0.00002 0.01395 0.01394 -1.76363 D200 1.35565 0.00022 -0.00005 -0.00714 -0.00720 1.34845 D201 0.21066 -0.00009 0.00013 0.00700 0.00718 0.21783 D202 -2.93931 -0.00051 0.00011 -0.01408 -0.01397 -2.95327 D203 1.58790 0.00001 0.00032 -0.00157 -0.00125 1.58664 D204 -0.50189 -0.00012 0.00013 -0.00296 -0.00283 -0.50472 D205 -2.60963 -0.00005 0.00016 -0.00277 -0.00261 -2.61224 D206 -0.52239 0.00017 -0.00003 0.00183 0.00180 -0.52059 D207 -2.61217 0.00004 -0.00022 0.00044 0.00022 -2.61196 D208 1.56327 0.00011 -0.00019 0.00062 0.00044 1.56371 D209 -2.59837 0.00006 -0.00019 0.00232 0.00214 -2.59624 D210 1.59503 -0.00006 -0.00037 0.00093 0.00056 1.59559 D211 -0.51271 0.00001 -0.00034 0.00112 0.00078 -0.51193 D212 1.15638 0.00000 -0.00122 0.00779 0.00657 1.16295 D213 -0.97572 0.00026 -0.00120 0.01049 0.00929 -0.96643 D214 -3.00125 0.00010 -0.00085 0.00772 0.00688 -2.99437 D215 0.88029 -0.00048 0.00410 -0.03422 -0.03012 0.85016 D216 3.01574 -0.00054 0.00360 -0.03240 -0.02880 2.98694 D217 -1.22197 -0.00039 0.00365 -0.03257 -0.02892 -1.25089 D218 -0.51232 -0.00066 0.00025 -0.00913 -0.00887 -0.52119 D219 1.52811 -0.00004 0.00033 -0.00215 -0.00182 1.52629 D220 -2.72757 0.00048 0.00047 0.00216 0.00264 -2.72493 D221 1.57528 -0.00061 -0.00006 -0.00642 -0.00648 1.56880 D222 -2.66748 0.00000 0.00002 0.00056 0.00057 -2.66691 D223 -0.63997 0.00052 0.00016 0.00486 0.00503 -0.63495 D224 -2.62553 -0.00040 0.00013 -0.00482 -0.00468 -2.63021 D225 -0.58510 0.00022 0.00021 0.00216 0.00237 -0.58273 D226 1.44241 0.00074 0.00035 0.00647 0.00682 1.44923 D227 1.45359 0.00080 -0.00764 0.06504 0.05741 1.51100 D228 -2.69504 0.00061 -0.00773 0.06193 0.05420 -2.64084 D229 -0.63290 0.00090 -0.00731 0.06378 0.05647 -0.57644 D230 -1.05117 -0.00052 0.00025 0.00458 0.00483 -1.04634 D231 1.03753 0.00048 0.00043 0.00707 0.00749 1.04502 D232 3.12598 0.00067 0.00057 0.01236 0.01290 3.13888 D233 -3.07932 -0.00086 0.00009 -0.00270 -0.00261 -3.08193 D234 -0.99062 0.00015 0.00026 -0.00021 0.00005 -0.99057 D235 1.09783 0.00034 0.00040 0.00508 0.00546 1.10329 D236 1.16873 -0.00052 0.00041 -0.00347 -0.00304 1.16569 D237 -3.02575 0.00049 0.00059 -0.00099 -0.00038 -3.02614 D238 -0.93730 0.00067 0.00073 0.00430 0.00503 -0.93228 D239 1.03245 0.00022 0.00002 0.01129 0.01131 1.04375 D240 -1.16494 0.00051 -0.00004 0.02022 0.02018 -1.14476 D241 3.06563 0.00064 0.00026 0.01759 0.01785 3.08348 D242 -0.00786 -0.00017 0.00078 -0.01356 -0.01272 -0.02058 D243 -3.14113 0.00024 0.00080 0.00737 0.00812 -3.13300 Item Value Threshold Converged? Maximum Force 0.009497 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 1.083715 0.001800 NO RMS Displacement 0.170118 0.001200 NO Predicted change in Energy=-4.451538D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:21:14 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.096954 0.195083 1.220204 2 6 0 -6.013057 -0.041323 -0.940324 3 6 0 -6.833255 1.185292 -1.396441 4 6 0 -8.215740 1.185738 -0.739714 5 6 0 -8.099466 0.941053 0.737985 6 1 0 -6.985492 1.063085 -2.479972 7 1 0 -8.669204 2.168552 -0.927871 8 1 0 -8.811345 1.365551 1.436931 9 1 0 -6.361267 -0.917704 -1.497621 10 8 0 -6.125358 -0.371011 0.442890 11 8 0 -4.647139 0.113235 -1.292979 12 8 0 -6.213295 2.411607 -1.100894 13 1 0 -5.353211 2.430891 -1.564148 14 8 0 -8.953253 0.146204 -1.402431 15 1 0 -9.765778 -0.003228 -0.894715 16 6 0 -6.960710 -0.082776 2.696040 17 8 0 -6.354691 -1.205059 3.136929 18 8 0 -7.505577 0.636328 3.503068 19 6 0 -6.022046 -2.343409 2.317981 20 1 0 -5.908853 -3.165728 3.028421 21 1 0 -6.828728 -2.575768 1.615878 22 1 0 -5.092710 -2.188857 1.769211 23 6 0 -2.379018 -0.402378 -0.690816 24 6 0 -0.840277 1.393040 -0.869882 25 6 0 -1.814660 2.205782 0.034353 26 6 0 -3.267065 1.947939 -0.412701 27 6 0 -3.633026 0.443851 -0.337706 28 1 0 -1.839933 -0.673208 0.225436 29 1 0 -1.618545 3.273731 -0.109007 30 1 0 -3.926813 2.514372 0.248683 31 1 0 -3.957057 0.195783 0.671311 32 1 0 -0.413785 2.009850 -1.666057 33 8 0 -1.511518 0.339786 -1.557961 34 8 0 0.184091 0.895802 -0.044183 35 8 0 -1.662084 1.939235 1.418808 36 1 0 -1.216773 1.083566 1.514457 37 8 0 -3.493469 2.479923 -1.721000 38 1 0 -3.121990 1.840368 -2.352966 39 6 0 -2.797962 -1.726451 -1.316985 40 8 0 -2.514195 -1.818651 -2.620344 41 8 0 -3.336749 -2.595203 -0.663546 42 6 0 -2.924683 -3.045368 -3.253110 43 1 0 -4.010924 -3.157358 -3.192957 44 1 0 -2.602775 -2.959341 -4.291697 45 1 0 -2.448714 -3.903056 -2.769867 46 6 0 2.582799 0.791831 -0.342185 47 6 0 3.511441 -1.102609 0.714061 48 6 0 2.612812 -1.914471 -0.264714 49 6 0 1.198782 -1.317017 -0.255974 50 6 0 1.222589 0.177546 -0.714476 51 1 0 3.300049 0.523728 -1.129582 52 1 0 2.555095 -2.943228 0.114685 53 1 0 0.565255 -1.887572 -0.940661 54 1 0 1.079237 0.237563 -1.795823 55 1 0 3.494613 -1.539591 1.715723 56 8 0 3.028226 0.228864 0.901178 57 8 0 4.823376 -1.063997 0.215210 58 8 0 3.089394 -1.891777 -1.594980 59 1 0 3.928363 -2.386932 -1.594108 60 8 0 0.636094 -1.477056 1.042372 61 1 0 0.939653 -0.727188 1.579346 62 6 0 2.541633 2.311983 -0.282471 63 8 0 3.325856 2.816101 0.683946 64 8 0 1.954016 2.979085 -1.105879 65 6 0 3.354334 4.256817 0.766143 66 1 0 3.759914 4.681994 -0.156112 67 1 0 2.344922 4.643182 0.927732 68 1 0 3.997149 4.483802 1.617234 69 6 0 7.110424 -1.821174 0.379257 70 6 0 7.373548 0.440855 -0.427206 71 6 0 6.710174 1.095601 0.812993 72 6 0 6.258526 0.046189 1.846534 73 6 0 5.889554 -1.271192 1.146577 74 1 0 7.689647 -2.456288 1.060663 75 1 0 5.829667 1.659786 0.479124 76 1 0 7.116323 -0.146268 2.502428 77 1 0 5.574361 -2.003256 1.898784 78 1 0 6.633214 0.230502 -1.207596 79 8 0 8.018378 -0.798210 -0.039675 80 8 0 8.343714 1.250543 -0.981234 81 1 0 8.902091 1.533819 -0.231148 82 8 0 7.640460 1.963997 1.461047 83 1 0 7.583188 2.832496 1.033577 84 8 0 5.221800 0.509855 2.681190 85 1 0 4.453815 0.743634 2.124083 86 6 0 6.718161 -2.694949 -0.836362 87 8 0 7.485873 -2.489608 -1.913316 88 8 0 5.824896 -3.512293 -0.816184 89 1 0 8.133343 -1.788940 -1.672409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1282298 0.0229351 0.0220269 Leave Link 202 at Sat Mar 29 10:21:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7776.5856143256 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:21:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 686 695 706 707 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:21:16 2014, MaxMem= 1048576000 cpu: 20.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:21:17 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000728 0.005786 -0.004830 Rot= 0.999997 -0.002272 -0.000416 -0.000810 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= -2856.85698011551 Leave Link 401 at Sat Mar 29 10:21:22 2014, MaxMem= 1048576000 cpu: 45.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.85594312554 DIIS: error= 3.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.85594312554 IErMin= 1 ErrMin= 3.97D-03 ErrMax= 3.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-02 BMatP= 5.34D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.353 Goal= None Shift= 0.000 GapD= 1.353 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.77D-04 MaxDP=3.82D-02 OVMax= 4.53D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.77D-04 CP: 9.99D-01 E= -2856.95142430423 Delta-E= -0.095481178692 Rises=F Damp=F DIIS: error= 9.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95142430423 IErMin= 2 ErrMin= 9.13D-04 ErrMax= 9.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 5.34D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.13D-03 Coeff-Com: -0.480D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.476D-01 0.105D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.13D-05 MaxDP=9.68D-03 DE=-9.55D-02 OVMax= 1.12D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.53D-05 CP: 9.99D-01 1.07D+00 E= -2856.95093011610 Delta-E= 0.000494188129 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95142430423 IErMin= 2 ErrMin= 9.13D-04 ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-03 BMatP= 1.26D-03 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01 Coeff-Com: -0.483D-01 0.658D+00 0.390D+00 Coeff-En: 0.000D+00 0.586D+00 0.414D+00 Coeff: -0.926D-02 0.600D+00 0.409D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.24D-05 MaxDP=8.94D-03 DE= 4.94D-04 OVMax= 9.74D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.92D-05 CP: 9.99D-01 1.08D+00 3.58D-01 E= -2856.95279744165 Delta-E= -0.001867325551 Rises=F Damp=F DIIS: error= 6.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95279744165 IErMin= 4 ErrMin= 6.27D-04 ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-04 BMatP= 1.26D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 Coeff-Com: -0.181D-01 0.201D+00 0.255D+00 0.562D+00 Coeff-En: 0.000D+00 0.000D+00 0.748D-01 0.925D+00 Coeff: -0.180D-01 0.199D+00 0.254D+00 0.564D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=2.70D-03 DE=-1.87D-03 OVMax= 3.07D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.10D-05 CP: 9.99D-01 1.08D+00 4.84D-01 6.95D-01 E= -2856.95296390295 Delta-E= -0.000166461301 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95296390295 IErMin= 5 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 2.37D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.557D-02 0.481D-01 0.115D+00 0.360D+00 0.482D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.229D-01 0.977D+00 Coeff: -0.557D-02 0.481D-01 0.115D+00 0.359D+00 0.483D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=4.58D-04 DE=-1.66D-04 OVMax= 7.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95282895041 Delta-E= 0.000134952546 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95282895041 IErMin= 1 ErrMin= 6.58D-05 ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-06 BMatP= 8.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=4.58D-04 DE= 1.35D-04 OVMax= 4.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.95283413438 Delta-E= -0.000005183976 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95283413438 IErMin= 2 ErrMin= 4.10D-05 ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 8.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D+00 0.671D+00 Coeff: 0.329D+00 0.671D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=4.33D-04 DE=-5.18D-06 OVMax= 5.72D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 9.95D-01 E= -2856.95283413373 Delta-E= 0.000000000657 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95283413438 IErMin= 2 ErrMin= 4.10D-05 ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-02 0.500D+00 0.492D+00 Coeff: 0.867D-02 0.500D+00 0.492D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.78D-04 DE= 6.57D-10 OVMax= 3.72D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 1.01D+00 5.06D-01 E= -2856.95283644475 Delta-E= -0.000002311022 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95283644475 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-02 0.300D+00 0.316D+00 0.387D+00 Coeff: -0.420D-02 0.300D+00 0.316D+00 0.387D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=5.10D-05 DE=-2.31D-06 OVMax= 6.83D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.01D+00 5.21D-01 4.83D-01 E= -2856.95283654903 Delta-E= -0.000000104277 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95283654903 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-02 0.125D+00 0.134D+00 0.209D+00 0.535D+00 Coeff: -0.298D-02 0.125D+00 0.134D+00 0.209D+00 0.535D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.02D-08 MaxDP=6.51D-06 DE=-1.04D-07 OVMax= 8.17D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.25D-08 CP: 1.00D+00 1.01D+00 5.19D-01 5.00D-01 7.42D-01 E= -2856.95283655237 Delta-E= -0.000000003345 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95283655237 IErMin= 6 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-03 0.292D-01 0.321D-01 0.585D-01 0.228D+00 0.653D+00 Coeff: -0.933D-03 0.292D-01 0.321D-01 0.585D-01 0.228D+00 0.653D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=1.68D-06 DE=-3.35D-09 OVMax= 3.16D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.01D+00 5.20D-01 5.05D-01 7.83D-01 CP: 9.16D-01 E= -2856.95283655268 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95283655268 IErMin= 7 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-04-0.215D-02-0.198D-02 0.218D-02 0.520D-01 0.395D+00 Coeff-Com: 0.556D+00 Coeff: -0.886D-04-0.215D-02-0.198D-02 0.218D-02 0.520D-01 0.395D+00 Coeff: 0.556D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.38D-06 DE=-3.09D-10 OVMax= 1.78D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.45D-09 CP: 1.00D+00 1.01D+00 5.20D-01 5.09D-01 8.00D-01 CP: 9.71D-01 6.70D-01 E= -2856.95283655269 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95283655269 IErMin= 8 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 6.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.937D-04-0.631D-02-0.668D-02-0.829D-02-0.367D-02 0.152D+00 Coeff-Com: 0.365D+00 0.507D+00 Coeff: 0.937D-04-0.631D-02-0.668D-02-0.829D-02-0.367D-02 0.152D+00 Coeff: 0.365D+00 0.507D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=5.66D-07 DE=-7.28D-12 OVMax= 7.58D-07 SCF Done: E(RB3LYP) = -2856.95283655 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0086 KE= 2.832460865019D+03 PE=-2.224557302822D+04 EE= 8.779573712319D+03 Leave Link 502 at Sat Mar 29 10:24:49 2014, MaxMem= 1048576000 cpu: 1649.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:24:50 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:24:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:25:47 2014, MaxMem= 1048576000 cpu: 451.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.40756579D+00 4.87660100D-02-1.07252001D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003801680 0.000767362 -0.000215933 2 6 -0.002266013 -0.001115508 -0.001147933 3 6 -0.000480113 0.001191480 -0.000695841 4 6 0.000918666 0.000140936 -0.000717176 5 6 -0.000280487 0.000690006 0.001171156 6 1 0.000815708 0.000051347 0.000029213 7 1 -0.000075947 -0.000479073 0.000013616 8 1 0.000481575 -0.000226962 -0.000151708 9 1 0.000290399 0.000019372 0.000736260 10 8 0.005954599 0.003334484 0.000211362 11 8 0.000956450 -0.002548081 0.000528501 12 8 -0.002359983 -0.001261653 0.003623743 13 1 0.002755045 0.001944491 -0.001131807 14 8 -0.001268872 -0.000100599 -0.000341474 15 1 -0.000320062 -0.000641509 0.000191731 16 6 -0.015193639 -0.008499001 -0.000670269 17 8 0.005551314 0.001441755 -0.000994731 18 8 0.004294766 0.005266450 0.000801816 19 6 -0.001272388 0.000290394 0.000118589 20 1 0.000034084 0.000410854 -0.000531230 21 1 0.000895097 0.000004400 0.000353822 22 1 0.000296572 -0.000398324 -0.000470237 23 6 -0.001072204 -0.000638090 -0.000306065 24 6 -0.001887295 0.000476585 -0.001968825 25 6 0.001494665 0.001935918 -0.001816854 26 6 -0.001587375 0.002534752 0.002894106 27 6 -0.000685895 -0.001627223 -0.000771646 28 1 0.000040832 0.000728802 -0.000504570 29 1 0.001157308 -0.000454425 -0.000324624 30 1 -0.000051400 -0.000437095 -0.000530244 31 1 -0.001454605 -0.000940644 0.000178223 32 1 -0.000796019 -0.000229635 0.000664581 33 8 -0.000951404 0.000412223 0.001103500 34 8 0.000635225 -0.001008077 0.000837992 35 8 -0.004484162 -0.002587282 0.000345868 36 1 0.003031232 0.001142598 0.000134511 37 8 0.002614839 -0.000480196 -0.000396784 38 1 -0.000414571 -0.000136946 -0.000750415 39 6 -0.000378096 -0.001751451 0.000476184 40 8 0.000717617 0.000493224 -0.000500927 41 8 -0.000294698 0.001167166 0.000217712 42 6 -0.000152190 -0.000228001 0.000159248 43 1 0.000487106 0.000019511 -0.000002655 44 1 -0.000093503 0.000161639 0.000621365 45 1 -0.000232774 0.000361221 -0.000192631 46 6 -0.000734352 0.000722738 0.001087285 47 6 0.001256178 -0.001072472 0.001550194 48 6 0.000019851 0.000374528 -0.000109869 49 6 -0.001184942 -0.000350116 -0.000301918 50 6 -0.000235492 -0.000376638 -0.000166059 51 1 -0.000107679 0.001100326 0.000321423 52 1 -0.000136074 0.000248260 -0.000071624 53 1 0.000372322 -0.000061625 0.000636101 54 1 0.000550333 -0.000688940 0.000373637 55 1 -0.000239839 -0.000427253 -0.000478343 56 8 -0.002118184 0.000610340 -0.000929029 57 8 -0.000876245 -0.002827430 -0.002378082 58 8 0.001228032 -0.000646155 0.000746021 59 1 0.001038252 0.000750812 -0.001031372 60 8 -0.001108835 0.001702347 -0.000809146 61 1 0.000447467 -0.000162914 0.000563827 62 6 0.005493701 -0.000190358 -0.004368153 63 8 -0.002117973 -0.000184049 0.001438950 64 8 -0.001762759 -0.000071497 0.001640128 65 6 0.000019037 0.000341734 0.000003467 66 1 -0.000257864 -0.000194471 0.000346580 67 1 0.000565448 0.000022876 0.000026548 68 1 -0.000468913 -0.000116413 -0.000382921 69 6 -0.000210598 0.000168944 -0.001007671 70 6 0.000837739 0.000881638 -0.000351554 71 6 -0.001151232 0.000185462 0.000377312 72 6 0.000455151 0.000378314 0.000449096 73 6 0.000753712 -0.000352367 0.000879241 74 1 -0.000670687 0.000053922 -0.000288642 75 1 0.001012706 -0.000352992 -0.000227379 76 1 -0.000333685 0.000168737 -0.000300506 77 1 0.000103163 -0.000163165 -0.000540816 78 1 0.000187792 0.000215083 0.000235266 79 8 -0.000203291 -0.000113471 0.000537560 80 8 0.000451575 -0.000381333 -0.000322424 81 1 -0.001057909 0.000272035 0.000029839 82 8 0.001450991 -0.000022364 -0.000958081 83 1 -0.000700497 0.000105307 0.000849113 84 8 0.000673308 -0.000277510 0.001597961 85 1 0.000698857 0.001417533 -0.000265174 86 6 -0.000307105 -0.001269355 0.000523476 87 8 0.000250965 0.000813414 -0.000065595 88 8 -0.000512916 0.001042189 0.000469279 89 1 -0.000540594 -0.000470843 0.000393536 ------------------------------------------------------------------- Cartesian Forces: Max 0.015193639 RMS 0.001667539 Leave Link 716 at Sat Mar 29 10:25:47 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 0.007541582 RMS 0.001170639 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 = .11706D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.96D-03 DEPred=-4.45D-03 R= 4.40D-01 Trust test= 4.40D-01 RLast= 5.45D-01 DXMaxT set to 1.20D+00 ITU= 0 1 0 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00325 0.00329 0.00411 0.00465 Eigenvalues --- 0.00482 0.00502 0.00528 0.00602 0.00660 Eigenvalues --- 0.00922 0.00957 0.01034 0.01037 0.01131 Eigenvalues --- 0.01183 0.01276 0.01293 0.01336 0.01352 Eigenvalues --- 0.01365 0.01377 0.01424 0.01447 0.01456 Eigenvalues --- 0.01466 0.01483 0.01495 0.01516 0.01522 Eigenvalues --- 0.01523 0.01563 0.01582 0.01619 0.01712 Eigenvalues --- 0.01860 0.02163 0.02203 0.02207 0.02252 Eigenvalues --- 0.02296 0.02366 0.02986 0.03039 0.03111 Eigenvalues --- 0.03374 0.03560 0.03705 0.03851 0.04069 Eigenvalues --- 0.04392 0.04460 0.04499 0.04583 0.04624 Eigenvalues --- 0.04669 0.04732 0.04769 0.04835 0.04856 Eigenvalues --- 0.04893 0.04899 0.04915 0.05022 0.05190 Eigenvalues --- 0.05195 0.05210 0.05430 0.05533 0.05591 Eigenvalues --- 0.05650 0.05863 0.05927 0.06046 0.06053 Eigenvalues --- 0.06335 0.06520 0.06527 0.06581 0.06655 Eigenvalues --- 0.06759 0.06803 0.06851 0.06934 0.07066 Eigenvalues --- 0.07105 0.07132 0.07349 0.07429 0.07576 Eigenvalues --- 0.07786 0.08204 0.08259 0.08601 0.09236 Eigenvalues --- 0.09399 0.09689 0.10045 0.10093 0.10236 Eigenvalues --- 0.10264 0.10622 0.10681 0.10704 0.10756 Eigenvalues --- 0.11256 0.11924 0.12089 0.12253 0.12319 Eigenvalues --- 0.12898 0.15206 0.15537 0.15603 0.15746 Eigenvalues --- 0.15857 0.15972 0.15977 0.15986 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 --- 0.16006 0.16015 0.16086 0.16328 0.16755 Eigenvalues --- 0.16810 0.17106 0.17455 0.17545 0.18102 Eigenvalues --- 0.18373 0.19093 0.19251 0.19460 0.19775 Eigenvalues --- 0.20063 0.20213 0.20902 0.21029 0.21219 Eigenvalues --- 0.21391 0.22146 0.22616 0.24188 0.24682 Eigenvalues --- 0.24901 0.24939 0.24955 0.24975 0.24995 Eigenvalues --- 0.24997 0.25000 0.25000 0.25246 0.25522 Eigenvalues --- 0.25820 0.26087 0.26129 0.26257 0.26565 Eigenvalues --- 0.26821 0.26940 0.27359 0.27473 0.27687 Eigenvalues --- 0.27799 0.27843 0.28047 0.28344 0.28392 Eigenvalues --- 0.29745 0.30106 0.30308 0.30437 0.30501 Eigenvalues --- 0.30522 0.30570 0.30636 0.30699 0.30754 Eigenvalues --- 0.30815 0.30839 0.30880 0.30898 0.31030 Eigenvalues --- 0.31084 0.31109 0.31133 0.31211 0.31370 Eigenvalues --- 0.31535 0.31604 0.31690 0.31777 0.31839 Eigenvalues --- 0.31924 0.31936 0.31940 0.31947 0.31968 Eigenvalues --- 0.32582 0.33097 0.33564 0.34048 0.38191 Eigenvalues --- 0.38358 0.38536 0.39732 0.40720 0.40759 Eigenvalues --- 0.40944 0.41060 0.41186 0.41342 0.41408 Eigenvalues --- 0.41598 0.41756 0.41901 0.42539 0.42763 Eigenvalues --- 0.42800 0.43173 0.43452 0.43587 0.43592 Eigenvalues --- 0.44129 0.44519 0.44776 0.46118 0.46806 Eigenvalues --- 0.50238 0.51930 0.52513 0.52797 0.53143 Eigenvalues --- 0.53168 0.53242 0.53364 0.53453 0.53730 Eigenvalues --- 0.53756 0.53949 0.54139 0.54434 0.54732 Eigenvalues --- 0.55645 0.71668 0.86898 0.89866 0.90078 Eigenvalues --- 0.90397 RFO step: Lambda=-4.37588337D-03 EMin= 2.46911881D-03 Quartic linear search produced a step of -0.29862. Iteration 1 RMS(Cart)= 0.11248652 RMS(Int)= 0.00187958 Iteration 2 RMS(Cart)= 0.00431292 RMS(Int)= 0.00007077 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00007073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007073 ITry= 1 IFail=0 DXMaxC= 4.49D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53113 -0.00061 -0.00078 0.00120 0.00059 2.53172 R2 2.58325 0.00001 -0.00024 0.00054 0.00038 2.58363 R3 2.84958 -0.00156 0.00077 -0.00758 -0.00681 2.84277 R4 2.91860 0.00105 0.00364 -0.00916 -0.00569 2.91291 R5 2.06998 -0.00048 -0.00285 0.00789 0.00504 2.07503 R6 2.69548 -0.00153 -0.00086 0.00010 -0.00084 2.69464 R7 2.68180 -0.00273 -0.00232 0.00376 0.00143 2.68324 R8 2.89230 0.00035 0.00014 0.00089 0.00098 2.89328 R9 2.08055 -0.00015 -0.00177 0.00567 0.00390 2.08445 R10 2.65609 0.00129 -0.00016 0.00073 0.00057 2.65666 R11 2.83898 0.00020 0.00061 -0.00101 -0.00032 2.83866 R12 2.07608 -0.00040 -0.00184 0.00514 0.00331 2.07939 R13 2.71474 0.00142 0.00022 0.00097 0.00118 2.71592 R14 2.04885 -0.00050 -0.00098 0.00179 0.00081 2.04966 R15 2.70586 -0.00307 -0.00119 -0.00005 -0.00124 2.70462 R16 1.84645 0.00300 0.00054 0.00327 0.00381 1.85026 R17 1.83245 0.00047 0.00026 -0.00008 0.00018 1.83263 R18 2.55019 0.00052 -0.00061 0.00237 0.00176 2.55195 R19 2.28749 0.00173 -0.00123 0.00565 0.00442 2.29191 R20 2.72355 0.00003 0.00041 -0.00030 0.00011 2.72366 R21 2.06469 -0.00065 -0.00183 0.00391 0.00208 2.06677 R22 2.06808 -0.00089 -0.00142 0.00238 0.00095 2.06904 R23 2.06032 0.00043 -0.00162 0.00583 0.00420 2.06453 R24 2.93567 -0.00177 0.00058 -0.00814 -0.00757 2.92810 R25 2.07309 -0.00058 -0.00231 0.00575 0.00345 2.07653 R26 2.70917 -0.00016 -0.00017 -0.00111 -0.00129 2.70788 R27 2.87882 -0.00053 0.00031 -0.00361 -0.00330 2.87553 R28 2.94435 -0.00108 0.00168 -0.00647 -0.00477 2.93957 R29 2.06685 -0.00092 -0.00271 0.00557 0.00286 2.06971 R30 2.69467 -0.00035 0.00043 -0.00010 0.00034 2.69502 R31 2.65798 0.00145 -0.00054 0.00339 0.00285 2.66082 R32 2.91277 -0.00067 0.00026 -0.00166 -0.00141 2.91136 R33 2.06968 -0.00019 -0.00247 0.00703 0.00456 2.07424 R34 2.67984 0.00058 0.00023 -0.00006 0.00017 2.68001 R35 2.92867 0.00149 -0.00010 0.00450 0.00439 2.93306 R36 2.06451 -0.00052 -0.00243 0.00615 0.00373 2.06824 R37 2.70298 0.00047 0.00025 0.00001 0.00027 2.70324 R38 2.05681 0.00081 -0.00051 0.00350 0.00299 2.05980 R39 2.70149 0.00036 -0.00029 0.00344 0.00315 2.70464 R40 1.83179 0.00040 -0.00001 0.00048 0.00047 1.83225 R41 1.83839 0.00042 0.00033 -0.00012 0.00021 1.83860 R42 2.52670 0.00000 -0.00051 0.00097 0.00046 2.52716 R43 2.29273 -0.00059 -0.00122 0.00370 0.00249 2.29522 R44 2.72129 -0.00053 -0.00007 -0.00067 -0.00074 2.72055 R45 2.06671 -0.00048 -0.00138 0.00288 0.00150 2.06821 R46 2.06118 -0.00061 -0.00164 0.00333 0.00170 2.06287 R47 2.06638 -0.00047 -0.00140 0.00297 0.00157 2.06795 R48 2.90681 0.00098 -0.00004 0.00692 0.00687 2.91368 R49 2.07554 -0.00057 -0.00200 0.00475 0.00275 2.07828 R50 2.71311 0.00039 0.00066 -0.00048 0.00019 2.71330 R51 2.87594 -0.00048 0.00034 -0.00328 -0.00294 2.87299 R52 2.94255 -0.00089 -0.00118 0.00163 0.00046 2.94301 R53 2.06540 -0.00026 -0.00183 0.00518 0.00335 2.06875 R54 2.69995 0.00230 -0.00013 0.00492 0.00480 2.70475 R55 2.65338 0.00042 -0.00025 0.00077 0.00053 2.65390 R56 2.90090 0.00081 -0.00007 0.00064 0.00057 2.90147 R57 2.07493 -0.00025 -0.00176 0.00498 0.00322 2.07815 R58 2.67064 0.00103 0.00114 -0.00189 -0.00075 2.66989 R59 2.95457 -0.00156 0.00223 -0.01162 -0.00940 2.94517 R60 2.06637 -0.00058 -0.00223 0.00550 0.00327 2.06964 R61 2.69107 -0.00013 -0.00030 0.00012 -0.00019 2.69089 R62 2.06445 -0.00048 -0.00171 0.00393 0.00221 2.06666 R63 2.70377 0.00185 0.00020 0.00198 0.00218 2.70595 R64 1.84095 0.00051 0.00012 0.00069 0.00081 1.84177 R65 1.83488 0.00033 0.00020 -0.00013 0.00007 1.83495 R66 2.53752 -0.00035 -0.00046 -0.00028 -0.00075 2.53677 R67 2.28986 -0.00030 -0.00110 0.00356 0.00247 2.29233 R68 2.72752 0.00005 0.00018 -0.00016 0.00002 2.72753 R69 2.06649 -0.00046 -0.00137 0.00290 0.00154 2.06802 R70 2.06517 -0.00051 -0.00147 0.00306 0.00160 2.06677 R71 2.06066 -0.00060 -0.00174 0.00369 0.00195 2.06260 R72 2.91642 -0.00180 -0.00130 0.00043 -0.00086 2.91556 R73 2.07283 -0.00056 -0.00212 0.00525 0.00314 2.07597 R74 2.70326 0.00011 0.00098 -0.00267 -0.00169 2.70157 R75 2.92455 -0.00082 0.00077 -0.00518 -0.00441 2.92014 R76 2.93173 -0.00009 0.00039 -0.00186 -0.00147 2.93026 R77 2.07126 -0.00033 -0.00160 0.00432 0.00272 2.07397 R78 2.73930 0.00010 -0.00057 0.00346 0.00287 2.74217 R79 2.60739 -0.00037 0.00043 -0.00209 -0.00166 2.60572 R80 2.91132 0.00077 0.00015 0.00115 0.00130 2.91262 R81 2.07446 -0.00092 -0.00157 0.00327 0.00170 2.07616 R82 2.69875 0.00049 -0.00021 0.00124 0.00104 2.69979 R83 2.90402 0.00309 0.00087 0.00324 0.00411 2.90813 R84 2.07272 -0.00047 -0.00189 0.00485 0.00296 2.07568 R85 2.66340 0.00015 0.00053 -0.00200 -0.00146 2.66194 R86 2.07102 -0.00029 -0.00182 0.00500 0.00318 2.07420 R87 1.84639 -0.00051 -0.00017 -0.00068 -0.00085 1.84554 R88 1.83245 -0.00024 0.00034 -0.00119 -0.00085 1.83160 R89 1.84655 -0.00006 0.00033 -0.00090 -0.00058 1.84597 R90 2.52925 -0.00038 -0.00122 0.00281 0.00159 2.53085 R91 2.28835 -0.00032 -0.00127 0.00432 0.00305 2.29140 R92 1.85943 -0.00060 -0.00034 0.00015 -0.00019 1.85924 A1 2.16264 0.00086 -0.00132 0.00611 0.00461 2.16726 A2 2.12070 -0.00049 -0.00053 0.00135 0.00089 2.12160 A3 1.99984 -0.00037 0.00185 -0.00747 -0.00554 1.99430 A4 1.89267 0.00075 0.00080 0.00616 0.00706 1.89973 A5 2.01323 -0.00025 0.00233 -0.01116 -0.00948 2.00375 A6 1.92971 0.00360 0.00478 -0.00027 0.00468 1.93439 A7 1.85815 0.00063 0.00072 0.00396 0.00493 1.86308 A8 1.84073 -0.00112 -0.00166 0.00373 0.00199 1.84272 A9 1.91976 -0.00374 -0.00738 -0.00076 -0.00792 1.91184 A10 1.93179 0.00008 0.00255 -0.01604 -0.01398 1.91780 A11 1.85034 -0.00037 -0.00092 0.00383 0.00310 1.85345 A12 1.97860 0.00050 0.00184 0.00080 0.00266 1.98125 A13 1.87278 0.00036 -0.00132 0.00601 0.00480 1.87758 A14 1.88382 -0.00135 -0.00239 0.00131 -0.00089 1.88293 A15 1.94419 0.00083 0.00017 0.00418 0.00425 1.94844 A16 1.93060 -0.00090 0.00212 -0.00933 -0.00737 1.92323 A17 1.87507 0.00031 -0.00434 0.01319 0.00890 1.88398 A18 1.83959 0.00088 0.00195 0.00018 0.00220 1.84178 A19 1.92422 -0.00018 -0.00092 0.00014 -0.00064 1.92358 A20 1.95588 0.00030 0.00034 0.00023 0.00055 1.95643 A21 1.93524 -0.00039 0.00077 -0.00399 -0.00328 1.93197 A22 2.09758 -0.00010 0.00113 -0.00495 -0.00397 2.09361 A23 2.06849 -0.00018 -0.00111 0.00275 0.00172 2.07021 A24 2.11707 0.00027 -0.00001 0.00214 0.00220 2.11927 A25 2.10791 -0.00041 0.00231 -0.00985 -0.00818 2.09973 A26 2.14246 -0.00754 -0.00805 0.00452 -0.00353 2.13894 A27 1.88156 0.00341 0.00205 0.00717 0.00922 1.89078 A28 1.87564 0.00076 0.00042 0.00326 0.00368 1.87932 A29 2.11013 -0.00306 0.00211 -0.01599 -0.01418 2.09595 A30 2.09714 0.00078 -0.00144 0.00911 0.00737 2.10451 A31 2.06958 0.00312 0.00042 0.01302 0.01314 2.08272 A32 2.18323 -0.00125 0.00459 -0.01588 -0.01129 2.17194 A33 1.82233 0.00005 -0.00094 0.00360 0.00266 1.82499 A34 1.94133 0.00035 0.00043 0.00070 0.00113 1.94246 A35 1.95064 0.00064 0.00175 0.00019 0.00194 1.95258 A36 1.91105 -0.00017 -0.00055 -0.00002 -0.00057 1.91048 A37 1.92375 -0.00034 -0.00100 -0.00014 -0.00115 1.92260 A38 1.91292 -0.00052 0.00019 -0.00396 -0.00376 1.90916 A39 1.91910 -0.00007 0.00097 -0.00419 -0.00322 1.91589 A40 1.92191 -0.00022 0.00050 -0.00505 -0.00465 1.91726 A41 1.92292 -0.00019 -0.00123 0.00384 0.00265 1.92557 A42 1.91308 0.00008 -0.00067 0.00123 0.00056 1.91363 A43 1.83782 0.00004 -0.00032 0.00249 0.00215 1.83998 A44 1.94737 0.00039 0.00073 0.00193 0.00271 1.95008 A45 1.95212 -0.00030 0.00051 -0.00263 -0.00208 1.95004 A46 1.95083 -0.00014 0.00007 -0.00161 -0.00161 1.94921 A47 1.87462 -0.00005 0.00063 -0.00493 -0.00432 1.87029 A48 1.82229 0.00040 -0.00145 0.00815 0.00671 1.82900 A49 1.92060 0.00032 -0.00038 0.00616 0.00577 1.92636 A50 1.94441 -0.00022 0.00058 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-0.43354 0.00016 0.00030 -0.00120 -0.00090 -0.43444 D142 -2.47931 0.00041 0.00024 -0.00382 -0.00357 -2.48288 D143 1.66143 0.00094 0.00118 -0.00210 -0.00091 1.66052 D144 -2.55748 -0.00155 -0.00227 0.00384 0.00156 -2.55592 D145 1.67994 -0.00130 -0.00233 0.00122 -0.00111 1.67883 D146 -0.46251 -0.00077 -0.00138 0.00294 0.00156 -0.46095 D147 -0.71911 0.00048 0.00066 -0.00106 -0.00039 -0.71950 D148 -2.81544 0.00038 0.00049 -0.00042 0.00007 -2.81537 D149 1.40076 -0.00323 -0.00163 -0.01013 -0.01178 1.38898 D150 -2.38915 0.00136 0.00301 0.02496 0.02799 -2.36116 D151 -0.25147 -0.00068 -0.00028 0.02327 0.02296 -0.22850 D152 1.74694 0.00264 0.00294 0.03111 0.03406 1.78100 D153 1.05125 -0.00034 -0.00349 0.01376 0.01027 1.06152 D154 -3.13881 -0.00001 -0.00295 0.01486 0.01189 -3.12692 D155 -1.11669 0.00045 -0.00250 0.01832 0.01582 -1.10086 D156 3.08858 -0.00033 -0.00303 0.01443 0.01139 3.09996 D157 -1.10149 0.00000 -0.00250 0.01553 0.01302 -1.08847 D158 0.92064 0.00046 -0.00205 0.01898 0.01695 0.93758 D159 -1.09504 0.00036 -0.00321 0.01766 0.01445 -1.08060 D160 0.99808 0.00069 -0.00268 0.01876 0.01607 1.01415 D161 3.02020 0.00115 -0.00223 0.02222 0.02000 3.04021 D162 1.17369 -0.00117 -0.00301 -0.01179 -0.01480 1.15889 D163 -3.00524 -0.00030 -0.00181 -0.01429 -0.01610 -3.02134 D164 -0.93506 -0.00021 -0.00217 -0.00948 -0.01165 -0.94670 D165 -2.58663 -0.00022 0.00570 -0.02216 -0.01645 -2.60308 D166 -0.50564 0.00036 0.00409 -0.01927 -0.01517 -0.52081 D167 1.58808 0.00013 0.00669 -0.02267 -0.01600 1.57208 D168 1.60150 -0.00032 0.00769 -0.03064 -0.02294 1.57857 D169 -2.60070 0.00025 0.00609 -0.02775 -0.02165 -2.62235 D170 -0.50698 0.00002 0.00868 -0.03115 -0.02248 -0.52946 D171 -0.45282 0.00026 0.00689 -0.02563 -0.01873 -0.47155 D172 1.62816 0.00084 0.00528 -0.02274 -0.01745 1.61072 D173 -2.56130 0.00061 0.00788 -0.02614 -0.01827 -2.57958 D174 1.48228 -0.00037 0.00290 -0.01231 -0.00941 1.47287 D175 -0.67004 -0.00059 0.00195 -0.00645 -0.00448 -0.67452 D176 -2.74950 -0.00010 0.00087 -0.00133 -0.00046 -2.74997 D177 2.69687 -0.00307 -0.02136 -0.02046 -0.04179 2.65507 D178 -1.47938 -0.00360 -0.01994 -0.02370 -0.04365 -1.52303 D179 0.61849 -0.00072 -0.01621 -0.01564 -0.03186 0.58663 D180 3.11472 0.00137 0.01076 0.01746 0.02817 -3.14030 D181 0.08538 -0.00136 -0.01120 -0.01822 -0.02936 0.05602 D182 -1.08904 0.00003 -0.00135 0.00507 0.00373 -1.08532 D183 1.01667 0.00009 -0.00145 0.00600 0.00454 1.02121 D184 3.10218 -0.00002 -0.00151 0.00553 0.00402 3.10620 D185 -2.62312 0.00274 0.00208 0.02020 0.02230 -2.60082 D186 1.54704 -0.00072 -0.00076 0.01108 0.01032 1.55736 D187 -0.54575 -0.00028 -0.00175 0.01342 0.01167 -0.53409 D188 1.63283 0.00268 0.00245 0.01428 0.01673 1.64957 D189 -0.48020 -0.00077 -0.00039 0.00515 0.00476 -0.47544 D190 -2.57299 -0.00034 -0.00138 0.00749 0.00611 -2.56688 D191 -0.55299 0.00207 -0.00008 0.02109 0.02101 -0.53198 D192 -2.66602 -0.00139 -0.00291 0.01196 0.00904 -2.65698 D193 1.52438 -0.00095 -0.00391 0.01430 0.01038 1.53476 D194 -0.62000 0.00092 0.00213 -0.00741 -0.00528 -0.62528 D195 -2.68063 0.00037 0.00373 -0.01456 -0.01085 -2.69148 D196 1.59824 -0.00087 0.00197 -0.01161 -0.00965 1.58859 D197 2.43707 0.00026 -0.00098 0.00568 0.00470 2.44177 D198 -0.73403 0.00091 0.00533 0.01083 0.01617 -0.71786 D199 -1.76363 -0.00057 -0.00416 0.00927 0.00510 -1.75854 D200 1.34845 0.00008 0.00215 0.01441 0.01657 1.36502 D201 0.21783 -0.00010 -0.00214 0.00756 0.00540 0.22323 D202 -2.95327 0.00055 0.00417 0.01271 0.01687 -2.93640 D203 1.58664 -0.00026 0.00037 -0.00650 -0.00613 1.58052 D204 -0.50472 -0.00024 0.00084 -0.01019 -0.00935 -0.51406 D205 -2.61224 -0.00009 0.00078 -0.00882 -0.00804 -2.62028 D206 -0.52059 -0.00016 -0.00054 -0.00202 -0.00256 -0.52315 D207 -2.61196 -0.00014 -0.00007 -0.00571 -0.00577 -2.61773 D208 1.56371 0.00001 -0.00013 -0.00435 -0.00447 1.55924 D209 -2.59624 -0.00032 -0.00064 -0.00338 -0.00402 -2.60025 D210 1.59559 -0.00030 -0.00017 -0.00707 -0.00724 1.58835 D211 -0.51193 -0.00015 -0.00023 -0.00570 -0.00593 -0.51786 D212 1.16295 -0.00042 -0.00196 0.00698 0.00501 1.16796 D213 -0.96643 -0.00026 -0.00278 0.01134 0.00856 -0.95787 D214 -2.99437 -0.00040 -0.00205 0.00783 0.00577 -2.98860 D215 0.85016 -0.00076 0.00900 -0.04885 -0.03985 0.81032 D216 2.98694 -0.00060 0.00860 -0.04765 -0.03905 2.94789 D217 -1.25089 -0.00014 0.00863 -0.04625 -0.03762 -1.28851 D218 -0.52119 0.00086 0.00265 -0.00226 0.00041 -0.52078 D219 1.52629 0.00001 0.00054 -0.00595 -0.00539 1.52090 D220 -2.72493 -0.00108 -0.00079 -0.01102 -0.01179 -2.73673 D221 1.56880 0.00086 0.00193 0.00092 0.00286 1.57166 D222 -2.66691 0.00000 -0.00017 -0.00277 -0.00294 -2.66985 D223 -0.63495 -0.00108 -0.00150 -0.00784 -0.00934 -0.64429 D224 -2.63021 0.00105 0.00140 0.00340 0.00480 -2.62541 D225 -0.58273 0.00019 -0.00071 -0.00029 -0.00100 -0.58373 D226 1.44923 -0.00090 -0.00204 -0.00537 -0.00740 1.44183 D227 1.51100 0.00035 -0.01714 0.07185 0.05470 1.56570 D228 -2.64084 0.00080 -0.01618 0.06833 0.05215 -2.58869 D229 -0.57644 0.00073 -0.01686 0.07241 0.05555 -0.52089 D230 -1.04634 0.00172 -0.00144 0.00263 0.00121 -1.04512 D231 1.04502 -0.00047 -0.00224 0.00016 -0.00208 1.04294 D232 3.13888 -0.00071 -0.00385 -0.00288 -0.00675 3.13213 D233 -3.08193 0.00170 0.00078 0.00291 0.00371 -3.07822 D234 -0.99057 -0.00049 -0.00002 0.00043 0.00042 -0.99015 D235 1.10329 -0.00073 -0.00163 -0.00261 -0.00425 1.09904 D236 1.16569 0.00165 0.00091 0.00745 0.00840 1.17409 D237 -3.02614 -0.00054 0.00011 0.00497 0.00511 -3.02103 D238 -0.93228 -0.00078 -0.00150 0.00194 0.00043 -0.93184 D239 1.04375 -0.00049 -0.00338 -0.00255 -0.00593 1.03782 D240 -1.14476 -0.00128 -0.00602 -0.01001 -0.01604 -1.16081 D241 3.08348 -0.00101 -0.00533 -0.00487 -0.01019 3.07329 D242 -0.02058 0.00040 0.00380 0.00390 0.00768 -0.01290 D243 -3.13300 -0.00020 -0.00243 -0.00129 -0.00369 -3.13669 Item Value Threshold Converged? Maximum Force 0.007542 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.449136 0.001800 NO RMS Displacement 0.113160 0.001200 NO Predicted change in Energy=-3.403497D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:25:47 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.164887 0.199137 1.175396 2 6 0 -6.009460 -0.067568 -0.937406 3 6 0 -6.829983 1.137225 -1.438683 4 6 0 -8.243546 1.084449 -0.852860 5 6 0 -8.181249 0.884279 0.634596 6 1 0 -6.917599 1.016436 -2.531585 7 1 0 -8.743630 2.036037 -1.087804 8 1 0 -8.938781 1.295786 1.292802 9 1 0 -6.347297 -0.970316 -1.463370 10 8 0 -6.131033 -0.335254 0.457899 11 8 0 -4.638166 0.079820 -1.275000 12 8 0 -6.267547 2.379777 -1.097917 13 1 0 -5.399304 2.457501 -1.543761 14 8 0 -8.895350 -0.009761 -1.518748 15 1 0 -9.712670 -0.204430 -1.034412 16 6 0 -7.072702 -0.032679 2.658892 17 8 0 -6.371842 -1.082990 3.137762 18 8 0 -7.625943 0.716327 3.435978 19 6 0 -6.004892 -2.240342 2.361090 20 1 0 -5.824214 -3.023392 3.102939 21 1 0 -6.819131 -2.547956 1.696884 22 1 0 -5.102205 -2.065148 1.771159 23 6 0 -2.371758 -0.382265 -0.639024 24 6 0 -0.873820 1.437040 -0.885401 25 6 0 -1.847902 2.236258 0.026833 26 6 0 -3.298930 1.952372 -0.406123 27 6 0 -3.642706 0.441717 -0.312458 28 1 0 -1.821032 -0.598781 0.286883 29 1 0 -1.665272 3.308658 -0.119538 30 1 0 -3.966341 2.520793 0.249099 31 1 0 -3.976593 0.200320 0.696673 32 1 0 -0.480501 2.055846 -1.698994 33 8 0 -1.532534 0.353387 -1.537837 34 8 0 0.176307 0.975985 -0.068543 35 8 0 -1.685589 1.959418 1.408248 36 1 0 -1.134957 1.166013 1.494349 37 8 0 -3.525668 2.461954 -1.723405 38 1 0 -3.162157 1.812311 -2.349859 39 6 0 -2.754218 -1.740179 -1.209334 40 8 0 -2.432659 -1.892651 -2.498430 41 8 0 -3.300459 -2.584557 -0.528273 42 6 0 -2.807301 -3.155488 -3.079367 43 1 0 -3.894062 -3.280201 -3.044494 44 1 0 -2.454968 -3.112386 -4.111669 45 1 0 -2.332273 -3.980594 -2.539863 46 6 0 2.588464 0.872873 -0.329803 47 6 0 3.492549 -1.057918 0.685058 48 6 0 2.593469 -1.834617 -0.321821 49 6 0 1.184694 -1.224240 -0.306767 50 6 0 1.228019 0.272853 -0.737826 51 1 0 3.317747 0.625501 -1.114958 52 1 0 2.525778 -2.874920 0.028246 53 1 0 0.540644 -1.773957 -1.001378 54 1 0 1.105547 0.347822 -1.821987 55 1 0 3.464760 -1.524769 1.674868 56 8 0 3.018222 0.274831 0.902765 57 8 0 4.803889 -1.024107 0.183517 58 8 0 3.084753 -1.776764 -1.645236 59 1 0 3.927382 -2.266464 -1.652671 60 8 0 0.616953 -1.394062 0.988022 61 1 0 0.931727 -0.659337 1.539350 62 6 0 2.553460 2.389534 -0.230333 63 8 0 3.258107 2.863718 0.809217 64 8 0 1.990626 3.084250 -1.050132 65 6 0 3.257637 4.299947 0.952387 66 1 0 3.718127 4.768715 0.077282 67 1 0 2.233005 4.666519 1.061494 68 1 0 3.838835 4.497437 1.854906 69 6 0 7.046876 -1.894540 0.282614 70 6 0 7.432542 0.372874 -0.456577 71 6 0 6.835469 1.023717 0.817920 72 6 0 6.339172 -0.032182 1.825064 73 6 0 5.874395 -1.303315 1.092627 74 1 0 7.598066 -2.593344 0.926580 75 1 0 5.986852 1.655788 0.522325 76 1 0 7.198848 -0.303855 2.452472 77 1 0 5.534900 -2.043916 1.828165 78 1 0 6.662906 0.230157 -1.225860 79 8 0 8.008335 -0.915397 -0.118204 80 8 0 8.436644 1.140745 -1.007474 81 1 0 9.004282 1.395401 -0.254670 82 8 0 7.834850 1.807100 1.472619 83 1 0 7.793975 2.705773 1.111865 84 8 0 5.360963 0.470107 2.705446 85 1 0 4.601313 0.781915 2.176360 86 6 0 6.578921 -2.690533 -0.956450 87 8 0 7.343345 -2.492958 -2.038232 88 8 0 5.625586 -3.439828 -0.956927 89 1 0 8.045896 -1.852535 -1.784709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1290342 0.0228907 0.0219352 Leave Link 202 at Sat Mar 29 10:25:47 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 7774.5282115089 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:25:47 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 683 689 695 698 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:25:50 2014, MaxMem= 1048576000 cpu: 20.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:25:50 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.010517 0.006622 -0.010942 Rot= 1.000000 -0.000226 -0.000477 0.000638 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= -2856.85714965571 Leave Link 401 at Sat Mar 29 10:25:56 2014, MaxMem= 1048576000 cpu: 45.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.90326154710 DIIS: error= 2.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90326154710 IErMin= 1 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 2.84D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.346 Goal= None Shift= 0.000 GapD= 1.346 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.52D-04 MaxDP=2.42D-02 OVMax= 2.82D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.52D-04 CP: 9.99D-01 E= -2856.95536201970 Delta-E= -0.052100472602 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95536201970 IErMin= 2 ErrMin= 3.94D-04 ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-04 BMatP= 2.84D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: -0.509D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.507D-01 0.105D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.16D-05 MaxDP=5.13D-03 DE=-5.21D-02 OVMax= 1.03D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.76D-05 CP: 1.00D+00 1.07D+00 E= -2856.95518155238 Delta-E= 0.000180467325 Rises=F Damp=F DIIS: error= 9.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95536201970 IErMin= 2 ErrMin= 3.94D-04 ErrMax= 9.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 6.37D-04 IDIUse=3 WtCom= 2.41D-01 WtEn= 7.59D-01 Coeff-Com: -0.482D-01 0.657D+00 0.391D+00 Coeff-En: 0.000D+00 0.563D+00 0.437D+00 Coeff: -0.116D-01 0.586D+00 0.426D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=4.90D-03 DE= 1.80D-04 OVMax= 8.91D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.32D-05 CP: 9.99D-01 1.08D+00 3.80D-01 E= -2856.95608628734 Delta-E= -0.000904734961 Rises=F Damp=F DIIS: error= 3.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95608628734 IErMin= 2 ErrMin= 3.94D-04 ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 6.37D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: -0.191D-01 0.214D+00 0.274D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.108D+00 0.892D+00 Coeff: -0.190D-01 0.213D+00 0.273D+00 0.533D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.14D-03 DE=-9.05D-04 OVMax= 2.83D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.58D-06 CP: 9.99D-01 1.09D+00 5.05D-01 6.55D-01 E= -2856.95619141158 Delta-E= -0.000105124240 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95619141158 IErMin= 5 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.613D-02 0.542D-01 0.130D+00 0.356D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.404D-01 0.960D+00 Coeff: -0.612D-02 0.542D-01 0.130D+00 0.356D+00 0.466D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=7.16D-04 DE=-1.05D-04 OVMax= 6.98D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95614553203 Delta-E= 0.000045879546 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95614553203 IErMin= 1 ErrMin= 7.04D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=7.16D-04 DE= 4.59D-05 OVMax= 3.55D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.95615091068 Delta-E= -0.000005378646 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95615091068 IErMin= 2 ErrMin= 4.58D-05 ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D+00 0.734D+00 Coeff: 0.266D+00 0.734D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=5.43D-04 DE=-5.38D-06 OVMax= 5.76D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 9.96D-01 E= -2856.95614980369 Delta-E= 0.000001106986 Rises=F Damp=F DIIS: error= 6.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95615091068 IErMin= 2 ErrMin= 4.58D-05 ErrMax= 6.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-06 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-02 0.564D+00 0.431D+00 Coeff: 0.487D-02 0.564D+00 0.431D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=3.55D-04 DE= 1.11D-06 OVMax= 4.03D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.62D-07 CP: 1.00D+00 1.01D+00 4.33D-01 E= -2856.95615249374 Delta-E= -0.000002690049 Rises=F Damp=F DIIS: error= 9.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95615249374 IErMin= 4 ErrMin= 9.88D-06 ErrMax= 9.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-08 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02 0.334D+00 0.271D+00 0.401D+00 Coeff: -0.500D-02 0.334D+00 0.271D+00 0.401D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=3.89D-05 DE=-2.69D-06 OVMax= 5.89D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.01D+00 4.53D-01 5.02D-01 E= -2856.95615256513 Delta-E= -0.000000071386 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95615256513 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 9.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.139D+00 0.113D+00 0.213D+00 0.538D+00 Coeff: -0.286D-02 0.139D+00 0.113D+00 0.213D+00 0.538D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.32D-08 MaxDP=5.99D-06 DE=-7.14D-08 OVMax= 7.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.82D-08 CP: 1.00D+00 1.01D+00 4.50D-01 5.13D-01 7.49D-01 E= -2856.95615256721 Delta-E= -0.000000002086 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95615256721 IErMin= 6 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-03 0.278D-01 0.230D-01 0.536D-01 0.232D+00 0.665D+00 Coeff: -0.754D-03 0.278D-01 0.230D-01 0.536D-01 0.232D+00 0.665D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.64D-06 DE=-2.09D-09 OVMax= 2.23D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.01D+00 4.51D-01 5.17D-01 7.95D-01 CP: 8.87D-01 E= -2856.95615256739 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95615256739 IErMin= 6 ErrMin= 1.68D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04-0.388D-02-0.304D-02 0.213D-03 0.557D-01 0.380D+00 Coeff-Com: 0.571D+00 Coeff: -0.251D-04-0.388D-02-0.304D-02 0.213D-03 0.557D-01 0.380D+00 Coeff: 0.571D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=9.27D-09 MaxDP=1.19D-06 DE=-1.78D-10 OVMax= 1.41D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.81D-09 CP: 1.00D+00 1.01D+00 4.51D-01 5.21D-01 8.06D-01 CP: 9.34D-01 7.21D-01 E= -2856.95615256745 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95615256745 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-12 BMatP= 3.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-04-0.606D-02-0.491D-02-0.673D-02 0.680D-02 0.164D+00 Coeff-Com: 0.380D+00 0.467D+00 Coeff: 0.784D-04-0.606D-02-0.491D-02-0.673D-02 0.680D-02 0.164D+00 Coeff: 0.380D+00 0.467D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=6.00D-07 DE=-6.00D-11 OVMax= 7.07D-07 SCF Done: E(RB3LYP) = -2856.95615257 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0087 KE= 2.832371479013D+03 PE=-2.224160991639D+04 EE= 8.777754073304D+03 Leave Link 502 at Sat Mar 29 10:29:20 2014, MaxMem= 1048576000 cpu: 1621.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:29:20 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:29:20 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:30:16 2014, MaxMem= 1048576000 cpu: 444.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.68637488D+00-4.13113356D-02-9.58468759D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321809 -0.000526815 -0.000631046 2 6 0.000227948 -0.001934252 -0.001402195 3 6 -0.000850507 0.000509905 -0.002504494 4 6 -0.000654782 0.001954494 -0.000600587 5 6 -0.000082780 0.000070056 0.000551210 6 1 0.000967978 0.000139005 0.001451850 7 1 0.001000926 -0.001216193 0.000078174 8 1 0.000568703 -0.000582522 -0.000282398 9 1 0.000354640 0.001838436 0.001014160 10 8 0.002993532 0.004309548 0.000077552 11 8 -0.000045589 -0.002482637 0.000112261 12 8 -0.000667845 -0.000300030 0.002619005 13 1 0.000847253 -0.000001854 -0.000907651 14 8 -0.000749885 -0.000193848 -0.000800196 15 1 -0.000065306 -0.000224917 0.000356327 16 6 -0.003093816 -0.000099772 0.002509989 17 8 0.001030447 0.001282590 -0.000338925 18 8 0.002019096 -0.001774082 -0.002173354 19 6 0.000357244 -0.001342892 0.000054430 20 1 -0.000436045 0.000870166 -0.000896135 21 1 0.000763156 0.000117017 0.000589804 22 1 -0.001035766 -0.000764562 0.001173649 23 6 -0.000319463 -0.000838424 0.001472511 24 6 -0.001201447 -0.001432479 -0.001190411 25 6 0.001202316 0.002922597 -0.000793731 26 6 -0.001232459 0.002525850 0.002283299 27 6 -0.001275030 -0.000769770 0.001060889 28 1 -0.000717456 0.000584640 -0.001963704 29 1 0.000680954 -0.001474198 -0.000201877 30 1 0.000590041 -0.001183021 -0.001385130 31 1 -0.000569431 -0.000223249 -0.000883558 32 1 -0.000558420 -0.001326291 0.001137399 33 8 0.000705839 0.001277530 -0.000075958 34 8 0.002163441 0.001965494 -0.001243559 35 8 -0.004600448 -0.002710685 0.000978634 36 1 0.003090916 0.001788120 -0.000362070 37 8 0.000473251 0.001111730 -0.000454969 38 1 -0.000712295 -0.000489937 0.000174542 39 6 -0.001622647 -0.002909104 0.001248578 40 8 0.000908932 0.000444648 0.000142661 41 8 0.000624776 0.002383204 -0.001030439 42 6 -0.000009564 -0.000319264 -0.000359232 43 1 0.001054132 -0.000083475 -0.000070857 44 1 -0.000498891 -0.000337975 0.001083234 45 1 -0.000588444 0.000664363 -0.000623242 46 6 0.000932631 0.000066648 -0.000382358 47 6 -0.000771360 0.000061764 0.001135136 48 6 0.000126125 -0.001600891 -0.000143604 49 6 -0.000465497 -0.001892011 -0.000774775 50 6 -0.000802039 -0.000014126 -0.000391145 51 1 -0.001583926 0.000501879 0.000529449 52 1 -0.000048567 0.001138630 -0.000383818 53 1 0.001373264 0.000322433 0.001279620 54 1 0.000208664 0.000436046 0.001197906 55 1 0.000455672 0.000739104 -0.001213546 56 8 0.000820374 -0.000778772 0.000211181 57 8 0.000863269 0.001027026 0.001220118 58 8 -0.000404114 0.000274101 0.000084659 59 1 0.000256255 -0.000371623 -0.000171973 60 8 -0.001143237 0.000375101 -0.000072786 61 1 0.000870966 -0.000348832 0.000223779 62 6 -0.001363870 0.002449687 -0.001109742 63 8 0.000085557 -0.000517373 0.000442283 64 8 0.000885800 -0.001932803 0.001170734 65 6 0.000128249 0.000261022 0.000038632 66 1 -0.000515255 -0.000217663 0.000905125 67 1 0.001036863 -0.000203483 -0.000083809 68 1 -0.000702709 0.000061218 -0.001097528 69 6 0.001141242 -0.001273047 -0.000181729 70 6 0.000002873 0.000188737 -0.001497458 71 6 -0.001155309 0.000133322 0.000786778 72 6 0.001140638 -0.000527306 -0.000193795 73 6 -0.000565827 -0.001703793 0.000629569 74 1 -0.000913097 0.000976196 -0.000740722 75 1 0.000916861 -0.000655485 -0.000210399 76 1 -0.001000011 0.000482073 -0.001065245 77 1 0.000599402 0.001090696 -0.000724634 78 1 0.000798393 0.000117119 0.000890282 79 8 0.000235241 0.000746232 0.000835259 80 8 -0.000492764 -0.000782911 -0.000110894 81 1 -0.000180448 0.000379799 0.000446329 82 8 0.001121306 -0.000000437 -0.000977551 83 1 -0.000634740 0.000416674 0.000906537 84 8 -0.001777083 0.000310337 -0.000211424 85 1 -0.000251428 -0.000020846 -0.000072739 86 6 -0.000550059 -0.001107078 -0.001352229 87 8 -0.000850583 -0.000708172 0.000201974 88 8 0.001794143 0.001205202 0.000022624 89 1 -0.000980876 -0.000321534 0.001011487 ------------------------------------------------------------------- Cartesian Forces: Max 0.004600448 RMS 0.001123414 Leave Link 716 at Sat Mar 29 10:30:16 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006675534 RMS 0.000842027 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 = .84203D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -3.32D-03 DEPred=-3.40D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 2.0182D+00 1.5076D+00 Trust test= 9.74D-01 RLast= 5.03D-01 DXMaxT set to 1.51D+00 ITU= 1 0 1 0 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00325 0.00329 0.00420 0.00472 Eigenvalues --- 0.00484 0.00504 0.00529 0.00601 0.00665 Eigenvalues --- 0.00839 0.00954 0.01033 0.01037 0.01097 Eigenvalues --- 0.01126 0.01276 0.01293 0.01330 0.01349 Eigenvalues --- 0.01362 0.01372 0.01436 0.01442 0.01464 Eigenvalues --- 0.01470 0.01492 0.01500 0.01512 0.01520 Eigenvalues --- 0.01524 0.01566 0.01617 0.01698 0.01718 Eigenvalues --- 0.01860 0.02163 0.02197 0.02204 0.02255 Eigenvalues --- 0.02300 0.02346 0.02972 0.03053 0.03112 Eigenvalues --- 0.03301 0.03605 0.03720 0.03953 0.04018 Eigenvalues --- 0.04367 0.04480 0.04523 0.04599 0.04629 Eigenvalues --- 0.04675 0.04746 0.04788 0.04842 0.04855 Eigenvalues --- 0.04895 0.04912 0.04917 0.05016 0.05199 Eigenvalues --- 0.05208 0.05234 0.05442 0.05465 0.05615 Eigenvalues --- 0.05669 0.05854 0.05927 0.05991 0.06101 Eigenvalues --- 0.06327 0.06528 0.06542 0.06576 0.06658 Eigenvalues --- 0.06784 0.06830 0.06847 0.06964 0.07094 Eigenvalues --- 0.07138 0.07209 0.07408 0.07463 0.07537 Eigenvalues --- 0.07766 0.08208 0.08261 0.08639 0.09257 Eigenvalues --- 0.09369 0.09677 0.09995 0.10066 0.10244 Eigenvalues --- 0.10264 0.10633 0.10708 0.10715 0.10733 Eigenvalues --- 0.11334 0.11740 0.11878 0.12205 0.12262 Eigenvalues --- 0.13123 0.15270 0.15469 0.15609 0.15718 Eigenvalues --- 0.15883 0.15962 0.15975 0.15988 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 --- 0.16011 0.16016 0.16037 0.16306 0.16687 Eigenvalues --- 0.16783 0.17017 0.17402 0.17591 0.18125 Eigenvalues --- 0.18643 0.19080 0.19357 0.19478 0.19922 Eigenvalues --- 0.20104 0.20290 0.20843 0.20994 0.21202 Eigenvalues --- 0.21290 0.21959 0.22666 0.24160 0.24699 Eigenvalues --- 0.24918 0.24960 0.24990 0.24995 0.24998 Eigenvalues --- 0.25000 0.25000 0.25001 0.25256 0.25687 Eigenvalues --- 0.25945 0.26078 0.26145 0.26375 0.26663 Eigenvalues --- 0.26874 0.27042 0.27434 0.27516 0.27788 Eigenvalues --- 0.27811 0.27843 0.28245 0.28360 0.29160 Eigenvalues --- 0.30099 0.30231 0.30424 0.30446 0.30501 Eigenvalues --- 0.30534 0.30610 0.30662 0.30728 0.30766 Eigenvalues --- 0.30819 0.30861 0.30883 0.30958 0.31050 Eigenvalues --- 0.31108 0.31133 0.31204 0.31345 0.31496 Eigenvalues --- 0.31534 0.31636 0.31771 0.31807 0.31845 Eigenvalues --- 0.31933 0.31940 0.31947 0.31956 0.32036 Eigenvalues --- 0.32679 0.33561 0.33736 0.34443 0.38079 Eigenvalues --- 0.38383 0.38514 0.39047 0.40700 0.40758 Eigenvalues --- 0.40942 0.41062 0.41189 0.41391 0.41590 Eigenvalues --- 0.41646 0.41775 0.42158 0.42537 0.42747 Eigenvalues --- 0.42795 0.43126 0.43488 0.43578 0.43630 Eigenvalues --- 0.44140 0.44611 0.45102 0.46198 0.46825 Eigenvalues --- 0.50481 0.51955 0.52515 0.52794 0.53086 Eigenvalues --- 0.53152 0.53259 0.53354 0.53511 0.53722 Eigenvalues --- 0.53756 0.53938 0.54136 0.54434 0.54695 Eigenvalues --- 0.56386 0.72121 0.87420 0.89956 0.90074 Eigenvalues --- 0.90397 RFO step: Lambda=-4.57703178D-03 EMin= 2.16370851D-03 Quartic linear search produced a step of 0.26015. Iteration 1 RMS(Cart)= 0.11183561 RMS(Int)= 0.00228066 Iteration 2 RMS(Cart)= 0.00484089 RMS(Int)= 0.00022840 Iteration 3 RMS(Cart)= 0.00002182 RMS(Int)= 0.00022759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022759 ITry= 1 IFail=0 DXMaxC= 5.39D-01 DCOld= 1.00D+10 DXMaxT= 1.51D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53172 0.00014 0.00015 0.00087 0.00146 2.53318 R2 2.58363 -0.00084 0.00010 -0.00380 -0.00357 2.58006 R3 2.84277 0.00114 -0.00177 0.00119 -0.00058 2.84219 R4 2.91291 -0.00001 -0.00148 -0.00341 -0.00534 2.90758 R5 2.07503 -0.00211 0.00131 -0.00785 -0.00653 2.06849 R6 2.69464 -0.00057 -0.00022 -0.00229 -0.00282 2.69182 R7 2.68324 -0.00392 0.00037 -0.00838 -0.00801 2.67523 R8 2.89328 -0.00032 0.00025 -0.00072 -0.00054 2.89273 R9 2.08445 -0.00153 0.00101 -0.00558 -0.00456 2.07989 R10 2.65666 0.00023 0.00015 -0.00092 -0.00078 2.65588 R11 2.83866 0.00069 -0.00008 0.00448 0.00473 2.84339 R12 2.07939 -0.00152 0.00086 -0.00609 -0.00523 2.07416 R13 2.71592 0.00089 0.00031 0.00366 0.00397 2.71989 R14 2.04966 -0.00079 0.00021 -0.00312 -0.00291 2.04675 R15 2.70462 -0.00258 -0.00032 -0.00569 -0.00601 2.69860 R16 1.85026 0.00116 0.00099 0.00358 0.00457 1.85483 R17 1.83263 0.00028 0.00005 0.00079 0.00084 1.83347 R18 2.55195 0.00043 0.00046 -0.00030 0.00016 2.55211 R19 2.29191 -0.00341 0.00115 -0.00449 -0.00334 2.28857 R20 2.72366 0.00032 0.00003 0.00072 0.00074 2.72440 R21 2.06677 -0.00130 0.00054 -0.00503 -0.00449 2.06228 R22 2.06904 -0.00096 0.00025 -0.00372 -0.00347 2.06557 R23 2.06453 -0.00161 0.00109 -0.00492 -0.00383 2.06070 R24 2.92810 -0.00101 -0.00197 -0.00689 -0.00889 2.91921 R25 2.07653 -0.00213 0.00090 -0.00804 -0.00714 2.06939 R26 2.70788 0.00060 -0.00034 0.00061 0.00030 2.70819 R27 2.87553 0.00002 -0.00086 0.00008 -0.00078 2.87475 R28 2.93957 0.00065 -0.00124 0.00121 -0.00002 2.93956 R29 2.06971 -0.00179 0.00074 -0.00673 -0.00598 2.06372 R30 2.69502 -0.00079 0.00009 -0.00165 -0.00156 2.69346 R31 2.66082 0.00023 0.00074 0.00033 0.00107 2.66190 R32 2.91136 -0.00027 -0.00037 -0.00167 -0.00202 2.90934 R33 2.07424 -0.00130 0.00119 -0.00443 -0.00324 2.07100 R34 2.68001 0.00061 0.00004 0.00215 0.00219 2.68221 R35 2.93306 0.00075 0.00114 0.00647 0.00758 2.94063 R36 2.06824 -0.00180 0.00097 -0.00698 -0.00601 2.06223 R37 2.70324 0.00052 0.00007 0.00290 0.00297 2.70621 R38 2.05980 -0.00059 0.00078 -0.00326 -0.00248 2.05732 R39 2.70464 -0.00083 0.00082 -0.00080 0.00002 2.70466 R40 1.83225 0.00026 0.00012 0.00087 0.00099 1.83324 R41 1.83860 -0.00005 0.00005 0.00017 0.00023 1.83883 R42 2.52716 0.00001 0.00012 -0.00166 -0.00154 2.52563 R43 2.29522 -0.00252 0.00065 -0.00349 -0.00284 2.29238 R44 2.72055 0.00006 -0.00019 0.00087 0.00067 2.72122 R45 2.06821 -0.00104 0.00039 -0.00403 -0.00364 2.06456 R46 2.06287 -0.00120 0.00044 -0.00474 -0.00430 2.05857 R47 2.06795 -0.00107 0.00041 -0.00414 -0.00373 2.06422 R48 2.91368 -0.00113 0.00179 -0.00137 0.00039 2.91408 R49 2.07828 -0.00154 0.00071 -0.00633 -0.00561 2.07267 R50 2.71330 -0.00038 0.00005 -0.00068 -0.00059 2.71271 R51 2.87299 -0.00008 -0.00077 0.00013 -0.00064 2.87235 R52 2.94301 0.00031 0.00012 0.00186 0.00199 2.94500 R53 2.06875 -0.00142 0.00087 -0.00561 -0.00474 2.06401 R54 2.70475 -0.00060 0.00125 0.00104 0.00231 2.70706 R55 2.65390 -0.00055 0.00014 -0.00319 -0.00306 2.65085 R56 2.90147 0.00000 0.00015 -0.00018 -0.00002 2.90145 R57 2.07815 -0.00120 0.00084 -0.00456 -0.00372 2.07443 R58 2.66989 0.00003 -0.00019 -0.00069 -0.00089 2.66900 R59 2.94517 0.00180 -0.00245 0.00183 -0.00066 2.94451 R60 2.06964 -0.00178 0.00085 -0.00678 -0.00593 2.06371 R61 2.69089 0.00024 -0.00005 0.00209 0.00204 2.69292 R62 2.06666 -0.00118 0.00058 -0.00496 -0.00438 2.06228 R63 2.70595 -0.00202 0.00057 -0.00459 -0.00402 2.70193 R64 1.84177 0.00041 0.00021 0.00147 0.00168 1.84344 R65 1.83495 0.00014 0.00002 0.00041 0.00043 1.83538 R66 2.53677 -0.00003 -0.00019 -0.00210 -0.00229 2.53448 R67 2.29233 -0.00231 0.00064 -0.00329 -0.00265 2.28968 R68 2.72753 -0.00013 0.00000 0.00056 0.00056 2.72809 R69 2.06802 -0.00104 0.00040 -0.00402 -0.00362 2.06441 R70 2.06677 -0.00105 0.00042 -0.00405 -0.00363 2.06314 R71 2.06260 -0.00127 0.00051 -0.00492 -0.00442 2.05819 R72 2.91556 0.00030 -0.00022 0.00124 0.00100 2.91656 R73 2.07597 -0.00151 0.00082 -0.00594 -0.00512 2.07085 R74 2.70157 0.00099 -0.00044 0.00139 0.00095 2.70251 R75 2.92014 0.00076 -0.00115 0.00400 0.00285 2.92300 R76 2.93026 0.00028 -0.00038 0.00122 0.00085 2.93111 R77 2.07397 -0.00120 0.00071 -0.00473 -0.00402 2.06995 R78 2.74217 0.00038 0.00075 0.00234 0.00309 2.74526 R79 2.60572 -0.00085 -0.00043 -0.00474 -0.00517 2.60055 R80 2.91262 -0.00072 0.00034 -0.00031 0.00004 2.91266 R81 2.07616 -0.00103 0.00044 -0.00468 -0.00424 2.07192 R82 2.69979 0.00053 0.00027 0.00290 0.00317 2.70296 R83 2.90813 -0.00146 0.00107 -0.00346 -0.00240 2.90573 R84 2.07568 -0.00151 0.00077 -0.00599 -0.00522 2.07046 R85 2.66194 0.00133 -0.00038 0.00297 0.00259 2.66453 R86 2.07420 -0.00141 0.00083 -0.00517 -0.00434 2.06985 R87 1.84554 0.00034 -0.00022 0.00129 0.00106 1.84660 R88 1.83160 0.00007 -0.00022 -0.00011 -0.00033 1.83127 R89 1.84597 0.00023 -0.00015 0.00070 0.00054 1.84651 R90 2.53085 -0.00218 0.00041 -0.00523 -0.00481 2.52603 R91 2.29140 -0.00215 0.00079 -0.00318 -0.00238 2.28901 R92 1.85924 -0.00065 -0.00005 -0.00048 -0.00053 1.85871 A1 2.16726 -0.00047 0.00120 0.00050 0.00105 2.16831 A2 2.12160 -0.00117 0.00023 -0.00153 -0.00102 2.12058 A3 1.99430 0.00164 -0.00144 0.00094 -0.00024 1.99406 A4 1.89973 0.00042 0.00184 0.00814 0.01022 1.90995 A5 2.00375 0.00016 -0.00247 -0.01043 -0.01468 1.98907 A6 1.93439 0.00067 0.00122 0.01005 0.01168 1.94606 A7 1.86308 0.00046 0.00128 0.00975 0.01160 1.87468 A8 1.84272 0.00009 0.00052 0.00359 0.00377 1.84649 A9 1.91184 -0.00178 -0.00206 -0.01956 -0.02097 1.89087 A10 1.91780 0.00008 -0.00364 -0.01168 -0.01650 1.90130 A11 1.85345 0.00005 0.00081 0.00113 0.00247 1.85592 A12 1.98125 -0.00082 0.00069 -0.00166 -0.00094 1.98032 A13 1.87758 0.00026 0.00125 0.00787 0.00941 1.88700 A14 1.88293 0.00005 -0.00023 -0.00212 -0.00202 1.88091 A15 1.94844 0.00043 0.00111 0.00678 0.00765 1.95608 A16 1.92323 -0.00086 -0.00192 -0.00525 -0.00757 1.91567 A17 1.88398 0.00015 0.00232 0.00410 0.00651 1.89049 A18 1.84178 0.00045 0.00057 0.00116 0.00189 1.84368 A19 1.92358 0.00025 -0.00017 -0.00013 0.00004 1.92362 A20 1.95643 0.00025 0.00014 0.00271 0.00274 1.95916 A21 1.93197 -0.00026 -0.00085 -0.00253 -0.00347 1.92850 A22 2.09361 0.00081 -0.00103 0.00261 0.00115 2.09477 A23 2.07021 -0.00069 0.00045 -0.00524 -0.00462 2.06559 A24 2.11927 -0.00012 0.00057 0.00249 0.00324 2.12251 A25 2.09973 0.00008 -0.00213 -0.00494 -0.00912 2.09061 A26 2.13894 -0.00668 -0.00092 -0.02635 -0.02727 2.11167 A27 1.89078 -0.00048 0.00240 -0.00201 0.00039 1.89118 A28 1.87932 -0.00010 0.00096 0.00006 0.00101 1.88033 A29 2.09595 0.00361 -0.00369 0.00134 -0.00413 2.09182 A30 2.10451 -0.00182 0.00192 -0.00267 -0.00253 2.10198 A31 2.08272 -0.00179 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0.00663 -2.58674 D141 -0.43444 -0.00003 -0.00023 0.01176 0.01153 -0.42291 D142 -2.48288 0.00006 -0.00093 0.01247 0.01153 -2.47135 D143 1.66052 -0.00020 -0.00024 0.00963 0.00938 1.66990 D144 -2.55592 0.00020 0.00041 0.00972 0.01015 -2.54577 D145 1.67883 0.00029 -0.00029 0.01043 0.01014 1.68898 D146 -0.46095 0.00004 0.00040 0.00759 0.00800 -0.45295 D147 -0.71950 -0.00018 -0.00010 -0.01188 -0.01193 -0.73142 D148 -2.81537 -0.00053 0.00002 -0.01350 -0.01344 -2.82880 D149 1.38898 0.00084 -0.00306 -0.00522 -0.00827 1.38071 D150 -2.36116 -0.00109 0.00728 -0.04935 -0.04210 -2.40326 D151 -0.22850 -0.00042 0.00597 -0.04454 -0.03857 -0.26708 D152 1.78100 -0.00184 0.00886 -0.05549 -0.04658 1.73441 D153 1.06152 -0.00015 0.00267 0.00531 0.00789 1.06941 D154 -3.12692 0.00008 0.00309 0.00457 0.00759 -3.11932 D155 -1.10086 -0.00001 0.00412 0.00578 0.00985 -1.09101 D156 3.09996 -0.00018 0.00296 0.00416 0.00708 3.10705 D157 -1.08847 0.00005 0.00339 0.00342 0.00678 -1.08169 D158 0.93758 -0.00004 0.00441 0.00463 0.00904 0.94662 D159 -1.08060 -0.00023 0.00376 0.00679 0.01051 -1.07009 D160 1.01415 0.00000 0.00418 0.00605 0.01021 1.02436 D161 3.04021 -0.00009 0.00520 0.00726 0.01247 3.05268 D162 1.15889 0.00057 -0.00385 0.00414 0.00031 1.15920 D163 -3.02134 -0.00018 -0.00419 -0.00191 -0.00612 -3.02746 D164 -0.94670 0.00001 -0.00303 0.00117 -0.00187 -0.94857 D165 -2.60308 0.00018 -0.00428 -0.03027 -0.03457 -2.63765 D166 -0.52081 -0.00035 -0.00395 -0.02798 -0.03196 -0.55277 D167 1.57208 -0.00023 -0.00416 -0.03101 -0.03521 1.53687 D168 1.57857 0.00032 -0.00597 -0.02996 -0.03593 1.54264 D169 -2.62235 -0.00020 -0.00563 -0.02767 -0.03331 -2.65566 D170 -0.52946 -0.00009 -0.00585 -0.03070 -0.03657 -0.56603 D171 -0.47155 0.00023 -0.00487 -0.03034 -0.03522 -0.50677 D172 1.61072 -0.00030 -0.00454 -0.02805 -0.03261 1.57811 D173 -2.57958 -0.00019 -0.00475 -0.03107 -0.03586 -2.61544 D174 1.47287 -0.00049 -0.00245 -0.02923 -0.03173 1.44114 D175 -0.67452 -0.00043 -0.00117 -0.02719 -0.02830 -0.70282 D176 -2.74997 -0.00074 -0.00012 -0.02760 -0.02774 -2.77771 D177 2.65507 0.00044 -0.01087 0.01662 0.00581 2.66088 D178 -1.52303 0.00114 -0.01136 0.02055 0.00913 -1.51389 D179 0.58663 -0.00043 -0.00829 0.00719 -0.00109 0.58554 D180 -3.14030 -0.00002 0.00733 0.00833 0.01576 -3.12453 D181 0.05602 0.00002 -0.00764 -0.00987 -0.01761 0.03841 D182 -1.08532 0.00009 0.00097 0.00615 0.00712 -1.07820 D183 1.02121 0.00003 0.00118 0.00534 0.00652 1.02772 D184 3.10620 0.00003 0.00104 0.00533 0.00638 3.11257 D185 -2.60082 -0.00146 0.00580 -0.00182 0.00398 -2.59684 D186 1.55736 0.00063 0.00269 0.01170 0.01438 1.57174 D187 -0.53409 0.00007 0.00304 0.00679 0.00983 -0.52425 D188 1.64957 -0.00107 0.00435 0.00545 0.00981 1.65938 D189 -0.47544 0.00102 0.00124 0.01897 0.02021 -0.45523 D190 -2.56688 0.00046 0.00159 0.01407 0.01566 -2.55122 D191 -0.53198 -0.00178 0.00547 -0.00750 -0.00203 -0.53400 D192 -2.65698 0.00030 0.00235 0.00602 0.00837 -2.64861 D193 1.53476 -0.00026 0.00270 0.00112 0.00383 1.53859 D194 -0.62528 -0.00075 -0.00137 -0.01696 -0.01833 -0.64362 D195 -2.69148 -0.00022 -0.00282 -0.00898 -0.01178 -2.70327 D196 1.58859 -0.00046 -0.00251 -0.00809 -0.01058 1.57800 D197 2.44177 -0.00004 0.00122 0.00138 0.00259 2.44437 D198 -0.71786 -0.00014 0.00421 -0.00647 -0.00227 -0.72013 D199 -1.75854 -0.00026 0.00133 -0.00479 -0.00346 -1.76200 D200 1.36502 -0.00037 0.00431 -0.01264 -0.00832 1.35669 D201 0.22323 0.00032 0.00140 -0.00501 -0.00360 0.21963 D202 -2.93640 0.00021 0.00439 -0.01286 -0.00846 -2.94486 D203 1.58052 0.00009 -0.00159 -0.00124 -0.00284 1.57768 D204 -0.51406 0.00008 -0.00243 -0.00021 -0.00264 -0.51670 D205 -2.62028 0.00007 -0.00209 0.00233 0.00023 -2.62004 D206 -0.52315 0.00035 -0.00066 0.00322 0.00256 -0.52059 D207 -2.61773 0.00033 -0.00150 0.00425 0.00276 -2.61497 D208 1.55924 0.00032 -0.00116 0.00679 0.00563 1.56488 D209 -2.60025 0.00003 -0.00105 0.00159 0.00055 -2.59970 D210 1.58835 0.00002 -0.00188 0.00263 0.00075 1.58910 D211 -0.51786 0.00001 -0.00154 0.00517 0.00362 -0.51424 D212 1.16796 0.00006 0.00130 0.00370 0.00499 1.17296 D213 -0.95787 0.00005 0.00223 0.00595 0.00817 -0.94970 D214 -2.98860 -0.00003 0.00150 0.00219 0.00369 -2.98491 D215 0.81032 -0.00010 -0.01037 -0.04012 -0.05049 0.75983 D216 2.94789 -0.00022 -0.01016 -0.03856 -0.04872 2.89917 D217 -1.28851 -0.00051 -0.00979 -0.03864 -0.04842 -1.33693 D218 -0.52078 -0.00016 0.00011 0.00271 0.00283 -0.51796 D219 1.52090 0.00006 -0.00140 0.00809 0.00669 1.52759 D220 -2.73673 0.00066 -0.00307 0.01509 0.01203 -2.72469 D221 1.57166 -0.00037 0.00074 0.00067 0.00142 1.57307 D222 -2.66985 -0.00015 -0.00076 0.00605 0.00528 -2.66457 D223 -0.64429 0.00046 -0.00243 0.01305 0.01062 -0.63366 D224 -2.62541 -0.00027 0.00125 0.00120 0.00246 -2.62296 D225 -0.58373 -0.00006 -0.00026 0.00658 0.00632 -0.57741 D226 1.44183 0.00055 -0.00192 0.01358 0.01166 1.45349 D227 1.56570 0.00073 0.01423 0.06936 0.08360 1.64930 D228 -2.58869 0.00052 0.01357 0.07369 0.08725 -2.50144 D229 -0.52089 0.00078 0.01445 0.07363 0.08808 -0.43281 D230 -1.04512 -0.00123 0.00032 -0.01842 -0.01808 -1.06320 D231 1.04294 -0.00012 -0.00054 -0.01281 -0.01337 1.02957 D232 3.13213 0.00010 -0.00176 -0.00599 -0.00777 3.12436 D233 -3.07822 -0.00096 0.00097 -0.02214 -0.02114 -3.09936 D234 -0.99015 0.00016 0.00011 -0.01653 -0.01643 -1.00658 D235 1.09904 0.00037 -0.00111 -0.00971 -0.01083 1.08820 D236 1.17409 -0.00129 0.00219 -0.02986 -0.02764 1.14644 D237 -3.02103 -0.00017 0.00133 -0.02425 -0.02294 -3.04397 D238 -0.93184 0.00004 0.00011 -0.01744 -0.01734 -0.94918 D239 1.03782 0.00006 -0.00154 -0.00070 -0.00223 1.03559 D240 -1.16081 0.00015 -0.00417 0.00745 0.00326 -1.15754 D241 3.07329 0.00000 -0.00265 0.00218 -0.00047 3.07281 D242 -0.01290 -0.00010 0.00200 -0.00814 -0.00615 -0.01905 D243 -3.13669 0.00000 -0.00096 -0.00035 -0.00130 -3.13800 Item Value Threshold Converged? Maximum Force 0.006676 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.538826 0.001800 NO RMS Displacement 0.112495 0.001200 NO Predicted change in Energy=-3.150850D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:30:17 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 -7.213959 0.218748 1.074450 2 6 0 -5.986134 0.006752 -0.992593 3 6 0 -6.767626 1.239097 -1.480401 4 6 0 -8.212027 1.140159 -0.983239 5 6 0 -8.223299 0.888344 0.500153 6 1 0 -6.779395 1.183071 -2.579539 7 1 0 -8.720871 2.085557 -1.211333 8 1 0 -9.021012 1.258002 1.132686 9 1 0 -6.338665 -0.882254 -1.525072 10 8 0 -6.122051 -0.249818 0.401950 11 8 0 -4.606977 0.114472 -1.293336 12 8 0 -6.237726 2.456367 -1.019210 13 1 0 -5.361896 2.591830 -1.441081 14 8 0 -8.804065 0.057640 -1.724346 15 1 0 -9.629517 -0.189283 -1.278242 16 6 0 -7.190277 -0.049703 2.554129 17 8 0 -6.449763 -1.068929 3.040670 18 8 0 -7.754037 0.697773 3.322321 19 6 0 -6.092551 -2.247999 2.291896 20 1 0 -5.918676 -3.012814 3.050704 21 1 0 -6.907879 -2.566817 1.637402 22 1 0 -5.190286 -2.099632 1.697726 23 6 0 -2.390297 -0.383772 -0.552220 24 6 0 -0.868239 1.414046 -0.795211 25 6 0 -1.839897 2.216705 0.116570 26 6 0 -3.286721 1.965771 -0.346004 27 6 0 -3.658382 0.456045 -0.282005 28 1 0 -1.870241 -0.576382 0.392045 29 1 0 -1.634024 3.286033 -0.006763 30 1 0 -3.958258 2.536079 0.297963 31 1 0 -4.049225 0.209429 0.703723 32 1 0 -0.479266 2.029362 -1.609285 33 8 0 -1.525020 0.328807 -1.445154 34 8 0 0.189905 0.962476 0.017570 35 8 0 -1.719764 1.892920 1.493276 36 1 0 -1.041331 1.204500 1.576465 37 8 0 -3.468399 2.498809 -1.662696 38 1 0 -3.135174 1.834905 -2.291225 39 6 0 -2.770519 -1.755139 -1.089792 40 8 0 -2.336208 -1.985165 -2.332653 41 8 0 -3.396551 -2.543508 -0.412957 42 6 0 -2.697210 -3.267965 -2.878300 43 1 0 -3.784116 -3.360407 -2.939031 44 1 0 -2.251344 -3.294010 -3.871882 45 1 0 -2.303100 -4.073595 -2.254729 46 6 0 2.596066 0.850904 -0.261444 47 6 0 3.529261 -1.102636 0.687513 48 6 0 2.592626 -1.870703 -0.293041 49 6 0 1.190422 -1.249543 -0.219700 50 6 0 1.232357 0.246646 -0.652760 51 1 0 3.302398 0.633961 -1.072011 52 1 0 2.532619 -2.911230 0.051544 53 1 0 0.513777 -1.790479 -0.884647 54 1 0 1.103084 0.321359 -1.733808 55 1 0 3.542334 -1.577583 1.670986 56 8 0 3.062790 0.227232 0.944322 57 8 0 4.819141 -1.057340 0.138044 58 8 0 3.036554 -1.804385 -1.632195 59 1 0 3.878170 -2.295551 -1.677520 60 8 0 0.674035 -1.412182 1.098487 61 1 0 1.040542 -0.695091 1.641410 62 6 0 2.539580 2.363960 -0.127938 63 8 0 3.217087 2.826538 0.933096 64 8 0 1.952671 3.059060 -0.928226 65 6 0 3.172645 4.258316 1.112398 66 1 0 3.623041 4.763191 0.254688 67 1 0 2.138901 4.591611 1.223022 68 1 0 3.739932 4.451880 2.021769 69 6 0 7.088550 -1.878493 0.206782 70 6 0 7.416915 0.375567 -0.600858 71 6 0 6.813361 1.049050 0.659293 72 6 0 6.352350 0.014980 1.705145 73 6 0 5.917105 -1.292623 1.023169 74 1 0 7.660729 -2.548439 0.858444 75 1 0 5.947849 1.647218 0.350740 76 1 0 7.219513 -0.208869 2.336291 77 1 0 5.611254 -2.016164 1.786497 78 1 0 6.646228 0.186961 -1.356042 79 8 0 8.026019 -0.888669 -0.225200 80 8 0 8.393850 1.152209 -1.180705 81 1 0 8.929717 1.479897 -0.432143 82 8 0 7.799188 1.881245 1.276934 83 1 0 7.683006 2.785028 0.947137 84 8 0 5.357345 0.524052 2.564756 85 1 0 4.591059 0.792975 2.021365 86 6 0 6.618323 -2.720405 -1.002602 87 8 0 7.361434 -2.534347 -2.098042 88 8 0 5.686330 -3.493178 -0.964596 89 1 0 8.043620 -1.866510 -1.861277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1308300 0.0229302 0.0218763 Leave Link 202 at Sat Mar 29 10:30:17 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 7785.0432014701 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:30:17 2014, MaxMem= 1048576000 cpu: 0.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 692 709 715 725 741 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:30:19 2014, MaxMem= 1048576000 cpu: 21.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:30:20 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000910 -0.000823 -0.005245 Rot= 1.000000 -0.000397 -0.000110 0.000483 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85969144449 Leave Link 401 at Sat Mar 29 10:30:25 2014, MaxMem= 1048576000 cpu: 45.3 (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= -2856.91073823582 DIIS: error= 2.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91073823582 IErMin= 1 ErrMin= 2.52D-03 ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-02 BMatP= 2.59D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.351 Goal= None Shift= 0.000 GapD= 1.351 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.42D-04 MaxDP=2.33D-02 OVMax= 2.76D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.42D-04 CP: 9.99D-01 E= -2856.95786907376 Delta-E= -0.047130837942 Rises=F Damp=F DIIS: error= 4.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95786907376 IErMin= 2 ErrMin= 4.25D-04 ErrMax= 4.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 2.59D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-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= 0.195 Goal= None Shift= 0.000 RMSDP=7.20D-05 MaxDP=4.81D-03 DE=-4.71D-02 OVMax= 7.81D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.85D-05 CP: 9.99D-01 1.06D+00 E= -2856.95773597898 Delta-E= 0.000133094776 Rises=F Damp=F DIIS: error= 7.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95786907376 IErMin= 2 ErrMin= 4.25D-04 ErrMax= 7.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 5.65D-04 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.477D-01 0.653D+00 0.394D+00 Coeff-En: 0.000D+00 0.553D+00 0.447D+00 Coeff: -0.128D-01 0.580D+00 0.433D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=4.81D-03 DE= 1.33D-04 OVMax= 7.18D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.37D-05 CP: 9.99D-01 1.08D+00 4.15D-01 E= -2856.95850597614 Delta-E= -0.000769997163 Rises=F Damp=F DIIS: error= 3.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95850597614 IErMin= 4 ErrMin= 3.12D-04 ErrMax= 3.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 5.65D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03 Coeff-Com: -0.194D-01 0.214D+00 0.291D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.148D+00 0.852D+00 Coeff: -0.194D-01 0.213D+00 0.291D+00 0.516D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.80D-03 DE=-7.70D-04 OVMax= 2.47D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.92D-06 CP: 9.99D-01 1.08D+00 5.24D-01 6.11D-01 E= -2856.95863016422 Delta-E= -0.000124188073 Rises=F Damp=F DIIS: error= 8.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95863016422 IErMin= 5 ErrMin= 8.26D-05 ErrMax= 8.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.68D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-02 0.570D-01 0.131D+00 0.311D+00 0.507D+00 Coeff: -0.627D-02 0.570D-01 0.131D+00 0.311D+00 0.507D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=4.54D-04 DE=-1.24D-04 OVMax= 3.71D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95859752710 Delta-E= 0.000032637114 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95859752710 IErMin= 1 ErrMin= 5.42D-05 ErrMax= 5.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-06 BMatP= 7.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=4.54D-04 DE= 3.26D-05 OVMax= 3.82D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.95860273849 Delta-E= -0.000005211388 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95860273849 IErMin= 2 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 7.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D+00 0.704D+00 Coeff: 0.296D+00 0.704D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=3.45D-04 DE=-5.21D-06 OVMax= 5.20D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.30D-06 CP: 1.00D+00 9.96D-01 E= -2856.95860211313 Delta-E= 0.000000625359 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95860273849 IErMin= 2 ErrMin= 3.35D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 2.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02 0.534D+00 0.463D+00 Coeff: 0.274D-02 0.534D+00 0.463D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.07D-04 DE= 6.25D-07 OVMax= 3.14D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.67D-07 CP: 1.00D+00 1.01D+00 4.64D-01 E= -2856.95860457689 Delta-E= -0.000002463757 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95860457689 IErMin= 4 ErrMin= 5.84D-06 ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-08 BMatP= 2.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02 0.325D+00 0.297D+00 0.383D+00 Coeff: -0.514D-02 0.325D+00 0.297D+00 0.383D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=2.92D-05 DE=-2.46D-06 OVMax= 3.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.01D+00 4.76D-01 4.95D-01 E= -2856.95860464681 Delta-E= -0.000000069924 Rises=F Damp=F DIIS: error= 6.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95860464681 IErMin= 5 ErrMin= 6.64D-07 ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 9.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02 0.131D+00 0.122D+00 0.198D+00 0.552D+00 Coeff: -0.277D-02 0.131D+00 0.122D+00 0.198D+00 0.552D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.91D-08 MaxDP=3.68D-06 DE=-6.99D-08 OVMax= 8.01D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.24D-08 CP: 1.00D+00 1.01D+00 4.77D-01 4.98D-01 7.33D-01 E= -2856.95860464812 Delta-E= -0.000000001302 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95860464812 IErMin= 6 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.922D-03 0.372D-01 0.352D-01 0.645D-01 0.267D+00 0.597D+00 Coeff: -0.922D-03 0.372D-01 0.352D-01 0.645D-01 0.267D+00 0.597D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=2.42D-06 DE=-1.30D-09 OVMax= 6.33D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 1.01D+00 4.77D-01 5.01D-01 7.66D-01 CP: 8.40D-01 E= -2856.95860464865 Delta-E= -0.000000000533 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95860464865 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-04-0.154D-02-0.109D-02 0.296D-02 0.631D-01 0.383D+00 Coeff-Com: 0.554D+00 Coeff: -0.614D-04-0.154D-02-0.109D-02 0.296D-02 0.631D-01 0.383D+00 Coeff: 0.554D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=1.38D-06 DE=-5.33D-10 OVMax= 3.29D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.60D-09 CP: 1.00D+00 1.01D+00 4.78D-01 5.04D-01 7.77D-01 CP: 9.03D-01 6.25D-01 E= -2856.95860464867 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95860464867 IErMin= 8 ErrMin= 4.12D-08 ErrMax= 4.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-12 BMatP= 5.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-04-0.430D-02-0.387D-02-0.436D-02 0.113D-01 0.165D+00 Coeff-Com: 0.320D+00 0.517D+00 Coeff: 0.492D-04-0.430D-02-0.387D-02-0.436D-02 0.113D-01 0.165D+00 Coeff: 0.320D+00 0.517D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.01D-09 MaxDP=3.71D-07 DE=-2.00D-11 OVMax= 9.42D-07 SCF Done: E(RB3LYP) = -2856.95860465 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0086 KE= 2.832512758297D+03 PE=-2.226275842974D+04 EE= 8.788243865324D+03 Leave Link 502 at Sat Mar 29 10:33:58 2014, MaxMem= 1048576000 cpu: 1696.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:33:59 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:33:59 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:34:55 2014, MaxMem= 1048576000 cpu: 447.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.62197597D+00-6.87611042D-03-9.91663505D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002633299 -0.002039225 -0.001608424 2 6 0.002223712 0.000189294 0.000645512 3 6 -0.001203436 -0.001459683 -0.001424874 4 6 -0.001273667 0.000434301 0.000859863 5 6 0.000829473 -0.000788005 -0.001046941 6 1 0.000560045 0.000360900 0.000247669 7 1 0.000441207 0.000355539 -0.000138596 8 1 -0.000719791 -0.000321172 -0.000120883 9 1 -0.001143097 0.000473786 -0.000410765 10 8 -0.001502718 0.000808854 0.002258348 11 8 0.000020111 -0.001476508 -0.001457377 12 8 0.002494014 0.001257433 0.000559695 13 1 -0.001658640 -0.001328452 -0.000797019 14 8 -0.000557486 0.000458547 -0.000246881 15 1 0.000338424 0.000168884 0.000262386 16 6 0.006991645 0.004649489 0.001334715 17 8 -0.001254238 -0.000500595 0.000114472 18 8 -0.002519403 -0.002744200 -0.000248710 19 6 -0.000260681 0.000077073 -0.000291580 20 1 -0.000243155 -0.000436684 0.000054728 21 1 -0.000719886 0.000092211 -0.000353629 22 1 0.000220005 0.000602490 0.000337666 23 6 -0.001017886 0.000061082 0.000280618 24 6 -0.002757352 -0.001909459 -0.001238475 25 6 0.000984097 0.000940961 0.000111747 26 6 0.001075895 0.000575895 0.000135553 27 6 0.001682190 0.001029220 0.001905509 28 1 0.000673769 0.000465967 0.000110665 29 1 0.001343465 0.000182188 -0.000785740 30 1 -0.000253678 -0.000294489 0.000310964 31 1 0.000806570 0.000393516 -0.000643058 32 1 -0.000011738 0.000247936 -0.000167768 33 8 0.001539706 0.000587227 0.000419369 34 8 0.000558614 -0.000312451 0.000273953 35 8 -0.004207359 -0.003662248 -0.000050079 36 1 0.003173048 0.001894716 -0.000220572 37 8 -0.000812410 0.001191150 0.000259744 38 1 -0.001199882 -0.000327525 0.000501551 39 6 0.000777160 0.000953884 0.001565225 40 8 0.000187049 -0.000744993 -0.000301028 41 8 -0.000602835 -0.000653163 -0.001048015 42 6 0.000140494 0.000151949 -0.000077192 43 1 -0.000229492 -0.000051705 -0.000035911 44 1 0.000069517 -0.000160424 -0.000323232 45 1 0.000087281 -0.000205342 0.000127203 46 6 0.000443621 -0.000498235 -0.000728442 47 6 0.000479472 -0.000448651 -0.000205524 48 6 0.000440096 0.000772148 0.000522315 49 6 -0.000167856 -0.000080284 0.001014411 50 6 -0.001245381 0.001014075 0.000523962 51 1 0.000380551 -0.000457619 -0.000126401 52 1 -0.000085560 0.000120669 0.000129030 53 1 0.000145066 -0.000438343 -0.000030043 54 1 -0.000165394 -0.000017505 -0.000298030 55 1 0.000108477 -0.000161707 0.000014272 56 8 -0.001162550 0.000726636 -0.001550706 57 8 -0.000839939 -0.000968919 -0.000949669 58 8 0.000693532 -0.000328132 -0.000591481 59 1 -0.000679284 0.000629980 0.000465402 60 8 -0.000962088 0.000493940 -0.001120087 61 1 0.000728656 -0.000483601 0.000203945 62 6 -0.004236018 -0.000210250 0.001229276 63 8 0.000939095 0.000209197 -0.000490109 64 8 0.002103750 0.000499266 -0.000641140 65 6 0.000273479 -0.000040066 0.000263232 66 1 0.000052985 0.000091192 -0.000181507 67 1 -0.000288323 -0.000096926 -0.000011627 68 1 0.000220243 -0.000003016 0.000192864 69 6 -0.000398099 -0.000047980 0.000147582 70 6 0.000237649 -0.000042580 0.000299698 71 6 -0.000242046 -0.000414247 0.000743055 72 6 -0.000233453 0.000418994 0.000483457 73 6 0.000787660 0.000318360 0.000289652 74 1 0.000002212 -0.000086585 0.000220468 75 1 0.000264787 0.000241557 -0.000242344 76 1 0.000279062 0.000348942 0.000126462 77 1 0.000305796 -0.000048664 0.000122698 78 1 -0.000379273 -0.000140393 -0.000042004 79 8 -0.000227020 -0.000102798 -0.000486527 80 8 0.000149215 -0.000441919 -0.000071897 81 1 0.000174867 0.000510312 0.000217557 82 8 0.001002756 -0.000001129 -0.001377486 83 1 -0.000615286 0.000058015 0.000832183 84 8 0.001989776 -0.000309187 0.000647312 85 1 -0.000773856 -0.000122744 0.000979487 86 6 -0.001018457 -0.000577230 0.000558235 87 8 0.000353183 0.000344057 -0.000770684 88 8 0.000162951 0.000629808 0.000299000 89 1 0.000565584 -0.000046607 -0.000250249 ------------------------------------------------------------------- Cartesian Forces: Max 0.006991645 RMS 0.001060246 Leave Link 716 at Sat Mar 29 10:34:55 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 0.007381919 RMS 0.000928938 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 = .92894D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -2.45D-03 DEPred=-3.15D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 2.5355D+00 2.0363D+00 Trust test= 7.78D-01 RLast= 6.79D-01 DXMaxT set to 2.04D+00 ITU= 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00160 0.00325 0.00334 0.00407 0.00479 Eigenvalues --- 0.00488 0.00501 0.00533 0.00588 0.00668 Eigenvalues --- 0.00712 0.00957 0.01042 0.01049 0.01101 Eigenvalues --- 0.01131 0.01276 0.01293 0.01325 0.01352 Eigenvalues --- 0.01368 0.01371 0.01436 0.01438 0.01463 Eigenvalues --- 0.01484 0.01496 0.01503 0.01519 0.01523 Eigenvalues --- 0.01561 0.01609 0.01617 0.01711 0.01858 Eigenvalues --- 0.01927 0.02165 0.02204 0.02242 0.02267 Eigenvalues --- 0.02305 0.02399 0.03019 0.03063 0.03123 Eigenvalues --- 0.03532 0.03646 0.03722 0.03982 0.04255 Eigenvalues --- 0.04439 0.04471 0.04526 0.04618 0.04666 Eigenvalues --- 0.04685 0.04765 0.04793 0.04848 0.04874 Eigenvalues --- 0.04888 0.04924 0.04984 0.05041 0.05202 Eigenvalues --- 0.05206 0.05225 0.05447 0.05642 0.05666 Eigenvalues --- 0.05744 0.05893 0.05930 0.06036 0.06120 Eigenvalues --- 0.06330 0.06530 0.06548 0.06636 0.06790 Eigenvalues --- 0.06820 0.06833 0.06848 0.06965 0.07092 Eigenvalues --- 0.07148 0.07370 0.07436 0.07531 0.07546 Eigenvalues --- 0.07753 0.08183 0.08249 0.08619 0.09275 Eigenvalues --- 0.09400 0.09665 0.10012 0.10146 0.10238 Eigenvalues --- 0.10252 0.10613 0.10697 0.10699 0.10723 Eigenvalues --- 0.11448 0.11647 0.11919 0.12160 0.12305 Eigenvalues --- 0.13301 0.15165 0.15349 0.15563 0.15641 Eigenvalues --- 0.15878 0.15947 0.15976 0.15982 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16013 0.16024 0.16177 0.16332 0.16677 Eigenvalues --- 0.16806 0.17238 0.17529 0.17588 0.18106 Eigenvalues --- 0.18733 0.19076 0.19368 0.19563 0.20069 Eigenvalues --- 0.20113 0.20395 0.20792 0.21096 0.21230 Eigenvalues --- 0.21768 0.22059 0.22531 0.24097 0.24792 Eigenvalues --- 0.24918 0.24958 0.24980 0.24990 0.24996 Eigenvalues --- 0.24999 0.25000 0.25087 0.25256 0.25682 Eigenvalues --- 0.26018 0.26145 0.26177 0.26327 0.26721 Eigenvalues --- 0.26966 0.26984 0.27425 0.27500 0.27770 Eigenvalues --- 0.27804 0.27868 0.28156 0.28361 0.29352 Eigenvalues --- 0.30097 0.30214 0.30421 0.30442 0.30503 Eigenvalues --- 0.30533 0.30609 0.30662 0.30732 0.30763 Eigenvalues --- 0.30830 0.30863 0.30890 0.30995 0.31050 Eigenvalues --- 0.31109 0.31133 0.31203 0.31349 0.31504 Eigenvalues --- 0.31565 0.31635 0.31771 0.31805 0.31844 Eigenvalues --- 0.31934 0.31940 0.31947 0.31964 0.32038 Eigenvalues --- 0.32696 0.33563 0.33728 0.36683 0.38225 Eigenvalues --- 0.38420 0.38680 0.39679 0.40699 0.40753 Eigenvalues --- 0.40944 0.41058 0.41250 0.41396 0.41574 Eigenvalues --- 0.41669 0.41806 0.42494 0.42695 0.42791 Eigenvalues --- 0.43099 0.43114 0.43549 0.43593 0.43777 Eigenvalues --- 0.44174 0.44706 0.45980 0.46789 0.49168 Eigenvalues --- 0.50537 0.51961 0.52524 0.52811 0.53147 Eigenvalues --- 0.53194 0.53254 0.53387 0.53707 0.53755 Eigenvalues --- 0.53909 0.54110 0.54202 0.54434 0.54695 Eigenvalues --- 0.56935 0.72260 0.87081 0.89934 0.90094 Eigenvalues --- 0.90397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.15293556D-03. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.45D-03 SmlDif= 1.00D-05 RMS Error= 0.4438094934D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.00437 -0.00437 Iteration 1 RMS(Cart)= 0.40905614 RMS(Int)= 0.04461297 Iteration 2 RMS(Cart)= 0.08170671 RMS(Int)= 0.02226084 Iteration 3 RMS(Cart)= 0.01615760 RMS(Int)= 0.00696013 Iteration 4 RMS(Cart)= 0.00695807 RMS(Int)= 0.00149107 Iteration 5 RMS(Cart)= 0.00031094 RMS(Int)= 0.00145939 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00145939 ITry= 1 IFail=0 DXMaxC= 2.45D+00 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53318 0.00004 0.00001 0.00470 0.00759 2.54077 R2 2.58006 -0.00022 -0.00002 -0.01006 -0.00964 2.57043 R3 2.84219 0.00066 0.00000 0.00000 0.00000 2.84218 R4 2.90758 0.00034 -0.00002 -0.01940 -0.02239 2.88519 R5 2.06849 0.00018 -0.00003 -0.01032 -0.01035 2.05814 R6 2.69182 0.00149 -0.00001 -0.00359 -0.00605 2.68577 R7 2.67523 0.00152 -0.00004 -0.00954 -0.00958 2.66565 R8 2.89273 0.00073 0.00000 0.00128 0.00097 2.89370 R9 2.07989 -0.00027 -0.00002 -0.00853 -0.00855 2.07133 R10 2.65588 0.00018 0.00000 -0.00378 -0.00379 2.65209 R11 2.84339 -0.00079 0.00002 0.01129 0.01396 2.85735 R12 2.07416 0.00013 -0.00002 -0.00934 -0.00936 2.06480 R13 2.71989 -0.00039 0.00002 0.00759 0.00760 2.72749 R14 2.04675 0.00035 -0.00001 -0.00436 -0.00437 2.04238 R15 2.69860 0.00236 -0.00003 -0.00653 -0.00656 2.69204 R16 1.85483 -0.00132 0.00002 0.00668 0.00670 1.86153 R17 1.83347 -0.00021 0.00000 0.00093 0.00094 1.83441 R18 2.55211 -0.00116 0.00000 0.00064 0.00064 2.55275 R19 2.28857 -0.00068 -0.00001 -0.00779 -0.00780 2.28077 R20 2.72440 -0.00039 0.00000 -0.00008 -0.00008 2.72432 R21 2.06228 0.00031 -0.00002 -0.00668 -0.00670 2.05558 R22 2.06557 0.00072 -0.00002 -0.00393 -0.00394 2.06163 R23 2.06070 0.00008 -0.00002 -0.00647 -0.00649 2.05420 R24 2.91921 0.00042 -0.00004 -0.02116 -0.02201 2.89720 R25 2.06939 0.00033 -0.00003 -0.01176 -0.01179 2.05760 R26 2.70819 0.00060 0.00000 0.00108 0.00206 2.71024 R27 2.87475 0.00057 0.00000 -0.00017 -0.00017 2.87457 R28 2.93956 -0.00073 0.00000 -0.00488 -0.00487 2.93468 R29 2.06372 0.00026 -0.00003 -0.00877 -0.00880 2.05493 R30 2.69346 -0.00152 -0.00001 -0.00875 -0.00864 2.68482 R31 2.66190 0.00029 0.00000 0.00194 0.00195 2.66384 R32 2.90934 -0.00044 -0.00001 -0.00515 -0.00453 2.90482 R33 2.07100 0.00052 -0.00001 -0.00247 -0.00249 2.06852 R34 2.68221 0.00005 0.00001 0.00461 0.00462 2.68682 R35 2.94063 -0.00042 0.00003 0.01765 0.01684 2.95748 R36 2.06223 0.00019 -0.00003 -0.00962 -0.00965 2.05258 R37 2.70621 -0.00012 0.00001 0.00729 0.00730 2.71352 R38 2.05732 -0.00096 -0.00001 -0.00833 -0.00834 2.04898 R39 2.70466 -0.00089 0.00000 -0.00142 -0.00142 2.70324 R40 1.83324 0.00086 0.00000 0.00372 0.00373 1.83697 R41 1.83883 -0.00051 0.00000 -0.00077 -0.00077 1.83806 R42 2.52563 0.00082 -0.00001 -0.00191 -0.00192 2.52370 R43 2.29238 0.00015 -0.00001 -0.00473 -0.00474 2.28763 R44 2.72122 0.00034 0.00000 0.00308 0.00308 2.72430 R45 2.06456 0.00023 -0.00002 -0.00563 -0.00565 2.05891 R46 2.05857 0.00033 -0.00002 -0.00646 -0.00648 2.05209 R47 2.06422 0.00026 -0.00002 -0.00577 -0.00578 2.05844 R48 2.91408 0.00045 0.00000 0.00366 0.00363 2.91770 R49 2.07267 0.00043 -0.00002 -0.00929 -0.00932 2.06335 R50 2.71271 0.00047 0.00000 0.00032 0.00040 2.71310 R51 2.87235 0.00051 0.00000 0.00013 0.00013 2.87248 R52 2.94500 -0.00026 0.00001 0.00352 0.00357 2.94857 R53 2.06401 0.00008 -0.00002 -0.00870 -0.00872 2.05529 R54 2.70706 0.00101 0.00001 0.01027 0.01038 2.71744 R55 2.65085 0.00071 -0.00001 -0.00709 -0.00710 2.64374 R56 2.90145 0.00005 0.00000 -0.00077 -0.00082 2.90063 R57 2.07443 -0.00007 -0.00002 -0.00645 -0.00646 2.06797 R58 2.66900 0.00014 0.00000 -0.00313 -0.00313 2.66587 R59 2.94451 -0.00018 0.00000 -0.01066 -0.01079 2.93372 R60 2.06371 0.00015 -0.00003 -0.01011 -0.01014 2.05357 R61 2.69292 -0.00076 0.00001 0.00445 0.00446 2.69738 R62 2.06228 0.00031 -0.00002 -0.00693 -0.00695 2.05533 R63 2.70193 0.00344 -0.00002 0.00064 0.00062 2.70255 R64 1.84344 -0.00092 0.00001 0.00238 0.00239 1.84583 R65 1.83538 0.00003 0.00000 0.00064 0.00064 1.83602 R66 2.53448 0.00048 -0.00001 -0.00482 -0.00483 2.52965 R67 2.28968 -0.00031 -0.00001 -0.00478 -0.00479 2.28489 R68 2.72809 -0.00002 0.00000 0.00133 0.00133 2.72943 R69 2.06441 0.00021 -0.00002 -0.00561 -0.00563 2.05878 R70 2.06314 0.00024 -0.00002 -0.00545 -0.00547 2.05767 R71 2.05819 0.00028 -0.00002 -0.00677 -0.00679 2.05139 R72 2.91656 -0.00044 0.00000 -0.00082 -0.00081 2.91575 R73 2.07085 0.00019 -0.00002 -0.00851 -0.00853 2.06232 R74 2.70251 -0.00046 0.00000 0.00160 0.00159 2.70410 R75 2.92300 -0.00008 0.00001 0.00774 0.00776 2.93075 R76 2.93111 0.00009 0.00000 0.00174 0.00175 2.93286 R77 2.06995 0.00032 -0.00002 -0.00592 -0.00593 2.06401 R78 2.74526 -0.00051 0.00001 0.01082 0.01080 2.75605 R79 2.60055 0.00021 -0.00002 -0.01348 -0.01350 2.58705 R80 2.91266 0.00041 0.00000 -0.00276 -0.00272 2.90993 R81 2.07192 -0.00001 -0.00002 -0.00826 -0.00828 2.06364 R82 2.70296 0.00006 0.00001 0.00854 0.00855 2.71151 R83 2.90573 0.00179 -0.00001 0.00099 0.00097 2.90670 R84 2.07046 0.00022 -0.00002 -0.00871 -0.00873 2.06173 R85 2.66453 -0.00002 0.00001 0.00480 0.00482 2.66934 R86 2.06985 0.00003 -0.00002 -0.00738 -0.00740 2.06246 R87 1.84660 0.00043 0.00000 0.00412 0.00412 1.85072 R88 1.83127 -0.00015 0.00000 -0.00166 -0.00167 1.82960 R89 1.84651 0.00003 0.00000 0.00123 0.00123 1.84775 R90 2.52603 0.00139 -0.00002 -0.00717 -0.00719 2.51884 R91 2.28901 -0.00052 -0.00001 -0.00462 -0.00463 2.28439 R92 1.85871 0.00030 0.00000 -0.00018 -0.00018 1.85853 A1 2.16831 0.00044 0.00000 0.00305 -0.00275 2.16556 A2 2.12058 0.00065 0.00000 0.00468 0.00751 2.12809 A3 1.99406 -0.00110 0.00000 -0.00821 -0.00550 1.98856 A4 1.90995 -0.00042 0.00004 0.00595 0.00741 1.91736 A5 1.98907 -0.00033 -0.00006 -0.04326 -0.05639 1.93269 A6 1.94606 -0.00300 0.00005 0.02665 0.03129 1.97735 A7 1.87468 -0.00020 0.00005 0.02148 0.02507 1.89975 A8 1.84649 0.00095 0.00002 0.01257 0.01048 1.85697 A9 1.89087 0.00320 -0.00009 -0.01950 -0.01415 1.87672 A10 1.90130 0.00055 -0.00007 -0.04118 -0.04903 1.85227 A11 1.85592 0.00047 0.00001 0.00552 0.00945 1.86537 A12 1.98032 -0.00159 0.00000 -0.00156 -0.00120 1.97911 A13 1.88700 -0.00037 0.00004 0.02289 0.02509 1.91208 A14 1.88091 0.00141 -0.00001 0.00499 0.00710 1.88802 A15 1.95608 -0.00044 0.00003 0.00898 0.00722 1.96330 A16 1.91567 0.00011 -0.00003 -0.01258 -0.01527 1.90040 A17 1.89049 0.00003 0.00003 0.01997 0.02073 1.91122 A18 1.84368 0.00000 0.00001 -0.00235 -0.00127 1.84241 A19 1.92362 0.00033 0.00000 0.00246 0.00487 1.92850 A20 1.95916 -0.00037 0.00001 0.00393 0.00285 1.96201 A21 1.92850 -0.00010 -0.00002 -0.01102 -0.01155 1.91695 A22 2.09477 0.00039 0.00001 0.00593 0.00236 2.09712 A23 2.06559 0.00009 -0.00002 -0.01121 -0.00974 2.05585 A24 2.12251 -0.00048 0.00001 0.00442 0.00601 2.12853 A25 2.09061 -0.00029 -0.00004 -0.03120 -0.04679 2.04382 A26 2.11167 0.00562 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0.00020 -0.00018 -0.10335 -0.10353 0.15593 D137 -2.90284 -0.00147 -0.00004 -0.15708 -0.15682 -3.05966 D138 1.60363 0.00011 0.00004 0.00096 0.00105 1.60468 D139 -0.44481 0.00021 0.00004 0.00216 0.00219 -0.44262 D140 -2.58674 0.00038 0.00003 0.00213 0.00215 -2.58459 D141 -0.42291 -0.00019 0.00005 -0.00429 -0.00420 -0.42711 D142 -2.47135 -0.00009 0.00005 -0.00308 -0.00306 -2.47442 D143 1.66990 0.00009 0.00004 -0.00312 -0.00310 1.66680 D144 -2.54577 -0.00052 0.00004 -0.00514 -0.00503 -2.55080 D145 1.68898 -0.00042 0.00004 -0.00394 -0.00389 1.68508 D146 -0.45295 -0.00024 0.00003 -0.00398 -0.00393 -0.45689 D147 -0.73142 0.00033 -0.00005 -0.00007 0.00010 -0.73132 D148 -2.82880 0.00063 -0.00006 -0.00306 -0.00296 -2.83177 D149 1.38071 -0.00081 -0.00004 -0.00722 -0.00716 1.37355 D150 -2.40326 0.00220 -0.00018 0.09520 0.09491 -2.30834 D151 -0.26708 0.00136 -0.00017 0.09005 0.08990 -0.17718 D152 1.73441 0.00349 -0.00020 0.09814 0.09801 1.83243 D153 1.06941 0.00032 0.00003 0.03154 0.03137 1.10078 D154 -3.11932 0.00020 0.00003 0.02739 0.02722 -3.09211 D155 -1.09101 0.00004 0.00004 0.03267 0.03261 -1.05840 D156 3.10705 0.00022 0.00003 0.02586 0.02579 3.13284 D157 -1.08169 0.00010 0.00003 0.02171 0.02164 -1.06005 D158 0.94662 -0.00006 0.00004 0.02699 0.02704 0.97366 D159 -1.07009 0.00027 0.00005 0.03649 0.03648 -1.03360 D160 1.02436 0.00015 0.00004 0.03234 0.03233 1.05670 D161 3.05268 -0.00001 0.00005 0.03762 0.03773 3.09041 D162 1.15920 -0.00078 0.00000 -0.02589 -0.02580 1.13340 D163 -3.02746 0.00038 -0.00003 -0.03305 -0.03316 -3.06061 D164 -0.94857 -0.00010 -0.00001 -0.02195 -0.02196 -0.97053 D165 -2.63765 -0.00013 -0.00015 -0.06665 -0.06680 -2.70445 D166 -0.55277 0.00045 -0.00014 -0.05510 -0.05522 -0.60798 D167 1.53687 0.00017 -0.00015 -0.06739 -0.06758 1.46928 D168 1.54264 -0.00011 -0.00016 -0.07279 -0.07296 1.46968 D169 -2.65566 0.00047 -0.00015 -0.06124 -0.06138 -2.71704 D170 -0.56603 0.00019 -0.00016 -0.07353 -0.07374 -0.63977 D171 -0.50677 -0.00001 -0.00015 -0.06764 -0.06783 -0.57460 D172 1.57811 0.00056 -0.00014 -0.05609 -0.05625 1.52186 D173 -2.61544 0.00028 -0.00016 -0.06838 -0.06862 -2.68406 D174 1.44114 -0.00047 -0.00014 -0.10023 -0.10052 1.34062 D175 -0.70282 -0.00059 -0.00012 -0.09041 -0.09034 -0.79316 D176 -2.77771 -0.00051 -0.00012 -0.08490 -0.08507 -2.86277 D177 2.66088 -0.00039 0.00003 -0.01570 -0.01561 2.64527 D178 -1.51389 -0.00053 0.00004 -0.02480 -0.02488 -1.53878 D179 0.58554 0.00118 0.00000 -0.01241 -0.01236 0.57318 D180 -3.12453 -0.00076 0.00007 -0.02347 -0.02379 3.13486 D181 0.03841 0.00095 -0.00008 0.03233 0.03264 0.07105 D182 -1.07820 0.00010 0.00003 0.02463 0.02466 -1.05353 D183 1.02772 0.00004 0.00003 0.02232 0.02235 1.05007 D184 3.11257 0.00006 0.00003 0.02239 0.02242 3.13499 D185 -2.59684 0.00181 0.00002 0.00695 0.00698 -2.58986 D186 1.57174 -0.00098 0.00006 0.00521 0.00527 1.57701 D187 -0.52425 0.00010 0.00004 0.00721 0.00727 -0.51698 D188 1.65938 0.00177 0.00004 0.00994 0.01002 1.66940 D189 -0.45523 -0.00102 0.00009 0.00820 0.00831 -0.44692 D190 -2.55122 0.00007 0.00007 0.01020 0.01031 -2.54091 D191 -0.53400 0.00179 -0.00001 -0.00288 -0.00286 -0.53686 D192 -2.64861 -0.00100 0.00004 -0.00461 -0.00457 -2.65318 D193 1.53859 0.00008 0.00002 -0.00262 -0.00257 1.53601 D194 -0.64362 0.00076 -0.00008 -0.02700 -0.02703 -0.67065 D195 -2.70327 0.00054 -0.00005 -0.02074 -0.02070 -2.72396 D196 1.57800 0.00008 -0.00005 -0.02387 -0.02392 1.55409 D197 2.44437 0.00021 0.00001 0.03054 0.03053 2.47490 D198 -0.72013 0.00036 -0.00001 0.04874 0.04868 -0.67145 D199 -1.76200 0.00002 -0.00002 0.02201 0.02202 -1.73997 D200 1.35669 0.00017 -0.00004 0.04020 0.04017 1.39687 D201 0.21963 0.00006 -0.00002 0.03084 0.03086 0.25049 D202 -2.94486 0.00021 -0.00004 0.04903 0.04901 -2.89586 D203 1.57768 -0.00030 -0.00001 -0.01109 -0.01113 1.56655 D204 -0.51670 -0.00022 -0.00001 -0.01535 -0.01536 -0.53206 D205 -2.62004 0.00007 0.00000 -0.01125 -0.01124 -2.63128 D206 -0.52059 -0.00033 0.00001 0.00499 0.00503 -0.51556 D207 -2.61497 -0.00025 0.00001 0.00074 0.00080 -2.61417 D208 1.56488 0.00004 0.00002 0.00483 0.00492 1.56979 D209 -2.59970 -0.00015 0.00000 0.00249 0.00248 -2.59723 D210 1.58910 -0.00007 0.00000 -0.00177 -0.00176 1.58734 D211 -0.51424 0.00022 0.00002 0.00233 0.00236 -0.51188 D212 1.17296 -0.00006 0.00002 0.02366 0.02367 1.19663 D213 -0.94970 0.00001 0.00004 0.03314 0.03311 -0.91660 D214 -2.98491 -0.00013 0.00002 0.01913 0.01912 -2.96579 D215 0.75983 -0.00027 -0.00022 -0.15498 -0.15524 0.60459 D216 2.89917 -0.00022 -0.00021 -0.14719 -0.14744 2.75173 D217 -1.33693 -0.00009 -0.00021 -0.14638 -0.14652 -1.48345 D218 -0.51796 0.00041 0.00001 -0.02083 -0.02079 -0.53874 D219 1.52759 0.00019 0.00003 -0.03308 -0.03302 1.49457 D220 -2.72469 -0.00064 0.00005 -0.03984 -0.03976 -2.76446 D221 1.57307 0.00046 0.00001 -0.01658 -0.01657 1.55650 D222 -2.66457 0.00024 0.00002 -0.02883 -0.02880 -2.69337 D223 -0.63366 -0.00059 0.00005 -0.03559 -0.03555 -0.66921 D224 -2.62296 0.00056 0.00001 -0.00910 -0.00905 -2.63201 D225 -0.57741 0.00034 0.00003 -0.02135 -0.02128 -0.59869 D226 1.45349 -0.00049 0.00005 -0.02811 -0.02803 1.42546 D227 1.64930 0.00036 0.00037 0.28059 0.28100 1.93029 D228 -2.50144 0.00074 0.00038 0.27232 0.27265 -2.22879 D229 -0.43281 0.00068 0.00039 0.28256 0.28295 -0.14986 D230 -1.06320 0.00202 -0.00008 0.03596 0.03591 -1.02730 D231 1.02957 0.00008 -0.00006 0.02023 0.02015 1.04972 D232 3.12436 -0.00030 -0.00003 0.01915 0.01910 -3.13973 D233 -3.09936 0.00207 -0.00009 0.05263 0.05258 -3.04678 D234 -1.00658 0.00012 -0.00007 0.03690 0.03682 -0.96976 D235 1.08820 -0.00026 -0.00005 0.03583 0.03578 1.12398 D236 1.14644 0.00287 -0.00012 0.05213 0.05205 1.19850 D237 -3.04397 0.00092 -0.00010 0.03640 0.03630 -3.00767 D238 -0.94918 0.00054 -0.00008 0.03533 0.03525 -0.91393 D239 1.03559 0.00037 -0.00001 0.01989 0.01990 1.05549 D240 -1.15754 0.00017 0.00001 0.00842 0.00841 -1.14914 D241 3.07281 0.00035 0.00000 0.00851 0.00852 3.08134 D242 -0.01905 0.00034 -0.00003 0.01213 0.01214 -0.00691 D243 -3.13800 0.00021 -0.00001 -0.00574 -0.00578 3.13940 Item Value Threshold Converged? Maximum Force 0.007382 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 2.448095 0.001800 NO RMS Displacement 0.429943 0.001200 NO Predicted change in Energy=-5.005504D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:34:56 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 -7.518012 0.216535 0.644947 2 6 0 -5.889334 0.137722 -1.079223 3 6 0 -6.538686 1.397327 -1.647363 4 6 0 -8.050535 1.163257 -1.581419 5 6 0 -8.426212 0.786897 -0.165970 6 1 0 -6.224447 1.472630 -2.694753 7 1 0 -8.574115 2.072174 -1.887372 8 1 0 -9.398650 1.014041 0.247380 9 1 0 -6.228800 -0.735901 -1.633956 10 8 0 -6.227699 -0.028538 0.291109 11 8 0 -4.481766 0.145673 -1.171326 12 8 0 -6.242732 2.556377 -0.913454 13 1 0 -5.345844 2.856621 -1.188820 14 8 0 -8.319597 0.102727 -2.522734 15 1 0 -9.170164 -0.296663 -2.279144 16 6 0 -7.841188 -0.151366 2.067016 17 8 0 -7.077602 -1.069137 2.699034 18 8 0 -8.708962 0.428340 2.673309 19 6 0 -6.529061 -2.231410 2.045903 20 1 0 -6.540065 -3.008911 2.806565 21 1 0 -7.150144 -2.545380 1.205732 22 1 0 -5.512472 -2.067634 1.697512 23 6 0 -2.424511 -0.364830 -0.121840 24 6 0 -0.916908 1.403920 -0.496262 25 6 0 -1.859651 2.182139 0.461504 26 6 0 -3.311439 1.986632 -0.004284 27 6 0 -3.705228 0.472063 -0.022479 28 1 0 -1.952674 -0.404451 0.858654 29 1 0 -1.622110 3.249074 0.403205 30 1 0 -3.973092 2.530331 0.663843 31 1 0 -4.240312 0.210859 0.883670 32 1 0 -0.615301 2.010301 -1.347036 33 8 0 -1.546535 0.264478 -1.065267 34 8 0 0.220901 1.047401 0.255659 35 8 0 -1.780857 1.709133 1.800007 36 1 0 -0.843186 1.510388 1.961930 37 8 0 -3.479044 2.604118 -1.289787 38 1 0 -3.278777 1.928156 -1.959887 39 6 0 -2.753612 -1.809746 -0.465102 40 8 0 -2.028730 -2.307891 -1.470050 41 8 0 -3.584914 -2.418363 0.170498 42 6 0 -2.328319 -3.674875 -1.816352 43 1 0 -3.362458 -3.761621 -2.148177 44 1 0 -1.645029 -3.928103 -2.621468 45 1 0 -2.174319 -4.329237 -0.959252 46 6 0 2.610524 0.937813 -0.139568 47 6 0 3.630185 -1.049095 0.659147 48 6 0 2.603928 -1.791200 -0.252256 49 6 0 1.219413 -1.171113 -0.018438 50 6 0 1.230127 0.319978 -0.450480 51 1 0 3.242347 0.771109 -1.014330 52 1 0 2.579677 -2.837987 0.065845 53 1 0 0.466283 -1.695675 -0.600295 54 1 0 1.052207 0.392685 -1.520997 55 1 0 3.738510 -1.552073 1.617364 56 8 0 3.188358 0.277101 0.996582 57 8 0 4.855576 -0.993073 -0.013538 58 8 0 2.922726 -1.679976 -1.621973 59 1 0 3.770184 -2.145122 -1.761745 60 8 0 0.850202 -1.335523 1.350541 61 1 0 1.347967 -0.676106 1.861785 62 6 0 2.519467 2.443545 0.047607 63 8 0 3.158856 2.886533 1.137047 64 8 0 1.980556 3.141934 -0.779302 65 6 0 3.098154 4.315518 1.338206 66 1 0 3.548638 4.839443 0.495895 67 1 0 2.062648 4.635655 1.442516 68 1 0 3.651206 4.503984 2.253102 69 6 0 7.050983 -1.912317 -0.323442 70 6 0 7.389153 0.400770 -0.938398 71 6 0 6.996545 0.961541 0.454481 72 6 0 6.643249 -0.163682 1.444559 73 6 0 6.035983 -1.366336 0.702412 74 1 0 7.654678 -2.675939 0.169950 75 1 0 6.129382 1.614566 0.335657 76 1 0 7.585909 -0.490520 1.886023 77 1 0 5.791638 -2.149964 1.421711 78 1 0 6.515195 0.301069 -1.585872 79 8 0 7.983494 -0.919277 -0.761523 80 8 0 8.306073 1.199881 -1.566783 81 1 0 8.865269 1.545565 -0.840870 82 8 0 8.106164 1.696815 0.990174 83 1 0 7.883899 2.639072 1.001593 84 8 0 5.840196 0.281481 2.517987 85 1 0 5.002297 0.636333 2.160122 86 6 0 6.369464 -2.600051 -1.534973 87 8 0 6.988957 -2.360155 -2.690541 88 8 0 5.380097 -3.288895 -1.445777 89 1 0 7.747531 -1.777639 -2.461426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1351383 0.0225494 0.0214130 Leave Link 202 at Sat Mar 29 10:34:56 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 7775.5663372160 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:34:56 2014, MaxMem= 1048576000 cpu: 0.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 691 692 698 715 723 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:34:58 2014, MaxMem= 1048576000 cpu: 21.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:34:59 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.042097 0.007265 -0.040491 Rot= 0.999966 -0.008176 -0.000949 0.000420 Ang= -0.94 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= -2856.85988714409 Leave Link 401 at Sat Mar 29 10:35:04 2014, MaxMem= 1048576000 cpu: 45.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.30541503446 DIIS: error= 8.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.30541503446 IErMin= 1 ErrMin= 8.28D-03 ErrMax= 8.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-01 BMatP= 3.54D-01 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.369 Goal= None Shift= 0.000 GapD= 1.369 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.19D-03 MaxDP=9.61D-02 OVMax= 1.12D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.19D-03 CP: 9.93D-01 E= -2856.94328139754 Delta-E= -0.637866363080 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94328139754 IErMin= 2 ErrMin= 2.40D-03 ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-02 BMatP= 3.54D-01 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: -0.620D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.606D-02 0.101D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.15D-04 MaxDP=3.47D-02 DE=-6.38D-01 OVMax= 2.88D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.11D-04 CP: 9.91D-01 1.04D+00 E= -2856.93131848486 Delta-E= 0.011962912682 Rises=F Damp=F DIIS: error= 4.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94328139754 IErMin= 2 ErrMin= 2.40D-03 ErrMax= 4.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-02 BMatP= 1.56D-02 IDIUse=3 WtCom= 1.36D-01 WtEn= 8.64D-01 Coeff-Com: -0.472D-01 0.647D+00 0.400D+00 Coeff-En: 0.000D+00 0.642D+00 0.358D+00 Coeff: -0.641D-02 0.642D+00 0.364D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=2.29D-02 DE= 1.20D-02 OVMax= 3.06D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.46D-05 CP: 9.92D-01 1.07D+00 4.50D-01 E= -2856.95848841661 Delta-E= -0.027169931755 Rises=F Damp=F DIIS: error= 7.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95848841661 IErMin= 4 ErrMin= 7.47D-04 ErrMax= 7.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-04 BMatP= 1.56D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.47D-03 Coeff-Com: -0.238D-01 0.262D+00 0.183D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.236D-01 0.260D+00 0.182D+00 0.582D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.07D-05 MaxDP=5.29D-03 DE=-2.72D-02 OVMax= 5.65D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.39D-05 CP: 9.92D-01 1.08D+00 4.71D-01 7.37D-01 E= -2856.95885534080 Delta-E= -0.000366924189 Rises=F Damp=F DIIS: error= 4.31D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95885534080 IErMin= 5 ErrMin= 4.31D-04 ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 6.89D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 Coeff-Com: -0.706D-02 0.604D-01 0.520D-01 0.389D+00 0.506D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.280D+00 0.720D+00 Coeff: -0.703D-02 0.602D-01 0.518D-01 0.388D+00 0.507D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.29D-03 DE=-3.67D-04 OVMax= 2.38D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.10D-05 CP: 9.92D-01 1.08D+00 4.68D-01 8.22D-01 6.26D-01 E= -2856.95904967209 Delta-E= -0.000194331291 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95904967209 IErMin= 6 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 2.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.293D-02 0.734D-02 0.131D+00 0.247D+00 0.612D+00 Coeff: -0.107D-02 0.293D-02 0.734D-02 0.131D+00 0.247D+00 0.612D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=5.25D-04 DE=-1.94D-04 OVMax= 1.12D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95880897643 Delta-E= 0.000240695657 Rises=F Damp=F DIIS: error= 8.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95880897643 IErMin= 1 ErrMin= 8.33D-05 ErrMax= 8.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 9.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=5.25D-04 DE= 2.41D-04 OVMax= 1.86D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 E= -2856.95880815916 Delta-E= 0.000000817276 Rises=F Damp=F DIIS: error= 9.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.95880897643 IErMin= 1 ErrMin= 8.33D-05 ErrMax= 9.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 9.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D+00 0.480D+00 Coeff: 0.520D+00 0.480D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=8.51D-04 DE= 8.17D-07 OVMax= 1.93D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 5.47D-06 CP: 1.00D+00 9.54D-01 E= -2856.95881512604 Delta-E= -0.000006966886 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95881512604 IErMin= 3 ErrMin= 5.16D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 9.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-01 0.345D+00 0.625D+00 Coeff: 0.292D-01 0.345D+00 0.625D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=2.99D-04 DE=-6.97D-06 OVMax= 6.73D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 9.43D-07 CP: 1.00D+00 9.77D-01 6.62D-01 E= -2856.95881774341 Delta-E= -0.000002617362 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95881774341 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 3.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.195D+00 0.389D+00 0.420D+00 Coeff: -0.381D-02 0.195D+00 0.389D+00 0.420D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=6.92D-05 DE=-2.62D-06 OVMax= 6.93D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 9.78D-01 6.68D-01 4.72D-01 E= -2856.95881791935 Delta-E= -0.000000175944 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95881791935 IErMin= 5 ErrMin= 3.45D-06 ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-09 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-02 0.110D+00 0.222D+00 0.262D+00 0.409D+00 Coeff: -0.342D-02 0.110D+00 0.222D+00 0.262D+00 0.409D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.64D-05 DE=-1.76D-07 OVMax= 2.49D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.93D-08 CP: 1.00D+00 9.78D-01 6.70D-01 4.77D-01 5.82D-01 E= -2856.95881792611 Delta-E= -0.000000006756 Rises=F Damp=F DIIS: error= 6.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95881792611 IErMin= 6 ErrMin= 6.95D-07 ErrMax= 6.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-10 BMatP= 9.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.293D-01 0.600D-01 0.753D-01 0.207D+00 0.630D+00 Coeff: -0.121D-02 0.293D-01 0.600D-01 0.753D-01 0.207D+00 0.630D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=3.31D-06 DE=-6.76D-09 OVMax= 5.34D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 9.78D-01 6.70D-01 4.76D-01 6.43D-01 CP: 8.55D-01 E= -2856.95881792683 Delta-E= -0.000000000722 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95881792683 IErMin= 7 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 4.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03 0.316D-02 0.686D-02 0.103D-01 0.665D-01 0.358D+00 Coeff-Com: 0.555D+00 Coeff: -0.273D-03 0.316D-02 0.686D-02 0.103D-01 0.665D-01 0.358D+00 Coeff: 0.555D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.63D-06 DE=-7.22D-10 OVMax= 1.61D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.46D-09 CP: 1.00D+00 9.78D-01 6.70D-01 4.79D-01 6.53D-01 CP: 9.02D-01 7.47D-01 E= -2856.95881792680 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.95881792683 IErMin= 8 ErrMin= 5.74D-08 ErrMax= 5.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-12 BMatP= 8.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-04-0.335D-02-0.666D-02-0.756D-02-0.333D-02 0.644D-01 Coeff-Com: 0.269D+00 0.688D+00 Coeff: 0.670D-04-0.335D-02-0.666D-02-0.756D-02-0.333D-02 0.644D-01 Coeff: 0.269D+00 0.688D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.05D-09 MaxDP=3.88D-07 DE= 3.09D-11 OVMax= 5.85D-07 SCF Done: E(RB3LYP) = -2856.95881793 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0085 KE= 2.832749891302D+03 PE=-2.224456886129D+04 EE= 8.779293814849D+03 Leave Link 502 at Sat Mar 29 10:38:48 2014, MaxMem= 1048576000 cpu: 1782.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:38:49 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:38:49 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:39:44 2014, MaxMem= 1048576000 cpu: 442.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.24792428D+00 1.29636961D-01-5.49137477D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003284595 0.000021572 -0.001417112 2 6 0.008003676 0.003292753 0.006518169 3 6 -0.003647720 -0.002622099 -0.003267714 4 6 -0.002459616 -0.003274779 0.002479724 5 6 0.004823692 -0.001262857 -0.001807666 6 1 -0.001157663 0.000608865 -0.002615907 7 1 -0.000504895 0.003353503 0.000245511 8 1 -0.003037486 -0.000926472 -0.000889237 9 1 -0.001742986 -0.002237160 -0.002516492 10 8 -0.005335430 -0.006884173 0.002077727 11 8 0.000282853 0.000380922 -0.002860014 12 8 0.005841268 0.005861058 -0.001577470 13 1 -0.003800293 -0.003938120 0.002140487 14 8 -0.002314469 0.001718452 0.000584538 15 1 0.000431005 0.000499449 -0.000109381 16 6 0.006576120 0.002139812 -0.000027305 17 8 -0.001288338 -0.001130556 0.000515691 18 8 -0.005632125 0.001785867 0.002360566 19 6 -0.000636054 0.002073461 -0.001251074 20 1 -0.000153738 -0.002488587 0.001787399 21 1 -0.001724091 -0.000254158 -0.001821601 22 1 0.002081878 0.002183967 -0.000384123 23 6 -0.001613515 -0.002708468 -0.002995608 24 6 -0.001514457 -0.004629923 0.001191607 25 6 -0.002050972 -0.003689190 -0.001462631 26 6 0.000392188 0.000829933 -0.003685781 27 6 0.006772996 0.001610001 0.001459452 28 1 0.002615342 0.000754210 0.003022896 29 1 0.002194641 0.002143792 0.000189355 30 1 -0.002053491 0.001085981 0.003461684 31 1 0.000670610 0.000630822 0.001515657 32 1 0.000338394 0.003227617 -0.003260505 33 8 0.000730198 -0.000394540 0.002509469 34 8 0.000478660 -0.000560675 0.003654650 35 8 0.000271571 0.003170143 -0.001294933 36 1 0.000345341 -0.001000514 -0.000105886 37 8 0.001489649 -0.000249516 0.000852970 38 1 -0.001138692 -0.001064254 0.000361048 39 6 0.001744550 0.010173672 -0.001040978 40 8 -0.000232636 -0.003142092 -0.001487069 41 8 -0.002084523 -0.006943419 0.000174793 42 6 0.000489251 0.001076860 0.000635765 43 1 -0.002137065 0.000225346 -0.000728727 44 1 0.001752201 -0.000218115 -0.001950353 45 1 0.000556303 -0.001136083 0.001962115 46 6 -0.003130804 -0.001954404 0.002222176 47 6 -0.003758200 0.002201877 -0.003268438 48 6 0.000609116 0.002962774 0.000544892 49 6 0.001076639 0.001212954 0.003241944 50 6 -0.001056269 0.003114695 0.001626299 51 1 0.003044059 -0.000322564 -0.001420999 52 1 -0.000089729 -0.002435025 0.000615232 53 1 -0.001554984 -0.002207590 -0.001541389 54 1 -0.000733243 -0.000520654 -0.003018373 55 1 0.000116565 -0.001133810 0.003182311 56 8 0.004015833 -0.001992370 0.001187162 57 8 0.003052277 0.003031239 0.001244976 58 8 -0.001354064 0.001467156 -0.000641295 59 1 -0.002053177 -0.000832020 0.000981411 60 8 -0.000527177 -0.000123256 -0.002111820 61 1 -0.000301605 0.000230112 -0.000410131 62 6 0.005112499 -0.006142205 -0.003304805 63 8 -0.000428740 0.002798024 0.002705542 64 8 -0.002608462 0.004755642 -0.000299387 65 6 -0.000089194 -0.002194783 -0.000799303 66 1 0.000994807 0.000751558 -0.001833346 67 1 -0.002302721 0.000695407 0.000244888 68 1 0.001516931 0.000183747 0.002454286 69 6 -0.001011812 0.001228564 0.001378012 70 6 0.000635924 -0.001084205 0.002176184 71 6 0.000483259 -0.000685348 0.002615356 72 6 -0.002093925 0.000065515 -0.002388441 73 6 -0.000744465 0.001819716 -0.002645927 74 1 0.002576619 -0.001951880 0.001374500 75 1 -0.001910525 0.001677796 -0.000932509 76 1 0.002101580 -0.000791911 0.002352362 77 1 -0.000942527 -0.001824826 0.001725480 78 1 -0.002076744 -0.000349133 -0.000779394 79 8 -0.001124246 -0.002776940 -0.003112390 80 8 0.001423839 0.001279446 0.000229023 81 1 0.001189276 0.000214383 -0.000702482 82 8 0.000449755 -0.000087076 -0.002696046 83 1 -0.000727966 -0.000579931 0.000695036 84 8 -0.002208970 0.000528285 -0.000968723 85 1 0.001212395 -0.001054233 -0.001208614 86 6 0.002539216 0.005936864 0.002946910 87 8 0.001959296 0.000245841 0.000150917 88 8 -0.002450405 -0.005094421 -0.000116623 89 1 0.001832532 0.001644683 -0.002838172 ------------------------------------------------------------------- Cartesian Forces: Max 0.010173672 RMS 0.002425474 Leave Link 716 at Sat Mar 29 10:39:44 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 0.016657681 RMS 0.002239670 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 = .22397D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.13D-04 DEPred=-5.01D-03 R= 4.26D-02 Trust test= 4.26D-02 RLast= 2.13D+00 DXMaxT set to 1.02D+00 ITU= -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00328 0.00340 0.00399 0.00494 Eigenvalues --- 0.00505 0.00513 0.00539 0.00617 0.00672 Eigenvalues --- 0.00705 0.00965 0.01052 0.01064 0.01164 Eigenvalues --- 0.01170 0.01276 0.01293 0.01326 0.01356 Eigenvalues --- 0.01370 0.01386 0.01439 0.01446 0.01481 Eigenvalues --- 0.01485 0.01497 0.01501 0.01519 0.01527 Eigenvalues --- 0.01556 0.01616 0.01682 0.01712 0.01876 Eigenvalues --- 0.02084 0.02168 0.02205 0.02259 0.02267 Eigenvalues --- 0.02322 0.02405 0.03022 0.03054 0.03132 Eigenvalues --- 0.03649 0.03673 0.03735 0.04081 0.04281 Eigenvalues --- 0.04431 0.04478 0.04509 0.04634 0.04694 Eigenvalues --- 0.04782 0.04808 0.04844 0.04890 0.04894 Eigenvalues --- 0.04927 0.04990 0.05092 0.05126 0.05201 Eigenvalues --- 0.05219 0.05265 0.05499 0.05697 0.05746 Eigenvalues --- 0.05774 0.05888 0.05942 0.06043 0.06088 Eigenvalues --- 0.06345 0.06507 0.06549 0.06619 0.06776 Eigenvalues --- 0.06823 0.06839 0.06888 0.06948 0.07069 Eigenvalues --- 0.07123 0.07351 0.07495 0.07536 0.07690 Eigenvalues --- 0.07769 0.08154 0.08268 0.08509 0.09278 Eigenvalues --- 0.09375 0.09643 0.09883 0.09996 0.10233 Eigenvalues --- 0.10241 0.10585 0.10669 0.10670 0.10697 Eigenvalues --- 0.11138 0.11450 0.11698 0.12071 0.12284 Eigenvalues --- 0.13251 0.14821 0.15155 0.15549 0.15671 Eigenvalues --- 0.15862 0.15952 0.15973 0.15989 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16022 0.16125 0.16146 0.16317 0.16520 Eigenvalues --- 0.16761 0.17070 0.17241 0.17527 0.18243 Eigenvalues --- 0.18490 0.19137 0.19458 0.19572 0.19866 Eigenvalues --- 0.20099 0.20352 0.20615 0.21145 0.21313 Eigenvalues --- 0.21488 0.22269 0.22724 0.23857 0.24740 Eigenvalues --- 0.24923 0.24972 0.24976 0.24991 0.24997 Eigenvalues --- 0.25000 0.25048 0.25108 0.25291 0.25690 Eigenvalues --- 0.26064 0.26110 0.26183 0.26447 0.26812 Eigenvalues --- 0.26860 0.26980 0.27400 0.27600 0.27737 Eigenvalues --- 0.27797 0.27901 0.28324 0.28360 0.29626 Eigenvalues --- 0.30110 0.30312 0.30437 0.30502 0.30507 Eigenvalues --- 0.30582 0.30634 0.30693 0.30751 0.30792 Eigenvalues --- 0.30830 0.30889 0.30937 0.31023 0.31094 Eigenvalues --- 0.31109 0.31133 0.31209 0.31358 0.31535 Eigenvalues --- 0.31590 0.31695 0.31777 0.31836 0.31930 Eigenvalues --- 0.31939 0.31941 0.31947 0.31968 0.32493 Eigenvalues --- 0.33270 0.33564 0.34304 0.37035 0.38208 Eigenvalues --- 0.38467 0.38857 0.39669 0.40693 0.40751 Eigenvalues --- 0.40945 0.41098 0.41275 0.41409 0.41567 Eigenvalues --- 0.41704 0.41947 0.42528 0.42759 0.42802 Eigenvalues --- 0.43101 0.43432 0.43572 0.43590 0.44163 Eigenvalues --- 0.44658 0.44890 0.46118 0.46760 0.48293 Eigenvalues --- 0.50500 0.51953 0.52512 0.52813 0.53148 Eigenvalues --- 0.53231 0.53267 0.53380 0.53689 0.53756 Eigenvalues --- 0.53848 0.53926 0.54138 0.54432 0.54622 Eigenvalues --- 0.56433 0.72273 0.87394 0.89935 0.90089 Eigenvalues --- 0.90398 RFO step: Lambda=-4.51947323D-03 EMin= 2.34974682D-03 Quartic linear search produced a step of -0.45244. Iteration 1 RMS(Cart)= 0.18385479 RMS(Int)= 0.00445189 Iteration 2 RMS(Cart)= 0.01088506 RMS(Int)= 0.00045064 Iteration 3 RMS(Cart)= 0.00003277 RMS(Int)= 0.00045037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045037 ITry= 1 IFail=0 DXMaxC= 9.13D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54077 -0.00101 -0.00343 0.00014 -0.00397 2.53680 R2 2.57043 0.00469 0.00436 0.00307 0.00759 2.57802 R3 2.84218 0.00023 0.00000 0.00123 0.00123 2.84342 R4 2.88519 0.00567 0.01013 0.00740 0.01825 2.90344 R5 2.05814 0.00362 0.00468 0.00540 0.01008 2.06822 R6 2.68577 0.00534 0.00274 0.00484 0.00844 2.69421 R7 2.66565 0.00902 0.00433 0.00869 0.01303 2.67868 R8 2.89370 0.00265 -0.00044 0.00603 0.00540 2.89911 R9 2.07133 0.00221 0.00387 0.00281 0.00668 2.07802 R10 2.65209 0.00231 0.00171 0.00214 0.00385 2.65595 R11 2.85735 -0.00361 -0.00632 -0.00360 -0.01083 2.84652 R12 2.06480 0.00296 0.00424 0.00416 0.00840 2.07320 R13 2.72749 -0.00159 -0.00344 -0.00064 -0.00408 2.72342 R14 2.04238 0.00220 0.00198 0.00306 0.00504 2.04742 R15 2.69204 0.00646 0.00297 0.00678 0.00975 2.70179 R16 1.86153 -0.00526 -0.00303 -0.00348 -0.00651 1.85502 R17 1.83441 -0.00061 -0.00042 -0.00060 -0.00103 1.83338 R18 2.55275 -0.00178 -0.00029 0.00067 0.00038 2.55313 R19 2.28077 0.00609 0.00353 0.00299 0.00652 2.28729 R20 2.72432 -0.00064 0.00003 -0.00113 -0.00110 2.72323 R21 2.05558 0.00303 0.00303 0.00454 0.00757 2.06316 R22 2.06163 0.00246 0.00178 0.00373 0.00552 2.06715 R23 2.05420 0.00240 0.00294 0.00314 0.00607 2.06028 R24 2.89720 0.00359 0.00996 0.00256 0.01275 2.90996 R25 2.05760 0.00383 0.00533 0.00537 0.01071 2.06831 R26 2.71024 -0.00031 -0.00093 0.00036 -0.00089 2.70935 R27 2.87457 0.00050 0.00008 0.00041 0.00049 2.87506 R28 2.93468 -0.00139 0.00221 -0.00694 -0.00474 2.92994 R29 2.05493 0.00445 0.00398 0.00635 0.01033 2.06526 R30 2.68482 -0.00011 0.00391 -0.00454 -0.00065 2.68417 R31 2.66384 0.00193 -0.00088 0.00379 0.00291 2.66675 R32 2.90482 -0.00040 0.00205 -0.00247 -0.00062 2.90420 R33 2.06852 0.00256 0.00113 0.00531 0.00643 2.07495 R34 2.68682 -0.00201 -0.00209 -0.00143 -0.00352 2.68330 R35 2.95748 0.00087 -0.00762 0.00620 -0.00114 2.95634 R36 2.05258 0.00392 0.00437 0.00559 0.00995 2.06253 R37 2.71352 -0.00169 -0.00330 -0.00138 -0.00468 2.70884 R38 2.04898 0.00078 0.00377 0.00128 0.00506 2.05404 R39 2.70324 0.00008 0.00064 -0.00112 -0.00048 2.70276 R40 1.83697 0.00052 -0.00169 0.00149 -0.00020 1.83678 R41 1.83806 0.00026 0.00035 -0.00036 -0.00002 1.83804 R42 2.52370 0.00260 0.00087 0.00374 0.00461 2.52831 R43 2.28763 0.00501 0.00215 0.00265 0.00479 2.29243 R44 2.72430 -0.00007 -0.00139 -0.00007 -0.00146 2.72284 R45 2.05891 0.00223 0.00256 0.00325 0.00581 2.06472 R46 2.05209 0.00260 0.00293 0.00390 0.00683 2.05892 R47 2.05844 0.00231 0.00262 0.00337 0.00599 2.06443 R48 2.91770 0.00275 -0.00164 0.00508 0.00344 2.92114 R49 2.06335 0.00295 0.00421 0.00445 0.00866 2.07201 R50 2.71310 -0.00035 -0.00018 -0.00013 -0.00028 2.71282 R51 2.87248 0.00060 -0.00006 0.00042 0.00036 2.87284 R52 2.94857 0.00175 -0.00161 0.00095 -0.00069 2.94787 R53 2.05529 0.00334 0.00395 0.00468 0.00863 2.06392 R54 2.71744 -0.00366 -0.00470 -0.00185 -0.00659 2.71086 R55 2.64374 0.00442 0.00321 0.00502 0.00823 2.65198 R56 2.90063 0.00023 0.00037 0.00242 0.00282 2.90345 R57 2.06797 0.00251 0.00292 0.00372 0.00664 2.07461 R58 2.66587 -0.00105 0.00142 -0.00105 0.00037 2.66624 R59 2.93372 0.00074 0.00488 -0.00161 0.00328 2.93700 R60 2.05357 0.00297 0.00459 0.00405 0.00864 2.06221 R61 2.69738 -0.00222 -0.00202 -0.00250 -0.00452 2.69286 R62 2.05533 0.00306 0.00314 0.00477 0.00791 2.06324 R63 2.70255 -0.00002 -0.00028 0.00334 0.00306 2.70562 R64 1.84583 -0.00153 -0.00108 -0.00140 -0.00248 1.84335 R65 1.83602 -0.00021 -0.00029 -0.00014 -0.00043 1.83560 R66 2.52965 0.00284 0.00219 0.00323 0.00542 2.53507 R67 2.28489 0.00411 0.00217 0.00222 0.00439 2.28928 R68 2.72943 -0.00055 -0.00060 -0.00113 -0.00173 2.72769 R69 2.05878 0.00219 0.00255 0.00321 0.00576 2.06453 R70 2.05767 0.00242 0.00247 0.00358 0.00606 2.06372 R71 2.05139 0.00287 0.00307 0.00421 0.00729 2.05868 R72 2.91575 0.00287 0.00037 0.00261 0.00295 2.91870 R73 2.06232 0.00341 0.00386 0.00494 0.00880 2.07112 R74 2.70410 -0.00183 -0.00072 -0.00247 -0.00320 2.70090 R75 2.93075 -0.00303 -0.00351 -0.00481 -0.00832 2.92244 R76 2.93286 -0.00017 -0.00079 -0.00043 -0.00122 2.93165 R77 2.06401 0.00216 0.00268 0.00362 0.00631 2.07032 R78 2.75605 0.00017 -0.00488 0.00006 -0.00480 2.75125 R79 2.58705 0.00284 0.00611 0.00147 0.00758 2.59463 R80 2.90993 -0.00009 0.00123 0.00037 0.00159 2.91152 R81 2.06364 0.00262 0.00375 0.00317 0.00692 2.07056 R82 2.71151 -0.00130 -0.00387 -0.00018 -0.00405 2.70746 R83 2.90670 -0.00225 -0.00044 0.00127 0.00084 2.90754 R84 2.06173 0.00301 0.00395 0.00438 0.00833 2.07006 R85 2.66934 -0.00125 -0.00218 -0.00047 -0.00265 2.66669 R86 2.06246 0.00266 0.00335 0.00377 0.00711 2.06957 R87 1.85072 0.00023 -0.00187 0.00067 -0.00119 1.84953 R88 1.82960 -0.00039 0.00075 -0.00098 -0.00022 1.82938 R89 1.84775 -0.00098 -0.00056 -0.00098 -0.00154 1.84621 R90 2.51884 0.00443 0.00325 0.00422 0.00747 2.52632 R91 2.28439 0.00490 0.00209 0.00268 0.00477 2.28916 R92 1.85853 0.00173 0.00008 0.00067 0.00075 1.85928 A1 2.16556 0.00157 0.00124 0.00257 0.00599 2.17155 A2 2.12809 -0.00200 -0.00340 -0.00538 -0.00984 2.11825 A3 1.98856 0.00039 0.00249 0.00267 0.00414 1.99270 A4 1.91736 -0.00021 -0.00335 -0.01199 -0.01580 1.90157 A5 1.93269 -0.00209 0.02551 -0.00444 0.02486 1.95754 A6 1.97735 -0.00540 -0.01416 0.00321 -0.01280 1.96455 A7 1.89975 -0.00198 -0.01134 -0.00630 -0.01852 1.88123 A8 1.85697 0.00060 -0.00474 -0.00382 -0.00796 1.84901 A9 1.87672 0.00937 0.00640 0.02358 0.02826 1.90499 A10 1.85227 0.00305 0.02218 0.01293 0.03723 1.88950 A11 1.86537 0.00095 -0.00427 0.00580 0.00043 1.86579 A12 1.97911 -0.00334 0.00054 -0.00969 -0.00938 1.96974 A13 1.91208 -0.00170 -0.01135 -0.00123 -0.01329 1.89880 A14 1.88802 0.00106 -0.00321 0.00131 -0.00247 1.88554 A15 1.96330 0.00012 -0.00327 -0.00783 -0.01065 1.95265 A16 1.90040 0.00025 0.00691 0.00543 0.01276 1.91316 A17 1.91122 -0.00010 -0.00938 -0.00176 -0.01131 1.89992 A18 1.84241 0.00087 0.00058 0.00631 0.00673 1.84914 A19 1.92850 0.00025 -0.00221 -0.00162 -0.00436 1.92414 A20 1.96201 -0.00083 -0.00129 -0.00152 -0.00255 1.95946 A21 1.91695 -0.00041 0.00523 -0.00640 -0.00108 1.91587 A22 2.09712 0.00187 -0.00107 0.00905 0.00908 2.10621 A23 2.05585 0.00024 0.00441 -0.00107 0.00288 2.05873 A24 2.12853 -0.00212 -0.00272 -0.00817 -0.01137 2.11716 A25 2.04382 -0.00095 0.02117 -0.00794 0.01859 2.06241 A26 2.08583 0.01666 0.01169 0.02417 0.03586 2.12169 A27 1.87291 -0.00267 0.00826 -0.01299 -0.00472 1.86819 A28 1.87759 -0.00037 0.00124 -0.00202 -0.00078 1.87681 A29 2.07956 -0.00483 0.00555 -0.00212 0.00338 2.08294 A30 2.10828 0.00243 -0.00285 0.00404 0.00114 2.10941 A31 2.09176 0.00266 -0.00270 -0.00042 -0.00317 2.08859 A32 2.15418 -0.00725 0.00824 -0.01242 -0.00418 2.15001 A33 1.82926 0.00135 -0.00191 0.00418 0.00227 1.83153 A34 1.94368 -0.00054 0.00020 -0.00179 -0.00160 1.94208 A35 1.96013 -0.00283 -0.00139 -0.00835 -0.00974 1.95038 A36 1.90400 0.00018 0.00177 0.00047 0.00224 1.90623 A37 1.91906 0.00096 0.00054 0.00282 0.00336 1.92242 A38 1.90598 0.00096 0.00080 0.00293 0.00371 1.90969 A39 1.90022 -0.00119 0.00533 -0.00259 0.00280 1.90302 A40 1.89072 0.00027 0.00947 0.00054 0.01115 1.90187 A41 1.93094 0.00369 -0.00274 0.01133 0.00779 1.93873 A42 1.92095 -0.00052 -0.00243 -0.00553 -0.00815 1.91280 A43 1.83630 0.00108 0.00115 0.00862 0.00985 1.84615 A44 1.98318 -0.00331 -0.01073 -0.01213 -0.02319 1.96000 A45 1.95137 -0.00059 -0.00135 -0.00465 -0.00622 1.94515 A46 1.96045 0.00029 -0.00368 0.00434 0.00172 1.96217 A47 1.86268 -0.00325 0.00410 -0.01079 -0.00698 1.85570 A48 1.83051 -0.00004 -0.00168 0.00257 0.00051 1.83102 A49 1.91186 0.00125 0.00418 0.00327 0.00759 1.91945 A50 1.94819 0.00253 -0.00162 0.00572 0.00381 1.95200 A51 1.89940 0.00117 0.00195 0.00567 0.00840 1.90780 A52 1.90061 -0.00072 -0.00176 -0.00456 -0.00686 1.89374 A53 1.96086 -0.00042 0.00870 -0.00580 0.00338 1.96424 A54 1.88892 0.00062 -0.00524 0.00888 0.00347 1.89239 A55 1.87056 -0.00010 0.01835 -0.00895 0.00929 1.87984 A56 1.94162 -0.00044 -0.02239 0.00543 -0.01703 1.92459 A57 1.94362 0.00111 0.00291 0.00145 0.00538 1.94901 A58 1.90209 -0.00063 -0.00451 -0.00109 -0.00573 1.89636 A59 1.90373 0.00015 0.00383 -0.00132 0.00194 1.90567 A60 1.91590 0.00052 -0.00121 0.00010 -0.00171 1.91419 A61 1.95668 -0.00203 -0.00378 -0.00256 -0.00630 1.95039 A62 1.83830 0.00087 0.00265 0.00351 0.00636 1.84466 A63 1.85253 0.00188 0.00630 -0.00302 0.00287 1.85540 A64 1.94793 -0.00299 -0.00324 -0.00420 -0.00799 1.93994 A65 1.92812 0.00080 -0.00058 0.00369 0.00342 1.93154 A66 1.89529 -0.00030 0.00256 0.00350 0.00781 1.90310 A67 1.91230 -0.00012 -0.00239 0.00319 0.00015 1.91245 A68 1.92580 0.00077 -0.00233 -0.00297 -0.00572 1.92008 A69 1.93880 0.00181 0.00629 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-0.01788 -2.60247 D141 -0.42711 0.00051 0.00190 -0.00871 -0.00684 -0.43395 D142 -2.47442 0.00006 0.00139 -0.00848 -0.00712 -2.48153 D143 1.66680 -0.00110 0.00140 -0.01134 -0.00995 1.65685 D144 -2.55080 0.00184 0.00227 -0.00924 -0.00696 -2.55776 D145 1.68508 0.00139 0.00176 -0.00901 -0.00724 1.67784 D146 -0.45689 0.00023 0.00178 -0.01187 -0.01007 -0.46696 D147 -0.73132 -0.00152 -0.00005 0.00787 0.00782 -0.72351 D148 -2.83177 -0.00060 0.00134 0.01036 0.01168 -2.82008 D149 1.37355 0.00491 0.00324 0.01740 0.02062 1.39417 D150 -2.30834 -0.00435 -0.04294 -0.03026 -0.07321 -2.38156 D151 -0.17718 -0.00105 -0.04067 -0.02251 -0.06321 -0.24038 D152 1.83243 -0.00595 -0.04435 -0.02993 -0.07425 1.75818 D153 1.10078 0.00003 -0.01419 0.00179 -0.01243 1.08834 D154 -3.09211 0.00047 -0.01231 0.00273 -0.00960 -3.10171 D155 -1.05840 0.00027 -0.01476 -0.00108 -0.01588 -1.07428 D156 3.13284 0.00008 -0.01167 0.00306 -0.00862 3.12421 D157 -1.06005 0.00053 -0.00979 0.00400 -0.00580 -1.06584 D158 0.97366 0.00032 -0.01223 0.00019 -0.01208 0.96159 D159 -1.03360 -0.00116 -0.01651 0.00017 -0.01634 -1.04994 D160 1.05670 -0.00071 -0.01463 0.00110 -0.01351 1.04319 D161 3.09041 -0.00092 -0.01707 -0.00271 -0.01979 3.07062 D162 1.13340 0.00120 0.01168 0.00715 0.01882 1.15222 D163 -3.06061 0.00136 0.01500 0.01027 0.02529 -3.03532 D164 -0.97053 0.00016 0.00994 0.00495 0.01487 -0.95566 D165 -2.70445 0.00012 0.03022 0.01226 0.04244 -2.66200 D166 -0.60798 0.00002 0.02498 0.01095 0.03589 -0.57210 D167 1.46928 0.00007 0.03058 0.01059 0.04113 1.51041 D168 1.46968 0.00045 0.03301 0.01403 0.04703 1.51671 D169 -2.71704 0.00035 0.02777 0.01273 0.04047 -2.67657 D170 -0.63977 0.00040 0.03337 0.01236 0.04571 -0.59406 D171 -0.57460 0.00077 0.03069 0.01967 0.05035 -0.52425 D172 1.52186 0.00067 0.02545 0.01837 0.04379 1.56565 D173 -2.68406 0.00072 0.03104 0.01800 0.04904 -2.63502 D174 1.34062 0.00017 0.04548 -0.02306 0.02244 1.36306 D175 -0.79316 0.00057 0.04087 -0.02685 0.01401 -0.77915 D176 -2.86277 0.00001 0.03849 -0.02548 0.01300 -2.84977 D177 2.64527 0.00355 0.00706 0.00397 0.01105 2.65632 D178 -1.53878 0.00239 0.01126 0.00080 0.01207 -1.52671 D179 0.57318 -0.00064 0.00559 -0.00235 0.00322 0.57640 D180 3.13486 0.00068 0.01076 0.02215 0.03261 -3.11571 D181 0.07105 -0.00125 -0.01477 -0.02549 -0.03996 0.03109 D182 -1.05353 -0.00010 -0.01116 0.00435 -0.00681 -1.06034 D183 1.05007 0.00000 -0.01011 0.00446 -0.00565 1.04442 D184 3.13499 0.00007 -0.01014 0.00448 -0.00566 3.12933 D185 -2.58986 -0.00382 -0.00316 -0.01390 -0.01709 -2.60695 D186 1.57701 0.00100 -0.00238 -0.01234 -0.01473 1.56228 D187 -0.51698 0.00024 -0.00329 -0.00723 -0.01053 -0.52751 D188 1.66940 -0.00472 -0.00453 -0.01299 -0.01756 1.65184 D189 -0.44692 0.00010 -0.00376 -0.01143 -0.01519 -0.46212 D190 -2.54091 -0.00065 -0.00466 -0.00632 -0.01099 -2.55190 D191 -0.53686 -0.00231 0.00129 -0.01078 -0.00952 -0.54638 D192 -2.65318 0.00251 0.00207 -0.00922 -0.00716 -2.66033 D193 1.53601 0.00175 0.00116 -0.00411 -0.00295 1.53306 D194 -0.67065 -0.00049 0.01223 0.00932 0.02155 -0.64910 D195 -2.72396 -0.00058 0.00936 0.00753 0.01690 -2.70706 D196 1.55409 0.00274 0.01082 0.01413 0.02492 1.57900 D197 2.47490 -0.00039 -0.01381 -0.00562 -0.01944 2.45546 D198 -0.67145 -0.00195 -0.02202 -0.03417 -0.05624 -0.72769 D199 -1.73997 0.00124 -0.00996 -0.00075 -0.01071 -1.75068 D200 1.39687 -0.00031 -0.01818 -0.02930 -0.04751 1.34936 D201 0.25049 -0.00113 -0.01396 -0.00844 -0.02234 0.22814 D202 -2.89586 -0.00268 -0.02217 -0.03699 -0.05914 -2.95500 D203 1.56655 0.00000 0.00504 -0.00585 -0.00080 1.56575 D204 -0.53206 -0.00025 0.00695 -0.00713 -0.00018 -0.53224 D205 -2.63128 0.00033 0.00509 -0.00307 0.00200 -2.62928 D206 -0.51556 0.00014 -0.00228 -0.00292 -0.00519 -0.52075 D207 -2.61417 -0.00011 -0.00036 -0.00420 -0.00457 -2.61874 D208 1.56979 0.00046 -0.00223 -0.00015 -0.00239 1.56740 D209 -2.59723 0.00035 -0.00112 -0.00216 -0.00327 -2.60050 D210 1.58734 0.00010 0.00080 -0.00345 -0.00265 1.58469 D211 -0.51188 0.00067 -0.00107 0.00061 -0.00047 -0.51235 D212 1.19663 0.00039 -0.01071 -0.00167 -0.01238 1.18424 D213 -0.91660 0.00080 -0.01498 0.00178 -0.01317 -0.92977 D214 -2.96579 0.00051 -0.00865 -0.00114 -0.00979 -2.97558 D215 0.60459 0.00040 0.07024 -0.01696 0.05329 0.65788 D216 2.75173 0.00031 0.06671 -0.01648 0.05023 2.80197 D217 -1.48345 0.00042 0.06629 -0.01646 0.04982 -1.43363 D218 -0.53874 -0.00190 0.00941 -0.00162 0.00776 -0.53099 D219 1.49457 -0.00049 0.01494 0.00345 0.01837 1.51294 D220 -2.76446 0.00042 0.01799 0.00159 0.01956 -2.74490 D221 1.55650 -0.00152 0.00750 -0.00205 0.00545 1.56195 D222 -2.69337 -0.00011 0.01303 0.00302 0.01606 -2.67731 D223 -0.66921 0.00080 0.01608 0.00117 0.01725 -0.65196 D224 -2.63201 -0.00075 0.00410 0.00290 0.00697 -2.62504 D225 -0.59869 0.00066 0.00963 0.00797 0.01758 -0.58111 D226 1.42546 0.00157 0.01268 0.00611 0.01877 1.44424 D227 1.93029 0.00071 -0.12714 0.06583 -0.06132 1.86897 D228 -2.22879 -0.00001 -0.12336 0.06499 -0.05836 -2.28714 D229 -0.14986 0.00098 -0.12802 0.07098 -0.05703 -0.20689 D230 -1.02730 -0.00354 -0.01625 0.00120 -0.01507 -1.04237 D231 1.04972 0.00109 -0.00912 0.00737 -0.00177 1.04795 D232 -3.13973 0.00070 -0.00864 0.00315 -0.00551 3.13795 D233 -3.04678 -0.00399 -0.02379 -0.00323 -0.02704 -3.07382 D234 -0.96976 0.00064 -0.01666 0.00294 -0.01374 -0.98350 D235 1.12398 0.00024 -0.01619 -0.00128 -0.01748 1.10650 D236 1.19850 -0.00432 -0.02355 -0.00212 -0.02568 1.17282 D237 -3.00767 0.00031 -0.01642 0.00405 -0.01238 -3.02005 D238 -0.91393 -0.00008 -0.01595 -0.00016 -0.01612 -0.93005 D239 1.05549 -0.00015 -0.00901 -0.00544 -0.01443 1.04106 D240 -1.14914 0.00071 -0.00380 -0.00199 -0.00579 -1.15493 D241 3.08134 0.00010 -0.00386 -0.00438 -0.00825 3.07309 D242 -0.00691 -0.00137 -0.00549 -0.01753 -0.02297 -0.02988 D243 3.13940 0.00017 0.00262 0.01083 0.01339 -3.13039 Item Value Threshold Converged? Maximum Force 0.016658 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.913210 0.001800 NO RMS Displacement 0.186055 0.001200 NO Predicted change in Energy=-5.888923D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:39:45 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 -7.506970 0.244594 0.857047 2 6 0 -5.959065 0.088642 -0.962213 3 6 0 -6.626387 1.348679 -1.534591 4 6 0 -8.141436 1.227126 -1.326178 5 6 0 -8.427618 0.874159 0.109962 6 1 0 -6.416997 1.359055 -2.614060 7 1 0 -8.612608 2.184001 -1.583073 8 1 0 -9.358512 1.159720 0.585092 9 1 0 -6.324988 -0.786538 -1.508097 10 8 0 -6.262371 -0.100761 0.417929 11 8 0 -4.551858 0.093381 -1.132606 12 8 0 -6.194015 2.528970 -0.905859 13 1 0 -5.293177 2.722004 -1.244732 14 8 0 -8.585910 0.204272 -2.238967 15 1 0 -9.453174 -0.104207 -1.932451 16 6 0 -7.767105 -0.093579 2.299963 17 8 0 -7.052935 -1.077973 2.888423 18 8 0 -8.551943 0.552191 2.957254 19 6 0 -6.545413 -2.220668 2.171939 20 1 0 -6.555908 -3.035699 2.898291 21 1 0 -7.193068 -2.480662 1.329599 22 1 0 -5.530593 -2.052803 1.810539 23 6 0 -2.397261 -0.413381 -0.265079 24 6 0 -0.900333 1.375100 -0.659288 25 6 0 -1.820318 2.172597 0.300686 26 6 0 -3.287529 1.946617 -0.096922 27 6 0 -3.669181 0.429921 -0.059413 28 1 0 -1.871251 -0.504857 0.690370 29 1 0 -1.592475 3.241397 0.193945 30 1 0 -3.925558 2.503238 0.591807 31 1 0 -4.118791 0.183072 0.898906 32 1 0 -0.599507 1.979603 -1.518640 33 8 0 -1.551680 0.243495 -1.218536 34 8 0 0.235579 1.008276 0.093432 35 8 0 -1.673019 1.771017 1.654671 36 1 0 -0.762187 1.444941 1.748503 37 8 0 -3.519055 2.520775 -1.389800 38 1 0 -3.332321 1.827435 -2.045894 39 6 0 -2.744486 -1.834231 -0.683807 40 8 0 -2.117374 -2.238937 -1.794207 41 8 0 -3.495811 -2.523707 -0.026734 42 6 0 -2.418970 -3.584247 -2.212865 43 1 0 -3.483121 -3.678088 -2.442128 44 1 0 -1.815928 -3.751654 -3.104718 45 1 0 -2.157234 -4.297112 -1.427524 46 6 0 2.637380 0.900307 -0.255154 47 6 0 3.608980 -1.084930 0.595548 48 6 0 2.627144 -1.815321 -0.371903 49 6 0 1.229491 -1.197527 -0.212066 50 6 0 1.257977 0.303052 -0.615757 51 1 0 3.311839 0.716766 -1.099930 52 1 0 2.581387 -2.867977 -0.063582 53 1 0 0.516340 -1.720927 -0.851090 54 1 0 1.101072 0.394204 -1.692394 55 1 0 3.656175 -1.588233 1.563698 56 8 0 3.157293 0.240114 0.908753 57 8 0 4.881073 -1.027163 0.005736 58 8 0 3.009293 -1.694872 -1.724728 59 1 0 3.851077 -2.176912 -1.827455 60 8 0 0.770973 -1.385679 1.123969 61 1 0 1.219094 -0.723521 1.675571 62 6 0 2.580758 2.408258 -0.070744 63 8 0 3.182061 2.830138 1.051786 64 8 0 2.042777 3.132816 -0.878930 65 6 0 3.121430 4.253886 1.281488 66 1 0 3.612936 4.792353 0.467829 67 1 0 2.081463 4.580171 1.349578 68 1 0 3.638987 4.416015 2.226292 69 6 0 7.141258 -1.882723 -0.060449 70 6 0 7.448703 0.401039 -0.786119 71 6 0 6.917563 1.023194 0.532036 72 6 0 6.507615 -0.055747 1.552636 73 6 0 6.012467 -1.321868 0.832178 74 1 0 7.735385 -2.584230 0.536285 75 1 0 6.043542 1.640604 0.296592 76 1 0 7.411093 -0.319135 2.113272 77 1 0 5.730666 -2.074778 1.575893 78 1 0 6.634810 0.237355 -1.501000 79 8 0 8.068169 -0.882340 -0.488045 80 8 0 8.395539 1.196570 -1.382621 81 1 0 8.915667 1.567551 -0.641168 82 8 0 7.952160 1.824088 1.115883 83 1 0 7.722845 2.757520 1.000693 84 8 0 5.581515 0.421075 2.504652 85 1 0 4.782269 0.725617 2.032496 86 6 0 6.616530 -2.673069 -1.281776 87 8 0 7.322532 -2.456967 -2.396261 88 8 0 5.687086 -3.448475 -1.233876 89 1 0 8.017156 -1.799549 -2.165314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342536 0.0223392 0.0212210 Leave Link 202 at Sat Mar 29 10:39:45 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7754.1050822507 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:39:45 2014, MaxMem= 1048576000 cpu: 0.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 733 737 743 747 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:39:48 2014, MaxMem= 1048576000 cpu: 21.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:39:48 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.018999 -0.006565 0.018885 Rot= 0.999994 0.003440 0.000210 -0.000318 Ang= 0.40 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= -2856.86255886089 Leave Link 401 at Sat Mar 29 10:39:54 2014, MaxMem= 1048576000 cpu: 45.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.83899685367 DIIS: error= 3.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.83899685367 IErMin= 1 ErrMin= 3.43D-03 ErrMax= 3.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-02 BMatP= 6.78D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.341 Goal= None Shift= 0.000 GapD= 1.341 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.16D-04 MaxDP=3.25D-02 OVMax= 3.53D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.15D-04 CP: 9.98D-01 E= -2856.96135121288 Delta-E= -0.122354359213 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96135121288 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-03 BMatP= 6.78D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.281D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.277D-01 0.103D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=1.56D-02 DE=-1.22D-01 OVMax= 1.96D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.30D-04 CP: 9.98D-01 1.05D+00 E= -2856.95930047259 Delta-E= 0.002050740290 Rises=F Damp=F DIIS: error= 2.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96135121288 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 2.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-03 BMatP= 2.33D-03 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.489D-01 0.668D+00 0.381D+00 Coeff-En: 0.000D+00 0.654D+00 0.346D+00 Coeff: -0.756D-02 0.656D+00 0.351D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.12D-05 MaxDP=1.11D-02 DE= 2.05D-03 OVMax= 1.25D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.07D-05 CP: 9.98D-01 1.07D+00 4.31D-01 E= -2856.96378707036 Delta-E= -0.004486597765 Rises=F Damp=F DIIS: error= 5.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96378707036 IErMin= 4 ErrMin= 5.43D-04 ErrMax= 5.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 2.33D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.43D-03 Coeff-Com: -0.217D-01 0.241D+00 0.174D+00 0.607D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.216D-01 0.240D+00 0.173D+00 0.609D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.89D-03 DE=-4.49D-03 OVMax= 2.39D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.36D-05 CP: 9.98D-01 1.08D+00 4.54D-01 7.36D-01 E= -2856.96385360519 Delta-E= -0.000066534831 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96385360519 IErMin= 5 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-05 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.620D-02 0.526D-01 0.526D-01 0.393D+00 0.508D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.252D+00 0.748D+00 Coeff: -0.619D-02 0.524D-01 0.525D-01 0.393D+00 0.508D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=6.86D-04 DE=-6.65D-05 OVMax= 7.96D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96367430428 Delta-E= 0.000179300909 Rises=F Damp=F DIIS: error= 8.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96367430428 IErMin= 1 ErrMin= 8.68D-05 ErrMax= 8.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-06 BMatP= 7.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=6.86D-04 DE= 1.79D-04 OVMax= 4.58D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.96367951092 Delta-E= -0.000005206644 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96367951092 IErMin= 2 ErrMin= 6.07D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 7.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D+00 0.678D+00 Coeff: 0.322D+00 0.678D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=4.06D-04 DE=-5.21D-06 OVMax= 5.04D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.20D-06 CP: 1.00D+00 9.93D-01 E= -2856.96367949798 Delta-E= 0.000000012938 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96367951092 IErMin= 2 ErrMin= 6.07D-05 ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-01 0.499D+00 0.486D+00 Coeff: 0.145D-01 0.499D+00 0.486D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.30D-04 DE= 1.29D-08 OVMax= 3.25D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.96D-07 CP: 1.00D+00 1.01D+00 4.98D-01 E= -2856.96368162432 Delta-E= -0.000002126339 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96368162432 IErMin= 4 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-02 0.291D+00 0.310D+00 0.403D+00 Coeff: -0.366D-02 0.291D+00 0.310D+00 0.403D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=5.89D-05 DE=-2.13D-06 OVMax= 5.63D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.01D+00 5.19D-01 4.94D-01 E= -2856.96368173589 Delta-E= -0.000000111566 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96368173589 IErMin= 5 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.129D+00 0.140D+00 0.222D+00 0.512D+00 Coeff: -0.300D-02 0.129D+00 0.140D+00 0.222D+00 0.512D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.47D-08 MaxDP=9.63D-06 DE=-1.12D-07 OVMax= 8.71D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.32D-08 CP: 1.00D+00 1.01D+00 5.18D-01 4.96D-01 7.05D-01 E= -2856.96368173932 Delta-E= -0.000000003431 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96368173932 IErMin= 6 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 4.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-03 0.319D-01 0.351D-01 0.629D-01 0.216D+00 0.655D+00 Coeff: -0.974D-03 0.319D-01 0.351D-01 0.629D-01 0.216D+00 0.655D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=1.50D-06 DE=-3.43D-09 OVMax= 2.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 1.01D+00 5.17D-01 5.01D-01 7.40D-01 CP: 9.04D-01 E= -2856.96368173955 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96368173955 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-04-0.253D-02-0.254D-02-0.418D-03 0.334D-01 0.346D+00 Coeff-Com: 0.626D+00 Coeff: -0.649D-04-0.253D-02-0.254D-02-0.418D-03 0.334D-01 0.346D+00 Coeff: 0.626D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=8.51D-07 DE=-2.31D-10 OVMax= 1.31D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.33D-09 CP: 1.00D+00 1.01D+00 5.18D-01 5.04D-01 7.54D-01 CP: 9.65D-01 7.60D-01 E= -2856.96368173972 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 7.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96368173972 IErMin= 8 ErrMin= 7.73D-08 ErrMax= 7.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-12 BMatP= 4.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-04-0.570D-02-0.612D-02-0.845D-02-0.717D-02 0.133D+00 Coeff-Com: 0.391D+00 0.503D+00 Coeff: 0.833D-04-0.570D-02-0.612D-02-0.845D-02-0.717D-02 0.133D+00 Coeff: 0.391D+00 0.503D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=5.30D-07 DE=-1.73D-10 OVMax= 7.04D-07 SCF Done: E(RB3LYP) = -2856.96368174 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0087 KE= 2.832462283899D+03 PE=-2.220083580007D+04 EE= 8.757304752184D+03 Leave Link 502 at Sat Mar 29 10:43:26 2014, MaxMem= 1048576000 cpu: 1689.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:43:26 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:43:26 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:44:22 2014, MaxMem= 1048576000 cpu: 439.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.95515451D+00 1.70613356D-01-7.26379950D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001345857 0.000222122 -0.001633438 2 6 0.001050232 0.000894412 0.000371771 3 6 -0.001449144 -0.000187301 -0.000409420 4 6 -0.000744387 -0.001801560 0.000272014 5 6 0.002090055 -0.000264130 -0.000990691 6 1 -0.000901748 -0.000743203 -0.000387666 7 1 0.001429587 0.001241533 0.000664887 8 1 -0.001057151 -0.001033115 -0.000580073 9 1 -0.000008912 -0.000410158 -0.001141681 10 8 0.001915436 -0.000713595 0.001278220 11 8 -0.002541974 -0.000861534 -0.000274290 12 8 -0.000730275 0.001925701 0.000037030 13 1 -0.000762212 -0.000339919 0.001267516 14 8 -0.000190722 0.000505976 0.000457003 15 1 0.000085431 -0.000024096 -0.000012580 16 6 0.003877720 0.002760068 0.002532708 17 8 -0.001555078 -0.000587175 -0.000430737 18 8 -0.001289213 -0.000871940 -0.000656680 19 6 -0.000213278 0.000127117 -0.000653016 20 1 0.000001047 -0.000260784 0.000013614 21 1 0.000090708 -0.000162887 -0.000083688 22 1 0.000307889 0.000305931 -0.000088034 23 6 -0.000349060 0.000170377 0.000438479 24 6 -0.001958363 -0.002915315 -0.000551044 25 6 -0.000215262 0.000558511 0.000628284 26 6 -0.000077230 0.000930061 0.000609204 27 6 0.000771086 0.001000016 0.000487988 28 1 0.000439714 0.000110430 0.000407498 29 1 0.000674755 0.000300657 -0.000762837 30 1 -0.000351387 -0.000484544 0.000524849 31 1 -0.000438723 -0.000178520 0.000463699 32 1 0.000155185 0.000184072 -0.000436454 33 8 0.001266795 0.001182849 0.000692063 34 8 0.002092837 0.001163843 -0.000819070 35 8 -0.002411051 -0.001344162 -0.000664525 36 1 0.000663062 0.000640439 -0.000322426 37 8 0.003641993 0.000017369 -0.000809017 38 1 -0.000659894 -0.000592617 -0.000078501 39 6 -0.000799542 0.000713735 0.001120496 40 8 0.000789423 -0.000538796 -0.001147166 41 8 -0.000151363 -0.000221633 -0.000183681 42 6 -0.000008997 0.000302536 0.000262457 43 1 -0.000134044 -0.000051625 -0.000019442 44 1 0.000089634 0.000053375 -0.000157763 45 1 0.000066286 -0.000044047 0.000165328 46 6 0.000765780 0.000082256 -0.000988760 47 6 -0.000007018 0.001016982 -0.000162236 48 6 0.000475697 0.000206655 0.002607726 49 6 -0.000131493 -0.001335577 0.001379676 50 6 -0.000397532 0.001657222 0.000621827 51 1 -0.000040492 -0.000622710 -0.000127148 52 1 0.000185566 -0.000109765 -0.000124310 53 1 0.000377281 -0.000455974 -0.000365432 54 1 -0.000281949 0.000767067 -0.000171775 55 1 -0.000190344 -0.000508919 0.000109076 56 8 0.000023826 -0.000446154 0.000056618 57 8 -0.000420459 -0.001380612 -0.001306029 58 8 0.001507332 -0.000558001 -0.001387906 59 1 -0.000800239 0.000392736 0.000487960 60 8 0.000479029 -0.000307813 -0.001336710 61 1 -0.000050184 -0.000003495 0.000199211 62 6 -0.004964183 -0.000359583 0.001317538 63 8 0.001477246 0.000489739 0.000043125 64 8 0.001674705 0.000066029 -0.000551684 65 6 0.000169192 -0.000316501 -0.000048872 66 1 0.000045955 0.000143556 -0.000066582 67 1 -0.000190130 -0.000017047 -0.000063435 68 1 0.000150902 -0.000008827 0.000103169 69 6 -0.000726533 0.000294021 0.000144939 70 6 0.000934316 -0.000489731 0.000609809 71 6 0.000074967 -0.000164039 0.000877763 72 6 -0.000743905 -0.000015251 -0.000138086 73 6 0.000868820 0.000408494 0.000086722 74 1 -0.000189609 -0.000127855 0.000406653 75 1 0.000064684 0.000301511 -0.000398057 76 1 0.000091863 0.000003356 0.000156891 77 1 -0.000202125 -0.000208401 -0.000178728 78 1 -0.000143115 0.000029274 -0.000052060 79 8 -0.000329771 0.000599526 -0.000788250 80 8 -0.000147849 0.000156189 -0.000316379 81 1 -0.000213977 -0.000148491 0.000042605 82 8 0.000526764 0.000277586 -0.001177570 83 1 -0.000328124 -0.000174280 0.000767465 84 8 0.000182653 0.000133495 -0.000206400 85 1 -0.000552566 -0.000471956 0.000100924 86 6 0.000022029 -0.001893979 0.000953813 87 8 0.000194025 0.000998433 -0.000763174 88 8 -0.000605308 0.001605730 0.000329451 89 1 0.000210262 -0.000183368 -0.000084563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004964183 RMS 0.000914090 Leave Link 716 at Sat Mar 29 10:44:22 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005874025 RMS 0.000777939 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 = .77794D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -4.86D-03 DEPred=-5.89D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 1.7123D+00 2.2485D+00 Trust test= 8.26D-01 RLast= 7.50D-01 DXMaxT set to 1.71D+00 ITU= 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00327 0.00338 0.00400 0.00489 Eigenvalues --- 0.00497 0.00510 0.00543 0.00572 0.00661 Eigenvalues --- 0.00704 0.00981 0.01040 0.01060 0.01146 Eigenvalues --- 0.01155 0.01276 0.01293 0.01324 0.01353 Eigenvalues --- 0.01370 0.01377 0.01427 0.01443 0.01458 Eigenvalues --- 0.01481 0.01491 0.01500 0.01516 0.01520 Eigenvalues --- 0.01559 0.01616 0.01688 0.01713 0.01868 Eigenvalues --- 0.02058 0.02165 0.02202 0.02218 0.02266 Eigenvalues --- 0.02353 0.02445 0.03025 0.03053 0.03120 Eigenvalues --- 0.03650 0.03687 0.03756 0.04145 0.04348 Eigenvalues --- 0.04462 0.04494 0.04513 0.04625 0.04652 Eigenvalues --- 0.04758 0.04795 0.04835 0.04866 0.04879 Eigenvalues --- 0.04894 0.04958 0.05044 0.05145 0.05204 Eigenvalues --- 0.05211 0.05336 0.05464 0.05670 0.05711 Eigenvalues --- 0.05738 0.05921 0.05977 0.06038 0.06096 Eigenvalues --- 0.06347 0.06546 0.06569 0.06667 0.06777 Eigenvalues --- 0.06795 0.06837 0.06859 0.06948 0.07089 Eigenvalues --- 0.07137 0.07385 0.07460 0.07519 0.07532 Eigenvalues --- 0.07731 0.08267 0.08299 0.08617 0.09247 Eigenvalues --- 0.09440 0.09652 0.10057 0.10071 0.10243 Eigenvalues --- 0.10250 0.10603 0.10690 0.10692 0.10704 Eigenvalues --- 0.11436 0.11508 0.11842 0.12149 0.12406 Eigenvalues --- 0.13331 0.15108 0.15219 0.15596 0.15717 Eigenvalues --- 0.15848 0.15953 0.15977 0.15989 0.15995 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16023 0.16093 0.16196 0.16343 0.16593 Eigenvalues --- 0.16823 0.17143 0.17458 0.17578 0.18286 Eigenvalues --- 0.18636 0.19104 0.19427 0.19596 0.20040 Eigenvalues --- 0.20098 0.20489 0.20708 0.21237 0.21361 Eigenvalues --- 0.21605 0.22496 0.22763 0.23984 0.24746 Eigenvalues --- 0.24911 0.24978 0.24981 0.24992 0.24997 Eigenvalues --- 0.24999 0.25053 0.25151 0.25337 0.25685 Eigenvalues --- 0.26075 0.26149 0.26246 0.26323 0.26834 Eigenvalues --- 0.26931 0.27011 0.27411 0.27563 0.27780 Eigenvalues --- 0.27822 0.27865 0.28281 0.28375 0.29927 Eigenvalues --- 0.30125 0.30330 0.30435 0.30502 0.30511 Eigenvalues --- 0.30564 0.30631 0.30695 0.30740 0.30791 Eigenvalues --- 0.30826 0.30886 0.30963 0.30991 0.31049 Eigenvalues --- 0.31109 0.31133 0.31210 0.31354 0.31532 Eigenvalues --- 0.31587 0.31690 0.31778 0.31837 0.31896 Eigenvalues --- 0.31935 0.31940 0.31947 0.31969 0.32447 Eigenvalues --- 0.32676 0.33563 0.33837 0.37057 0.38214 Eigenvalues --- 0.38513 0.38898 0.40368 0.40743 0.40776 Eigenvalues --- 0.40945 0.41142 0.41238 0.41400 0.41551 Eigenvalues --- 0.41767 0.41952 0.42604 0.42789 0.42864 Eigenvalues --- 0.43099 0.43346 0.43564 0.43615 0.44117 Eigenvalues --- 0.44666 0.45429 0.46231 0.46922 0.48495 Eigenvalues --- 0.50519 0.51955 0.52509 0.52818 0.53145 Eigenvalues --- 0.53197 0.53281 0.53373 0.53717 0.53756 Eigenvalues --- 0.53910 0.54106 0.54148 0.54434 0.54681 Eigenvalues --- 0.56543 0.72101 0.87455 0.89933 0.90087 Eigenvalues --- 0.90396 RFO step: Lambda=-2.80996696D-03 EMin= 2.25994739D-03 Quartic linear search produced a step of -0.09201. Iteration 1 RMS(Cart)= 0.08736663 RMS(Int)= 0.00132828 Iteration 2 RMS(Cart)= 0.00303449 RMS(Int)= 0.00007798 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00007796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007796 ITry= 1 IFail=0 DXMaxC= 4.24D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53680 -0.00080 0.00037 -0.00207 -0.00174 2.53506 R2 2.57802 -0.00035 -0.00070 0.00150 0.00083 2.57885 R3 2.84342 0.00010 -0.00011 0.00053 0.00042 2.84384 R4 2.90344 0.00159 -0.00168 0.00637 0.00474 2.90818 R5 2.06822 0.00090 -0.00093 0.00547 0.00454 2.07276 R6 2.69421 -0.00008 -0.00078 0.00175 0.00104 2.69525 R7 2.67868 -0.00062 -0.00120 -0.00251 -0.00370 2.67497 R8 2.89911 -0.00151 -0.00050 -0.00012 -0.00066 2.89845 R9 2.07802 0.00020 -0.00061 0.00233 0.00172 2.07973 R10 2.65595 0.00146 -0.00035 0.00600 0.00564 2.66159 R11 2.84652 -0.00169 0.00100 -0.00648 -0.00555 2.84098 R12 2.07320 0.00031 -0.00077 0.00359 0.00282 2.07602 R13 2.72342 -0.00060 0.00038 -0.00246 -0.00208 2.72133 R14 2.04742 0.00038 -0.00046 0.00253 0.00207 2.04949 R15 2.70179 0.00159 -0.00090 0.00514 0.00425 2.70604 R16 1.85502 -0.00121 0.00060 -0.00437 -0.00377 1.85125 R17 1.83338 -0.00007 0.00009 -0.00038 -0.00029 1.83310 R18 2.55313 -0.00083 -0.00003 -0.00086 -0.00089 2.55223 R19 2.28729 0.00001 -0.00060 0.00269 0.00209 2.28938 R20 2.72323 0.00048 0.00010 0.00102 0.00112 2.72435 R21 2.06316 0.00020 -0.00070 0.00289 0.00220 2.06535 R22 2.06715 0.00005 -0.00051 0.00179 0.00128 2.06843 R23 2.06028 0.00036 -0.00056 0.00267 0.00211 2.06239 R24 2.90996 0.00033 -0.00117 0.00479 0.00362 2.91358 R25 2.06831 0.00056 -0.00099 0.00462 0.00363 2.07195 R26 2.70935 -0.00002 0.00008 -0.00045 -0.00037 2.70898 R27 2.87506 -0.00018 -0.00005 -0.00117 -0.00121 2.87385 R28 2.92994 0.00025 0.00044 -0.00014 0.00029 2.93023 R29 2.06526 0.00049 -0.00095 0.00477 0.00382 2.06908 R30 2.68417 -0.00256 0.00006 -0.00588 -0.00582 2.67835 R31 2.66675 0.00050 -0.00027 0.00285 0.00258 2.66934 R32 2.90420 -0.00142 0.00006 -0.00418 -0.00413 2.90007 R33 2.07495 0.00051 -0.00059 0.00349 0.00290 2.07785 R34 2.68330 -0.00092 0.00032 -0.00295 -0.00262 2.68068 R35 2.95634 0.00025 0.00010 0.00095 0.00107 2.95741 R36 2.06253 0.00029 -0.00092 0.00427 0.00336 2.06589 R37 2.70884 0.00008 0.00043 -0.00243 -0.00199 2.70684 R38 2.05404 0.00063 -0.00047 0.00410 0.00364 2.05767 R39 2.70276 -0.00078 0.00004 -0.00163 -0.00159 2.70118 R40 1.83678 0.00038 0.00002 0.00084 0.00085 1.83763 R41 1.83804 0.00034 0.00000 0.00047 0.00047 1.83851 R42 2.52831 0.00122 -0.00042 0.00383 0.00341 2.53172 R43 2.29243 0.00012 -0.00044 0.00190 0.00146 2.29389 R44 2.72284 -0.00032 0.00013 -0.00121 -0.00108 2.72177 R45 2.06472 0.00014 -0.00053 0.00202 0.00149 2.06621 R46 2.05892 0.00017 -0.00063 0.00239 0.00176 2.06068 R47 2.06443 0.00016 -0.00055 0.00215 0.00160 2.06602 R48 2.92114 -0.00113 -0.00032 -0.00283 -0.00314 2.91800 R49 2.07201 0.00018 -0.00080 0.00285 0.00205 2.07406 R50 2.71282 0.00022 0.00003 0.00067 0.00070 2.71352 R51 2.87284 0.00014 -0.00003 -0.00064 -0.00067 2.87217 R52 2.94787 -0.00183 0.00006 -0.00586 -0.00580 2.94207 R53 2.06392 0.00032 -0.00079 0.00370 0.00290 2.06682 R54 2.71086 -0.00032 0.00061 -0.00285 -0.00223 2.70863 R55 2.65198 -0.00091 -0.00076 0.00144 0.00069 2.65266 R56 2.90345 -0.00012 -0.00026 0.00215 0.00188 2.90533 R57 2.07461 0.00006 -0.00061 0.00233 0.00172 2.07633 R58 2.66624 0.00105 -0.00003 0.00231 0.00227 2.66851 R59 2.93700 0.00239 -0.00030 0.00980 0.00949 2.94649 R60 2.06221 0.00019 -0.00079 0.00281 0.00202 2.06423 R61 2.69286 -0.00117 0.00042 -0.00428 -0.00386 2.68900 R62 2.06324 0.00027 -0.00073 0.00328 0.00255 2.06579 R63 2.70562 -0.00079 -0.00028 -0.00047 -0.00076 2.70486 R64 1.84335 -0.00094 0.00023 -0.00220 -0.00197 1.84137 R65 1.83560 0.00009 0.00004 0.00007 0.00011 1.83570 R66 2.53507 0.00083 -0.00050 0.00338 0.00288 2.53795 R67 2.28928 -0.00034 -0.00040 0.00130 0.00090 2.29018 R68 2.72769 -0.00022 0.00016 -0.00118 -0.00102 2.72667 R69 2.06453 0.00014 -0.00053 0.00201 0.00148 2.06601 R70 2.06372 0.00017 -0.00056 0.00223 0.00167 2.06539 R71 2.05868 0.00016 -0.00067 0.00257 0.00190 2.06058 R72 2.91870 -0.00161 -0.00027 -0.00392 -0.00418 2.91452 R73 2.07112 0.00020 -0.00081 0.00330 0.00249 2.07361 R74 2.70090 0.00033 0.00029 -0.00066 -0.00035 2.70055 R75 2.92244 -0.00054 0.00077 -0.00553 -0.00477 2.91767 R76 2.93165 0.00028 0.00011 0.00008 0.00018 2.93183 R77 2.07032 0.00014 -0.00058 0.00227 0.00169 2.07201 R78 2.75125 -0.00037 0.00044 -0.00155 -0.00111 2.75014 R79 2.59463 -0.00013 -0.00070 0.00193 0.00123 2.59586 R80 2.91152 0.00018 -0.00015 0.00108 0.00092 2.91244 R81 2.07056 0.00020 -0.00064 0.00253 0.00189 2.07245 R82 2.70746 0.00003 0.00037 -0.00093 -0.00056 2.70690 R83 2.90754 -0.00053 -0.00008 -0.00047 -0.00056 2.90698 R84 2.07006 0.00016 -0.00077 0.00294 0.00217 2.07223 R85 2.66669 0.00006 0.00024 -0.00058 -0.00033 2.66636 R86 2.06957 0.00007 -0.00065 0.00236 0.00170 2.07127 R87 1.84953 -0.00014 0.00011 -0.00065 -0.00054 1.84899 R88 1.82938 -0.00018 0.00002 -0.00055 -0.00053 1.82884 R89 1.84621 0.00025 0.00014 -0.00016 -0.00002 1.84619 R90 2.52632 0.00106 -0.00069 0.00404 0.00335 2.52967 R91 2.28916 -0.00055 -0.00044 0.00132 0.00088 2.29004 R92 1.85928 0.00001 -0.00007 0.00001 -0.00006 1.85922 A1 2.17155 0.00066 -0.00055 0.00336 0.00275 2.17430 A2 2.11825 0.00072 0.00090 -0.00302 -0.00210 2.11615 A3 1.99270 -0.00136 -0.00038 -0.00006 -0.00042 1.99228 A4 1.90157 -0.00091 0.00145 -0.00536 -0.00394 1.89763 A5 1.95754 -0.00033 -0.00229 0.00615 0.00398 1.96153 A6 1.96455 0.00587 0.00118 0.00531 0.00653 1.97107 A7 1.88123 0.00064 0.00170 0.00364 0.00526 1.88649 A8 1.84901 -0.00219 0.00073 -0.00522 -0.00444 1.84456 A9 1.90499 -0.00336 -0.00260 -0.00519 -0.00782 1.89717 A10 1.88950 0.00021 -0.00343 0.01203 0.00853 1.89803 A11 1.86579 -0.00024 -0.00004 0.00367 0.00364 1.86944 A12 1.96974 0.00094 0.00086 -0.00892 -0.00798 1.96176 A13 1.89880 -0.00016 0.00122 -0.00826 -0.00700 1.89180 A14 1.88554 -0.00157 0.00023 -0.00073 -0.00047 1.88507 A15 1.95265 0.00080 0.00098 0.00244 0.00342 1.95607 A16 1.91316 -0.00019 -0.00117 0.00681 0.00545 1.91861 A17 1.89992 -0.00079 0.00104 -0.01367 -0.01255 1.88737 A18 1.84914 0.00040 -0.00062 0.00553 0.00492 1.85406 A19 1.92414 0.00019 0.00040 -0.00316 -0.00274 1.92139 A20 1.95946 -0.00009 0.00023 0.00000 0.00030 1.95976 A21 1.91587 0.00045 0.00010 0.00431 0.00440 1.92027 A22 2.10621 0.00038 -0.00084 0.00908 0.00809 2.11430 A23 2.05873 0.00020 -0.00027 0.00019 -0.00001 2.05872 A24 2.11716 -0.00058 0.00105 -0.00888 -0.00776 2.10939 A25 2.06241 -0.00074 -0.00171 -0.00620 -0.00784 2.05457 A26 2.12169 -0.00057 -0.00330 -0.00307 -0.00637 2.11532 A27 1.86819 0.00078 0.00043 -0.01108 -0.01065 1.85754 A28 1.87681 0.00004 0.00007 0.00026 0.00033 1.87714 A29 2.08294 -0.00187 -0.00031 -0.00331 -0.00419 2.07875 A30 2.10941 0.00070 -0.00010 0.00206 0.00139 2.11080 A31 2.08859 0.00132 0.00029 0.00529 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0.01788 -2.58459 D141 -0.43395 -0.00010 0.00063 0.01330 0.01394 -0.42000 D142 -2.48153 -0.00024 0.00065 0.00849 0.00915 -2.47238 D143 1.65685 0.00020 0.00092 0.01462 0.01554 1.67239 D144 -2.55776 0.00017 0.00064 0.01673 0.01737 -2.54038 D145 1.67784 0.00002 0.00067 0.01191 0.01258 1.69042 D146 -0.46696 0.00046 0.00093 0.01805 0.01897 -0.44799 D147 -0.72351 0.00017 -0.00072 -0.00868 -0.00941 -0.73291 D148 -2.82008 0.00010 -0.00108 -0.00804 -0.00912 -2.82920 D149 1.39417 -0.00095 -0.00190 -0.01280 -0.01470 1.37946 D150 -2.38156 0.00063 0.00674 -0.01458 -0.00784 -2.38940 D151 -0.24038 -0.00009 0.00582 -0.01621 -0.01040 -0.25078 D152 1.75818 0.00050 0.00683 -0.01278 -0.00595 1.75224 D153 1.08834 -0.00014 0.00114 -0.01735 -0.01621 1.07214 D154 -3.10171 -0.00006 0.00088 -0.01635 -0.01547 -3.11718 D155 -1.07428 -0.00041 0.00146 -0.02322 -0.02175 -1.09603 D156 3.12421 0.00004 0.00079 -0.01252 -0.01172 3.11249 D157 -1.06584 0.00011 0.00053 -0.01151 -0.01098 -1.07683 D158 0.96159 -0.00024 0.00111 -0.01838 -0.01726 0.94432 D159 -1.04994 0.00015 0.00150 -0.01677 -0.01526 -1.06521 D160 1.04319 0.00022 0.00124 -0.01576 -0.01453 1.02866 D161 3.07062 -0.00012 0.00182 -0.02263 -0.02081 3.04981 D162 1.15222 -0.00006 -0.00173 -0.00073 -0.00244 1.14978 D163 -3.03532 -0.00018 -0.00233 0.00494 0.00259 -3.03273 D164 -0.95566 0.00018 -0.00137 0.00331 0.00193 -0.95373 D165 -2.66200 0.00058 -0.00391 0.01916 0.01526 -2.64674 D166 -0.57210 0.00029 -0.00330 0.01452 0.01123 -0.56087 D167 1.51041 0.00020 -0.00378 0.01613 0.01235 1.52276 D168 1.51671 0.00061 -0.00433 0.02569 0.02138 1.53808 D169 -2.67657 0.00031 -0.00372 0.02105 0.01734 -2.65923 D170 -0.59406 0.00023 -0.00421 0.02267 0.01846 -0.57560 D171 -0.52425 0.00030 -0.00463 0.02477 0.02015 -0.50410 D172 1.56565 0.00000 -0.00403 0.02013 0.01611 1.58177 D173 -2.63502 -0.00008 -0.00451 0.02175 0.01723 -2.61779 D174 1.36306 0.00012 -0.00206 0.00739 0.00531 1.36837 D175 -0.77915 0.00012 -0.00129 0.00030 -0.00097 -0.78012 D176 -2.84977 -0.00024 -0.00120 -0.00374 -0.00493 -2.85470 D177 2.65632 0.00021 -0.00102 0.01232 0.01131 2.66763 D178 -1.52671 0.00061 -0.00111 0.01719 0.01608 -1.51063 D179 0.57640 0.00079 -0.00030 0.01608 0.01578 0.59218 D180 -3.11571 -0.00095 -0.00300 -0.01909 -0.02199 -3.13770 D181 0.03109 0.00081 0.00368 0.00883 0.01240 0.04350 D182 -1.06034 0.00001 0.00063 -0.00038 0.00025 -1.06009 D183 1.04442 0.00000 0.00052 -0.00012 0.00040 1.04482 D184 3.12933 0.00002 0.00052 -0.00004 0.00048 3.12981 D185 -2.60695 0.00061 0.00157 0.01532 0.01689 -2.59007 D186 1.56228 0.00026 0.00136 0.01345 0.01481 1.57709 D187 -0.52751 0.00000 0.00097 0.00842 0.00939 -0.51812 D188 1.65184 0.00039 0.00162 0.00623 0.00784 1.65969 D189 -0.46212 0.00003 0.00140 0.00437 0.00577 -0.45635 D190 -2.55190 -0.00023 0.00101 -0.00066 0.00035 -2.55155 D191 -0.54638 0.00067 0.00088 0.01761 0.01849 -0.52788 D192 -2.66033 0.00032 0.00066 0.01575 0.01642 -2.64392 D193 1.53306 0.00005 0.00027 0.01072 0.01100 1.54406 D194 -0.64910 0.00034 -0.00198 0.00496 0.00299 -0.64611 D195 -2.70706 0.00017 -0.00156 -0.00077 -0.00234 -2.70940 D196 1.57900 -0.00109 -0.00229 -0.00748 -0.00977 1.56923 D197 2.45546 -0.00019 0.00179 -0.01493 -0.01308 2.44237 D198 -0.72769 0.00091 0.00517 0.05278 0.05796 -0.66973 D199 -1.75068 -0.00064 0.00099 -0.01584 -0.01484 -1.76552 D200 1.34936 0.00046 0.00437 0.05186 0.05621 1.40557 D201 0.22814 0.00009 0.00206 -0.00959 -0.00754 0.22061 D202 -2.95500 0.00119 0.00544 0.05812 0.06351 -2.89149 D203 1.56575 -0.00015 0.00007 -0.00539 -0.00532 1.56043 D204 -0.53224 -0.00001 0.00002 -0.00565 -0.00563 -0.53787 D205 -2.62928 0.00014 -0.00018 -0.00161 -0.00180 -2.63109 D206 -0.52075 0.00003 0.00048 -0.00435 -0.00387 -0.52462 D207 -2.61874 0.00016 0.00042 -0.00461 -0.00418 -2.62292 D208 1.56740 0.00032 0.00022 -0.00057 -0.00035 1.56705 D209 -2.60050 -0.00036 0.00030 -0.00898 -0.00868 -2.60918 D210 1.58469 -0.00022 0.00024 -0.00924 -0.00899 1.57570 D211 -0.51235 -0.00007 0.00004 -0.00520 -0.00516 -0.51751 D212 1.18424 -0.00066 0.00114 -0.00661 -0.00547 1.17877 D213 -0.92977 -0.00031 0.00121 -0.00376 -0.00255 -0.93232 D214 -2.97558 -0.00019 0.00090 -0.00192 -0.00101 -2.97659 D215 0.65788 0.00036 -0.00490 0.00850 0.00359 0.66147 D216 2.80197 -0.00009 -0.00462 0.00373 -0.00090 2.80107 D217 -1.43363 -0.00031 -0.00458 0.00234 -0.00224 -1.43587 D218 -0.53099 0.00036 -0.00071 0.01276 0.01206 -0.51892 D219 1.51294 0.00035 -0.00169 0.01611 0.01443 1.52737 D220 -2.74490 0.00056 -0.00180 0.01626 0.01446 -2.73043 D221 1.56195 0.00002 -0.00050 0.01030 0.00980 1.57175 D222 -2.67731 0.00001 -0.00148 0.01365 0.01216 -2.66515 D223 -0.65196 0.00022 -0.00159 0.01379 0.01220 -0.63976 D224 -2.62504 0.00015 -0.00064 0.01258 0.01195 -2.61309 D225 -0.58111 0.00013 -0.00162 0.01593 0.01431 -0.56680 D226 1.44424 0.00034 -0.00173 0.01607 0.01435 1.45858 D227 1.86897 0.00037 0.00564 0.02455 0.03021 1.89918 D228 -2.28714 0.00043 0.00537 0.02741 0.03276 -2.25438 D229 -0.20689 0.00065 0.00525 0.03070 0.03595 -0.17094 D230 -1.04237 0.00036 0.00139 -0.01492 -0.01354 -1.05591 D231 1.04795 -0.00037 0.00016 -0.01424 -0.01408 1.03387 D232 3.13795 0.00006 0.00051 -0.01005 -0.00954 3.12841 D233 -3.07382 0.00045 0.00249 -0.01777 -0.01528 -3.08909 D234 -0.98350 -0.00028 0.00126 -0.01709 -0.01582 -0.99932 D235 1.10650 0.00015 0.00161 -0.01289 -0.01128 1.09522 D236 1.17282 0.00058 0.00236 -0.01654 -0.01418 1.15864 D237 -3.02005 -0.00015 0.00114 -0.01586 -0.01472 -3.03476 D238 -0.93005 0.00028 0.00148 -0.01166 -0.01018 -0.94023 D239 1.04106 0.00028 0.00133 0.00841 0.00972 1.05079 D240 -1.15493 0.00040 0.00053 0.00823 0.00877 -1.14615 D241 3.07309 0.00047 0.00076 0.00869 0.00945 3.08254 D242 -0.02988 0.00074 0.00211 0.03691 0.03908 0.00920 D243 -3.13039 -0.00030 -0.00123 -0.02994 -0.03123 3.12156 Item Value Threshold Converged? Maximum Force 0.005874 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.423978 0.001800 NO RMS Displacement 0.087735 0.001200 NO Predicted change in Energy=-1.647057D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:44:22 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 -7.473420 0.191895 0.903589 2 6 0 -5.973050 0.131326 -0.954469 3 6 0 -6.681368 1.394049 -1.476162 4 6 0 -8.187083 1.256818 -1.218268 5 6 0 -8.426391 0.822654 0.201022 6 1 0 -6.517332 1.431352 -2.563775 7 1 0 -8.655308 2.234254 -1.397888 8 1 0 -9.362662 1.046042 0.700747 9 1 0 -6.337693 -0.735589 -1.518909 10 8 0 -6.228058 -0.102072 0.429266 11 8 0 -4.572715 0.159928 -1.159358 12 8 0 -6.234389 2.564639 -0.832993 13 1 0 -5.347108 2.760409 -1.199184 14 8 0 -8.672899 0.294442 -2.173050 15 1 0 -9.529825 -0.028308 -1.852934 16 6 0 -7.699528 -0.216364 2.334290 17 8 0 -6.987913 -1.244762 2.844266 18 8 0 -8.500035 0.369156 3.030035 19 6 0 -6.458059 -2.310632 2.030899 20 1 0 -6.475561 -3.194213 2.673931 21 1 0 -7.086272 -2.492520 1.153210 22 1 0 -5.436738 -2.098885 1.709720 23 6 0 -2.425946 -0.364573 -0.262141 24 6 0 -0.883132 1.360596 -0.744452 25 6 0 -1.782752 2.225926 0.175487 26 6 0 -3.253507 2.026918 -0.214939 27 6 0 -3.675913 0.524095 -0.104050 28 1 0 -1.903103 -0.422549 0.699850 29 1 0 -1.516824 3.281524 0.020536 30 1 0 -3.876070 2.632508 0.448997 31 1 0 -4.133350 0.334357 0.865690 32 1 0 -0.576018 1.917661 -1.635622 33 8 0 -1.557577 0.217959 -1.242753 34 8 0 0.253929 1.015979 0.019510 35 8 0 -1.660124 1.875680 1.544645 36 1 0 -0.751887 1.548248 1.660907 37 8 0 -3.456595 2.539350 -1.537034 38 1 0 -3.326118 1.796051 -2.151050 39 6 0 -2.803526 -1.792700 -0.623590 40 8 0 -2.154753 -2.264208 -1.696737 41 8 0 -3.572926 -2.445177 0.051529 42 6 0 -2.459489 -3.627543 -2.047322 43 1 0 -3.520385 -3.726005 -2.292902 44 1 0 -1.839362 -3.846459 -2.917169 45 1 0 -2.218512 -4.298277 -1.218266 46 6 0 2.652010 0.884393 -0.281375 47 6 0 3.599849 -1.105165 0.584833 48 6 0 2.633937 -1.835374 -0.393779 49 6 0 1.234350 -1.210382 -0.274435 50 6 0 1.278212 0.296894 -0.671105 51 1 0 3.344809 0.700748 -1.112588 52 1 0 2.576830 -2.886785 -0.079910 53 1 0 0.544326 -1.733771 -0.940127 54 1 0 1.141310 0.396505 -1.751085 55 1 0 3.634430 -1.611358 1.553742 56 8 0 3.144768 0.218910 0.891754 57 8 0 4.877196 -1.045764 0.005772 58 8 0 3.050123 -1.729529 -1.739015 59 1 0 3.889980 -2.217961 -1.813559 60 8 0 0.730606 -1.407130 1.041749 61 1 0 1.159114 -0.750033 1.614675 62 6 0 2.593739 2.390612 -0.086549 63 8 0 3.195144 2.803567 1.041055 64 8 0 2.086379 3.127423 -0.904120 65 6 0 3.160048 4.227699 1.270299 66 1 0 3.667603 4.757220 0.459577 67 1 0 2.125178 4.573913 1.331448 68 1 0 3.674951 4.379148 2.219478 69 6 0 7.141369 -1.877148 -0.032753 70 6 0 7.454593 0.412498 -0.734408 71 6 0 6.899342 1.022797 0.579461 72 6 0 6.467603 -0.063781 1.583572 73 6 0 5.999042 -1.330835 0.847768 74 1 0 7.725619 -2.588971 0.563937 75 1 0 6.030684 1.643917 0.329706 76 1 0 7.357353 -0.323137 2.169712 77 1 0 5.710543 -2.092231 1.581537 78 1 0 6.650224 0.253344 -1.462340 79 8 0 8.071911 -0.872321 -0.440985 80 8 0 8.406578 1.216602 -1.312435 81 1 0 8.915295 1.582908 -0.561184 82 8 0 7.924299 1.819132 1.185402 83 1 0 7.682543 2.752112 1.097620 84 8 0 5.510773 0.402458 2.509831 85 1 0 4.720663 0.694604 2.015029 86 6 0 6.625493 -2.642381 -1.270541 87 8 0 7.334668 -2.399901 -2.379701 88 8 0 5.655088 -3.368080 -1.255612 89 1 0 8.050481 -1.772421 -2.130985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1347635 0.0223673 0.0212543 Leave Link 202 at Sat Mar 29 10:44:22 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 7760.6160464165 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:44:22 2014, MaxMem= 1048576000 cpu: 0.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 681 691 708 709 710 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:44:25 2014, MaxMem= 1048576000 cpu: 21.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:44:25 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.001311 -0.000437 0.001013 Rot= 0.999999 -0.001381 -0.000210 -0.000382 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= -2856.86064457220 Leave Link 401 at Sat Mar 29 10:44:31 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= -2856.93085131734 DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93085131734 IErMin= 1 ErrMin= 2.51D-03 ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.348 Goal= None Shift= 0.000 GapD= 1.348 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.81D-04 MaxDP=1.66D-02 OVMax= 2.43D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.80D-04 CP: 1.00D+00 E= -2856.96385453052 Delta-E= -0.033003213181 Rises=F Damp=F DIIS: error= 4.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96385453052 IErMin= 2 ErrMin= 4.76D-04 ErrMax= 4.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-04 BMatP= 1.87D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.76D-03 Coeff-Com: -0.469D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.467D-01 0.105D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.04D-05 MaxDP=5.70D-03 DE=-3.30D-02 OVMax= 7.40D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.80D-05 CP: 1.00D+00 1.06D+00 E= -2856.96351785655 Delta-E= 0.000336673967 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96385453052 IErMin= 2 ErrMin= 4.76D-04 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 4.28D-04 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 Coeff-Com: -0.485D-01 0.682D+00 0.367D+00 Coeff-En: 0.000D+00 0.641D+00 0.359D+00 Coeff: -0.116D-01 0.650D+00 0.361D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=4.88D-03 DE= 3.37D-04 OVMax= 6.29D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 1.07D+00 4.03D-01 E= -2856.96434093340 Delta-E= -0.000823076849 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96434093340 IErMin= 4 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-05 BMatP= 4.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: -0.191D-01 0.221D+00 0.204D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.190D-01 0.221D+00 0.203D+00 0.595D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.86D-06 MaxDP=1.24D-03 DE=-8.23D-04 OVMax= 1.51D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.63D-06 CP: 1.00D+00 1.08D+00 4.56D-01 7.14D-01 E= -2856.96436971848 Delta-E= -0.000028785076 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96436971848 IErMin= 5 ErrMin= 6.37D-05 ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-06 BMatP= 4.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.514D-01 0.826D-01 0.386D+00 0.485D+00 Coeff: -0.570D-02 0.514D-01 0.826D-01 0.386D+00 0.485D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=3.27D-04 DE=-2.88D-05 OVMax= 3.83D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96427286251 Delta-E= 0.000096855969 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96427286251 IErMin= 1 ErrMin= 5.85D-05 ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-06 BMatP= 7.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=3.27D-04 DE= 9.69D-05 OVMax= 3.78D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.96427867089 Delta-E= -0.000005808382 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96427867089 IErMin= 2 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-07 BMatP= 7.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D+00 0.856D+00 Coeff: 0.144D+00 0.856D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=2.84D-04 DE=-5.81D-06 OVMax= 6.57D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.00D+00 E= -2856.96427749935 Delta-E= 0.000001171536 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96427867089 IErMin= 2 ErrMin= 2.03D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 8.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.621D+00 0.381D+00 Coeff: -0.220D-02 0.621D+00 0.381D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.93D-04 DE= 1.17D-06 OVMax= 4.40D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.25D-07 CP: 1.00D+00 1.01D+00 3.91D-01 E= -2856.96427936083 Delta-E= -0.000001861477 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96427936083 IErMin= 4 ErrMin= 4.73D-06 ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 8.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-02 0.365D+00 0.238D+00 0.402D+00 Coeff: -0.501D-02 0.365D+00 0.238D+00 0.402D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=2.82D-05 DE=-1.86D-06 OVMax= 3.14D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.01D+00 4.01D-01 5.23D-01 E= -2856.96427939333 Delta-E= -0.000000032496 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96427939333 IErMin= 5 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.147D+00 0.974D-01 0.220D+00 0.538D+00 Coeff: -0.252D-02 0.147D+00 0.974D-01 0.220D+00 0.538D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=5.62D-06 DE=-3.25D-08 OVMax= 8.15D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.49D-08 CP: 1.00D+00 1.01D+00 4.02D-01 5.40D-01 7.39D-01 E= -2856.96427939467 Delta-E= -0.000000001348 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96427939467 IErMin= 6 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.795D-03 0.392D-01 0.264D-01 0.742D-01 0.285D+00 0.576D+00 Coeff: -0.795D-03 0.392D-01 0.264D-01 0.742D-01 0.285D+00 0.576D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=2.31D-06 DE=-1.35D-09 OVMax= 5.32D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.01D+00 4.01D-01 5.46D-01 7.82D-01 CP: 7.77D-01 E= -2856.96427939470 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96427939470 IErMin= 7 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-04 0.837D-03 0.785D-03 0.106D-01 0.868D-01 0.354D+00 Coeff-Com: 0.547D+00 Coeff: -0.910D-04 0.837D-03 0.785D-03 0.106D-01 0.868D-01 0.354D+00 Coeff: 0.547D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=9.36D-07 DE=-2.55D-11 OVMax= 2.44D-06 SCF Done: E(RB3LYP) = -2856.96427939 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0087 KE= 2.832421513412D+03 PE=-2.221388575959D+04 EE= 8.763883920362D+03 Leave Link 502 at Sat Mar 29 10:47:41 2014, MaxMem= 1048576000 cpu: 1518.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:47:42 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:47:42 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:48:38 2014, MaxMem= 1048576000 cpu: 444.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.94827281D+00 1.19106909D-01-6.99394326D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037348 0.000976945 0.000061845 2 6 0.000366203 -0.000347276 -0.000705136 3 6 -0.000623110 -0.001891365 0.000171786 4 6 -0.000415982 -0.000889651 -0.000076706 5 6 0.000371179 0.000371423 -0.000280860 6 1 -0.000193282 -0.000258170 0.000698373 7 1 0.000941944 0.000261261 0.000491327 8 1 -0.000095161 -0.000757484 -0.000382883 9 1 -0.000138490 0.000408334 -0.000010328 10 8 -0.000120339 0.001342470 -0.000920358 11 8 -0.001099556 -0.000182797 -0.000274948 12 8 0.003048664 0.001434458 -0.001401323 13 1 -0.000720106 0.000739471 -0.000462335 14 8 0.000707478 0.000652810 0.000199018 15 1 0.000020587 -0.000057015 0.000063866 16 6 -0.001787995 -0.002099966 0.001180666 17 8 -0.001454027 0.001424050 0.000163821 18 8 0.002092756 -0.000074678 -0.000636199 19 6 0.001396589 -0.000802776 -0.000519942 20 1 -0.000180199 0.000528274 -0.000032736 21 1 0.000314883 -0.000011182 0.000538648 22 1 -0.000993091 -0.000369961 0.000191384 23 6 -0.000286932 0.000889693 -0.000078112 24 6 -0.001474741 -0.000856489 -0.001126617 25 6 -0.000130483 0.001011968 0.000017427 26 6 0.000996093 0.000057818 -0.000794705 27 6 0.000899862 -0.000000687 0.002405651 28 1 -0.000635526 -0.000491485 -0.000788381 29 1 0.000148480 -0.000474507 -0.000094430 30 1 0.000333685 -0.000777959 -0.000160149 31 1 0.000376196 0.000298744 -0.000764951 32 1 -0.000204720 -0.000355304 0.000626657 33 8 0.000944786 0.000820863 0.000732092 34 8 0.000414401 0.000168117 -0.000184536 35 8 0.000148151 -0.001572296 0.000341759 36 1 0.000435505 0.000906528 0.000412502 37 8 -0.002440911 0.000294855 0.000684202 38 1 -0.001258248 -0.000004169 0.000159912 39 6 0.002126380 -0.002148583 0.001948996 40 8 -0.000578143 0.000383861 -0.000449994 41 8 -0.000253160 0.001103824 -0.001171454 42 6 -0.000071761 0.000109259 0.000004156 43 1 0.000379944 -0.000181526 0.000062501 44 1 -0.000342097 -0.000034603 0.000323200 45 1 -0.000097792 0.000205797 -0.000316291 46 6 0.000225458 -0.000453391 -0.000588427 47 6 0.000380928 0.000378244 0.000091490 48 6 0.000275952 0.000044322 0.000218472 49 6 -0.000557504 -0.001622463 -0.000389154 50 6 -0.000298756 -0.000045433 0.000181012 51 1 -0.000404418 -0.000075012 0.000431328 52 1 -0.000295145 0.000505107 -0.000023701 53 1 0.000422283 0.000495269 0.000105876 54 1 0.000037349 0.000358606 0.000400863 55 1 0.000276249 0.000392070 -0.000541871 56 8 -0.000901566 -0.000171957 0.000074071 57 8 -0.000735867 0.000291249 0.001045267 58 8 -0.000889735 0.000402718 -0.000417633 59 1 0.000787044 -0.000239259 -0.000028618 60 8 0.000220688 0.000461743 -0.000179599 61 1 -0.000061327 -0.000030805 0.000094487 62 6 -0.000806038 0.002047273 -0.001161008 63 8 0.000335611 -0.000208825 0.000118641 64 8 0.000733950 -0.001204247 0.000833973 65 6 -0.000018986 0.000027490 0.000132272 66 1 -0.000205778 -0.000110322 0.000262881 67 1 0.000407255 -0.000050949 -0.000039901 68 1 -0.000241941 0.000016172 -0.000450302 69 6 0.001687062 -0.001990187 0.000428485 70 6 -0.000237080 -0.000221193 -0.000400912 71 6 -0.000123274 -0.000132030 0.000016434 72 6 0.000006202 -0.000215370 0.000407771 73 6 -0.000710823 0.000272847 0.000431949 74 1 -0.000029592 0.000879528 0.000094165 75 1 0.000534140 -0.000138921 -0.000040461 76 1 -0.000372341 0.000124594 -0.000367001 77 1 0.000392199 0.000306360 -0.000196398 78 1 0.000328931 0.000051721 0.000200906 79 8 0.000493527 0.000503033 0.000585240 80 8 -0.000422961 -0.000496361 0.000127873 81 1 -0.000144706 0.000149684 0.000207439 82 8 0.000582333 0.000288365 -0.000777415 83 1 -0.000194371 -0.000062262 0.000763698 84 8 0.001005523 0.000130049 0.000229419 85 1 -0.000786294 -0.000058312 0.000228794 86 6 -0.004053840 0.004345640 -0.002442369 87 8 0.000231485 -0.002182578 0.000199881 88 8 0.002768163 -0.002345493 -0.000372672 89 1 -0.000545248 -0.000167608 0.000658341 ------------------------------------------------------------------- Cartesian Forces: Max 0.004345640 RMS 0.000858066 Leave Link 716 at Sat Mar 29 10:48:38 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005213231 RMS 0.000786230 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 = .78623D-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= -5.98D-04 DEPred=-1.65D-03 R= 3.63D-01 Trust test= 3.63D-01 RLast= 3.50D-01 DXMaxT set to 1.71D+00 ITU= 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00211 0.00327 0.00338 0.00400 0.00472 Eigenvalues --- 0.00496 0.00514 0.00532 0.00554 0.00654 Eigenvalues --- 0.00699 0.01025 0.01039 0.01141 0.01148 Eigenvalues --- 0.01155 0.01276 0.01293 0.01325 0.01349 Eigenvalues --- 0.01361 0.01373 0.01424 0.01441 0.01476 Eigenvalues --- 0.01483 0.01491 0.01498 0.01519 0.01526 Eigenvalues --- 0.01556 0.01623 0.01699 0.01714 0.01870 Eigenvalues --- 0.02092 0.02168 0.02198 0.02209 0.02272 Eigenvalues --- 0.02362 0.02504 0.03027 0.03046 0.03123 Eigenvalues --- 0.03650 0.03713 0.03763 0.04194 0.04344 Eigenvalues --- 0.04459 0.04498 0.04606 0.04644 0.04667 Eigenvalues --- 0.04749 0.04810 0.04846 0.04859 0.04867 Eigenvalues --- 0.04895 0.04964 0.05064 0.05136 0.05202 Eigenvalues --- 0.05253 0.05306 0.05481 0.05663 0.05696 Eigenvalues --- 0.05781 0.05925 0.05961 0.06047 0.06140 Eigenvalues --- 0.06333 0.06561 0.06582 0.06669 0.06778 Eigenvalues --- 0.06790 0.06851 0.06859 0.06955 0.07050 Eigenvalues --- 0.07145 0.07390 0.07480 0.07537 0.07647 Eigenvalues --- 0.08196 0.08327 0.08435 0.08685 0.09235 Eigenvalues --- 0.09433 0.09649 0.10076 0.10245 0.10250 Eigenvalues --- 0.10298 0.10650 0.10695 0.10697 0.10703 Eigenvalues --- 0.11493 0.11611 0.12117 0.12244 0.13182 Eigenvalues --- 0.13372 0.15206 0.15414 0.15606 0.15735 Eigenvalues --- 0.15851 0.15948 0.15966 0.15988 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16034 0.16129 0.16172 0.16362 0.16571 Eigenvalues --- 0.16866 0.17153 0.17421 0.17590 0.18297 Eigenvalues --- 0.18960 0.19110 0.19486 0.19590 0.20066 Eigenvalues --- 0.20100 0.20550 0.20708 0.21233 0.21350 Eigenvalues --- 0.21791 0.22717 0.23278 0.23960 0.24742 Eigenvalues --- 0.24935 0.24986 0.24987 0.24989 0.25000 Eigenvalues --- 0.25047 0.25134 0.25148 0.25454 0.25695 Eigenvalues --- 0.26060 0.26169 0.26235 0.26472 0.26846 Eigenvalues --- 0.26979 0.27236 0.27430 0.27644 0.27749 Eigenvalues --- 0.27822 0.28117 0.28365 0.28576 0.30063 Eigenvalues --- 0.30117 0.30328 0.30444 0.30505 0.30526 Eigenvalues --- 0.30594 0.30634 0.30697 0.30739 0.30793 Eigenvalues --- 0.30832 0.30887 0.30950 0.31029 0.31108 Eigenvalues --- 0.31131 0.31157 0.31212 0.31354 0.31534 Eigenvalues --- 0.31599 0.31690 0.31778 0.31846 0.31934 Eigenvalues --- 0.31939 0.31946 0.31953 0.31998 0.32579 Eigenvalues --- 0.32715 0.33565 0.33857 0.37048 0.38223 Eigenvalues --- 0.38556 0.38885 0.40563 0.40724 0.40837 Eigenvalues --- 0.40914 0.41015 0.41229 0.41401 0.41552 Eigenvalues --- 0.41724 0.42099 0.42503 0.42795 0.42821 Eigenvalues --- 0.43066 0.43357 0.43563 0.43630 0.44184 Eigenvalues --- 0.44664 0.45096 0.46158 0.46896 0.48724 Eigenvalues --- 0.50771 0.51980 0.52503 0.52817 0.53114 Eigenvalues --- 0.53195 0.53287 0.53378 0.53715 0.53756 Eigenvalues --- 0.53909 0.54139 0.54205 0.54435 0.54728 Eigenvalues --- 0.60024 0.72443 0.87447 0.89959 0.90094 Eigenvalues --- 0.90398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-6.55595773D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.98D-04 SmlDif= 1.00D-05 RMS Error= 0.2319291018D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.63900 0.36100 Iteration 1 RMS(Cart)= 0.09653244 RMS(Int)= 0.00196035 Iteration 2 RMS(Cart)= 0.00515701 RMS(Int)= 0.00019347 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00019342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019342 ITry= 1 IFail=0 DXMaxC= 6.41D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53506 -0.00015 0.00063 -0.00090 -0.00021 2.53485 R2 2.57885 0.00052 -0.00030 -0.00119 -0.00147 2.57738 R3 2.84384 0.00131 -0.00015 0.00260 0.00245 2.84628 R4 2.90818 -0.00135 -0.00171 0.00212 0.00039 2.90858 R5 2.07276 -0.00027 -0.00164 0.00336 0.00172 2.07448 R6 2.69525 -0.00007 -0.00037 -0.00083 -0.00128 2.69397 R7 2.67497 -0.00280 0.00134 -0.00580 -0.00446 2.67051 R8 2.89845 -0.00118 0.00024 -0.00185 -0.00166 2.89678 R9 2.07973 -0.00073 -0.00062 -0.00061 -0.00122 2.07851 R10 2.66159 0.00170 -0.00204 0.00746 0.00543 2.66702 R11 2.84098 -0.00049 0.00200 -0.00369 -0.00164 2.83934 R12 2.07602 -0.00025 -0.00102 0.00113 0.00012 2.07613 R13 2.72133 -0.00082 0.00075 -0.00125 -0.00050 2.72083 R14 2.04949 -0.00025 -0.00075 0.00111 0.00036 2.04985 R15 2.70604 0.00042 -0.00153 0.00397 0.00244 2.70848 R16 1.85125 -0.00033 0.00136 -0.00227 -0.00091 1.85034 R17 1.83310 0.00002 0.00010 -0.00002 0.00008 1.83318 R18 2.55223 -0.00093 0.00032 -0.00133 -0.00101 2.55123 R19 2.28938 -0.00179 -0.00076 -0.00022 -0.00098 2.28841 R20 2.72435 0.00061 -0.00040 0.00207 0.00167 2.72601 R21 2.06535 -0.00044 -0.00079 0.00061 -0.00018 2.06517 R22 2.06843 -0.00061 -0.00046 -0.00053 -0.00100 2.06743 R23 2.06239 -0.00106 -0.00076 -0.00039 -0.00115 2.06124 R24 2.91358 -0.00032 -0.00131 -0.00273 -0.00408 2.90950 R25 2.07195 -0.00097 -0.00131 -0.00003 -0.00134 2.07060 R26 2.70898 -0.00014 0.00013 -0.00033 -0.00015 2.70883 R27 2.87385 0.00014 0.00044 -0.00117 -0.00073 2.87312 R28 2.93023 -0.00031 -0.00010 -0.00289 -0.00299 2.92724 R29 2.06908 -0.00075 -0.00138 0.00181 0.00044 2.06951 R30 2.67835 -0.00122 0.00210 -0.01066 -0.00855 2.66980 R31 2.66934 -0.00052 -0.00093 0.00332 0.00239 2.67173 R32 2.90007 0.00001 0.00149 -0.00549 -0.00397 2.89611 R33 2.07785 -0.00041 -0.00105 0.00276 0.00171 2.07956 R34 2.68068 0.00095 0.00095 -0.00052 0.00043 2.68111 R35 2.95741 -0.00165 -0.00039 0.00403 0.00360 2.96101 R36 2.06589 -0.00072 -0.00121 0.00072 -0.00049 2.06540 R37 2.70684 -0.00016 0.00072 0.00008 0.00080 2.70764 R38 2.05767 -0.00089 -0.00131 0.00057 -0.00075 2.05693 R39 2.70118 -0.00087 0.00057 -0.00339 -0.00281 2.69836 R40 1.83763 0.00015 -0.00031 0.00186 0.00155 1.83918 R41 1.83851 -0.00027 -0.00017 0.00023 0.00006 1.83857 R42 2.53172 -0.00019 -0.00123 0.00342 0.00220 2.53391 R43 2.29389 -0.00109 -0.00053 -0.00002 -0.00055 2.29334 R44 2.72177 -0.00009 0.00039 -0.00088 -0.00049 2.72127 R45 2.06621 -0.00037 -0.00054 0.00013 -0.00041 2.06580 R46 2.06068 -0.00044 -0.00063 0.00019 -0.00045 2.06023 R47 2.06602 -0.00039 -0.00058 0.00017 -0.00041 2.06561 R48 2.91800 -0.00032 0.00113 -0.00382 -0.00271 2.91529 R49 2.07406 -0.00057 -0.00074 -0.00031 -0.00106 2.07301 R50 2.71352 0.00030 -0.00025 0.00027 0.00002 2.71355 R51 2.87217 0.00047 0.00024 0.00030 0.00054 2.87271 R52 2.94207 0.00001 0.00209 -0.00468 -0.00257 2.93950 R53 2.06682 -0.00065 -0.00105 0.00077 -0.00028 2.06654 R54 2.70863 0.00007 0.00081 -0.00058 0.00023 2.70886 R55 2.65266 -0.00074 -0.00025 -0.00131 -0.00156 2.65110 R56 2.90533 -0.00066 -0.00068 0.00107 0.00041 2.90573 R57 2.07633 -0.00048 -0.00062 0.00027 -0.00035 2.07598 R58 2.66851 0.00041 -0.00082 0.00203 0.00121 2.66972 R59 2.94649 -0.00020 -0.00343 0.00828 0.00484 2.95133 R60 2.06423 -0.00057 -0.00073 -0.00033 -0.00106 2.06317 R61 2.68900 -0.00020 0.00139 -0.00333 -0.00194 2.68706 R62 2.06579 -0.00037 -0.00092 0.00117 0.00025 2.06605 R63 2.70486 0.00049 0.00027 -0.00088 -0.00060 2.70426 R64 1.84137 0.00080 0.00071 -0.00054 0.00017 1.84155 R65 1.83570 0.00001 -0.00004 0.00024 0.00020 1.83590 R66 2.53795 0.00007 -0.00104 0.00254 0.00150 2.53945 R67 2.29018 -0.00160 -0.00032 -0.00096 -0.00128 2.28890 R68 2.72667 -0.00013 0.00037 -0.00115 -0.00078 2.72589 R69 2.06601 -0.00035 -0.00053 0.00015 -0.00038 2.06563 R70 2.06539 -0.00040 -0.00060 0.00033 -0.00027 2.06512 R71 2.06058 -0.00050 -0.00069 0.00023 -0.00046 2.06012 R72 2.91452 0.00135 0.00151 -0.00112 0.00038 2.91491 R73 2.07361 -0.00054 -0.00090 0.00054 -0.00036 2.07325 R74 2.70055 0.00023 0.00013 0.00019 0.00031 2.70086 R75 2.91767 0.00228 0.00172 0.00091 0.00263 2.92030 R76 2.93183 -0.00022 -0.00007 0.00021 0.00013 2.93196 R77 2.07201 -0.00038 -0.00061 0.00027 -0.00034 2.07167 R78 2.75014 -0.00031 0.00040 0.00064 0.00105 2.75119 R79 2.59586 -0.00074 -0.00044 -0.00263 -0.00308 2.59279 R80 2.91244 -0.00010 -0.00033 0.00039 0.00005 2.91249 R81 2.07245 -0.00049 -0.00068 -0.00034 -0.00102 2.07143 R82 2.70690 0.00040 0.00020 0.00198 0.00218 2.70908 R83 2.90698 0.00018 0.00020 -0.00099 -0.00078 2.90620 R84 2.07223 -0.00053 -0.00078 0.00009 -0.00070 2.07153 R85 2.66636 0.00018 0.00012 0.00089 0.00101 2.66737 R86 2.07127 -0.00045 -0.00061 0.00006 -0.00055 2.07072 R87 1.84899 0.00014 0.00020 0.00046 0.00066 1.84965 R88 1.82884 -0.00008 0.00019 -0.00116 -0.00097 1.82788 R89 1.84619 0.00050 0.00001 0.00068 0.00069 1.84688 R90 2.52967 -0.00130 -0.00121 0.00084 -0.00037 2.52929 R91 2.29004 -0.00082 -0.00032 -0.00019 -0.00051 2.28953 R92 1.85922 -0.00033 0.00002 -0.00032 -0.00030 1.85893 A1 2.17430 -0.00099 -0.00099 0.00005 -0.00163 2.17267 A2 2.11615 -0.00086 0.00076 -0.00266 -0.00156 2.11459 A3 1.99228 0.00185 0.00015 0.00282 0.00331 1.99559 A4 1.89763 -0.00010 0.00142 -0.00550 -0.00397 1.89366 A5 1.96153 0.00109 -0.00144 -0.00352 -0.00568 1.95584 A6 1.97107 -0.00441 -0.00236 0.01419 0.01212 1.98320 A7 1.88649 -0.00006 -0.00190 0.00657 0.00480 1.89129 A8 1.84456 0.00206 0.00160 -0.00623 -0.00471 1.83985 A9 1.89717 0.00162 0.00282 -0.00582 -0.00265 1.89452 A10 1.89803 -0.00113 -0.00308 0.00329 -0.00041 1.89762 A11 1.86944 0.00039 -0.00131 -0.00063 -0.00176 1.86767 A12 1.96176 0.00046 0.00288 0.00335 0.00637 1.96813 A13 1.89180 -0.00006 0.00253 -0.00835 -0.00562 1.88618 A14 1.88507 0.00148 0.00017 0.00021 0.00053 1.88560 A15 1.95607 -0.00120 -0.00123 0.00174 0.00039 1.95646 A16 1.91861 0.00099 -0.00197 0.00993 0.00744 1.92605 A17 1.88737 -0.00061 0.00453 -0.01296 -0.00821 1.87916 A18 1.85406 -0.00071 -0.00178 0.00263 0.00094 1.85500 A19 1.92139 0.00008 0.00099 -0.00544 -0.00425 1.91714 A20 1.95976 -0.00031 -0.00011 0.00203 0.00201 1.96178 A21 1.92027 0.00052 -0.00159 0.00356 0.00188 1.92215 A22 2.11430 0.00022 -0.00292 0.01187 0.00830 2.12260 A23 2.05872 -0.00009 0.00000 -0.00310 -0.00278 2.05594 A24 2.10939 -0.00012 0.00280 -0.00852 -0.00539 2.10400 A25 2.05457 -0.00041 0.00283 -0.01905 -0.01735 2.03722 A26 2.11532 0.00035 0.00230 -0.00321 -0.00091 2.11442 A27 1.85754 0.00052 0.00384 0.00056 0.00440 1.86194 A28 1.87714 -0.00003 -0.00012 0.00024 0.00012 1.87726 A29 2.07875 0.00280 0.00151 -0.00262 -0.00116 2.07758 A30 2.11080 -0.00137 -0.00050 -0.00057 -0.00112 2.10968 A31 2.09360 -0.00144 -0.00181 0.00304 0.00118 2.09478 A32 2.14549 0.00237 0.00163 -0.00464 -0.00301 2.14248 A33 1.83370 -0.00062 -0.00078 0.00109 0.00030 1.83400 A34 1.94370 0.00008 -0.00059 0.00231 0.00172 1.94542 A35 1.94607 0.00045 0.00156 -0.00243 -0.00087 1.94520 A36 1.90524 0.00001 0.00036 -0.00199 -0.00163 1.90361 A37 1.92302 0.00010 -0.00022 0.00081 0.00059 1.92361 A38 1.91066 -0.00004 -0.00035 0.00023 -0.00013 1.91054 A39 1.90404 -0.00010 -0.00037 -0.00086 -0.00124 1.90280 A40 1.90394 -0.00108 -0.00075 -0.00346 -0.00441 1.89954 A41 1.94373 0.00132 -0.00181 0.00795 0.00628 1.95002 A42 1.91007 0.00046 0.00099 0.00107 0.00210 1.91218 A43 1.85175 -0.00057 -0.00202 0.00306 0.00101 1.85276 A44 1.94918 -0.00001 0.00390 -0.00753 -0.00356 1.94563 A45 1.94087 -0.00005 0.00154 -0.00367 -0.00209 1.93879 A46 1.96320 0.00070 -0.00037 0.00489 0.00434 1.96754 A47 1.85699 -0.00023 -0.00046 -0.00196 -0.00238 1.85461 A48 1.83122 -0.00008 -0.00007 0.00166 0.00164 1.83286 A49 1.91616 0.00036 0.00119 -0.00369 -0.00254 1.91362 A50 1.95683 -0.00070 -0.00174 0.00255 0.00087 1.95769 A51 1.90998 -0.00046 -0.00079 0.00257 0.00164 1.91162 A52 1.88791 0.00032 0.00210 -0.00546 -0.00329 1.88463 A53 1.96565 -0.00041 -0.00051 -0.00454 -0.00515 1.96050 A54 1.89697 0.00001 -0.00165 0.00864 0.00704 1.90401 A55 1.87169 0.00056 0.00294 -0.01832 -0.01536 1.85633 A56 1.93066 -0.00003 -0.00219 0.01765 0.01548 1.94613 A57 1.94461 -0.00073 0.00159 -0.00214 -0.00075 1.94386 A58 1.89592 0.00005 0.00016 0.00066 0.00084 1.89676 A59 1.90107 0.00259 0.00166 -0.00114 0.00063 1.90170 A60 1.91262 0.00024 0.00057 -0.00362 -0.00294 1.90968 A61 1.95052 -0.00109 -0.00005 -0.00218 -0.00221 1.94831 A62 1.85630 -0.00103 -0.00420 0.00901 0.00476 1.86106 A63 1.86041 -0.00055 -0.00181 -0.00199 -0.00373 1.85668 A64 1.94017 -0.00142 -0.00008 -0.00671 -0.00669 1.93348 A65 1.92721 0.00132 0.00156 0.00028 0.00179 1.92900 A66 1.90435 0.00159 -0.00045 0.00204 0.00125 1.90560 A67 1.90865 0.00022 0.00137 0.00301 0.00449 1.91315 A68 1.92178 -0.00111 -0.00061 0.00338 0.00283 1.92461 A69 1.95558 0.00012 -0.00068 0.00149 0.00067 1.95625 A70 2.02445 -0.00063 0.00034 -0.00266 -0.00232 2.02213 A71 1.85383 0.00033 0.00183 -0.01020 -0.00837 1.84546 A72 1.86522 0.00020 0.00063 -0.00177 -0.00113 1.86409 A73 1.98302 0.00015 0.00130 -0.00104 -0.00009 1.98294 A74 2.12934 -0.00023 -0.00292 0.00619 0.00293 2.13227 A75 2.16913 0.00014 0.00203 -0.00290 -0.00121 2.16792 A76 2.01048 -0.00036 -0.00008 -0.00145 -0.00153 2.00896 A77 1.92325 0.00029 -0.00007 0.00127 0.00120 1.92445 A78 1.83783 0.00017 0.00059 -0.00082 -0.00022 1.83761 A79 1.92784 -0.00003 0.00028 -0.00081 -0.00053 1.92731 A80 1.93322 -0.00018 -0.00016 -0.00028 -0.00044 1.93278 A81 1.90597 -0.00015 -0.00030 0.00005 -0.00025 1.90572 A82 1.93519 -0.00009 -0.00031 0.00057 0.00026 1.93545 A83 1.88261 -0.00010 -0.00087 0.00037 -0.00049 1.88212 A84 1.91259 -0.00019 -0.00021 -0.00152 -0.00178 1.91081 A85 1.95551 0.00034 0.00118 -0.00511 -0.00389 1.95162 A86 1.90135 0.00014 0.00013 0.00178 0.00192 1.90328 A87 1.86199 -0.00019 -0.00177 0.00463 0.00285 1.86484 A88 1.94735 0.00001 0.00140 0.00020 0.00160 1.94895 A89 1.93841 0.00012 0.00069 0.00000 0.00069 1.93910 A90 1.95076 -0.00019 -0.00046 0.00154 0.00106 1.95182 A91 1.90192 -0.00054 0.00154 -0.00759 -0.00605 1.89588 A92 1.82129 0.00016 -0.00080 0.00352 0.00271 1.82400 A93 1.93505 -0.00009 -0.00151 0.00223 0.00072 1.93578 A94 1.91575 0.00059 0.00039 0.00091 0.00130 1.91705 A95 1.90216 0.00021 -0.00212 0.00675 0.00463 1.90679 A96 1.87706 -0.00006 -0.00019 0.00014 -0.00004 1.87703 A97 1.96145 0.00008 0.00133 -0.00380 -0.00248 1.95897 A98 1.89601 -0.00027 -0.00042 -0.00027 -0.00068 1.89533 A99 1.88786 -0.00013 0.00001 -0.00028 -0.00028 1.88758 A100 1.93818 0.00016 0.00126 -0.00225 -0.00100 1.93718 A101 1.92583 -0.00015 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-0.45635 -0.00008 -0.00208 -0.01520 -0.01728 -0.47363 D190 -2.55155 0.00036 -0.00013 -0.01843 -0.01856 -2.57011 D191 -0.52788 -0.00031 -0.00668 -0.01431 -0.02099 -0.54887 D192 -2.64392 -0.00058 -0.00593 -0.01271 -0.01864 -2.66255 D193 1.54406 -0.00013 -0.00397 -0.01594 -0.01991 1.52415 D194 -0.64611 -0.00030 -0.00108 0.01483 0.01374 -0.63237 D195 -2.70940 0.00033 0.00085 0.01603 0.01688 -2.69252 D196 1.56923 0.00081 0.00353 0.01042 0.01395 1.58318 D197 2.44237 0.00085 0.00472 0.02556 0.03023 2.47260 D198 -0.66973 -0.00181 -0.02092 -0.07230 -0.09323 -0.76295 D199 -1.76552 0.00115 0.00536 0.02554 0.03087 -1.73465 D200 1.40557 -0.00151 -0.02029 -0.07232 -0.09259 1.31298 D201 0.22061 0.00084 0.00272 0.02829 0.03102 0.25163 D202 -2.89149 -0.00182 -0.02293 -0.06956 -0.09244 -2.98393 D203 1.56043 0.00001 0.00192 -0.02650 -0.02459 1.53584 D204 -0.53787 -0.00002 0.00203 -0.02783 -0.02580 -0.56367 D205 -2.63109 0.00000 0.00065 -0.02335 -0.02271 -2.65380 D206 -0.52462 -0.00026 0.00140 -0.02367 -0.02227 -0.54689 D207 -2.62292 -0.00028 0.00151 -0.02499 -0.02348 -2.64640 D208 1.56705 -0.00027 0.00013 -0.02052 -0.02039 1.54666 D209 -2.60918 -0.00001 0.00313 -0.02595 -0.02282 -2.63200 D210 1.57570 -0.00003 0.00325 -0.02727 -0.02402 1.55168 D211 -0.51751 -0.00002 0.00186 -0.02280 -0.02094 -0.53845 D212 1.17877 0.00066 0.00198 0.00530 0.00723 1.18600 D213 -0.93232 0.00018 0.00092 0.00780 0.00870 -0.92362 D214 -2.97659 0.00007 0.00037 0.00511 0.00545 -2.97114 D215 0.66147 -0.00036 -0.00130 -0.03446 -0.03578 0.62569 D216 2.80107 -0.00011 0.00032 -0.03515 -0.03484 2.76623 D217 -1.43587 0.00008 0.00081 -0.03418 -0.03335 -1.46922 D218 -0.51892 0.00002 -0.00435 0.02267 0.01831 -0.50061 D219 1.52737 -0.00008 -0.00521 0.02328 0.01806 1.54543 D220 -2.73043 -0.00034 -0.00522 0.02243 0.01720 -2.71323 D221 1.57175 0.00015 -0.00354 0.02098 0.01743 1.58918 D222 -2.66515 0.00005 -0.00439 0.02159 0.01718 -2.64796 D223 -0.63976 -0.00021 -0.00441 0.02074 0.01632 -0.62344 D224 -2.61309 0.00015 -0.00431 0.02641 0.02210 -2.59099 D225 -0.56680 0.00005 -0.00517 0.02702 0.02185 -0.54495 D226 1.45858 -0.00021 -0.00518 0.02617 0.02099 1.47958 D227 1.89918 0.00043 -0.01091 0.11863 0.10776 2.00694 D228 -2.25438 0.00049 -0.01183 0.11793 0.10607 -2.14831 D229 -0.17094 0.00041 -0.01298 0.12502 0.11204 -0.05890 D230 -1.05591 0.00026 0.00489 0.00029 0.00516 -1.05075 D231 1.03387 0.00013 0.00508 -0.00297 0.00208 1.03595 D232 3.12841 -0.00018 0.00344 0.00017 0.00359 3.13200 D233 -3.08909 0.00035 0.00551 0.00124 0.00676 -3.08234 D234 -0.99932 0.00022 0.00571 -0.00202 0.00368 -0.99564 D235 1.09522 -0.00009 0.00407 0.00111 0.00518 1.10041 D236 1.15864 0.00055 0.00512 0.00204 0.00715 1.16580 D237 -3.03476 0.00041 0.00531 -0.00122 0.00407 -3.03069 D238 -0.94023 0.00011 0.00367 0.00191 0.00558 -0.93464 D239 1.05079 0.00033 -0.00351 0.01821 0.01469 1.06548 D240 -1.14615 0.00013 -0.00317 0.01696 0.01381 -1.13235 D241 3.08254 0.00020 -0.00341 0.01678 0.01337 3.09590 D242 0.00920 -0.00140 -0.01411 -0.04763 -0.06163 -0.05243 D243 3.12156 0.00129 0.01127 0.04937 0.06053 -3.10109 Item Value Threshold Converged? Maximum Force 0.005213 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.641222 0.001800 NO RMS Displacement 0.096886 0.001200 NO Predicted change in Energy=-1.366308D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:48:38 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.522293 0.158642 0.855239 2 6 0 -5.948310 0.158068 -0.923466 3 6 0 -6.636988 1.424272 -1.463317 4 6 0 -8.150875 1.281852 -1.269200 5 6 0 -8.455059 0.770857 0.110619 6 1 0 -6.433898 1.465301 -2.543524 7 1 0 -8.599541 2.275287 -1.406314 8 1 0 -9.435294 0.920563 0.550361 9 1 0 -6.310659 -0.706164 -1.495213 10 8 0 -6.237289 -0.062260 0.455028 11 8 0 -4.545464 0.159855 -1.093985 12 8 0 -6.219833 2.597929 -0.799731 13 1 0 -5.332598 2.818706 -1.150189 14 8 0 -8.607421 0.385473 -2.299297 15 1 0 -9.469939 0.037634 -2.023403 16 6 0 -7.827250 -0.314046 2.252440 17 8 0 -7.112328 -1.336097 2.769100 18 8 0 -8.662981 0.243492 2.928576 19 6 0 -6.526595 -2.370474 1.951839 20 1 0 -6.576871 -3.276571 2.560744 21 1 0 -7.098258 -2.525771 1.032054 22 1 0 -5.489929 -2.141794 1.701272 23 6 0 -2.418892 -0.345908 -0.149936 24 6 0 -0.896377 1.358448 -0.742179 25 6 0 -1.768597 2.246250 0.180064 26 6 0 -3.248050 2.046428 -0.166359 27 6 0 -3.669410 0.543738 -0.026553 28 1 0 -1.886692 -0.348725 0.807847 29 1 0 -1.495040 3.296552 -0.001696 30 1 0 -3.851445 2.657396 0.509803 31 1 0 -4.145211 0.373607 0.937528 32 1 0 -0.632009 1.887970 -1.663616 33 8 0 -1.567570 0.191355 -1.170418 34 8 0 0.276925 1.061323 -0.011455 35 8 0 -1.628716 1.901823 1.549279 36 1 0 -0.679374 1.734900 1.683833 37 8 0 -3.487238 2.541097 -1.489640 38 1 0 -3.452916 1.774027 -2.087151 39 6 0 -2.784217 -1.793929 -0.435159 40 8 0 -2.105447 -2.327011 -1.461356 41 8 0 -3.606989 -2.394695 0.224320 42 6 0 -2.414096 -3.703948 -1.748557 43 1 0 -3.468303 -3.807228 -2.018769 44 1 0 -1.772277 -3.973419 -2.587634 45 1 0 -2.202923 -4.331642 -0.878946 46 6 0 2.664855 0.912774 -0.324022 47 6 0 3.593426 -1.090646 0.527723 48 6 0 2.636170 -1.800525 -0.471960 49 6 0 1.235214 -1.176240 -0.362627 50 6 0 1.287081 0.343105 -0.720455 51 1 0 3.356720 0.727693 -1.154957 52 1 0 2.572999 -2.856786 -0.176737 53 1 0 0.559546 -1.682076 -1.055154 54 1 0 1.146548 0.473008 -1.796879 55 1 0 3.615135 -1.611184 1.489209 56 8 0 3.145341 0.233230 0.846148 57 8 0 4.874706 -1.035714 -0.040994 58 8 0 3.071073 -1.674178 -1.810161 59 1 0 3.913146 -2.159753 -1.879375 60 8 0 0.704122 -1.407884 0.935899 61 1 0 1.136432 -0.782446 1.540697 62 6 0 2.615915 2.418183 -0.118432 63 8 0 3.212107 2.818279 1.017494 64 8 0 2.151353 3.165328 -0.950921 65 6 0 3.207004 4.242805 1.244301 66 1 0 3.731770 4.760336 0.437072 67 1 0 2.179957 4.612451 1.297011 68 1 0 3.717825 4.384546 2.196899 69 6 0 7.131061 -1.881800 -0.095613 70 6 0 7.431923 0.428872 -0.728679 71 6 0 6.900740 0.997737 0.613512 72 6 0 6.460716 -0.120447 1.578611 73 6 0 5.988027 -1.358433 0.798183 74 1 0 7.720673 -2.600693 0.486804 75 1 0 6.041947 1.643168 0.395691 76 1 0 7.348150 -0.403342 2.156624 77 1 0 5.690028 -2.142143 1.503679 78 1 0 6.614267 0.287990 -1.445212 79 8 0 8.055990 -0.863225 -0.482557 80 8 0 8.369814 1.252798 -1.297899 81 1 0 8.868377 1.621701 -0.540681 82 8 0 7.949881 1.753802 1.232242 83 1 0 7.683566 2.682870 1.271264 84 8 0 5.504336 0.317001 2.520071 85 1 0 4.709964 0.618495 2.037122 86 6 0 6.615399 -2.624797 -1.348680 87 8 0 7.343833 -2.384923 -2.445618 88 8 0 5.706874 -3.426084 -1.328323 89 1 0 8.032230 -1.730087 -2.190732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1351827 0.0223110 0.0211667 Leave Link 202 at Sat Mar 29 10:48:38 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 7758.9546306400 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:48:38 2014, MaxMem= 1048576000 cpu: 0.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 693 700 724 724 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:48:41 2014, MaxMem= 1048576000 cpu: 21.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:48:41 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.003272 -0.002555 -0.007053 Rot= 0.999999 -0.001468 -0.000123 -0.000071 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= -2856.86130529115 Leave Link 401 at Sat Mar 29 10:48:47 2014, MaxMem= 1048576000 cpu: 46.0 (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= -2856.92368017982 DIIS: error= 2.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92368017982 IErMin= 1 ErrMin= 2.36D-03 ErrMax= 2.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-02 BMatP= 2.24D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.353 Goal= None Shift= 0.000 GapD= 1.353 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.32D-04 MaxDP=2.93D-02 OVMax= 2.52D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.32D-04 CP: 1.00D+00 E= -2856.96436058670 Delta-E= -0.040680406879 Rises=F Damp=F DIIS: error= 5.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96436058670 IErMin= 2 ErrMin= 5.96D-04 ErrMax= 5.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-04 BMatP= 2.24D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: -0.453D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.450D-01 0.105D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=7.07D-05 MaxDP=5.65D-03 DE=-4.07D-02 OVMax= 6.66D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.77D-05 CP: 9.99D-01 1.06D+00 E= -2856.96414910854 Delta-E= 0.000211478160 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96436058670 IErMin= 2 ErrMin= 5.96D-04 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 5.47D-04 IDIUse=3 WtCom= 2.16D-01 WtEn= 7.84D-01 Coeff-Com: -0.479D-01 0.659D+00 0.389D+00 Coeff-En: 0.000D+00 0.581D+00 0.419D+00 Coeff: -0.104D-01 0.597D+00 0.413D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=4.71D-03 DE= 2.11D-04 OVMax= 5.22D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.20D-05 CP: 9.99D-01 1.08D+00 4.25D-01 E= -2856.96499343939 Delta-E= -0.000844330845 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96499343939 IErMin= 4 ErrMin= 4.30D-04 ErrMax= 4.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 5.47D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: -0.195D-01 0.212D+00 0.262D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.830D-01 0.917D+00 Coeff: -0.194D-01 0.211D+00 0.261D+00 0.547D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.61D-03 DE=-8.44D-04 OVMax= 1.89D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.95D-06 CP: 9.99D-01 1.08D+00 5.09D-01 6.61D-01 E= -2856.96507625178 Delta-E= -0.000082812387 Rises=F Damp=F DIIS: error= 8.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96507625178 IErMin= 5 ErrMin= 8.27D-05 ErrMax= 8.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-02 0.532D-01 0.116D+00 0.340D+00 0.498D+00 Coeff: -0.630D-02 0.532D-01 0.116D+00 0.340D+00 0.498D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=3.69D-04 DE=-8.28D-05 OVMax= 4.61D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96484478543 Delta-E= 0.000231466343 Rises=F Damp=F DIIS: error= 8.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96484478543 IErMin= 1 ErrMin= 8.51D-05 ErrMax= 8.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=3.69D-04 DE= 2.31D-04 OVMax= 3.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.96485015345 Delta-E= -0.000005368020 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96485015345 IErMin= 2 ErrMin= 4.16D-05 ErrMax= 4.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D+00 0.735D+00 Coeff: 0.265D+00 0.735D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=2.88D-04 DE=-5.37D-06 OVMax= 4.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 9.97D-01 E= -2856.96484929670 Delta-E= 0.000000856753 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96485015345 IErMin= 2 ErrMin= 4.16D-05 ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02 0.554D+00 0.444D+00 Coeff: 0.117D-02 0.554D+00 0.444D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.06D-04 DE= 8.57D-07 OVMax= 2.92D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.16D-07 CP: 1.00D+00 1.01D+00 4.49D-01 E= -2856.96485167639 Delta-E= -0.000002379691 Rises=F Damp=F DIIS: error= 9.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96485167639 IErMin= 4 ErrMin= 9.51D-06 ErrMax= 9.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-08 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.337D+00 0.283D+00 0.385D+00 Coeff: -0.488D-02 0.337D+00 0.283D+00 0.385D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=3.67D-05 DE=-2.38D-06 OVMax= 4.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.01D+00 4.57D-01 5.08D-01 E= -2856.96485173170 Delta-E= -0.000000055308 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96485173170 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 7.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.133D+00 0.113D+00 0.199D+00 0.558D+00 Coeff: -0.256D-02 0.133D+00 0.113D+00 0.199D+00 0.558D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.51D-08 MaxDP=4.37D-06 DE=-5.53D-08 OVMax= 5.60D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 1.00D+00 1.01D+00 4.58D-01 5.02D-01 7.31D-01 E= -2856.96485173329 Delta-E= -0.000000001595 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96485173329 IErMin= 6 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-03 0.360D-01 0.309D-01 0.635D-01 0.264D+00 0.606D+00 Coeff: -0.829D-03 0.360D-01 0.309D-01 0.635D-01 0.264D+00 0.606D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.42D-06 DE=-1.60D-09 OVMax= 3.87D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.01D+00 4.58D-01 5.09D-01 7.70D-01 CP: 8.46D-01 E= -2856.96485173358 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96485173358 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-04-0.171D-02-0.125D-02 0.368D-02 0.656D-01 0.390D+00 Coeff-Com: 0.543D+00 Coeff: -0.496D-04-0.171D-02-0.125D-02 0.368D-02 0.656D-01 0.390D+00 Coeff: 0.543D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.49D-09 MaxDP=9.75D-07 DE=-2.91D-10 OVMax= 2.13D-06 SCF Done: E(RB3LYP) = -2856.96485173 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0087 KE= 2.832453485174D+03 PE=-2.221051387379D+04 EE= 8.762140906243D+03 Leave Link 502 at Sat Mar 29 10:52:02 2014, MaxMem= 1048576000 cpu: 1547.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:52:02 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:52:02 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:52:58 2014, MaxMem= 1048576000 cpu: 446.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.85998277D+00 2.52872904D-01-4.92619037D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427530 -0.000680612 0.000175164 2 6 0.000224459 -0.000248971 -0.000269177 3 6 0.000982686 0.000006561 0.000468045 4 6 -0.000615954 -0.000731419 -0.000341459 5 6 0.000063415 0.000132444 -0.000233676 6 1 -0.000128451 0.000171655 0.000251169 7 1 0.000432096 0.000119522 0.000107583 8 1 -0.000053145 -0.000228716 -0.000289398 9 1 -0.000610607 0.000573621 0.000276141 10 8 -0.000450901 0.000051406 -0.000880210 11 8 -0.000303061 0.000347470 -0.000522086 12 8 0.000979657 -0.000290352 -0.000854733 13 1 -0.000148518 -0.000157186 -0.000559856 14 8 0.000472270 0.000369338 0.000805062 15 1 -0.000005842 -0.000048261 -0.000083501 16 6 0.002626176 0.001407653 0.002438604 17 8 -0.002443336 0.000239730 -0.000735245 18 8 -0.000000749 -0.001040744 -0.000827285 19 6 0.001285787 -0.000445905 -0.000021976 20 1 -0.000122180 0.000358862 -0.000037341 21 1 -0.000157378 0.000170707 0.000158064 22 1 -0.000948910 0.000094348 0.000243695 23 6 0.001562880 -0.000669909 0.000148235 24 6 0.000127491 -0.000505173 -0.000565277 25 6 -0.001198170 -0.000262324 -0.001016074 26 6 -0.000057622 0.000257488 -0.001497588 27 6 0.000766412 -0.000457361 0.001149762 28 1 -0.000466344 -0.000150994 -0.000620360 29 1 -0.000323802 -0.000692291 0.001130550 30 1 0.000274656 -0.000380072 -0.000028074 31 1 0.000149829 0.000082588 -0.000725979 32 1 -0.000187384 -0.000151312 0.000349142 33 8 -0.000082269 0.000029588 0.000934464 34 8 0.000462446 0.000493553 0.000809723 35 8 0.003278495 0.001994139 0.000515521 36 1 -0.001114032 -0.000584191 0.000749412 37 8 -0.000971828 0.000823928 0.000821376 38 1 -0.000873738 -0.000533260 0.000237800 39 6 -0.002545838 0.000431194 -0.003429928 40 8 0.000079789 0.000129033 0.001563419 41 8 0.002104327 -0.000489401 0.000680259 42 6 0.000040649 0.000183777 -0.000037120 43 1 0.000210713 -0.000045345 0.000073156 44 1 -0.000214783 -0.000128618 0.000227452 45 1 -0.000000075 -0.000009910 -0.000292091 46 6 -0.001565737 -0.000451037 0.000324153 47 6 -0.000770322 0.000526583 -0.000263005 48 6 -0.000402883 -0.000141746 0.000271623 49 6 -0.000689152 -0.001220117 -0.001020334 50 6 -0.000131989 -0.000209245 -0.000220755 51 1 -0.000041467 0.000427387 0.000506360 52 1 -0.000363173 0.000346349 -0.000037071 53 1 0.000208756 0.000436248 0.000344999 54 1 0.000263257 0.000168181 -0.000031768 55 1 0.000348403 0.000482750 -0.000345460 56 8 -0.000117484 -0.001419648 0.000603018 57 8 0.000294016 -0.000991142 0.000006865 58 8 -0.000535250 0.000052624 -0.000602398 59 1 -0.000077047 -0.000115177 -0.000109195 60 8 0.000817528 0.000229602 0.000312950 61 1 -0.000660612 0.000429818 -0.000149094 62 6 0.004223376 0.001473659 -0.003130387 63 8 -0.000946194 -0.000192370 0.000751403 64 8 -0.001347891 -0.000692153 0.001514240 65 6 -0.000083301 -0.000054613 -0.000009565 66 1 -0.000116945 -0.000128945 0.000111532 67 1 0.000283606 0.000099758 0.000034578 68 1 -0.000214679 0.000086706 -0.000228155 69 6 -0.001547849 0.002237150 -0.000081540 70 6 -0.000031043 -0.000158307 0.000243472 71 6 -0.000256118 -0.000322369 -0.000084449 72 6 -0.000215490 -0.000659069 -0.000071938 73 6 0.000617880 0.000378896 0.001213145 74 1 -0.000468664 -0.000084284 -0.000973948 75 1 0.000271340 0.000075362 -0.000013994 76 1 -0.000332932 0.000038502 -0.000207741 77 1 0.000284733 0.000035905 -0.000244822 78 1 0.000129730 -0.000016834 0.000337599 79 8 0.000076304 0.000796886 0.000248389 80 8 -0.000004358 0.000164114 0.000208675 81 1 0.000414991 0.000102185 0.000011869 82 8 0.000715969 0.000134489 -0.001535248 83 1 -0.000444849 -0.000038253 0.000790648 84 8 0.000101421 0.000386110 0.000480376 85 1 -0.000003265 0.000427988 -0.000146316 86 6 0.006287134 -0.007746582 0.001178513 87 8 -0.001803626 0.001802008 -0.000301341 88 8 -0.002596493 0.003563104 -0.000415497 89 1 -0.000241420 0.000203252 0.000284247 ------------------------------------------------------------------- Cartesian Forces: Max 0.007746582 RMS 0.001050564 Leave Link 716 at Sat Mar 29 10:52:58 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004486647 RMS 0.000713733 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 = .71373D-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= -5.72D-04 DEPred=-1.37D-03 R= 4.19D-01 Trust test= 4.19D-01 RLast= 6.76D-01 DXMaxT set to 1.71D+00 ITU= 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00191 0.00326 0.00337 0.00395 0.00474 Eigenvalues --- 0.00506 0.00517 0.00523 0.00554 0.00647 Eigenvalues --- 0.00691 0.01022 0.01041 0.01160 0.01163 Eigenvalues --- 0.01276 0.01289 0.01310 0.01333 0.01355 Eigenvalues --- 0.01367 0.01375 0.01437 0.01461 0.01480 Eigenvalues --- 0.01488 0.01491 0.01508 0.01520 0.01555 Eigenvalues --- 0.01599 0.01679 0.01711 0.01880 0.02071 Eigenvalues --- 0.02154 0.02171 0.02205 0.02264 0.02348 Eigenvalues --- 0.02471 0.02910 0.03033 0.03108 0.03244 Eigenvalues --- 0.03661 0.03686 0.03785 0.04156 0.04347 Eigenvalues --- 0.04465 0.04498 0.04632 0.04655 0.04719 Eigenvalues --- 0.04744 0.04810 0.04842 0.04851 0.04875 Eigenvalues --- 0.04908 0.04975 0.05069 0.05178 0.05202 Eigenvalues --- 0.05294 0.05349 0.05493 0.05663 0.05738 Eigenvalues --- 0.05810 0.05929 0.05958 0.06075 0.06141 Eigenvalues --- 0.06346 0.06564 0.06606 0.06632 0.06760 Eigenvalues --- 0.06791 0.06833 0.06875 0.06971 0.07027 Eigenvalues --- 0.07139 0.07383 0.07489 0.07550 0.07597 Eigenvalues --- 0.07970 0.08242 0.08376 0.08605 0.09231 Eigenvalues --- 0.09434 0.09652 0.10073 0.10132 0.10243 Eigenvalues --- 0.10244 0.10682 0.10691 0.10694 0.10702 Eigenvalues --- 0.11476 0.11649 0.11944 0.12229 0.12577 Eigenvalues --- 0.13363 0.15260 0.15310 0.15590 0.15725 Eigenvalues --- 0.15841 0.15936 0.15970 0.15991 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16012 Eigenvalues --- 0.16030 0.16121 0.16179 0.16314 0.16515 Eigenvalues --- 0.16981 0.17167 0.17462 0.17623 0.18341 Eigenvalues --- 0.18829 0.19110 0.19460 0.19632 0.20045 Eigenvalues --- 0.20219 0.20577 0.20707 0.21224 0.21321 Eigenvalues --- 0.21651 0.22600 0.22839 0.23856 0.24696 Eigenvalues --- 0.24930 0.24979 0.24985 0.24992 0.24999 Eigenvalues --- 0.25044 0.25080 0.25184 0.25360 0.25664 Eigenvalues --- 0.26052 0.26161 0.26258 0.26401 0.26888 Eigenvalues --- 0.26989 0.27044 0.27433 0.27559 0.27773 Eigenvalues --- 0.27826 0.27986 0.28333 0.28430 0.29951 Eigenvalues --- 0.30096 0.30325 0.30440 0.30499 0.30514 Eigenvalues --- 0.30566 0.30638 0.30699 0.30752 0.30792 Eigenvalues --- 0.30836 0.30887 0.30990 0.30998 0.31059 Eigenvalues --- 0.31109 0.31133 0.31210 0.31358 0.31535 Eigenvalues --- 0.31586 0.31690 0.31778 0.31842 0.31904 Eigenvalues --- 0.31935 0.31940 0.31947 0.31974 0.32425 Eigenvalues --- 0.32643 0.33564 0.33840 0.37045 0.38209 Eigenvalues --- 0.38507 0.38873 0.40437 0.40709 0.40805 Eigenvalues --- 0.40883 0.41024 0.41213 0.41407 0.41533 Eigenvalues --- 0.41700 0.41964 0.42536 0.42790 0.42861 Eigenvalues --- 0.43088 0.43395 0.43563 0.43631 0.44113 Eigenvalues --- 0.44641 0.45171 0.46156 0.46951 0.48595 Eigenvalues --- 0.50538 0.51947 0.52524 0.52815 0.53103 Eigenvalues --- 0.53195 0.53280 0.53381 0.53720 0.53756 Eigenvalues --- 0.53949 0.54131 0.54154 0.54434 0.54704 Eigenvalues --- 0.57335 0.72145 0.87324 0.89939 0.90088 Eigenvalues --- 0.90389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-7.23628328D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 5.98D-04 SmlDif= 1.00D-05 RMS Error= 0.2420161955D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.46624 0.11576 0.41800 Iteration 1 RMS(Cart)= 0.06432978 RMS(Int)= 0.00069349 Iteration 2 RMS(Cart)= 0.00189818 RMS(Int)= 0.00015617 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00015617 ITry= 1 IFail=0 DXMaxC= 2.90D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53485 0.00000 0.00084 -0.00050 0.00028 2.53513 R2 2.57738 0.00152 0.00044 0.00005 0.00039 2.57777 R3 2.84628 0.00083 -0.00148 0.00360 0.00212 2.84840 R4 2.90858 -0.00128 -0.00219 0.00117 -0.00103 2.90755 R5 2.07448 -0.00039 -0.00281 0.00088 -0.00193 2.07255 R6 2.69397 0.00082 0.00025 -0.00073 -0.00049 2.69348 R7 2.67051 0.00002 0.00393 -0.00437 -0.00044 2.67007 R8 2.89678 -0.00017 0.00116 -0.00343 -0.00214 2.89464 R9 2.07851 -0.00026 -0.00006 -0.00193 -0.00199 2.07652 R10 2.66702 -0.00079 -0.00526 0.00513 -0.00013 2.66689 R11 2.83934 -0.00043 0.00319 -0.00319 0.00004 2.83937 R12 2.07613 -0.00008 -0.00124 -0.00035 -0.00159 2.07455 R13 2.72083 -0.00086 0.00114 -0.00157 -0.00043 2.72040 R14 2.04985 -0.00010 -0.00106 0.00022 -0.00084 2.04901 R15 2.70848 0.00072 -0.00308 0.00365 0.00058 2.70905 R16 1.85034 0.00003 0.00206 -0.00136 0.00071 1.85104 R17 1.83318 0.00000 0.00008 0.00010 0.00018 1.83335 R18 2.55123 -0.00172 0.00091 -0.00387 -0.00296 2.54826 R19 2.28841 -0.00094 -0.00035 -0.00186 -0.00222 2.28619 R20 2.72601 -0.00029 -0.00136 0.00116 -0.00020 2.72582 R21 2.06517 -0.00031 -0.00082 -0.00095 -0.00177 2.06340 R22 2.06743 -0.00007 0.00000 -0.00132 -0.00133 2.06610 R23 2.06124 -0.00094 -0.00027 -0.00231 -0.00258 2.05866 R24 2.90950 0.00086 0.00066 -0.00115 -0.00045 2.90904 R25 2.07060 -0.00077 -0.00080 -0.00266 -0.00346 2.06714 R26 2.70883 -0.00072 0.00023 -0.00081 -0.00061 2.70822 R27 2.87312 0.00024 0.00090 0.00018 0.00108 2.87419 R28 2.92724 -0.00011 0.00148 -0.00284 -0.00136 2.92588 R29 2.06951 -0.00041 -0.00183 -0.00042 -0.00225 2.06726 R30 2.66980 0.00039 0.00700 -0.00894 -0.00194 2.66786 R31 2.67173 -0.00019 -0.00235 0.00202 -0.00034 2.67139 R32 2.89611 0.00065 0.00384 -0.00372 0.00009 2.89619 R33 2.07956 -0.00093 -0.00213 -0.00017 -0.00230 2.07726 R34 2.68111 0.00109 0.00087 0.00122 0.00209 2.68320 R35 2.96101 0.00014 -0.00237 0.00377 0.00142 2.96243 R36 2.06540 -0.00038 -0.00114 -0.00150 -0.00264 2.06276 R37 2.70764 -0.00057 0.00041 0.00043 0.00083 2.70848 R38 2.05693 -0.00072 -0.00112 -0.00172 -0.00284 2.05408 R39 2.69836 -0.00050 0.00216 -0.00401 -0.00184 2.69652 R40 1.83918 -0.00088 -0.00118 0.00074 -0.00045 1.83873 R41 1.83857 0.00024 -0.00023 0.00050 0.00027 1.83884 R42 2.53391 -0.00116 -0.00260 0.00129 -0.00130 2.53261 R43 2.29334 -0.00082 -0.00032 -0.00136 -0.00168 2.29166 R44 2.72127 0.00000 0.00071 -0.00063 0.00008 2.72135 R45 2.06580 -0.00022 -0.00040 -0.00088 -0.00128 2.06452 R46 2.06023 -0.00027 -0.00050 -0.00104 -0.00153 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-0.00017 -0.01720 0.02296 0.00576 1.48533 D227 2.00694 0.00045 -0.07015 0.11411 0.04393 2.05087 D228 -2.14831 0.00054 -0.07031 0.11561 0.04533 -2.10298 D229 -0.05890 0.00057 -0.07483 0.12056 0.04573 -0.01317 D230 -1.05075 0.00008 0.00290 -0.01862 -0.01571 -1.06645 D231 1.03595 -0.00022 0.00477 -0.01810 -0.01330 1.02265 D232 3.13200 -0.00025 0.00207 -0.01757 -0.01549 3.11651 D233 -3.08234 0.00014 0.00278 -0.01723 -0.01445 -3.09679 D234 -0.99564 -0.00016 0.00465 -0.01671 -0.01205 -1.00768 D235 1.10041 -0.00019 0.00195 -0.01618 -0.01423 1.08618 D236 1.16580 -0.00007 0.00211 -0.01571 -0.01360 1.15220 D237 -3.03069 -0.00037 0.00398 -0.01519 -0.01119 -3.04188 D238 -0.93464 -0.00040 0.00128 -0.01466 -0.01338 -0.94802 D239 1.06548 0.00001 -0.01190 0.01302 0.00112 1.06659 D240 -1.13235 -0.00038 -0.01104 0.00722 -0.00382 -1.13617 D241 3.09590 -0.00033 -0.01108 0.00858 -0.00250 3.09340 D242 -0.05243 0.00159 0.01656 0.03433 0.05093 -0.00150 D243 -3.10109 -0.00200 -0.01925 -0.04202 -0.06131 3.12078 Item Value Threshold Converged? Maximum Force 0.004487 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.290181 0.001800 NO RMS Displacement 0.064351 0.001200 NO Predicted change in Energy=-1.393130D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:52:59 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.531079 0.199438 0.875726 2 6 0 -5.938073 0.124324 -0.881132 3 6 0 -6.607076 1.376897 -1.473423 4 6 0 -8.123254 1.247959 -1.297572 5 6 0 -8.451735 0.781136 0.092313 6 1 0 -6.389465 1.375010 -2.550504 7 1 0 -8.561002 2.239840 -1.469962 8 1 0 -9.441091 0.938651 0.507095 9 1 0 -6.315596 -0.753821 -1.418892 10 8 0 -6.240355 -0.036134 0.502500 11 8 0 -4.535618 0.095707 -1.050561 12 8 0 -6.196750 2.575146 -0.850944 13 1 0 -5.304290 2.788516 -1.193683 14 8 0 -8.567357 0.323111 -2.307421 15 1 0 -9.433636 -0.016725 -2.033010 16 6 0 -7.860652 -0.220321 2.285393 17 8 0 -7.167809 -1.231779 2.846934 18 8 0 -8.707634 0.361198 2.924195 19 6 0 -6.583395 -2.298089 2.070999 20 1 0 -6.656154 -3.183396 2.705973 21 1 0 -7.142544 -2.472930 1.147871 22 1 0 -5.541532 -2.089886 1.830268 23 6 0 -2.380773 -0.374133 -0.158705 24 6 0 -0.911270 1.377352 -0.753518 25 6 0 -1.787281 2.239738 0.187842 26 6 0 -3.267752 1.999639 -0.127465 27 6 0 -3.647787 0.484590 0.005680 28 1 0 -1.831087 -0.382654 0.787000 29 1 0 -1.546710 3.296288 0.003025 30 1 0 -3.871516 2.586050 0.567591 31 1 0 -4.101571 0.293917 0.974821 32 1 0 -0.670779 1.919280 -1.672868 33 8 0 -1.562275 0.201222 -1.184806 34 8 0 0.276937 1.097962 -0.040440 35 8 0 -1.606734 1.900516 1.554740 36 1 0 -0.647323 1.797873 1.680254 37 8 0 -3.555987 2.498739 -1.439740 38 1 0 -3.544103 1.731954 -2.038713 39 6 0 -2.716796 -1.826207 -0.461826 40 8 0 -2.034766 -2.329757 -1.499811 41 8 0 -3.494388 -2.461790 0.217885 42 6 0 -2.298661 -3.715893 -1.787576 43 1 0 -3.352486 -3.857045 -2.038725 44 1 0 -1.664033 -3.960153 -2.638700 45 1 0 -2.049366 -4.338939 -0.925643 46 6 0 2.661949 0.938332 -0.356131 47 6 0 3.565495 -1.080413 0.480166 48 6 0 2.613457 -1.769021 -0.540473 49 6 0 1.215918 -1.138192 -0.434555 50 6 0 1.280684 0.387312 -0.764056 51 1 0 3.354720 0.750988 -1.184142 52 1 0 2.538354 -2.827826 -0.261089 53 1 0 0.543976 -1.626467 -1.141115 54 1 0 1.141528 0.539426 -1.837121 55 1 0 3.571365 -1.611815 1.434493 56 8 0 3.125381 0.242314 0.811211 57 8 0 4.856025 -1.031038 -0.066869 58 8 0 3.058866 -1.626541 -1.874002 59 1 0 3.897740 -2.117893 -1.944991 60 8 0 0.671456 -1.385856 0.855669 61 1 0 1.099223 -0.769891 1.473289 62 6 0 2.633076 2.444207 -0.143010 63 8 0 3.207325 2.829313 1.009142 64 8 0 2.158873 3.197903 -0.962583 65 6 0 3.192320 4.250811 1.254008 66 1 0 3.727992 4.780549 0.462920 67 1 0 2.163957 4.616324 1.293768 68 1 0 3.685622 4.383620 2.216077 69 6 0 7.102627 -1.903615 -0.095598 70 6 0 7.465663 0.408561 -0.689555 71 6 0 6.916761 0.970535 0.647411 72 6 0 6.427827 -0.148411 1.588114 73 6 0 5.953245 -1.372316 0.786304 74 1 0 7.664547 -2.643787 0.484879 75 1 0 6.080055 1.639633 0.419820 76 1 0 7.293193 -0.452872 2.186098 77 1 0 5.636490 -2.158969 1.478826 78 1 0 6.662493 0.293236 -1.425374 79 8 0 8.057584 -0.898684 -0.445567 80 8 0 8.432511 1.220783 -1.224429 81 1 0 8.916352 1.574384 -0.450041 82 8 0 7.971124 1.693443 1.297271 83 1 0 7.710265 2.621225 1.379496 84 8 0 5.456467 0.301658 2.508999 85 1 0 4.680865 0.625177 2.009400 86 6 0 6.595782 -2.618857 -1.370399 87 8 0 7.314768 -2.333266 -2.461217 88 8 0 5.631075 -3.350216 -1.392309 89 1 0 8.019312 -1.710259 -2.172724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1352776 0.0223355 0.0212135 Leave Link 202 at Sat Mar 29 10:52:59 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7763.0175436823 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:52:59 2014, MaxMem= 1048576000 cpu: 0.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 701 706 712 718 735 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:53:01 2014, MaxMem= 1048576000 cpu: 21.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:53:02 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000797 0.005208 -0.004155 Rot= 1.000000 0.000188 -0.000133 0.000258 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= -2856.86254761472 Leave Link 401 at Sat Mar 29 10:53:07 2014, MaxMem= 1048576000 cpu: 45.7 (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= -2856.94415139911 DIIS: error= 1.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94415139911 IErMin= 1 ErrMin= 1.68D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 1.19D-02 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= 1.355 Goal= None Shift= 0.000 GapD= 1.355 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.39D-04 MaxDP=2.30D-02 OVMax= 2.35D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.39D-04 CP: 1.00D+00 E= -2856.96523219268 Delta-E= -0.021080793567 Rises=F Damp=F DIIS: error= 4.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96523219268 IErMin= 2 ErrMin= 4.39D-04 ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 1.19D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-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= 0.199 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=5.22D-03 DE=-2.11D-02 OVMax= 5.51D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.47D-05 CP: 1.00D+00 1.06D+00 E= -2856.96507413100 Delta-E= 0.000158061675 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96523219268 IErMin= 2 ErrMin= 4.39D-04 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 2.33D-01 WtEn= 7.67D-01 Coeff-Com: -0.480D-01 0.669D+00 0.379D+00 Coeff-En: 0.000D+00 0.612D+00 0.388D+00 Coeff: -0.112D-01 0.625D+00 0.386D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=4.58D-03 DE= 1.58D-04 OVMax= 5.23D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 1.07D+00 3.83D-01 E= -2856.96554757109 Delta-E= -0.000473440086 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96554757109 IErMin= 4 ErrMin= 3.83D-04 ErrMax= 3.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: -0.176D-01 0.196D+00 0.230D+00 0.592D+00 Coeff-En: 0.000D+00 0.000D+00 0.348D-01 0.965D+00 Coeff: -0.175D-01 0.195D+00 0.229D+00 0.593D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.92D-06 MaxDP=1.19D-03 DE=-4.73D-04 OVMax= 1.54D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.57D-06 CP: 1.00D+00 1.08D+00 4.64D-01 7.07D-01 E= -2856.96557475534 Delta-E= -0.000027184251 Rises=F Damp=F DIIS: error= 9.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96557475534 IErMin= 5 ErrMin= 9.40D-05 ErrMax= 9.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-06 BMatP= 4.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-02 0.505D-01 0.105D+00 0.385D+00 0.465D+00 Coeff: -0.580D-02 0.505D-01 0.105D+00 0.385D+00 0.465D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=2.91D-04 DE=-2.72D-05 OVMax= 3.91D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96530867743 Delta-E= 0.000266077914 Rises=F Damp=F DIIS: error= 9.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96530867743 IErMin= 1 ErrMin= 9.00D-05 ErrMax= 9.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-06 BMatP= 6.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=2.91D-04 DE= 2.66D-04 OVMax= 3.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.96531458898 Delta-E= -0.000005911557 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96531458898 IErMin= 2 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-07 BMatP= 6.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00 0.887D+00 Coeff: 0.113D+00 0.887D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=2.21D-04 DE=-5.91D-06 OVMax= 5.24D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.01D+00 E= -2856.96531362993 Delta-E= 0.000000959057 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96531458898 IErMin= 2 ErrMin= 2.44D-05 ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 6.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-02 0.630D+00 0.374D+00 Coeff: -0.394D-02 0.630D+00 0.374D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.60D-04 DE= 9.59D-07 OVMax= 3.63D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.56D-07 CP: 1.00D+00 1.01D+00 3.72D-01 E= -2856.96531508843 Delta-E= -0.000001458500 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96531508843 IErMin= 4 ErrMin= 6.86D-06 ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 6.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-02 0.366D+00 0.232D+00 0.407D+00 Coeff: -0.515D-02 0.366D+00 0.232D+00 0.407D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=1.79D-05 DE=-1.46D-06 OVMax= 2.42D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.01D+00 3.88D-01 5.59D-01 E= -2856.96531511274 Delta-E= -0.000000024309 Rises=F Damp=F DIIS: error= 7.31D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96531511274 IErMin= 5 ErrMin= 7.31D-07 ErrMax= 7.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 3.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.143D+00 0.932D-01 0.221D+00 0.546D+00 Coeff: -0.240D-02 0.143D+00 0.932D-01 0.221D+00 0.546D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=3.78D-06 DE=-2.43D-08 OVMax= 5.98D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.16D-08 CP: 1.00D+00 1.01D+00 3.90D-01 5.85D-01 7.68D-01 E= -2856.96531511382 Delta-E= -0.000000001086 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96531511382 IErMin= 6 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-03 0.285D-01 0.195D-01 0.645D-01 0.288D+00 0.600D+00 Coeff: -0.604D-03 0.285D-01 0.195D-01 0.645D-01 0.288D+00 0.600D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=2.02D-06 DE=-1.09D-09 OVMax= 4.49D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.01D+00 3.89D-01 5.92D-01 8.12D-01 CP: 7.75D-01 E= -2856.96531511402 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96531511402 IErMin= 7 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-04-0.132D-02-0.334D-03 0.102D-01 0.104D+00 0.374D+00 Coeff-Com: 0.513D+00 Coeff: -0.602D-04-0.132D-02-0.334D-03 0.102D-01 0.104D+00 0.374D+00 Coeff: 0.513D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.14D-09 MaxDP=1.01D-06 DE=-2.02D-10 OVMax= 2.10D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.26D-09 CP: 1.00D+00 1.01D+00 3.90D-01 5.95D-01 8.24D-01 CP: 8.02D-01 6.10D-01 E= -2856.96531511396 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 6.13D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96531511402 IErMin= 8 ErrMin= 6.13D-08 ErrMax= 6.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 3.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-04-0.445D-02-0.273D-02-0.243D-02 0.234D-01 0.141D+00 Coeff-Com: 0.306D+00 0.539D+00 Coeff: 0.416D-04-0.445D-02-0.273D-02-0.243D-02 0.234D-01 0.141D+00 Coeff: 0.306D+00 0.539D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.60D-09 MaxDP=2.75D-07 DE= 6.18D-11 OVMax= 3.42D-07 SCF Done: E(RB3LYP) = -2856.96531511 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0086 KE= 2.832515733508D+03 PE=-2.221880057376D+04 EE= 8.766301981458D+03 Leave Link 502 at Sat Mar 29 10:56:36 2014, MaxMem= 1048576000 cpu: 1659.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 10:56:36 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 10:56:36 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 10:57:33 2014, MaxMem= 1048576000 cpu: 446.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.92018427D+00 1.66891813D-01-3.94128900D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001261745 -0.000488058 0.000267369 2 6 -0.000636340 0.000371805 -0.000045825 3 6 0.001695539 0.002031004 0.000957599 4 6 -0.000469363 -0.001425419 -0.000404851 5 6 0.000291280 -0.000097082 -0.000084419 6 1 -0.000050475 0.000160514 -0.000739479 7 1 -0.000117320 0.000368031 -0.000137128 8 1 -0.000296227 0.000165308 -0.000096468 9 1 -0.000647765 -0.000076328 -0.000226702 10 8 0.001168650 -0.000014743 0.000160322 11 8 -0.000100075 -0.000272013 -0.000384969 12 8 -0.003555828 -0.001397005 0.000471267 13 1 0.000483101 -0.000798863 0.000156008 14 8 -0.000275673 0.000328711 0.000864562 15 1 0.000012868 -0.000023923 -0.000196205 16 6 0.001614823 0.001096031 -0.000369223 17 8 -0.000706042 -0.001099191 -0.000308057 18 8 -0.000691498 0.000254712 0.000385417 19 6 0.000075199 0.000205065 0.000316416 20 1 0.000198470 -0.000103002 0.000141515 21 1 -0.000281631 0.000024696 -0.000209943 22 1 0.000740090 0.000045684 -0.000193226 23 6 -0.000170725 0.000633138 -0.000857836 24 6 0.000661599 -0.000948943 0.000313751 25 6 -0.000864335 -0.000826357 -0.000624015 26 6 -0.000950512 0.000210741 -0.000041436 27 6 0.000870287 0.000437267 -0.000938495 28 1 0.000295329 -0.000177404 0.000257808 29 1 -0.000330728 0.000031074 0.000787722 30 1 -0.000406082 0.000188741 0.000400152 31 1 -0.000263863 -0.000251187 0.000309605 32 1 0.000114585 0.000229363 -0.000443627 33 8 -0.000668491 -0.000439951 0.000483890 34 8 0.000649313 0.001145057 0.000578630 35 8 0.001745950 0.002100583 -0.000104429 36 1 -0.001257904 -0.001105329 0.000056371 37 8 0.003967018 0.000613133 -0.000494092 38 1 -0.000197473 -0.000872809 -0.000016733 39 6 0.000660812 0.000323561 0.000068037 40 8 -0.000609683 -0.000066023 -0.000037078 41 8 -0.000818344 -0.000301937 0.000540415 42 6 -0.000035647 0.000280276 0.000016831 43 1 -0.000235101 -0.000000232 -0.000021740 44 1 0.000180798 -0.000054619 -0.000241489 45 1 0.000133870 -0.000116922 0.000205669 46 6 -0.000457839 0.000301698 0.000038929 47 6 -0.000253187 0.000184203 -0.000260648 48 6 -0.000236093 0.000245043 0.000022885 49 6 0.000282127 -0.000320943 -0.000483375 50 6 -0.000106031 0.000042801 -0.000053029 51 1 0.000451508 -0.000219705 -0.000148358 52 1 -0.000005428 -0.000271141 0.000076010 53 1 -0.000078063 0.000018065 0.000035657 54 1 0.000201204 0.000319909 -0.000531502 55 1 -0.000093486 -0.000160767 0.000330846 56 8 -0.000048290 -0.000400037 0.000175393 57 8 0.000432328 0.000414889 0.000086088 58 8 -0.000349983 0.000195562 0.000045443 59 1 0.000201142 -0.000214338 0.000012367 60 8 0.001002550 -0.000445394 0.000411987 61 1 -0.000796626 0.000472261 -0.000206495 62 6 -0.001269050 -0.001207439 0.000224289 63 8 0.000552281 0.000302001 0.000001104 64 8 0.000487129 0.000749694 -0.000221448 65 6 0.000033579 -0.000209855 -0.000139662 66 1 0.000142133 0.000095363 -0.000174284 67 1 -0.000253243 0.000079080 -0.000000844 68 1 0.000139409 0.000037608 0.000283691 69 6 0.001290965 -0.001280340 0.000627498 70 6 0.000001813 0.000295400 0.001201245 71 6 -0.000145713 -0.000508404 0.000331139 72 6 -0.000412536 -0.000157919 -0.000464512 73 6 -0.000830595 0.000374777 -0.000172469 74 1 0.000294910 -0.000124646 0.000387569 75 1 -0.000167830 0.000445778 -0.000285837 76 1 0.000241142 -0.000220791 0.000160561 77 1 -0.000028308 -0.000339136 0.000259893 78 1 -0.000354263 -0.000017850 -0.000026386 79 8 -0.000270286 -0.000241071 -0.000582595 80 8 0.000361013 0.000245805 -0.000161944 81 1 0.000258996 0.000065514 -0.000196505 82 8 0.000645421 0.000151558 -0.001462121 83 1 -0.000491075 -0.000183470 0.000743958 84 8 0.000369488 0.000206551 0.000126974 85 1 -0.000033241 -0.000169330 -0.000112796 86 6 -0.002685995 0.004542261 -0.001038909 87 8 0.000749237 -0.000806121 0.000544224 88 8 0.000778429 -0.002433060 0.000340482 89 1 0.000789647 -0.000141219 -0.000266407 ------------------------------------------------------------------- Cartesian Forces: Max 0.004542261 RMS 0.000727581 Leave Link 716 at Sat Mar 29 10:57:33 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005889209 RMS 0.000756810 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 = .75681D-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 DE= -4.63D-04 DEPred=-1.39D-03 R= 3.33D-01 Trust test= 3.33D-01 RLast= 2.86D-01 DXMaxT set to 1.71D+00 ITU= 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00210 0.00326 0.00336 0.00396 0.00475 Eigenvalues --- 0.00502 0.00513 0.00524 0.00554 0.00637 Eigenvalues --- 0.00686 0.01030 0.01041 0.01141 0.01163 Eigenvalues --- 0.01262 0.01276 0.01297 0.01323 0.01357 Eigenvalues --- 0.01367 0.01375 0.01433 0.01465 0.01481 Eigenvalues --- 0.01490 0.01493 0.01515 0.01520 0.01553 Eigenvalues --- 0.01607 0.01675 0.01711 0.01880 0.02094 Eigenvalues --- 0.02161 0.02170 0.02205 0.02264 0.02361 Eigenvalues --- 0.02493 0.03005 0.03019 0.03097 0.03294 Eigenvalues --- 0.03662 0.03719 0.03786 0.04303 0.04343 Eigenvalues --- 0.04452 0.04524 0.04618 0.04651 0.04696 Eigenvalues --- 0.04751 0.04800 0.04841 0.04848 0.04878 Eigenvalues --- 0.04906 0.05007 0.05053 0.05179 0.05217 Eigenvalues --- 0.05297 0.05352 0.05489 0.05668 0.05712 Eigenvalues --- 0.05778 0.05940 0.05967 0.06063 0.06157 Eigenvalues --- 0.06346 0.06559 0.06587 0.06642 0.06763 Eigenvalues --- 0.06791 0.06827 0.06862 0.06962 0.07047 Eigenvalues --- 0.07156 0.07387 0.07503 0.07552 0.07657 Eigenvalues --- 0.08206 0.08348 0.08560 0.08796 0.09237 Eigenvalues --- 0.09445 0.09630 0.10083 0.10235 0.10239 Eigenvalues --- 0.10302 0.10674 0.10681 0.10691 0.10699 Eigenvalues --- 0.11509 0.11631 0.12202 0.12256 0.13390 Eigenvalues --- 0.13952 0.15274 0.15338 0.15576 0.15759 Eigenvalues --- 0.15817 0.15912 0.15948 0.15986 0.15993 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16024 Eigenvalues --- 0.16036 0.16125 0.16153 0.16378 0.16580 Eigenvalues --- 0.16910 0.17144 0.17432 0.17574 0.18369 Eigenvalues --- 0.18953 0.19143 0.19551 0.19618 0.20065 Eigenvalues --- 0.20210 0.20596 0.20688 0.21193 0.21349 Eigenvalues --- 0.21921 0.22842 0.23217 0.23851 0.24825 Eigenvalues --- 0.24951 0.24986 0.24989 0.24999 0.25019 Eigenvalues --- 0.25051 0.25098 0.25164 0.25652 0.25722 Eigenvalues --- 0.26082 0.26163 0.26380 0.26537 0.26891 Eigenvalues --- 0.26989 0.27424 0.27443 0.27661 0.27798 Eigenvalues --- 0.27942 0.28021 0.28332 0.28406 0.30014 Eigenvalues --- 0.30097 0.30327 0.30444 0.30508 0.30513 Eigenvalues --- 0.30591 0.30653 0.30713 0.30744 0.30793 Eigenvalues --- 0.30835 0.30887 0.30966 0.31032 0.31077 Eigenvalues --- 0.31111 0.31132 0.31206 0.31365 0.31534 Eigenvalues --- 0.31620 0.31691 0.31778 0.31843 0.31932 Eigenvalues --- 0.31939 0.31943 0.31948 0.31975 0.32549 Eigenvalues --- 0.32737 0.33567 0.33856 0.37049 0.38224 Eigenvalues --- 0.38508 0.38878 0.40656 0.40714 0.40870 Eigenvalues --- 0.40891 0.41022 0.41172 0.41405 0.41569 Eigenvalues --- 0.41690 0.42121 0.42507 0.42796 0.42854 Eigenvalues --- 0.43040 0.43363 0.43564 0.43602 0.44120 Eigenvalues --- 0.44661 0.45115 0.46150 0.46910 0.48822 Eigenvalues --- 0.50613 0.51981 0.52504 0.52816 0.53103 Eigenvalues --- 0.53196 0.53286 0.53393 0.53718 0.53755 Eigenvalues --- 0.53904 0.54138 0.54369 0.54439 0.54761 Eigenvalues --- 0.64767 0.72126 0.87453 0.89940 0.90091 Eigenvalues --- 0.90388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-5.24221614D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 5.98D-04 SmlDif= 1.00D-05 RMS Error= 0.1754935339D-02 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.43145 0.23225 0.22715 0.10915 Iteration 1 RMS(Cart)= 0.05967432 RMS(Int)= 0.00047325 Iteration 2 RMS(Cart)= 0.00114842 RMS(Int)= 0.00005638 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00005638 ITry= 1 IFail=0 DXMaxC= 2.99D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53513 -0.00011 0.00010 -0.00036 -0.00029 2.53484 R2 2.57777 0.00008 0.00018 0.00114 0.00128 2.57905 R3 2.84840 -0.00056 -0.00207 0.00162 -0.00045 2.84794 R4 2.90755 0.00054 -0.00007 -0.00183 -0.00189 2.90565 R5 2.07255 0.00039 0.00002 -0.00004 -0.00002 2.07253 R6 2.69348 -0.00024 0.00060 -0.00027 0.00033 2.69380 R7 2.67007 0.00276 0.00215 -0.00127 0.00088 2.67095 R8 2.89464 0.00090 0.00185 -0.00140 0.00050 2.89514 R9 2.07652 0.00071 0.00136 -0.00054 0.00081 2.07733 R10 2.66689 -0.00248 -0.00237 -0.00016 -0.00253 2.66436 R11 2.83937 -0.00010 0.00114 -0.00183 -0.00069 2.83869 R12 2.07455 0.00040 0.00056 -0.00001 0.00054 2.07509 R13 2.72040 -0.00059 0.00064 -0.00233 -0.00169 2.71871 R14 2.04901 0.00026 0.00013 0.00002 0.00015 2.04916 R15 2.70905 0.00173 -0.00161 0.00307 0.00146 2.71051 R16 1.85104 0.00021 0.00032 -0.00073 -0.00041 1.85064 R17 1.83335 -0.00006 -0.00010 0.00000 -0.00009 1.83326 R18 2.54826 0.00061 0.00212 -0.00261 -0.00049 2.54777 R19 2.28619 0.00081 0.00136 -0.00110 0.00026 2.28645 R20 2.72582 0.00016 -0.00057 0.00063 0.00006 2.72588 R21 2.06340 0.00015 0.00083 -0.00096 -0.00013 2.06327 R22 2.06610 0.00032 0.00095 -0.00056 0.00039 2.06650 R23 2.05866 0.00076 0.00162 -0.00114 0.00049 2.05915 R24 2.90904 -0.00024 0.00123 0.00107 0.00230 2.91134 R25 2.06714 0.00037 0.00202 -0.00192 0.00010 2.06725 R26 2.70822 -0.00059 0.00044 -0.00118 -0.00074 2.70748 R27 2.87419 -0.00001 -0.00023 0.00043 0.00020 2.87439 R28 2.92588 0.00050 0.00175 0.00082 0.00257 2.92846 R29 2.06726 0.00051 0.00072 -0.00051 0.00021 2.06747 R30 2.66786 0.00052 0.00461 -0.00213 0.00248 2.67034 R31 2.67139 0.00071 -0.00089 0.00052 -0.00037 2.67102 R32 2.89619 0.00000 0.00173 -0.00038 0.00136 2.89755 R33 2.07726 -0.00018 0.00042 -0.00192 -0.00150 2.07576 R34 2.68320 -0.00022 -0.00104 0.00111 0.00006 2.68326 R35 2.96243 0.00117 -0.00214 0.00022 -0.00192 2.96051 R36 2.06276 0.00058 0.00130 -0.00073 0.00057 2.06332 R37 2.70848 -0.00038 -0.00053 -0.00088 -0.00141 2.70707 R38 2.05408 0.00043 0.00147 -0.00118 0.00029 2.05438 R39 2.69652 0.00063 0.00217 -0.00148 0.00068 2.69721 R40 1.83873 -0.00112 -0.00036 -0.00123 -0.00159 1.83714 R41 1.83884 0.00069 -0.00022 0.00075 0.00053 1.83937 R42 2.53261 -0.00023 -0.00037 -0.00059 -0.00097 2.53165 R43 2.29166 0.00098 0.00098 -0.00064 0.00035 2.29200 R44 2.72135 -0.00011 0.00024 -0.00039 -0.00015 2.72120 R45 2.06452 0.00023 0.00070 -0.00057 0.00014 2.06466 R46 2.05870 0.00031 0.00083 -0.00064 0.00020 2.05889 R47 2.06427 0.00025 0.00073 -0.00057 0.00016 2.06443 R48 2.91405 0.00000 0.00196 -0.00323 -0.00125 2.91280 R49 2.07064 0.00043 0.00148 -0.00110 0.00038 2.07101 R50 2.71352 0.00023 -0.00007 0.00077 0.00070 2.71422 R51 2.87457 -0.00015 -0.00117 0.00098 -0.00019 2.87438 R52 2.94110 0.00010 0.00059 0.00008 0.00066 2.94176 R53 2.06418 0.00037 0.00112 -0.00104 0.00007 2.06426 R54 2.70759 -0.00025 0.00089 -0.00186 -0.00098 2.70661 R55 2.65044 0.00071 0.00083 0.00021 0.00104 2.65148 R56 2.90445 -0.00009 0.00039 -0.00101 -0.00062 2.90383 R57 2.07420 0.00028 0.00094 -0.00089 0.00005 2.07425 R58 2.67047 -0.00010 -0.00108 0.00143 0.00035 2.67082 R59 2.95180 0.00051 -0.00293 0.00448 0.00156 2.95337 R60 2.06071 0.00002 0.00154 -0.00173 -0.00019 2.06052 R61 2.68744 0.00010 0.00086 -0.00079 0.00007 2.68750 R62 2.06488 0.00054 0.00030 0.00021 0.00051 2.06539 R63 2.70453 0.00033 0.00013 0.00087 0.00100 2.70553 R64 1.84205 0.00028 -0.00013 0.00035 0.00022 1.84227 R65 1.83591 -0.00018 -0.00008 -0.00015 -0.00023 1.83568 R66 2.53922 0.00035 -0.00069 0.00086 0.00017 2.53939 R67 2.28698 0.00042 0.00142 -0.00133 0.00010 2.28708 R68 2.72595 -0.00001 0.00034 -0.00025 0.00009 2.72604 R69 2.06438 0.00024 0.00068 -0.00053 0.00015 2.06453 R70 2.06379 0.00026 0.00066 -0.00056 0.00010 2.06390 R71 2.05847 0.00032 0.00089 -0.00072 0.00017 2.05864 R72 2.91601 0.00069 -0.00030 0.00141 0.00110 2.91711 R73 2.07058 0.00044 0.00137 -0.00123 0.00014 2.07072 R74 2.70192 -0.00012 -0.00067 0.00106 0.00038 2.70230 R75 2.92363 -0.00007 -0.00226 0.00244 0.00018 2.92381 R76 2.93035 -0.00066 0.00085 -0.00245 -0.00159 2.92876 R77 2.06993 0.00028 0.00092 -0.00080 0.00012 2.07005 R78 2.75070 0.00021 0.00005 -0.00057 -0.00053 2.75017 R79 2.59147 0.00076 0.00165 0.00015 0.00180 2.59327 R80 2.91289 0.00020 -0.00034 0.00048 0.00016 2.91305 R81 2.06972 0.00046 0.00111 -0.00046 0.00065 2.07037 R82 2.71003 -0.00023 -0.00121 0.00024 -0.00097 2.70905 R83 2.90678 -0.00006 -0.00001 0.00018 0.00017 2.90696 R84 2.06935 0.00034 0.00124 -0.00097 0.00026 2.06961 R85 2.66855 -0.00021 -0.00097 0.00054 -0.00044 2.66812 R86 2.06901 0.00042 0.00097 -0.00063 0.00035 2.06936 R87 1.85040 0.00000 -0.00059 0.00032 -0.00027 1.85013 R88 1.82785 0.00002 0.00040 -0.00003 0.00037 1.82822 R89 1.84751 0.00003 -0.00059 0.00073 0.00014 1.84765 R90 2.52714 0.00040 0.00098 -0.00092 0.00007 2.52721 R91 2.28807 0.00084 0.00090 -0.00064 0.00026 2.28833 R92 1.85900 0.00040 0.00006 0.00021 0.00027 1.85927 A1 2.17058 0.00019 0.00144 -0.00188 -0.00010 2.17048 A2 2.11395 0.00116 0.00112 0.00064 0.00159 2.11554 A3 1.99839 -0.00134 -0.00266 0.00133 -0.00149 1.99689 A4 1.88958 -0.00089 0.00409 -0.00556 -0.00151 1.88807 A5 1.95317 -0.00070 0.00300 -0.00077 0.00260 1.95577 A6 1.98440 0.00589 -0.00547 0.00241 -0.00321 1.98119 A7 1.88898 0.00032 -0.00087 0.00065 -0.00027 1.88871 A8 1.84072 -0.00191 0.00158 0.00261 0.00422 1.84493 A9 1.90142 -0.00296 -0.00218 0.00072 -0.00162 1.89980 A10 1.89406 0.00035 0.00123 -0.00238 -0.00078 1.89328 A11 1.86484 -0.00030 0.00181 0.00029 0.00200 1.86684 A12 1.97687 0.00058 -0.00624 0.00295 -0.00337 1.97349 A13 1.88431 0.00017 0.00372 -0.00313 0.00048 1.88480 A14 1.88454 -0.00155 0.00047 0.00043 0.00081 1.88535 A15 1.95651 0.00076 -0.00054 0.00141 0.00095 1.95746 A16 1.92702 -0.00026 -0.00365 0.00210 -0.00121 1.92581 A17 1.87613 -0.00013 0.00586 -0.00745 -0.00173 1.87439 A18 1.85344 0.00053 0.00003 0.00024 0.00021 1.85366 A19 1.91644 -0.00014 0.00213 -0.00080 0.00121 1.91765 A20 1.96260 0.00010 -0.00118 0.00058 -0.00066 1.96194 A21 1.92548 -0.00008 -0.00300 0.00501 0.00207 1.92754 A22 2.12336 -0.00018 -0.00411 0.00155 -0.00218 2.12118 A23 2.05532 0.00034 0.00129 0.00097 0.00207 2.05739 A24 2.10389 -0.00016 0.00272 -0.00235 0.00019 2.10408 A25 2.03402 0.00069 0.00851 -0.00354 0.00547 2.03949 A26 2.11867 0.00024 -0.00142 0.00036 -0.00106 2.11761 A27 1.87080 -0.00102 -0.00536 -0.00193 -0.00728 1.86351 A28 1.87767 0.00032 -0.00031 0.00124 0.00093 1.87860 A29 2.07829 -0.00080 0.00045 0.00046 0.00087 2.07916 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-0.01917 1.72967 D104 -2.50004 -0.00004 -0.01302 0.00055 -0.01248 -2.51252 D105 -0.38887 -0.00073 -0.02008 0.00312 -0.01697 -0.40584 D106 -0.30210 -0.00219 -0.01797 -0.00294 -0.02091 -0.32301 D107 1.73221 -0.00182 -0.01342 -0.00080 -0.01421 1.71799 D108 -2.43981 -0.00251 -0.02048 0.00177 -0.01871 -2.45852 D109 1.73084 0.00032 -0.05247 0.04730 -0.00515 1.72570 D110 -0.42837 0.00058 -0.05119 0.04560 -0.00561 -0.43398 D111 -2.50854 -0.00036 -0.05387 0.04704 -0.00683 -2.51537 D112 2.48720 0.00039 -0.04667 0.04097 -0.00575 2.48145 D113 -1.70464 -0.00003 -0.04737 0.03714 -0.01019 -1.71482 D114 0.41087 0.00043 -0.05006 0.04408 -0.00597 0.40490 D115 3.10922 0.00020 0.00807 -0.00590 0.00217 3.11139 D116 0.01464 -0.00023 0.00178 0.00066 0.00244 0.01707 D117 1.06573 -0.00006 0.00373 -0.00621 -0.00248 1.06325 D118 -3.13166 -0.00004 0.00358 -0.00588 -0.00230 -3.13397 D119 -1.04158 -0.00008 0.00368 -0.00626 -0.00258 -1.04416 D120 -2.69946 -0.00006 0.01224 -0.01719 -0.00493 -2.70439 D121 1.47920 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-0.45096 -0.00005 0.00080 -0.00021 0.00059 -0.45037 D140 -2.58977 -0.00009 0.00099 -0.00189 -0.00089 -2.59067 D141 -0.42973 0.00007 0.00269 -0.00173 0.00094 -0.42879 D142 -2.48038 0.00006 0.00184 0.00037 0.00220 -2.47818 D143 1.66399 0.00002 0.00203 -0.00131 0.00072 1.66471 D144 -2.55199 0.00016 0.00379 -0.00352 0.00026 -2.55173 D145 1.68054 0.00015 0.00295 -0.00143 0.00152 1.68206 D146 -0.45826 0.00011 0.00314 -0.00311 0.00003 -0.45823 D147 -0.72312 -0.00010 -0.00282 -0.00069 -0.00352 -0.72664 D148 -2.82279 0.00006 -0.00164 -0.00038 -0.00204 -2.82483 D149 1.38835 0.00026 -0.00313 0.00149 -0.00165 1.38669 D150 -2.37635 -0.00017 -0.00318 0.00505 0.00188 -2.37447 D151 -0.23963 0.00002 -0.00245 0.00528 0.00282 -0.23681 D152 1.76395 -0.00014 -0.00222 0.00479 0.00256 1.76651 D153 1.05826 0.00006 0.00701 -0.00423 0.00281 1.06107 D154 -3.13082 0.00022 0.00657 -0.00143 0.00516 -3.12566 D155 -1.10939 0.00018 0.00660 -0.00034 0.00626 -1.10312 D156 3.09933 -0.00004 0.00662 -0.00444 0.00218 3.10152 D157 -1.08976 0.00012 0.00618 -0.00164 0.00454 -1.08521 D158 0.93168 0.00008 0.00620 -0.00056 0.00564 0.93732 D159 -1.08155 -0.00010 0.00840 -0.00688 0.00153 -1.08002 D160 1.01255 0.00006 0.00796 -0.00408 0.00388 1.01643 D161 3.03399 0.00003 0.00799 -0.00300 0.00498 3.03897 D162 1.14448 0.00004 0.00161 0.00032 0.00192 1.14640 D163 -3.03329 0.00004 -0.00070 0.00224 0.00154 -3.03174 D164 -0.95970 0.00004 0.00208 -0.00181 0.00027 -0.95943 D165 -2.61027 0.00040 -0.01658 0.01880 0.00222 -2.60805 D166 -0.52678 0.00006 -0.01496 0.01289 -0.00206 -0.52885 D167 1.55662 -0.00002 -0.01524 0.01375 -0.00147 1.55514 D168 1.57519 0.00031 -0.01703 0.01792 0.00088 1.57607 D169 -2.62451 -0.00003 -0.01541 0.01202 -0.00340 -2.62791 D170 -0.54111 -0.00011 -0.01569 0.01287 -0.00281 -0.54392 D171 -0.46631 0.00029 -0.01712 0.01567 -0.00145 -0.46776 D172 1.61717 -0.00005 -0.01550 0.00977 -0.00573 1.61145 D173 -2.58261 -0.00013 -0.01578 0.01062 -0.00514 -2.58775 D174 1.34927 0.00062 0.00497 0.02463 0.02963 1.37890 D175 -0.80036 0.00051 0.00562 0.02656 0.03215 -0.76821 D176 -2.87440 0.00050 0.00575 0.02402 0.02977 -2.84463 D177 2.67424 0.00041 -0.00222 0.00328 0.00106 2.67530 D178 -1.50122 -0.00013 -0.00472 0.00292 -0.00180 -1.50302 D179 0.60191 0.00004 -0.00464 0.00584 0.00120 0.60312 D180 -3.13425 -0.00041 -0.00402 0.00237 -0.00167 -3.13591 D181 0.03484 0.00022 0.00735 -0.00982 -0.00246 0.03238 D182 -1.05231 -0.00003 -0.00299 -0.00040 -0.00340 -1.05571 D183 1.05163 -0.00002 -0.00257 -0.00076 -0.00332 1.04831 D184 3.13697 -0.00002 -0.00274 -0.00051 -0.00325 3.13373 D185 -2.59838 -0.00029 -0.00259 -0.00471 -0.00730 -2.60568 D186 1.56683 -0.00011 -0.00071 -0.00765 -0.00837 1.55846 D187 -0.52808 0.00004 -0.00059 -0.00555 -0.00613 -0.53421 D188 1.65685 -0.00049 -0.00380 -0.00397 -0.00778 1.64908 D189 -0.46113 -0.00031 -0.00193 -0.00691 -0.00884 -0.46997 D190 -2.55603 -0.00015 -0.00180 -0.00481 -0.00661 -2.56265 D191 -0.53742 -0.00001 -0.00147 -0.00451 -0.00598 -0.54339 D192 -2.65540 0.00018 0.00041 -0.00745 -0.00704 -2.66244 D193 1.53288 0.00033 0.00053 -0.00534 -0.00481 1.52807 D194 -0.64060 0.00024 -0.00027 0.00712 0.00686 -0.63375 D195 -2.69908 0.00024 -0.00169 0.00799 0.00630 -2.69278 D196 1.57870 0.00056 -0.00108 0.00822 0.00714 1.58585 D197 2.42752 0.00095 0.01689 0.01294 0.02983 2.45735 D198 -0.69457 -0.00113 -0.01386 -0.00671 -0.02056 -0.71513 D199 -1.78269 0.00117 0.01855 0.01288 0.03143 -1.75126 D200 1.37841 -0.00091 -0.01220 -0.00677 -0.01896 1.35945 D201 0.20258 0.00099 0.01827 0.01253 0.03081 0.23339 D202 -2.91950 -0.00109 -0.01247 -0.00712 -0.01959 -2.93909 D203 1.53225 -0.00012 0.01089 -0.01149 -0.00060 1.53166 D204 -0.56888 -0.00014 0.01225 -0.01302 -0.00077 -0.56965 D205 -2.65654 0.00010 0.00939 -0.01049 -0.00108 -2.65763 D206 -0.55027 -0.00010 0.00984 -0.01118 -0.00134 -0.55162 D207 -2.65140 -0.00012 0.01120 -0.01270 -0.00152 -2.65292 D208 1.54412 0.00012 0.00834 -0.01017 -0.00183 1.54229 D209 -2.63431 -0.00004 0.00994 -0.01088 -0.00094 -2.63525 D210 1.54774 -0.00006 0.01130 -0.01240 -0.00111 1.54663 D211 -0.53992 0.00018 0.00844 -0.00987 -0.00143 -0.54135 D212 1.18894 0.00008 -0.00351 0.00275 -0.00074 1.18820 D213 -0.92085 0.00030 -0.00422 0.00393 -0.00028 -0.92113 D214 -2.97054 0.00037 -0.00207 0.00243 0.00038 -2.97016 D215 0.61800 0.00002 0.01602 -0.00029 0.01573 0.63373 D216 2.75932 0.00005 0.01575 -0.00054 0.01521 2.77453 D217 -1.47492 0.00014 0.01470 0.00097 0.01566 -1.45927 D218 -0.49272 -0.00023 -0.01196 0.00996 -0.00201 -0.49473 D219 1.55230 -0.00020 -0.01155 0.00684 -0.00471 1.54759 D220 -2.70928 -0.00029 -0.00961 0.00396 -0.00565 -2.71493 D221 1.59899 -0.00002 -0.01251 0.01139 -0.00112 1.59788 D222 -2.63918 0.00000 -0.01210 0.00828 -0.00381 -2.64299 D223 -0.61757 -0.00008 -0.01016 0.00540 -0.00475 -0.62232 D224 -2.58129 0.00013 -0.01425 0.01288 -0.00138 -2.58267 D225 -0.53627 0.00016 -0.01384 0.00977 -0.00408 -0.54035 D226 1.48533 0.00008 -0.01190 0.00689 -0.00502 1.48032 D227 2.05087 0.00049 -0.06451 0.05248 -0.01206 2.03881 D228 -2.10298 0.00048 -0.06502 0.05160 -0.01340 -2.11638 D229 -0.01317 0.00060 -0.06760 0.05418 -0.01342 -0.02660 D230 -1.06645 0.00006 0.00867 -0.00122 0.00746 -1.05899 D231 1.02265 0.00028 0.00840 -0.00156 0.00686 1.02951 D232 3.11651 0.00003 0.00864 -0.00474 0.00391 3.12042 D233 -3.09679 -0.00006 0.00761 0.00168 0.00929 -3.08750 D234 -1.00768 0.00016 0.00734 0.00135 0.00869 -0.99900 D235 1.08618 -0.00009 0.00758 -0.00183 0.00574 1.09192 D236 1.15220 -0.00002 0.00687 0.00302 0.00989 1.16209 D237 -3.04188 0.00019 0.00660 0.00269 0.00929 -3.03259 D238 -0.94802 -0.00006 0.00684 -0.00050 0.00635 -0.94168 D239 1.06659 0.00018 -0.00664 0.00824 0.00162 1.06821 D240 -1.13617 0.00001 -0.00343 0.00297 -0.00047 -1.13664 D241 3.09340 0.00011 -0.00411 0.00496 0.00086 3.09426 D242 -0.00150 -0.00056 -0.01250 -0.00483 -0.01734 -0.01884 D243 3.12078 0.00151 0.01791 0.01463 0.03255 -3.12986 Item Value Threshold Converged? Maximum Force 0.005889 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.298777 0.001800 NO RMS Displacement 0.059706 0.001200 NO Predicted change in Energy=-7.293110D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 10:57:33 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 -7.490306 0.182369 0.927712 2 6 0 -5.953513 0.120478 -0.885226 3 6 0 -6.657540 1.364541 -1.451695 4 6 0 -8.165524 1.213379 -1.227430 5 6 0 -8.441468 0.757964 0.177191 6 1 0 -6.474437 1.370987 -2.535596 7 1 0 -8.622947 2.197054 -1.397565 8 1 0 -9.415177 0.917208 0.627067 9 1 0 -6.331523 -0.759588 -1.419471 10 8 0 -6.214723 -0.055962 0.504984 11 8 0 -4.555111 0.121357 -1.090629 12 8 0 -6.242812 2.562838 -0.835286 13 1 0 -5.356734 2.773735 -1.195069 14 8 0 -8.624994 0.268819 -2.210531 15 1 0 -9.481062 -0.074902 -1.910304 16 6 0 -7.761274 -0.227789 2.352352 17 8 0 -7.054752 -1.243141 2.888627 18 8 0 -8.591457 0.349115 3.017126 19 6 0 -6.478012 -2.298845 2.092646 20 1 0 -6.517873 -3.185809 2.728104 21 1 0 -7.063568 -2.479815 1.186990 22 1 0 -5.447019 -2.074958 1.820119 23 6 0 -2.388538 -0.357762 -0.221565 24 6 0 -0.900676 1.386404 -0.799465 25 6 0 -1.780759 2.258792 0.131061 26 6 0 -3.261191 2.023139 -0.191204 27 6 0 -3.648662 0.511775 -0.049833 28 1 0 -1.839619 -0.384640 0.724306 29 1 0 -1.538061 3.312920 -0.059972 30 1 0 -3.864876 2.617106 0.497952 31 1 0 -4.091307 0.326789 0.925715 32 1 0 -0.644885 1.924935 -1.716809 33 8 0 -1.559686 0.216392 -1.239449 34 8 0 0.277248 1.098618 -0.073177 35 8 0 -1.600516 1.943325 1.503712 36 1 0 -0.652844 1.760522 1.620409 37 8 0 -3.539355 2.515639 -1.507328 38 1 0 -3.522191 1.744271 -2.100715 39 6 0 -2.744562 -1.802193 -0.538579 40 8 0 -2.106382 -2.289623 -1.610918 41 8 0 -3.499145 -2.446035 0.159374 42 6 0 -2.391202 -3.667783 -1.916106 43 1 0 -3.455250 -3.797302 -2.127610 44 1 0 -1.792777 -3.898670 -2.796806 45 1 0 -2.111861 -4.310132 -1.077776 46 6 0 2.662622 0.931622 -0.365557 47 6 0 3.555228 -1.082255 0.491488 48 6 0 2.613437 -1.774593 -0.536641 49 6 0 1.215963 -1.141879 -0.447173 50 6 0 1.285188 0.382243 -0.785953 51 1 0 3.365392 0.736379 -1.183521 52 1 0 2.533526 -2.832007 -0.253242 53 1 0 0.549155 -1.635474 -1.154743 54 1 0 1.157425 0.530414 -1.861259 55 1 0 3.549923 -1.609651 1.448082 56 8 0 3.109782 0.240807 0.811636 57 8 0 4.853012 -1.033998 -0.039665 58 8 0 3.070953 -1.638803 -1.866964 59 1 0 3.909286 -2.132642 -1.928015 60 8 0 0.663973 -1.378234 0.842013 61 1 0 1.067957 -0.739073 1.451835 62 6 0 2.638166 2.438825 -0.162214 63 8 0 3.221525 2.829473 0.983581 64 8 0 2.159352 3.189379 -0.982064 65 6 0 3.213449 4.252653 1.219102 66 1 0 3.748896 4.774505 0.422529 67 1 0 2.186797 4.622988 1.259914 68 1 0 3.710664 4.389785 2.178648 69 6 0 7.101609 -1.904560 -0.043731 70 6 0 7.458742 0.408679 -0.640737 71 6 0 6.902701 0.970432 0.692392 72 6 0 6.412065 -0.149978 1.630600 73 6 0 5.941822 -1.373661 0.825724 74 1 0 7.662918 -2.638326 0.545543 75 1 0 6.065389 1.638223 0.461555 76 1 0 7.276897 -0.455450 2.229096 77 1 0 5.619798 -2.160418 1.515987 78 1 0 6.658517 0.290802 -1.379453 79 8 0 8.053629 -0.896061 -0.392264 80 8 0 8.426491 1.222274 -1.174339 81 1 0 8.917425 1.568215 -0.401137 82 8 0 7.952346 1.695253 1.346611 83 1 0 7.692663 2.624593 1.416290 84 8 0 5.440614 0.298502 2.551809 85 1 0 4.664804 0.622332 2.052590 86 6 0 6.611623 -2.629167 -1.319949 87 8 0 7.362623 -2.373140 -2.396484 88 8 0 5.663457 -3.382000 -1.344185 89 1 0 8.062826 -1.746606 -2.104589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1344059 0.0223617 0.0212570 Leave Link 202 at Sat Mar 29 10:57:33 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7760.4432287021 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 10:57:33 2014, MaxMem= 1048576000 cpu: 0.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 714 725 729 730 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 10:57:36 2014, MaxMem= 1048576000 cpu: 21.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 10:57:36 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.004686 -0.000483 0.004580 Rot= 1.000000 0.000630 0.000061 -0.000067 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86310973145 Leave Link 401 at Sat Mar 29 10:57:42 2014, MaxMem= 1048576000 cpu: 45.9 (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= -2856.95656470928 DIIS: error= 1.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95656470928 IErMin= 1 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-03 BMatP= 5.26D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-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=1.56D-04 MaxDP=1.46D-02 OVMax= 1.13D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.56D-04 CP: 1.00D+00 E= -2856.96587759592 Delta-E= -0.009312886634 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96587759592 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 5.26D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.488D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.487D-01 0.105D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=2.06D-03 DE=-9.31D-03 OVMax= 3.00D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.88D-05 CP: 1.00D+00 1.07D+00 E= -2856.96587238911 Delta-E= 0.000005206812 Rises=F Damp=F DIIS: error= 3.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96587759592 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 3.65D-01 WtEn= 6.35D-01 Coeff-Com: -0.464D-01 0.638D+00 0.408D+00 Coeff-En: 0.000D+00 0.512D+00 0.488D+00 Coeff: -0.169D-01 0.558D+00 0.459D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.77D-03 DE= 5.21D-06 OVMax= 2.50D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 1.08D+00 4.22D-01 E= -2856.96600595266 Delta-E= -0.000133563555 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96600595266 IErMin= 4 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.192D-01 0.222D+00 0.298D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.140D+00 0.860D+00 Coeff: -0.192D-01 0.222D+00 0.298D+00 0.499D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=8.55D-04 DE=-1.34D-04 OVMax= 1.09D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96583132297 Delta-E= 0.000174629697 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96583132297 IErMin= 1 ErrMin= 7.06D-05 ErrMax= 7.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-06 BMatP= 9.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=8.55D-04 DE= 1.75D-04 OVMax= 8.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.96582923785 Delta-E= 0.000002085117 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96583132297 IErMin= 1 ErrMin= 7.06D-05 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 9.65D-06 IDIUse=3 WtCom= 4.63D-01 WtEn= 5.37D-01 Coeff-Com: 0.557D+00 0.443D+00 Coeff-En: 0.568D+00 0.432D+00 Coeff: 0.563D+00 0.437D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=7.31D-04 DE= 2.09D-06 OVMax= 8.58D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.12D-06 CP: 1.00D+00 9.55D-01 E= -2856.96583781313 Delta-E= -0.000008575282 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96583781313 IErMin= 3 ErrMin= 6.34D-05 ErrMax= 6.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-06 BMatP= 9.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-01 0.301D+00 0.669D+00 Coeff: 0.294D-01 0.301D+00 0.669D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.68D-04 DE=-8.58D-06 OVMax= 3.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.51D-07 CP: 1.00D+00 9.76D-01 7.03D-01 E= -2856.96583966319 Delta-E= -0.000001850063 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96583966319 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 2.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.174D+00 0.428D+00 0.404D+00 Coeff: -0.536D-02 0.174D+00 0.428D+00 0.404D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.53D-07 MaxDP=5.01D-05 DE=-1.85D-06 OVMax= 5.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 9.77D-01 7.14D-01 4.47D-01 E= -2856.96583986897 Delta-E= -0.000000205780 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96583986897 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 2.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.869D-01 0.216D+00 0.213D+00 0.487D+00 Coeff: -0.324D-02 0.869D-01 0.216D+00 0.213D+00 0.487D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.79D-08 MaxDP=7.39D-06 DE=-2.06D-07 OVMax= 9.09D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.70D-08 CP: 1.00D+00 9.77D-01 7.14D-01 4.41D-01 7.73D-01 E= -2856.96583987061 Delta-E= -0.000000001637 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96583987061 IErMin= 6 ErrMin= 7.97D-07 ErrMax= 7.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.228D-01 0.573D-01 0.591D-01 0.272D+00 0.590D+00 Coeff: -0.100D-02 0.228D-01 0.573D-01 0.591D-01 0.272D+00 0.590D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=3.56D-06 DE=-1.64D-09 OVMax= 4.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 9.77D-01 7.14D-01 4.41D-01 8.24D-01 CP: 8.16D-01 E= -2856.96583987094 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96583987094 IErMin= 7 ErrMin= 4.30D-07 ErrMax= 4.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-04-0.128D-02-0.279D-02-0.110D-02 0.861D-01 0.388D+00 Coeff-Com: 0.531D+00 Coeff: -0.567D-04-0.128D-02-0.279D-02-0.110D-02 0.861D-01 0.388D+00 Coeff: 0.531D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.64D-06 DE=-3.26D-10 OVMax= 1.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.84D-09 CP: 1.00D+00 9.77D-01 7.14D-01 4.43D-01 8.39D-01 CP: 8.83D-01 6.57D-01 E= -2856.96583987088 Delta-E= 0.000000000060 Rises=F Damp=F DIIS: error= 8.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96583987094 IErMin= 8 ErrMin= 8.78D-08 ErrMax= 8.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 8.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-04-0.302D-02-0.740D-02-0.674D-02 0.155D-01 0.133D+00 Coeff-Com: 0.272D+00 0.597D+00 Coeff: 0.715D-04-0.302D-02-0.740D-02-0.674D-02 0.155D-01 0.133D+00 Coeff: 0.272D+00 0.597D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=2.69D-07 DE= 6.00D-11 OVMax= 3.38D-07 SCF Done: E(RB3LYP) = -2856.96583987 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832487853929D+03 PE=-2.221354474387D+04 EE= 8.763647821368D+03 Leave Link 502 at Sat Mar 29 11:01:03 2014, MaxMem= 1048576000 cpu: 1597.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:01:03 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:01:03 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:01:59 2014, MaxMem= 1048576000 cpu: 439.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.83555831D+00 1.55971263D-01-4.74920923D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337859 -0.000046833 0.000299908 2 6 -0.000502295 0.000033874 -0.000069061 3 6 0.000659366 0.000189316 0.000611325 4 6 -0.000155930 -0.000766748 -0.000186471 5 6 0.000087384 -0.000025587 0.000172885 6 1 0.000022781 0.000149248 -0.000344072 7 1 -0.000366864 0.000164025 -0.000063444 8 1 -0.000093140 0.000180016 0.000022470 9 1 -0.000154398 -0.000239974 -0.000125022 10 8 0.000637234 0.000888872 -0.000042935 11 8 0.000247782 -0.000043286 -0.000395857 12 8 0.000076460 -0.000413898 -0.000390876 13 1 0.000446315 0.000165063 -0.000031339 14 8 -0.000164808 0.000410450 0.000223647 15 1 0.000021752 0.000004394 -0.000077818 16 6 -0.000495508 -0.001019606 -0.001258904 17 8 -0.000154706 -0.000388688 0.000127820 18 8 0.000140594 0.000908179 0.000641453 19 6 0.000172451 0.000129854 0.000185351 20 1 0.000112701 -0.000090238 0.000196011 21 1 -0.000094276 -0.000084900 -0.000043968 22 1 0.000362474 -0.000101389 -0.000162044 23 6 -0.000241526 0.001036529 -0.000584139 24 6 -0.000669731 -0.000355255 -0.000010989 25 6 0.000432907 -0.000006273 0.000085465 26 6 -0.000411164 -0.000269948 0.000262828 27 6 0.000752901 -0.000009760 0.000128748 28 1 0.000147277 0.000004608 0.000451487 29 1 -0.000170000 0.000355461 -0.000237464 30 1 -0.000328274 0.000023476 0.000457433 31 1 -0.000011919 -0.000044528 0.000258818 32 1 0.000063220 0.000157469 -0.000183826 33 8 -0.000086837 -0.000227003 0.000514193 34 8 0.000170468 0.000235429 0.000118440 35 8 -0.000496394 -0.000348546 -0.000021906 36 1 -0.000269702 -0.000128187 -0.000502382 37 8 0.000542225 -0.000112109 -0.000064496 38 1 -0.000433225 -0.000033716 -0.000117669 39 6 0.001329798 -0.000108722 0.000346779 40 8 -0.000436416 -0.000078753 -0.000179690 41 8 -0.000821958 -0.000017909 0.000260114 42 6 -0.000077957 0.000163605 -0.000026645 43 1 -0.000186268 -0.000007417 -0.000004340 44 1 0.000147877 0.000004582 -0.000193800 45 1 0.000097735 -0.000082367 0.000190345 46 6 0.000188021 0.000248630 0.000087006 47 6 -0.000174827 0.000179242 0.000116955 48 6 -0.000037161 0.000048797 0.000055172 49 6 0.000273307 0.000352390 -0.000163748 50 6 0.000261199 -0.000263029 0.000129184 51 1 0.000334864 -0.000196776 -0.000171837 52 1 0.000057427 -0.000250156 0.000032043 53 1 -0.000285041 0.000011195 -0.000211891 54 1 -0.000041313 0.000208240 -0.000211384 55 1 -0.000125691 -0.000228377 0.000244659 56 8 0.000380290 0.000014115 0.000206596 57 8 0.000358763 -0.000027472 -0.000360900 58 8 0.000200947 -0.000063401 0.000158717 59 1 0.000010898 -0.000027414 -0.000022623 60 8 0.000372067 -0.000445179 0.000401367 61 1 -0.000429423 0.000188528 -0.000241891 62 6 -0.001629503 -0.000842086 0.000567887 63 8 0.000704272 0.000196839 -0.000047112 64 8 0.000699429 0.000544712 -0.000378239 65 6 -0.000033928 -0.000105068 -0.000144525 66 1 0.000121793 0.000086796 -0.000133766 67 1 -0.000199119 0.000033927 0.000004324 68 1 0.000116859 0.000014722 0.000230730 69 6 -0.000370536 0.000617708 -0.000091542 70 6 0.000461781 0.000227018 0.000463503 71 6 -0.000229674 -0.000373065 0.000350799 72 6 -0.000325318 -0.000134094 -0.000517828 73 6 -0.000331022 0.000222196 -0.000053438 74 1 0.000159768 -0.000294854 0.000071958 75 1 -0.000068760 0.000223814 -0.000314102 76 1 0.000170581 -0.000162557 0.000188872 77 1 -0.000177380 -0.000207817 0.000151529 78 1 -0.000120864 -0.000032721 -0.000146045 79 8 -0.000063243 -0.000291049 -0.000092684 80 8 0.000068009 -0.000067760 -0.000119105 81 1 -0.000159664 0.000056295 -0.000084968 82 8 0.000568484 0.000450555 -0.001050904 83 1 -0.000275813 -0.000325302 0.000770858 84 8 -0.000470607 0.000271753 -0.000096230 85 1 0.000264330 -0.000197681 -0.000193962 86 6 0.000931097 -0.000651432 0.000480082 87 8 0.000062923 0.000322689 0.000215946 88 8 -0.000769969 0.000132676 -0.000024958 89 1 0.000041199 0.000381640 -0.000290870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629503 RMS 0.000355415 Leave Link 716 at Sat Mar 29 11:01:59 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497447 RMS 0.000265951 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 = .26595D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -5.25D-04 DEPred=-7.29D-04 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 2.8798D+00 8.2338D-01 Trust test= 7.20D-01 RLast= 2.74D-01 DXMaxT set to 1.71D+00 ITU= 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00237 0.00317 0.00333 0.00398 0.00478 Eigenvalues --- 0.00506 0.00517 0.00545 0.00555 0.00603 Eigenvalues --- 0.00683 0.00926 0.01052 0.01091 0.01159 Eigenvalues --- 0.01276 0.01294 0.01306 0.01335 0.01361 Eigenvalues --- 0.01372 0.01427 0.01463 0.01466 0.01483 Eigenvalues --- 0.01492 0.01507 0.01520 0.01550 0.01571 Eigenvalues --- 0.01652 0.01709 0.01798 0.01875 0.02101 Eigenvalues --- 0.02169 0.02180 0.02205 0.02289 0.02409 Eigenvalues --- 0.02486 0.03004 0.03082 0.03093 0.03276 Eigenvalues --- 0.03664 0.03721 0.03800 0.04312 0.04354 Eigenvalues --- 0.04468 0.04530 0.04635 0.04687 0.04756 Eigenvalues --- 0.04756 0.04807 0.04846 0.04865 0.04875 Eigenvalues --- 0.04904 0.05046 0.05052 0.05207 0.05225 Eigenvalues --- 0.05314 0.05348 0.05494 0.05665 0.05755 Eigenvalues --- 0.05840 0.05962 0.05994 0.06112 0.06169 Eigenvalues --- 0.06380 0.06571 0.06581 0.06688 0.06766 Eigenvalues --- 0.06805 0.06846 0.06857 0.07008 0.07053 Eigenvalues --- 0.07151 0.07407 0.07498 0.07548 0.07692 Eigenvalues --- 0.08221 0.08325 0.08577 0.09004 0.09235 Eigenvalues --- 0.09448 0.09643 0.10088 0.10235 0.10241 Eigenvalues --- 0.10363 0.10681 0.10688 0.10704 0.10711 Eigenvalues --- 0.11506 0.11621 0.12225 0.12268 0.13391 Eigenvalues --- 0.13948 0.15268 0.15348 0.15547 0.15741 Eigenvalues --- 0.15861 0.15946 0.15972 0.15985 0.15992 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16022 0.16025 Eigenvalues --- 0.16116 0.16139 0.16333 0.16357 0.16610 Eigenvalues --- 0.17001 0.17201 0.17485 0.17541 0.18425 Eigenvalues --- 0.18959 0.19173 0.19532 0.19602 0.20154 Eigenvalues --- 0.20253 0.20599 0.21069 0.21179 0.21353 Eigenvalues --- 0.22121 0.22846 0.23217 0.23874 0.24836 Eigenvalues --- 0.24940 0.24988 0.24992 0.25000 0.25005 Eigenvalues --- 0.25055 0.25105 0.25152 0.25660 0.25709 Eigenvalues --- 0.26068 0.26155 0.26381 0.26596 0.26890 Eigenvalues --- 0.27012 0.27380 0.27453 0.27739 0.27858 Eigenvalues --- 0.27963 0.28295 0.28377 0.28733 0.30037 Eigenvalues --- 0.30116 0.30327 0.30449 0.30507 0.30529 Eigenvalues --- 0.30585 0.30649 0.30716 0.30742 0.30804 Eigenvalues --- 0.30850 0.30887 0.30962 0.31038 0.31087 Eigenvalues --- 0.31111 0.31133 0.31212 0.31365 0.31546 Eigenvalues --- 0.31623 0.31691 0.31779 0.31849 0.31935 Eigenvalues --- 0.31939 0.31946 0.31952 0.32008 0.32555 Eigenvalues --- 0.32927 0.33566 0.33856 0.37028 0.38215 Eigenvalues --- 0.38499 0.38876 0.40662 0.40714 0.40876 Eigenvalues --- 0.40923 0.41117 0.41189 0.41406 0.41561 Eigenvalues --- 0.41676 0.42131 0.42520 0.42796 0.42925 Eigenvalues --- 0.42999 0.43356 0.43564 0.43636 0.44207 Eigenvalues --- 0.44661 0.45106 0.46108 0.46883 0.49224 Eigenvalues --- 0.50770 0.51981 0.52467 0.52826 0.53141 Eigenvalues --- 0.53205 0.53311 0.53392 0.53709 0.53753 Eigenvalues --- 0.53892 0.54145 0.54330 0.54439 0.54756 Eigenvalues --- 0.66709 0.72075 0.87436 0.89940 0.90095 Eigenvalues --- 0.90380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.04900893D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.98D-04 SmlDif= 1.00D-05 RMS Error= 0.1093885875D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.59760 0.17406 0.07029 0.16252 -0.00448 Iteration 1 RMS(Cart)= 0.04247133 RMS(Int)= 0.00026019 Iteration 2 RMS(Cart)= 0.00078008 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002029 ITry= 1 IFail=0 DXMaxC= 2.03D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53484 0.00012 0.00008 -0.00024 -0.00017 2.53467 R2 2.57905 0.00009 -0.00037 0.00156 0.00119 2.58024 R3 2.84794 -0.00014 -0.00069 0.00083 0.00015 2.84809 R4 2.90565 -0.00032 0.00096 -0.00299 -0.00204 2.90362 R5 2.07253 0.00031 0.00020 0.00211 0.00231 2.07484 R6 2.69380 -0.00033 0.00019 -0.00014 0.00006 2.69386 R7 2.67095 -0.00027 0.00043 0.00114 0.00157 2.67252 R8 2.89514 0.00074 0.00055 0.00149 0.00205 2.89719 R9 2.07733 0.00034 0.00033 0.00159 0.00191 2.07924 R10 2.66436 -0.00024 0.00021 -0.00192 -0.00171 2.66265 R11 2.83869 0.00032 0.00050 -0.00128 -0.00078 2.83790 R12 2.07509 0.00031 0.00014 0.00188 0.00202 2.07710 R13 2.71871 -0.00033 0.00085 -0.00312 -0.00227 2.71644 R14 2.04916 0.00012 0.00008 0.00078 0.00087 2.05003 R15 2.71051 0.00024 -0.00108 0.00401 0.00293 2.71344 R16 1.85064 0.00045 0.00013 -0.00008 0.00005 1.85069 R17 1.83326 -0.00005 -0.00002 -0.00020 -0.00022 1.83305 R18 2.54777 0.00074 0.00103 -0.00048 0.00055 2.54832 R19 2.28645 0.00069 0.00056 0.00036 0.00093 2.28738 R20 2.72588 0.00025 -0.00024 0.00078 0.00054 2.72642 R21 2.06327 0.00018 0.00050 0.00049 0.00098 2.06425 R22 2.06650 0.00011 0.00031 0.00060 0.00090 2.06740 R23 2.05915 0.00036 0.00058 0.00059 0.00117 2.06032 R24 2.91134 -0.00069 -0.00016 -0.00100 -0.00116 2.91018 R25 2.06725 0.00046 0.00098 0.00043 0.00141 2.06865 R26 2.70748 -0.00027 0.00046 -0.00199 -0.00152 2.70596 R27 2.87439 0.00002 -0.00022 0.00001 -0.00020 2.87419 R28 2.92846 0.00007 -0.00025 0.00103 0.00077 2.92923 R29 2.06747 0.00025 0.00038 0.00158 0.00196 2.06943 R30 2.67034 -0.00027 0.00077 -0.00145 -0.00068 2.66966 R31 2.67102 0.00049 -0.00014 0.00141 0.00127 2.67229 R32 2.89755 -0.00035 0.00004 -0.00053 -0.00048 2.89707 R33 2.07576 0.00034 0.00087 -0.00001 0.00086 2.07662 R34 2.68326 -0.00049 -0.00058 0.00018 -0.00040 2.68286 R35 2.96051 -0.00082 -0.00012 -0.00129 -0.00141 2.95910 R36 2.06332 0.00048 0.00047 0.00178 0.00224 2.06557 R37 2.70707 0.00009 0.00024 -0.00112 -0.00088 2.70619 R38 2.05438 0.00024 0.00067 0.00000 0.00066 2.05504 R39 2.69721 0.00053 0.00058 -0.00007 0.00051 2.69772 R40 1.83714 -0.00030 0.00050 -0.00188 -0.00137 1.83576 R41 1.83937 0.00009 -0.00028 0.00075 0.00047 1.83983 R42 2.53165 -0.00003 0.00035 -0.00039 -0.00003 2.53162 R43 2.29200 0.00067 0.00034 0.00071 0.00105 2.29305 R44 2.72120 -0.00007 0.00012 -0.00053 -0.00041 2.72078 R45 2.06466 0.00018 0.00031 0.00066 0.00096 2.06562 R46 2.05889 0.00024 0.00035 0.00089 0.00124 2.06014 R47 2.06443 0.00021 0.00032 0.00072 0.00104 2.06547 R48 2.91280 0.00039 0.00120 -0.00241 -0.00121 2.91159 R49 2.07101 0.00038 0.00057 0.00100 0.00157 2.07258 R50 2.71422 -0.00003 -0.00027 0.00054 0.00027 2.71448 R51 2.87438 -0.00005 -0.00044 0.00011 -0.00033 2.87405 R52 2.94176 -0.00032 -0.00025 0.00055 0.00030 2.94206 R53 2.06426 0.00032 0.00057 0.00083 0.00140 2.06566 R54 2.70661 -0.00021 0.00064 -0.00165 -0.00101 2.70560 R55 2.65148 0.00003 -0.00002 0.00110 0.00109 2.65257 R56 2.90383 0.00013 0.00049 -0.00036 0.00012 2.90395 R57 2.07425 0.00024 0.00045 0.00082 0.00127 2.07551 R58 2.67082 -0.00006 -0.00049 0.00080 0.00031 2.67113 R59 2.95337 0.00020 -0.00146 0.00351 0.00205 2.95542 R60 2.06052 0.00031 0.00082 0.00031 0.00112 2.06164 R61 2.68750 0.00021 0.00018 -0.00043 -0.00026 2.68725 R62 2.06539 0.00024 0.00003 0.00182 0.00185 2.06724 R63 2.70553 -0.00075 -0.00037 0.00053 0.00016 2.70569 R64 1.84227 0.00002 -0.00024 0.00043 0.00019 1.84246 R65 1.83568 -0.00021 0.00006 -0.00054 -0.00048 1.83520 R66 2.53939 0.00032 -0.00024 0.00146 0.00122 2.54061 R67 2.28708 0.00032 0.00061 -0.00015 0.00046 2.28754 R68 2.72604 0.00002 0.00007 -0.00033 -0.00026 2.72578 R69 2.06453 0.00019 0.00029 0.00072 0.00101 2.06554 R70 2.06390 0.00020 0.00031 0.00071 0.00102 2.06492 R71 2.05864 0.00026 0.00039 0.00091 0.00130 2.05994 R72 2.91711 -0.00014 -0.00077 0.00179 0.00102 2.91813 R73 2.07072 0.00032 0.00062 0.00077 0.00139 2.07211 R74 2.70230 -0.00005 -0.00045 0.00016 -0.00028 2.70202 R75 2.92381 -0.00048 -0.00127 0.00047 -0.00080 2.92302 R76 2.92876 -0.00016 0.00099 -0.00361 -0.00262 2.92614 R77 2.07005 0.00019 0.00041 0.00075 0.00116 2.07121 R78 2.75017 0.00010 0.00015 -0.00078 -0.00063 2.74954 R79 2.59327 0.00001 0.00007 0.00069 0.00076 2.59403 R80 2.91305 0.00007 -0.00016 0.00115 0.00099 2.91404 R81 2.07037 0.00025 0.00030 0.00112 0.00142 2.07179 R82 2.70905 0.00015 -0.00017 0.00017 0.00000 2.70905 R83 2.90696 -0.00055 -0.00008 0.00012 0.00003 2.90699 R84 2.06961 0.00028 0.00051 0.00097 0.00148 2.07109 R85 2.66812 -0.00002 -0.00025 0.00000 -0.00026 2.66786 R86 2.06936 0.00030 0.00035 0.00119 0.00154 2.07090 R87 1.85013 -0.00012 -0.00017 0.00002 -0.00015 1.84998 R88 1.82822 -0.00018 0.00001 -0.00030 -0.00029 1.82793 R89 1.84765 -0.00018 -0.00031 0.00027 -0.00004 1.84761 R90 2.52721 0.00026 0.00054 0.00016 0.00070 2.52791 R91 2.28833 0.00052 0.00031 0.00077 0.00108 2.28941 R92 1.85927 0.00019 -0.00008 0.00043 0.00035 1.85962 A1 2.17048 -0.00010 0.00079 -0.00232 -0.00145 2.16903 A2 2.11554 0.00033 -0.00026 0.00137 0.00107 2.11661 A3 1.99689 -0.00023 -0.00056 0.00092 0.00032 1.99721 A4 1.88807 0.00023 0.00215 -0.00455 -0.00241 1.88566 A5 1.95577 0.00022 0.00048 -0.00016 0.00043 1.95620 A6 1.98119 -0.00048 -0.00087 0.00127 0.00036 1.98155 A7 1.88871 -0.00008 -0.00010 -0.00031 -0.00042 1.88829 A8 1.84493 0.00037 -0.00117 0.00457 0.00341 1.84835 A9 1.89980 -0.00024 -0.00054 -0.00066 -0.00124 1.89856 A10 1.89328 -0.00019 0.00123 -0.00151 -0.00019 1.89309 A11 1.86684 0.00023 0.00014 0.00091 0.00103 1.86787 A12 1.97349 -0.00029 -0.00168 0.00213 0.00043 1.97392 A13 1.88480 0.00003 0.00109 -0.00243 -0.00136 1.88344 A14 1.88535 0.00041 -0.00017 0.00187 0.00168 1.88703 A15 1.95746 -0.00019 -0.00044 -0.00125 -0.00168 1.95578 A16 1.92581 -0.00008 -0.00089 0.00336 0.00255 1.92836 A17 1.87439 0.00015 0.00263 -0.00422 -0.00162 1.87278 A18 1.85366 0.00011 0.00014 0.00026 0.00039 1.85405 A19 1.91765 -0.00004 0.00033 -0.00110 -0.00079 1.91685 A20 1.96194 0.00006 -0.00024 0.00004 -0.00022 1.96173 A21 1.92754 -0.00020 -0.00187 0.00154 -0.00031 1.92723 A22 2.12118 0.00001 -0.00057 0.00099 0.00050 2.12168 A23 2.05739 0.00008 -0.00025 0.00190 0.00161 2.05900 A24 2.10408 -0.00009 0.00077 -0.00277 -0.00205 2.10203 A25 2.03949 0.00004 0.00123 -0.00138 0.00000 2.03949 A26 2.11761 -0.00130 -0.00043 0.00195 0.00152 2.11914 A27 1.86351 0.00025 0.00017 -0.00180 -0.00164 1.86188 A28 1.87860 0.00011 -0.00048 0.00169 0.00121 1.87981 A29 2.07916 0.00054 -0.00035 0.00357 0.00321 2.08238 A30 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1.59902 0.00000 0.00175 -0.00394 -0.00219 1.59683 D139 -0.45037 -0.00005 0.00071 -0.00256 -0.00186 -0.45223 D140 -2.59067 0.00007 0.00162 -0.00303 -0.00140 -2.59207 D141 -0.42879 -0.00007 0.00150 -0.00337 -0.00187 -0.43066 D142 -2.47818 -0.00012 0.00046 -0.00200 -0.00154 -2.47972 D143 1.66471 0.00000 0.00138 -0.00246 -0.00108 1.66363 D144 -2.55173 0.00018 0.00235 -0.00296 -0.00061 -2.55234 D145 1.68206 0.00013 0.00131 -0.00158 -0.00027 1.68179 D146 -0.45823 0.00025 0.00223 -0.00204 0.00018 -0.45805 D147 -0.72664 0.00008 -0.00034 0.00234 0.00200 -0.72464 D148 -2.82483 -0.00001 -0.00038 0.00214 0.00177 -2.82306 D149 1.38669 0.00000 -0.00133 0.00361 0.00228 1.38897 D150 -2.37447 -0.00033 -0.00275 -0.00792 -0.01066 -2.38513 D151 -0.23681 -0.00027 -0.00290 -0.00620 -0.00910 -0.24590 D152 1.76651 -0.00050 -0.00258 -0.00776 -0.01034 1.75617 D153 1.06107 -0.00008 0.00117 -0.00696 -0.00580 1.05527 D154 -3.12566 -0.00007 0.00010 -0.00323 -0.00314 -3.12880 D155 -1.10312 -0.00016 -0.00059 -0.00362 -0.00421 -1.10734 D156 3.10152 -0.00001 0.00142 -0.00688 -0.00545 3.09606 D157 -1.08521 0.00000 0.00036 -0.00315 -0.00279 -1.08800 D158 0.93732 -0.00008 -0.00033 -0.00354 -0.00386 0.93346 D159 -1.08002 0.00007 0.00228 -0.00943 -0.00716 -1.08718 D160 1.01643 0.00008 0.00121 -0.00570 -0.00449 1.01194 D161 3.03897 0.00000 0.00052 -0.00609 -0.00557 3.03340 D162 1.14640 0.00006 -0.00008 0.00072 0.00064 1.14704 D163 -3.03174 -0.00011 -0.00071 0.00305 0.00235 -3.02939 D164 -0.95943 0.00008 0.00093 -0.00040 0.00053 -0.95890 D165 -2.60805 0.00001 -0.00739 0.02470 0.01731 -2.59074 D166 -0.52885 0.00012 -0.00519 0.01921 0.01402 -0.51483 D167 1.55514 0.00009 -0.00546 0.01944 0.01398 1.56912 D168 1.57607 -0.00006 -0.00680 0.02160 0.01480 1.59087 D169 -2.62791 0.00005 -0.00460 0.01611 0.01151 -2.61640 D170 -0.54392 0.00002 -0.00487 0.01634 0.01147 -0.53245 D171 -0.46776 -0.00003 -0.00597 0.02090 0.01493 -0.45282 D172 1.61145 0.00008 -0.00377 0.01542 0.01164 1.62309 D173 -2.58775 0.00005 -0.00404 0.01564 0.01160 -2.57615 D174 1.37890 0.00033 -0.00915 0.03846 0.02932 1.40822 D175 -0.76821 0.00023 -0.01013 0.03939 0.02926 -0.73895 D176 -2.84463 0.00029 -0.00932 0.03811 0.02879 -2.81584 D177 2.67530 0.00032 -0.00104 0.00492 0.00387 2.67917 D178 -1.50302 0.00011 -0.00063 0.00452 0.00389 -1.49912 D179 0.60312 -0.00004 -0.00184 0.00648 0.00463 0.60775 D180 -3.13591 -0.00039 -0.00157 -0.01737 -0.01891 3.12836 D181 0.03238 0.00038 0.00417 0.01122 0.01535 0.04773 D182 -1.05571 -0.00003 0.00003 -0.00178 -0.00174 -1.05745 D183 1.04831 0.00000 0.00019 -0.00173 -0.00153 1.04678 D184 3.13373 -0.00002 0.00009 -0.00170 -0.00161 3.13212 D185 -2.60568 -0.00021 0.00325 0.00271 0.00597 -2.59971 D186 1.55846 0.00026 0.00428 0.00018 0.00446 1.56293 D187 -0.53421 0.00005 0.00320 0.00208 0.00528 -0.52893 D188 1.64908 -0.00035 0.00243 0.00201 0.00444 1.65352 D189 -0.46997 0.00013 0.00346 -0.00052 0.00294 -0.46703 D190 -2.56265 -0.00009 0.00238 0.00138 0.00376 -2.55889 D191 -0.54339 -0.00012 0.00319 0.00351 0.00670 -0.53670 D192 -2.66244 0.00035 0.00422 0.00097 0.00519 -2.65725 D193 1.52807 0.00013 0.00314 0.00287 0.00601 1.53408 D194 -0.63375 -0.00006 -0.00304 0.00283 -0.00021 -0.63396 D195 -2.69278 -0.00022 -0.00372 0.00118 -0.00254 -2.69532 D196 1.58585 -0.00013 -0.00410 0.00346 -0.00065 1.58520 D197 2.45735 -0.00036 -0.00655 -0.01205 -0.01860 2.43875 D198 -0.71513 0.00016 0.00765 0.00134 0.00900 -0.70612 D199 -1.75126 -0.00027 -0.00662 -0.01041 -0.01704 -1.76829 D200 1.35945 0.00025 0.00758 0.00299 0.01057 1.37002 D201 0.23339 -0.00040 -0.00613 -0.01291 -0.01905 0.21434 D202 -2.93909 0.00012 0.00806 0.00048 0.00855 -2.93054 D203 1.53166 -0.00006 0.00492 -0.01076 -0.00583 1.52582 D204 -0.56965 -0.00005 0.00555 -0.01298 -0.00742 -0.57707 D205 -2.65763 0.00001 0.00464 -0.00967 -0.00502 -2.66265 D206 -0.55162 0.00007 0.00482 -0.00976 -0.00494 -0.55656 D207 -2.65292 0.00008 0.00544 -0.01198 -0.00654 -2.65946 D208 1.54229 0.00014 0.00454 -0.00867 -0.00413 1.53816 D209 -2.63525 -0.00010 0.00447 -0.00978 -0.00530 -2.64055 D210 1.54663 -0.00009 0.00510 -0.01200 -0.00690 1.53973 D211 -0.54135 -0.00003 0.00420 -0.00869 -0.00449 -0.54584 D212 1.18820 -0.00014 -0.00154 0.00262 0.00109 1.18929 D213 -0.92113 -0.00003 -0.00190 0.00440 0.00250 -0.91863 D214 -2.97016 0.00009 -0.00115 0.00364 0.00249 -2.96767 D215 0.63373 -0.00007 0.00110 -0.00156 -0.00045 0.63327 D216 2.77453 -0.00005 0.00096 -0.00141 -0.00045 2.77408 D217 -1.45927 -0.00013 0.00026 -0.00065 -0.00039 -1.45966 D218 -0.49473 -0.00013 -0.00383 0.01007 0.00624 -0.48849 D219 1.54759 -0.00004 -0.00246 0.00911 0.00665 1.55424 D220 -2.71493 0.00013 -0.00128 0.00680 0.00552 -2.70941 D221 1.59788 -0.00012 -0.00450 0.01227 0.00777 1.60565 D222 -2.64299 -0.00004 -0.00313 0.01131 0.00818 -2.63481 D223 -0.62232 0.00014 -0.00195 0.00900 0.00705 -0.61527 D224 -2.58267 -0.00001 -0.00510 0.01374 0.00864 -2.57402 D225 -0.54035 0.00007 -0.00373 0.01278 0.00905 -0.53130 D226 1.48032 0.00024 -0.00255 0.01047 0.00792 1.48824 D227 2.03881 0.00049 -0.02207 0.06776 0.04568 2.08449 D228 -2.11638 0.00046 -0.02157 0.06735 0.04578 -2.07060 D229 -0.02660 0.00055 -0.02258 0.07006 0.04747 0.02088 D230 -1.05899 -0.00022 -0.00029 -0.00735 -0.00763 -1.06663 D231 1.02951 -0.00004 -0.00011 -0.00649 -0.00660 1.02291 D232 3.12042 0.00010 0.00135 -0.00930 -0.00794 3.11248 D233 -3.08750 -0.00028 -0.00158 -0.00771 -0.00928 -3.09678 D234 -0.99900 -0.00010 -0.00140 -0.00685 -0.00824 -1.00724 D235 1.09192 0.00004 0.00007 -0.00966 -0.00959 1.08233 D236 1.16209 -0.00041 -0.00207 -0.00639 -0.00846 1.15363 D237 -3.03259 -0.00022 -0.00189 -0.00554 -0.00743 -3.04002 D238 -0.94168 -0.00008 -0.00043 -0.00834 -0.00877 -0.95045 D239 1.06821 0.00003 -0.00318 0.00635 0.00317 1.07138 D240 -1.13664 0.00005 -0.00108 0.00219 0.00111 -1.13553 D241 3.09426 0.00005 -0.00184 0.00441 0.00257 3.09683 D242 -0.01884 -0.00005 0.00526 0.00401 0.00925 -0.00958 D243 -3.12986 -0.00056 -0.00880 -0.00929 -0.01808 3.13525 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.203182 0.001800 NO RMS Displacement 0.042542 0.001200 NO Predicted change in Energy=-2.822710D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:01:59 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.485091 0.163331 0.944710 2 6 0 -5.953159 0.115427 -0.873492 3 6 0 -6.665039 1.354486 -1.438187 4 6 0 -8.172166 1.196897 -1.205340 5 6 0 -8.441689 0.734303 0.197738 6 1 0 -6.489158 1.359937 -2.524314 7 1 0 -8.632828 2.181474 -1.368261 8 1 0 -9.417420 0.883600 0.647747 9 1 0 -6.332311 -0.766736 -1.405978 10 8 0 -6.207667 -0.061202 0.517970 11 8 0 -4.554564 0.123144 -1.083121 12 8 0 -6.250769 2.555578 -0.829021 13 1 0 -5.365310 2.763924 -1.191883 14 8 0 -8.634778 0.257530 -2.190183 15 1 0 -9.489215 -0.088984 -1.888890 16 6 0 -7.748841 -0.253257 2.368921 17 8 0 -7.037444 -1.266854 2.902798 18 8 0 -8.568047 0.328980 3.043488 19 6 0 -6.447554 -2.316952 2.108519 20 1 0 -6.473170 -3.201959 2.748319 21 1 0 -7.034187 -2.509274 1.205325 22 1 0 -5.419903 -2.080240 1.831754 23 6 0 -2.384575 -0.348568 -0.214398 24 6 0 -0.904663 1.388905 -0.828729 25 6 0 -1.776056 2.267883 0.104449 26 6 0 -3.260139 2.031216 -0.198484 27 6 0 -3.644471 0.520888 -0.046151 28 1 0 -1.828243 -0.362869 0.728272 29 1 0 -1.535636 3.321474 -0.094854 30 1 0 -3.855818 2.627789 0.497237 31 1 0 -4.084109 0.341324 0.932155 32 1 0 -0.664166 1.918907 -1.756355 33 8 0 -1.563475 0.210778 -1.245587 34 8 0 0.285764 1.117014 -0.115510 35 8 0 -1.579925 1.963577 1.477220 36 1 0 -0.634924 1.764414 1.582153 37 8 0 -3.551718 2.516536 -1.513866 38 1 0 -3.567734 1.737390 -2.097446 39 6 0 -2.744336 -1.797057 -0.507239 40 8 0 -2.149028 -2.289419 -1.601731 41 8 0 -3.485408 -2.433676 0.212445 42 6 0 -2.451020 -3.666416 -1.894368 43 1 0 -3.523905 -3.792566 -2.061181 44 1 0 -1.890180 -3.899166 -2.799780 45 1 0 -2.138359 -4.309677 -1.067867 46 6 0 2.668962 0.938241 -0.398443 47 6 0 3.536188 -1.085173 0.456131 48 6 0 2.608828 -1.761892 -0.595486 49 6 0 1.212241 -1.124769 -0.524165 50 6 0 1.291359 0.405523 -0.836982 51 1 0 3.380863 0.736663 -1.208045 52 1 0 2.518917 -2.822549 -0.324898 53 1 0 0.556366 -1.605963 -1.251145 54 1 0 1.171159 0.574899 -1.911023 55 1 0 3.510831 -1.621719 1.408150 56 8 0 3.092880 0.236820 0.781247 57 8 0 4.844185 -1.037217 -0.050974 58 8 0 3.089335 -1.615092 -1.916675 59 1 0 3.925804 -2.113310 -1.968633 60 8 0 0.637024 -1.379095 0.751222 61 1 0 1.011634 -0.733669 1.372683 62 6 0 2.661802 2.444727 -0.189801 63 8 0 3.262193 2.824874 0.951477 64 8 0 2.212379 3.206841 -1.015959 65 6 0 3.292985 4.248621 1.180759 66 1 0 3.839198 4.752562 0.379246 67 1 0 2.276292 4.646681 1.224287 68 1 0 3.798084 4.376244 2.138278 69 6 0 7.094635 -1.905057 -0.010969 70 6 0 7.471194 0.410203 -0.586392 71 6 0 6.888850 0.965110 0.736724 72 6 0 6.368476 -0.158569 1.655663 73 6 0 5.915335 -1.378661 0.835634 74 1 0 7.641900 -2.645289 0.584763 75 1 0 6.062116 1.642359 0.492160 76 1 0 7.215461 -0.470540 2.277314 77 1 0 5.579619 -2.169562 1.515857 78 1 0 6.685394 0.298316 -1.342236 79 8 0 8.056762 -0.897251 -0.332057 80 8 0 8.452483 1.223366 -1.096436 81 1 0 8.929389 1.565302 -0.312847 82 8 0 7.930826 1.677364 1.416501 83 1 0 7.658989 2.599458 1.523809 84 8 0 5.374525 0.292250 2.551160 85 1 0 4.614491 0.618969 2.030078 86 6 0 6.634144 -2.617490 -1.304398 87 8 0 7.398233 -2.335965 -2.365712 88 8 0 5.679700 -3.361520 -1.360962 89 1 0 8.092112 -1.710946 -2.055428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1344669 0.0223590 0.0212679 Leave Link 202 at Sat Mar 29 11:01:59 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7762.0010647624 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:01:59 2014, MaxMem= 1048576000 cpu: 0.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 683 696 706 711 714 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:02:02 2014, MaxMem= 1048576000 cpu: 21.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:02:02 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.002708 0.000918 0.000874 Rot= 1.000000 -0.000125 0.000065 -0.000206 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= -2856.86240587317 Leave Link 401 at Sat Mar 29 11:02:08 2014, MaxMem= 1048576000 cpu: 44.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95930946929 DIIS: error= 1.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95930946929 IErMin= 1 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-03 BMatP= 3.88D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.356 Goal= None Shift= 0.000 GapD= 1.356 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.30D-04 MaxDP=7.62D-03 OVMax= 8.57D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.30D-04 CP: 1.00D+00 E= -2856.96618240383 Delta-E= -0.006872934540 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96618240383 IErMin= 2 ErrMin= 2.33D-04 ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-05 BMatP= 3.88D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: -0.496D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.495D-01 0.105D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=1.92D-03 DE=-6.87D-03 OVMax= 2.50D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.50D-05 CP: 1.00D+00 1.07D+00 E= -2856.96613162007 Delta-E= 0.000050783761 Rises=F Damp=F DIIS: error= 4.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96618240383 IErMin= 2 ErrMin= 2.33D-04 ErrMax= 4.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 8.62D-05 IDIUse=3 WtCom= 3.28D-01 WtEn= 6.72D-01 Coeff-Com: -0.484D-01 0.676D+00 0.373D+00 Coeff-En: 0.000D+00 0.615D+00 0.385D+00 Coeff: -0.159D-01 0.635D+00 0.381D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.52D-03 DE= 5.08D-05 OVMax= 2.10D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.79D-06 CP: 1.00D+00 1.08D+00 3.94D-01 E= -2856.96628067900 Delta-E= -0.000149058933 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96628067900 IErMin= 4 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 8.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.186D-01 0.212D+00 0.227D+00 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.305D-01 0.970D+00 Coeff: -0.186D-01 0.212D+00 0.227D+00 0.580D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=5.17D-04 DE=-1.49D-04 OVMax= 5.83D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96603995584 Delta-E= 0.000240723166 Rises=F Damp=F DIIS: error= 7.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96603995584 IErMin= 1 ErrMin= 7.96D-05 ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-06 BMatP= 8.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=5.17D-04 DE= 2.41D-04 OVMax= 4.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.96604233392 Delta-E= -0.000002378083 Rises=F Damp=F DIIS: error= 6.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96604233392 IErMin= 2 ErrMin= 6.73D-05 ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 8.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D+00 0.537D+00 Coeff: 0.463D+00 0.537D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=4.38D-04 DE=-2.38D-06 OVMax= 4.86D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.38D-06 CP: 1.00D+00 9.75D-01 E= -2856.96604520149 Delta-E= -0.000002867575 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96604520149 IErMin= 3 ErrMin= 5.44D-05 ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 6.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-01 0.399D+00 0.580D+00 Coeff: 0.211D-01 0.399D+00 0.580D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.22D-04 DE=-2.87D-06 OVMax= 2.59D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.13D-07 CP: 1.00D+00 9.93D-01 6.23D-01 E= -2856.96604738468 Delta-E= -0.000002183182 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96604738468 IErMin= 4 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 3.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.245D+00 0.390D+00 0.370D+00 Coeff: -0.551D-02 0.245D+00 0.390D+00 0.370D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=4.15D-05 DE=-2.18D-06 OVMax= 5.99D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 9.94D-01 6.24D-01 4.00D-01 E= -2856.96604760050 Delta-E= -0.000000215819 Rises=F Damp=F DIIS: error= 8.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96604760050 IErMin= 5 ErrMin= 8.51D-07 ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 2.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.113D+00 0.180D+00 0.179D+00 0.531D+00 Coeff: -0.296D-02 0.113D+00 0.180D+00 0.179D+00 0.531D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.37D-08 MaxDP=3.53D-06 DE=-2.16D-07 OVMax= 4.25D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.66D-08 CP: 1.00D+00 9.94D-01 6.23D-01 3.99D-01 8.18D-01 E= -2856.96604760135 Delta-E= -0.000000000855 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96604760135 IErMin= 6 ErrMin= 4.91D-07 ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-03 0.257D-01 0.416D-01 0.437D-01 0.288D+00 0.602D+00 Coeff: -0.792D-03 0.257D-01 0.416D-01 0.437D-01 0.288D+00 0.602D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=2.32D-06 DE=-8.55D-10 OVMax= 2.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 9.94D-01 6.23D-01 3.98D-01 8.61D-01 CP: 7.79D-01 E= -2856.96604760158 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96604760158 IErMin= 7 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-04-0.115D-03 0.121D-03 0.169D-02 0.109D+00 0.395D+00 Coeff-Com: 0.495D+00 Coeff: -0.787D-04-0.115D-03 0.121D-03 0.169D-02 0.109D+00 0.395D+00 Coeff: 0.495D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.27D-09 MaxDP=1.11D-06 DE=-2.27D-10 OVMax= 1.27D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.76D-09 CP: 1.00D+00 9.94D-01 6.23D-01 4.00D-01 8.71D-01 CP: 8.34D-01 6.20D-01 E= -2856.96604760175 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96604760175 IErMin= 8 ErrMin= 6.00D-08 ErrMax= 6.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-12 BMatP= 5.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-04-0.296D-02-0.462D-02-0.396D-02 0.311D-01 0.163D+00 Coeff-Com: 0.295D+00 0.522D+00 Coeff: 0.394D-04-0.296D-02-0.462D-02-0.396D-02 0.311D-01 0.163D+00 Coeff: 0.295D+00 0.522D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.92D-09 MaxDP=2.62D-07 DE=-1.69D-10 OVMax= 3.69D-07 SCF Done: E(RB3LYP) = -2856.96604760 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0087 KE= 2.832456893946D+03 PE=-2.221658330143D+04 EE= 8.765159295120D+03 Leave Link 502 at Sat Mar 29 11:05:29 2014, MaxMem= 1048576000 cpu: 1604.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:05:30 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:05:30 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:06:26 2014, MaxMem= 1048576000 cpu: 445.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.74747402D+00 1.24727934D-01-4.57305599D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269104 -0.000512797 -0.000040549 2 6 -0.000672735 -0.000650815 0.000181767 3 6 0.000077481 0.000235298 -0.000149362 4 6 -0.000082930 0.000435090 -0.000303033 5 6 -0.000110496 -0.000082891 0.000394854 6 1 -0.000138228 -0.000064715 0.000164782 7 1 -0.000083148 -0.000335171 0.000046036 8 1 0.000218963 0.000116805 0.000031068 9 1 0.000577115 0.000154719 0.000179825 10 8 0.000453939 0.000579096 0.000159881 11 8 0.000318337 -0.000250110 -0.000395059 12 8 0.000118794 -0.000245500 -0.000035512 13 1 0.000507748 0.000715028 0.000173753 14 8 -0.000107233 -0.000029014 -0.000255639 15 1 -0.000058376 0.000003909 -0.000002096 16 6 0.000740305 0.000379727 0.000347331 17 8 -0.000402285 -0.000392339 -0.000369242 18 8 -0.000153215 0.000029893 -0.000247188 19 6 0.000033932 0.000194241 0.000004051 20 1 0.000099356 0.000157280 -0.000124168 21 1 0.000078910 -0.000072420 0.000112455 22 1 -0.000113236 -0.000035428 0.000020645 23 6 0.000618961 0.000123160 0.000317212 24 6 -0.001018233 0.000092389 -0.000415467 25 6 0.000856161 0.000694403 0.000144523 26 6 -0.000495747 -0.000011708 0.000640650 27 6 0.000004080 -0.000274573 0.000438122 28 1 -0.000547540 0.000178496 -0.000082263 29 1 -0.000168832 -0.000004054 -0.000481691 30 1 0.000061651 -0.000244930 -0.000070796 31 1 -0.000068637 -0.000060255 -0.000040062 32 1 -0.000093879 -0.000159239 0.000395235 33 8 0.000079973 -0.000015300 0.000372973 34 8 0.000356905 0.000450803 -0.000178956 35 8 -0.001157335 -0.000690527 0.000319846 36 1 0.000510307 0.000195296 -0.000459629 37 8 0.000205869 -0.000140245 -0.000392515 38 1 -0.000259759 -0.000086103 -0.000160990 39 6 -0.000817188 -0.000257185 -0.001416015 40 8 0.000208075 0.000157139 0.000541341 41 8 0.000443663 0.000251031 0.000468094 42 6 -0.000041100 -0.000039577 -0.000092072 43 1 0.000152730 0.000002735 0.000049162 44 1 -0.000088284 0.000032233 0.000177328 45 1 -0.000030037 0.000069354 -0.000113728 46 6 -0.000666561 0.000023985 0.000416263 47 6 0.000209161 -0.000083415 0.000684480 48 6 0.000108576 -0.000410846 -0.000096685 49 6 -0.000080221 0.000250534 -0.000396849 50 6 0.000725703 -0.000649081 -0.000194910 51 1 -0.000123115 0.000240011 0.000088876 52 1 0.000083322 0.000198637 -0.000002863 53 1 0.000028535 0.000112881 0.000027062 54 1 -0.000186925 0.000197497 0.000337660 55 1 -0.000099159 -0.000105707 -0.000274642 56 8 -0.000285436 0.000475269 -0.000191625 57 8 -0.000014857 -0.000162846 -0.000152360 58 8 0.000368911 -0.000171901 0.000263510 59 1 0.000142611 0.000129249 -0.000067598 60 8 0.000217018 -0.000469259 0.000617352 61 1 -0.000235385 0.000106026 -0.000146908 62 6 0.001836560 0.000266487 -0.001487803 63 8 -0.000329614 -0.000157020 0.000495446 64 8 -0.000768525 -0.000303769 0.000604947 65 6 -0.000015010 0.000207906 0.000025534 66 1 -0.000070281 -0.000083507 0.000108903 67 1 0.000187937 -0.000041049 0.000016289 68 1 -0.000134581 -0.000004344 -0.000148998 69 6 0.000707200 -0.000837314 -0.000087936 70 6 0.000323841 0.000372261 0.000235238 71 6 -0.000329010 -0.000070252 0.000325419 72 6 -0.000047592 -0.000111694 -0.000000033 73 6 -0.000359446 -0.000126641 -0.000132753 74 1 -0.000152596 0.000192267 0.000117135 75 1 0.000273983 -0.000179723 -0.000223929 76 1 -0.000099308 0.000055263 -0.000241930 77 1 -0.000035006 0.000200904 -0.000114121 78 1 0.000191400 0.000076552 0.000024822 79 8 0.000033484 0.000001536 0.000227802 80 8 -0.000170993 -0.000307898 -0.000258887 81 1 -0.000361274 0.000094048 0.000000127 82 8 0.000583303 0.000561467 -0.000856193 83 1 -0.000244410 -0.000354805 0.000785164 84 8 -0.000207634 0.000156479 0.000051851 85 1 -0.000059059 -0.000182890 -0.000000847 86 6 -0.001806977 0.001543630 -0.000836464 87 8 0.000225737 -0.000555556 0.000070612 88 8 0.000959768 -0.000471985 0.000338349 89 1 -0.000069774 -0.000214616 0.000196592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836560 RMS 0.000396906 Leave Link 716 at Sat Mar 29 11:06:26 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 0.002196963 RMS 0.000255926 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 = .25593D-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 DE= -2.08D-04 DEPred=-2.82D-04 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 2.8798D+00 5.8920D-01 Trust test= 7.36D-01 RLast= 1.96D-01 DXMaxT set to 1.71D+00 ITU= 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00193 0.00300 0.00333 0.00396 0.00405 Eigenvalues --- 0.00483 0.00507 0.00519 0.00554 0.00589 Eigenvalues --- 0.00673 0.00825 0.01053 0.01071 0.01185 Eigenvalues --- 0.01276 0.01293 0.01309 0.01352 0.01361 Eigenvalues --- 0.01375 0.01428 0.01464 0.01473 0.01491 Eigenvalues --- 0.01505 0.01516 0.01532 0.01550 0.01604 Eigenvalues --- 0.01652 0.01715 0.01865 0.02056 0.02126 Eigenvalues --- 0.02170 0.02205 0.02238 0.02384 0.02479 Eigenvalues --- 0.02800 0.03018 0.03084 0.03134 0.03603 Eigenvalues --- 0.03715 0.03796 0.03988 0.04314 0.04354 Eigenvalues --- 0.04471 0.04530 0.04625 0.04681 0.04755 Eigenvalues --- 0.04757 0.04821 0.04847 0.04871 0.04902 Eigenvalues --- 0.04930 0.05041 0.05094 0.05217 0.05254 Eigenvalues --- 0.05312 0.05351 0.05512 0.05695 0.05764 Eigenvalues --- 0.05844 0.05970 0.06014 0.06127 0.06171 Eigenvalues --- 0.06431 0.06577 0.06641 0.06690 0.06760 Eigenvalues --- 0.06802 0.06852 0.06864 0.07021 0.07058 Eigenvalues --- 0.07164 0.07416 0.07497 0.07594 0.07690 Eigenvalues --- 0.08243 0.08349 0.08588 0.09114 0.09240 Eigenvalues --- 0.09487 0.09708 0.10086 0.10235 0.10242 Eigenvalues --- 0.10363 0.10684 0.10691 0.10709 0.10714 Eigenvalues --- 0.11531 0.11641 0.12252 0.12325 0.13406 Eigenvalues --- 0.13995 0.15295 0.15366 0.15542 0.15814 Eigenvalues --- 0.15861 0.15947 0.15974 0.15992 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16024 0.16055 Eigenvalues --- 0.16130 0.16214 0.16343 0.16367 0.16672 Eigenvalues --- 0.17088 0.17299 0.17521 0.17858 0.18434 Eigenvalues --- 0.19034 0.19169 0.19573 0.19909 0.20187 Eigenvalues --- 0.20289 0.20613 0.21074 0.21123 0.21383 Eigenvalues --- 0.22261 0.23182 0.23657 0.23912 0.24828 Eigenvalues --- 0.24948 0.24986 0.24991 0.25004 0.25033 Eigenvalues --- 0.25104 0.25138 0.25276 0.25672 0.25717 Eigenvalues --- 0.26103 0.26138 0.26471 0.26744 0.26915 Eigenvalues --- 0.26989 0.27380 0.27459 0.27738 0.27882 Eigenvalues --- 0.28054 0.28329 0.28424 0.28738 0.30046 Eigenvalues --- 0.30114 0.30352 0.30451 0.30507 0.30536 Eigenvalues --- 0.30590 0.30647 0.30717 0.30739 0.30805 Eigenvalues --- 0.30868 0.30887 0.31032 0.31047 0.31109 Eigenvalues --- 0.31129 0.31141 0.31212 0.31365 0.31576 Eigenvalues --- 0.31619 0.31710 0.31779 0.31853 0.31935 Eigenvalues --- 0.31939 0.31947 0.31964 0.32004 0.32597 Eigenvalues --- 0.33413 0.33571 0.34294 0.37064 0.38213 Eigenvalues --- 0.38470 0.38873 0.40661 0.40717 0.40877 Eigenvalues --- 0.40933 0.41157 0.41357 0.41413 0.41544 Eigenvalues --- 0.41722 0.42214 0.42530 0.42797 0.42930 Eigenvalues --- 0.43173 0.43424 0.43567 0.44093 0.44283 Eigenvalues --- 0.44714 0.45378 0.46447 0.46991 0.49207 Eigenvalues --- 0.50907 0.51982 0.52426 0.52843 0.53141 Eigenvalues --- 0.53212 0.53345 0.53394 0.53695 0.53755 Eigenvalues --- 0.54065 0.54197 0.54383 0.54463 0.54752 Eigenvalues --- 0.67373 0.72817 0.87768 0.89973 0.90121 Eigenvalues --- 0.90371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.39268394D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.72D-04 SmlDif= 1.00D-05 RMS Error= 0.1092939411D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.02127 0.32823 -0.16889 -0.13320 -0.04742 Iteration 1 RMS(Cart)= 0.07965811 RMS(Int)= 0.00101100 Iteration 2 RMS(Cart)= 0.00270735 RMS(Int)= 0.00003261 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00003260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003260 ITry= 1 IFail=0 DXMaxC= 4.50D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53467 -0.00001 -0.00007 -0.00008 -0.00012 2.53455 R2 2.58024 -0.00018 0.00047 0.00079 0.00126 2.58150 R3 2.84809 -0.00038 0.00034 -0.00039 -0.00004 2.84805 R4 2.90362 0.00038 -0.00087 -0.00140 -0.00229 2.90133 R5 2.07484 -0.00041 -0.00023 0.00120 0.00097 2.07581 R6 2.69386 -0.00027 -0.00003 -0.00046 -0.00052 2.69334 R7 2.67252 -0.00067 0.00005 0.00113 0.00119 2.67371 R8 2.89719 0.00026 -0.00025 0.00401 0.00375 2.90094 R9 2.07924 -0.00019 -0.00009 0.00124 0.00114 2.08039 R10 2.66265 0.00065 -0.00069 -0.00128 -0.00196 2.66069 R11 2.83790 0.00038 -0.00033 0.00027 -0.00003 2.83787 R12 2.07710 -0.00027 -0.00005 0.00127 0.00122 2.07833 R13 2.71644 0.00024 -0.00074 -0.00221 -0.00295 2.71348 R14 2.05003 -0.00017 -0.00006 0.00053 0.00046 2.05049 R15 2.71344 -0.00066 0.00079 0.00380 0.00459 2.71803 R16 1.85069 0.00055 -0.00006 0.00088 0.00082 1.85152 R17 1.83305 0.00005 0.00000 -0.00011 -0.00011 1.83293 R18 2.54832 -0.00019 -0.00074 -0.00030 -0.00104 2.54728 R19 2.28738 -0.00002 -0.00034 0.00059 0.00026 2.28764 R20 2.72642 -0.00013 0.00008 0.00060 0.00068 2.72710 R21 2.06425 -0.00020 -0.00035 0.00020 -0.00016 2.06409 R22 2.06740 -0.00012 -0.00013 0.00059 0.00046 2.06786 R23 2.06032 -0.00012 -0.00032 0.00064 0.00032 2.06064 R24 2.91018 -0.00048 0.00050 -0.00350 -0.00299 2.90719 R25 2.06865 -0.00035 -0.00062 -0.00009 -0.00071 2.06795 R26 2.70596 -0.00028 -0.00041 -0.00246 -0.00287 2.70309 R27 2.87419 -0.00010 0.00022 -0.00026 -0.00004 2.87415 R28 2.92923 -0.00022 0.00053 -0.00008 0.00045 2.92967 R29 2.06943 -0.00043 -0.00027 0.00089 0.00062 2.07005 R30 2.66966 -0.00038 0.00010 -0.00267 -0.00257 2.66709 R31 2.67229 0.00054 -0.00005 0.00337 0.00332 2.67561 R32 2.89707 -0.00014 0.00029 -0.00173 -0.00144 2.89563 R33 2.07662 0.00005 -0.00084 0.00068 -0.00016 2.07646 R34 2.68286 -0.00011 0.00041 -0.00028 0.00013 2.68299 R35 2.95910 -0.00046 -0.00027 -0.00087 -0.00115 2.95795 R36 2.06557 -0.00021 -0.00025 0.00155 0.00129 2.06686 R37 2.70619 0.00044 -0.00032 0.00001 -0.00031 2.70588 R38 2.05504 0.00000 -0.00043 -0.00004 -0.00047 2.05456 R39 2.69772 0.00039 -0.00022 0.00099 0.00077 2.69849 R40 1.83576 0.00041 -0.00059 -0.00108 -0.00167 1.83409 R41 1.83983 0.00017 0.00024 0.00105 0.00129 1.84113 R42 2.53162 -0.00044 -0.00047 -0.00085 -0.00132 2.53030 R43 2.29305 -0.00013 -0.00019 0.00078 0.00059 2.29365 R44 2.72078 -0.00007 -0.00007 -0.00053 -0.00060 2.72018 R45 2.06562 -0.00016 -0.00018 0.00038 0.00020 2.06582 R46 2.06014 -0.00020 -0.00020 0.00057 0.00037 2.06050 R47 2.06547 -0.00014 -0.00019 0.00052 0.00034 2.06581 R48 2.91159 -0.00012 -0.00082 -0.00191 -0.00274 2.90884 R49 2.07258 -0.00019 -0.00031 0.00073 0.00042 2.07300 R50 2.71448 -0.00009 0.00025 0.00032 0.00057 2.71505 R51 2.87405 -0.00017 0.00029 -0.00044 -0.00015 2.87390 R52 2.94206 -0.00061 0.00040 -0.00097 -0.00054 2.94152 R53 2.06566 -0.00019 -0.00038 0.00063 0.00024 2.06590 R54 2.70560 0.00046 -0.00058 -0.00033 -0.00089 2.70471 R55 2.65257 -0.00044 0.00019 0.00075 0.00094 2.65351 R56 2.90395 0.00013 -0.00043 0.00047 0.00004 2.90400 R57 2.07551 -0.00020 -0.00029 0.00050 0.00021 2.07572 R58 2.67113 -0.00001 0.00032 0.00047 0.00079 2.67192 R59 2.95542 0.00028 0.00091 0.00415 0.00504 2.96046 R60 2.06164 -0.00008 -0.00054 0.00018 -0.00036 2.06128 R61 2.68725 0.00049 -0.00001 0.00062 0.00061 2.68786 R62 2.06724 -0.00028 0.00002 0.00133 0.00135 2.06859 R63 2.70569 -0.00067 0.00037 -0.00080 -0.00042 2.70527 R64 1.84246 0.00006 0.00018 0.00032 0.00050 1.84296 R65 1.83520 -0.00012 -0.00008 -0.00074 -0.00082 1.83437 R66 2.54061 0.00026 0.00011 0.00199 0.00210 2.54271 R67 2.28754 -0.00032 -0.00036 -0.00032 -0.00068 2.28686 R68 2.72578 0.00007 0.00000 -0.00013 -0.00013 2.72564 R69 2.06554 -0.00016 -0.00017 0.00043 0.00026 2.06580 R70 2.06492 -0.00019 -0.00020 0.00041 0.00022 2.06514 R71 2.05994 -0.00019 -0.00023 0.00066 0.00042 2.06036 R72 2.91813 -0.00006 0.00062 0.00117 0.00181 2.91994 R73 2.07211 -0.00014 -0.00042 0.00064 0.00022 2.07233 R74 2.70202 0.00023 0.00033 0.00033 0.00067 2.70269 R75 2.92302 0.00026 0.00077 -0.00026 0.00051 2.92353 R76 2.92614 0.00001 -0.00090 -0.00355 -0.00446 2.92168 R77 2.07121 -0.00016 -0.00026 0.00046 0.00019 2.07141 R78 2.74954 0.00029 -0.00024 0.00041 0.00017 2.74971 R79 2.59403 -0.00041 0.00026 -0.00041 -0.00015 2.59388 R80 2.91404 -0.00006 0.00015 0.00132 0.00145 2.91549 R81 2.07179 -0.00027 -0.00010 0.00045 0.00035 2.07213 R82 2.70905 0.00032 -0.00007 0.00120 0.00114 2.71019 R83 2.90699 -0.00032 0.00013 -0.00081 -0.00068 2.90631 R84 2.07109 -0.00023 -0.00030 0.00054 0.00023 2.07133 R85 2.66786 0.00021 0.00010 0.00054 0.00064 2.66850 R86 2.07090 -0.00020 -0.00018 0.00084 0.00066 2.07155 R87 1.84998 -0.00014 0.00007 -0.00001 0.00006 1.85004 R88 1.82793 -0.00018 0.00007 -0.00078 -0.00071 1.82722 R89 1.84761 -0.00002 0.00020 0.00008 0.00027 1.84788 R90 2.52791 -0.00028 -0.00037 0.00019 -0.00018 2.52773 R91 2.28941 -0.00048 -0.00017 0.00049 0.00032 2.28974 R92 1.85962 -0.00012 0.00010 0.00052 0.00062 1.86024 A1 2.16903 0.00015 -0.00052 -0.00215 -0.00281 2.16622 A2 2.11661 0.00009 0.00039 0.00210 0.00256 2.11917 A3 1.99721 -0.00024 0.00015 -0.00011 0.00010 1.99731 A4 1.88566 0.00051 -0.00151 -0.00113 -0.00261 1.88304 A5 1.95620 -0.00003 0.00016 -0.00423 -0.00424 1.95195 A6 1.98155 -0.00029 -0.00032 0.00417 0.00390 1.98545 A7 1.88829 0.00006 -0.00029 0.00233 0.00206 1.89034 A8 1.84835 -0.00009 0.00148 0.00287 0.00433 1.85268 A9 1.89856 -0.00014 0.00053 -0.00356 -0.00294 1.89561 A10 1.89309 -0.00003 -0.00094 -0.00227 -0.00333 1.88975 A11 1.86787 0.00009 0.00012 0.00271 0.00286 1.87073 A12 1.97392 -0.00012 0.00071 0.00069 0.00143 1.97535 A13 1.88344 -0.00008 -0.00046 -0.00236 -0.00277 1.88066 A14 1.88703 0.00007 0.00015 0.00182 0.00200 1.88903 A15 1.95578 0.00006 0.00032 -0.00085 -0.00055 1.95523 A16 1.92836 -0.00027 0.00016 0.00315 0.00320 1.93156 A17 1.87278 0.00019 -0.00158 -0.00158 -0.00312 1.86966 A18 1.85405 0.00009 -0.00015 0.00173 0.00159 1.85564 A19 1.91685 0.00000 0.00008 -0.00214 -0.00202 1.91483 A20 1.96173 0.00016 0.00001 0.00079 0.00081 1.96254 A21 1.92723 -0.00016 0.00141 -0.00190 -0.00051 1.92672 A22 2.12168 0.00004 -0.00022 0.00192 0.00159 2.12327 A23 2.05900 -0.00007 0.00051 0.00106 0.00163 2.06063 A24 2.10203 0.00003 -0.00025 -0.00303 -0.00323 2.09880 A25 2.03949 -0.00008 0.00051 -0.00539 -0.00515 2.03434 A26 2.11914 -0.00220 0.00039 -0.00446 -0.00407 2.11507 A27 1.86188 0.00131 -0.00077 0.00177 0.00100 1.86288 A28 1.87981 0.00000 0.00043 0.00175 0.00218 1.88199 A29 2.08238 -0.00037 0.00045 0.00059 0.00094 2.08331 A30 2.10844 -0.00008 -0.00013 -0.00083 -0.00105 2.10739 A31 2.09203 0.00046 -0.00010 0.00064 0.00045 2.09248 A32 2.14696 -0.00010 0.00050 0.00219 0.00269 2.14965 A33 1.83138 0.00005 -0.00041 -0.00037 -0.00078 1.83061 A34 1.94251 0.00012 -0.00052 -0.00075 -0.00126 1.94124 A35 1.94669 -0.00002 0.00019 0.00062 0.00080 1.94749 A36 1.90556 -0.00005 0.00032 0.00027 0.00059 1.90615 A37 1.92483 -0.00008 0.00027 -0.00060 -0.00032 1.92451 A38 1.91135 -0.00003 0.00013 0.00076 0.00089 1.91225 A39 1.90612 -0.00029 0.00075 -0.00142 -0.00067 1.90545 A40 1.90420 -0.00010 0.00110 0.00117 0.00224 1.90644 A41 1.94465 0.00018 -0.00101 -0.00271 -0.00371 1.94094 A42 1.91115 0.00027 -0.00031 0.00159 0.00128 1.91243 A43 1.84790 0.00010 -0.00098 0.00039 -0.00060 1.84730 A44 1.94872 -0.00016 0.00040 0.00095 0.00137 1.95010 A45 1.93796 -0.00008 -0.00026 -0.00178 -0.00204 1.93592 A46 1.96966 -0.00005 0.00045 0.00114 0.00156 1.97122 A47 1.85316 0.00042 -0.00018 -0.00012 -0.00030 1.85286 A48 1.82975 0.00009 -0.00089 0.00076 -0.00012 1.82963 A49 1.91283 -0.00006 -0.00027 -0.00219 -0.00247 1.91037 A50 1.96173 -0.00035 0.00115 0.00203 0.00319 1.96492 A51 1.91527 -0.00003 0.00064 0.00142 0.00203 1.91730 A52 1.88756 0.00000 0.00036 0.00139 0.00176 1.88932 A53 1.96374 -0.00007 0.00096 -0.00200 -0.00105 1.96269 A54 1.90071 -0.00001 -0.00077 0.00001 -0.00075 1.89997 A55 1.86681 -0.00022 0.00258 -0.00430 -0.00172 1.86509 A56 1.92906 0.00033 -0.00378 0.00349 -0.00028 1.92878 A57 1.94687 0.00002 0.00065 -0.00118 -0.00057 1.94630 A58 1.89392 0.00000 -0.00075 0.00064 -0.00010 1.89382 A59 1.90317 0.00011 0.00048 -0.00433 -0.00385 1.89932 A60 1.90789 0.00002 -0.00039 -0.00030 -0.00067 1.90721 A61 1.94578 -0.00026 -0.00033 -0.00226 -0.00259 1.94318 A62 1.86368 0.00011 0.00031 0.00791 0.00821 1.87189 A63 1.85797 0.00043 0.00038 0.00192 0.00232 1.86030 A64 1.93102 -0.00082 0.00006 -0.00432 -0.00426 1.92676 A65 1.92592 0.00015 -0.00109 -0.00058 -0.00168 1.92424 A66 1.91041 0.00019 0.00105 0.00164 0.00266 1.91307 A67 1.91325 -0.00007 -0.00027 -0.00014 -0.00040 1.91285 A68 1.92410 0.00013 -0.00010 0.00152 0.00142 1.92552 A69 1.96132 0.00025 0.00114 0.00179 0.00289 1.96421 A70 2.01963 -0.00006 -0.00049 -0.00059 -0.00108 2.01855 A71 1.85749 -0.00101 0.00277 -0.00424 -0.00148 1.85601 A72 1.85741 0.00024 -0.00145 -0.00216 -0.00361 1.85380 A73 1.98472 -0.00005 0.00012 0.00116 0.00119 1.98591 A74 2.12929 -0.00047 -0.00053 -0.00170 -0.00232 2.12698 A75 2.16895 0.00051 0.00034 0.00014 0.00039 2.16935 A76 2.00904 0.00002 -0.00010 0.00082 0.00073 2.00976 A77 1.92545 0.00002 0.00022 0.00044 0.00066 1.92611 A78 1.83909 0.00000 0.00038 -0.00005 0.00033 1.83942 A79 1.92748 0.00001 0.00007 -0.00032 -0.00025 1.92724 A80 1.93217 0.00001 -0.00018 0.00019 0.00001 1.93219 A81 1.90525 -0.00001 -0.00015 0.00021 0.00006 1.90531 A82 1.93393 -0.00002 -0.00032 -0.00049 -0.00081 1.93312 A83 1.88253 -0.00011 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-0.00159 -0.00128 -0.00286 -0.46989 D190 -2.55889 0.00005 -0.00057 -0.00143 -0.00200 -2.56088 D191 -0.53670 -0.00022 -0.00087 0.00182 0.00095 -0.53575 D192 -2.65725 -0.00010 -0.00194 0.00125 -0.00069 -2.65794 D193 1.53408 -0.00013 -0.00092 0.00110 0.00018 1.53426 D194 -0.63396 -0.00004 0.00156 0.00322 0.00478 -0.62918 D195 -2.69532 0.00008 0.00176 0.00081 0.00258 -2.69274 D196 1.58520 -0.00027 0.00234 0.00076 0.00310 1.58830 D197 2.43875 0.00046 0.00332 0.00207 0.00539 2.44414 D198 -0.70612 -0.00043 0.00094 -0.00287 -0.00194 -0.70806 D199 -1.76829 0.00030 0.00341 0.00226 0.00567 -1.76262 D200 1.37002 -0.00059 0.00102 -0.00268 -0.00166 1.36836 D201 0.21434 0.00058 0.00297 0.00282 0.00579 0.22013 D202 -2.93054 -0.00031 0.00059 -0.00212 -0.00153 -2.93207 D203 1.52582 -0.00006 -0.00215 -0.01796 -0.02011 1.50571 D204 -0.57707 0.00004 -0.00259 -0.01921 -0.02179 -0.59887 D205 -2.66265 0.00002 -0.00206 -0.01567 -0.01773 -2.68038 D206 -0.55656 0.00001 -0.00224 -0.01403 -0.01626 -0.57282 D207 -2.65946 0.00012 -0.00269 -0.01527 -0.01794 -2.67739 D208 1.53816 0.00009 -0.00215 -0.01173 -0.01387 1.52428 D209 -2.64055 -0.00022 -0.00194 -0.01811 -0.02005 -2.66061 D210 1.53973 -0.00012 -0.00239 -0.01936 -0.02173 1.51800 D211 -0.54584 -0.00015 -0.00185 -0.01582 -0.01767 -0.56351 D212 1.18929 -0.00003 0.00064 0.00467 0.00529 1.19458 D213 -0.91863 -0.00006 0.00087 0.00838 0.00924 -0.90939 D214 -2.96767 0.00017 0.00055 0.00873 0.00927 -2.95840 D215 0.63327 -0.00013 0.00240 -0.01797 -0.01557 0.61770 D216 2.77408 -0.00013 0.00241 -0.01831 -0.01590 2.75817 D217 -1.45966 -0.00028 0.00285 -0.01891 -0.01605 -1.47571 D218 -0.48849 0.00005 0.00172 0.01415 0.01590 -0.47259 D219 1.55424 0.00006 0.00059 0.01394 0.01453 1.56877 D220 -2.70941 0.00017 -0.00033 0.01329 0.01297 -2.69643 D221 1.60565 -0.00006 0.00237 0.01499 0.01736 1.62301 D222 -2.63481 -0.00005 0.00124 0.01477 0.01600 -2.61881 D223 -0.61527 0.00006 0.00032 0.01412 0.01444 -0.60083 D224 -2.57402 0.00001 0.00250 0.01847 0.02099 -2.55304 D225 -0.53130 0.00002 0.00137 0.01825 0.01962 -0.51168 D226 1.48824 0.00013 0.00045 0.01760 0.01806 1.50631 D227 2.08449 0.00048 0.00980 0.11828 0.12812 2.21260 D228 -2.07060 0.00051 0.00951 0.11791 0.12738 -1.94321 D229 0.02088 0.00052 0.00989 0.12197 0.13186 0.15273 D230 -1.06663 0.00004 -0.00015 -0.00763 -0.00779 -1.07441 D231 1.02291 0.00001 -0.00005 -0.00769 -0.00775 1.01516 D232 3.11248 0.00007 -0.00143 -0.00794 -0.00938 3.10310 D233 -3.09678 0.00007 0.00076 -0.00819 -0.00742 -3.10420 D234 -1.00724 0.00004 0.00086 -0.00825 -0.00738 -1.01462 D235 1.08233 0.00010 -0.00052 -0.00850 -0.00901 1.07332 D236 1.15363 0.00005 0.00116 -0.00842 -0.00725 1.14637 D237 -3.04002 0.00003 0.00126 -0.00848 -0.00722 -3.04724 D238 -0.95045 0.00008 -0.00012 -0.00873 -0.00885 -0.95929 D239 1.07138 0.00010 0.00153 0.00973 0.01124 1.08262 D240 -1.13553 0.00011 -0.00018 0.00707 0.00691 -1.12862 D241 3.09683 0.00013 0.00054 0.00832 0.00886 3.10569 D242 -0.00958 -0.00029 0.00041 -0.00321 -0.00279 -0.01237 D243 3.13525 0.00059 0.00279 0.00168 0.00446 3.13972 Item Value Threshold Converged? Maximum Force 0.002197 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.449599 0.001800 NO RMS Displacement 0.080183 0.001200 NO Predicted change in Energy=-2.931259D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:06:26 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.454958 0.137974 0.989740 2 6 0 -5.944022 0.104155 -0.841799 3 6 0 -6.674507 1.328984 -1.410476 4 6 0 -8.178490 1.152317 -1.158692 5 6 0 -8.429220 0.681184 0.245011 6 1 0 -6.513935 1.326796 -2.499594 7 1 0 -8.649719 2.134454 -1.310079 8 1 0 -9.408585 0.803304 0.695913 9 1 0 -6.331402 -0.787392 -1.353381 10 8 0 -6.172632 -0.047415 0.556812 11 8 0 -4.548149 0.114984 -1.072595 12 8 0 -6.268181 2.540493 -0.819250 13 1 0 -5.389651 2.757114 -1.195052 14 8 0 -8.645144 0.216443 -2.142673 15 1 0 -9.491860 -0.141891 -1.833699 16 6 0 -7.697856 -0.280802 2.416992 17 8 0 -6.980714 -1.295664 2.939257 18 8 0 -8.525055 0.285274 3.095791 19 6 0 -6.359903 -2.319882 2.134173 20 1 0 -6.368021 -3.213659 2.761988 21 1 0 -6.937174 -2.513234 1.224893 22 1 0 -5.336317 -2.054957 1.867425 23 6 0 -2.363208 -0.319608 -0.214690 24 6 0 -0.913506 1.414842 -0.904521 25 6 0 -1.776533 2.308651 0.022718 26 6 0 -3.263491 2.051457 -0.243276 27 6 0 -3.627928 0.541175 -0.052636 28 1 0 -1.795433 -0.303840 0.720669 29 1 0 -1.551456 3.359660 -0.205567 30 1 0 -3.850548 2.655394 0.454494 31 1 0 -4.056531 0.377638 0.933072 32 1 0 -0.704490 1.921918 -1.852751 33 8 0 -1.561161 0.215671 -1.271230 34 8 0 0.301222 1.187397 -0.213581 35 8 0 -1.551636 2.039201 1.398429 36 1 0 -0.601444 1.864228 1.490650 37 8 0 -3.580890 2.501141 -1.565152 38 1 0 -3.666993 1.699367 -2.111934 39 6 0 -2.718039 -1.778005 -0.460485 40 8 0 -2.159463 -2.291094 -1.563929 41 8 0 -3.405946 -2.409572 0.314813 42 6 0 -2.444184 -3.681564 -1.803868 43 1 0 -3.521049 -3.836272 -1.911024 44 1 0 -1.925253 -3.927463 -2.730773 45 1 0 -2.073919 -4.294773 -0.978086 46 6 0 2.679844 0.973675 -0.462374 47 6 0 3.487688 -1.076514 0.380459 48 6 0 2.588793 -1.715484 -0.718021 49 6 0 1.198217 -1.062459 -0.680687 50 6 0 1.303766 0.478486 -0.942608 51 1 0 3.408796 0.764656 -1.255038 52 1 0 2.475074 -2.780712 -0.475341 53 1 0 0.563643 -1.515236 -1.443654 54 1 0 1.204887 0.688732 -2.012318 55 1 0 3.420548 -1.633318 1.318866 56 8 0 3.053519 0.244869 0.718069 57 8 0 4.813614 -1.039169 -0.080227 58 8 0 3.117892 -1.546381 -2.018260 59 1 0 3.950639 -2.052876 -2.051599 60 8 0 0.577251 -1.348466 0.566585 61 1 0 0.898227 -0.694967 1.208605 62 6 0 2.708739 2.477114 -0.235033 63 8 0 3.292679 2.826541 0.925744 64 8 0 2.270506 3.261573 -1.045615 65 6 0 3.341875 4.245324 1.180699 66 1 0 3.914700 4.753393 0.400462 67 1 0 2.331456 4.660706 1.208558 68 1 0 3.826939 4.348191 2.151715 69 6 0 7.052140 -1.932847 0.026694 70 6 0 7.474559 0.386978 -0.496103 71 6 0 6.865581 0.925246 0.819115 72 6 0 6.286944 -0.205716 1.694541 73 6 0 5.847943 -1.405981 0.839008 74 1 0 7.569483 -2.689269 0.629005 75 1 0 6.065710 1.631198 0.565719 76 1 0 7.101956 -0.543481 2.345003 77 1 0 5.479436 -2.204405 1.493545 78 1 0 6.705540 0.294859 -1.271764 79 8 0 8.036454 -0.931746 -0.246071 80 8 0 8.475772 1.196376 -0.972060 81 1 0 8.929817 1.534592 -0.173378 82 8 0 7.909587 1.594450 1.539571 83 1 0 7.613047 2.487563 1.761727 84 8 0 5.265448 0.251258 2.555803 85 1 0 4.531619 0.592412 2.006883 86 6 0 6.629787 -2.618842 -1.294077 87 8 0 7.439104 -2.333885 -2.320248 88 8 0 5.670376 -3.351819 -1.396213 89 1 0 8.129484 -1.722824 -1.975255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1339623 0.0224563 0.0213785 Leave Link 202 at Sat Mar 29 11:06:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7770.1916572362 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:06:26 2014, MaxMem= 1048576000 cpu: 0.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 706 706 708 717 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:06:29 2014, MaxMem= 1048576000 cpu: 20.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:06:29 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.004420 0.001696 -0.002715 Rot= 1.000000 -0.000006 -0.000176 -0.000030 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86155645586 Leave Link 401 at Sat Mar 29 11:06:35 2014, MaxMem= 1048576000 cpu: 44.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94225801608 DIIS: error= 1.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94225801608 IErMin= 1 ErrMin= 1.63D-03 ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.34D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.353 Goal= None Shift= 0.000 GapD= 1.353 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.33D-04 MaxDP=2.14D-02 OVMax= 1.50D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.33D-04 CP: 1.00D+00 E= -2856.96621171201 Delta-E= -0.023953695925 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96621171201 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 1.34D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: -0.574D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.572D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=2.56D-03 DE=-2.40D-02 OVMax= 3.49D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.13D-05 CP: 1.00D+00 1.07D+00 E= -2856.96621175320 Delta-E= -0.000000041186 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96621175320 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 2.41D-04 IDIUse=3 WtCom= 3.35D-01 WtEn= 6.65D-01 Coeff-Com: -0.472D-01 0.649D+00 0.398D+00 Coeff-En: 0.000D+00 0.500D+00 0.500D+00 Coeff: -0.158D-01 0.550D+00 0.466D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=2.46D-03 DE=-4.12D-08 OVMax= 3.14D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 1.09D+00 3.71D-01 E= -2856.96648173841 Delta-E= -0.000269985212 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96648173841 IErMin= 4 ErrMin= 2.16D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-05 BMatP= 2.41D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.181D-01 0.208D+00 0.317D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.200D+00 0.800D+00 Coeff: -0.180D-01 0.208D+00 0.317D+00 0.493D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.09D-03 DE=-2.70D-04 OVMax= 1.25D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.47D-06 CP: 1.00D+00 1.09D+00 5.16D-01 6.13D-01 E= -2856.96654415586 Delta-E= -0.000062417448 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96654415586 IErMin= 5 ErrMin= 4.95D-05 ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-06 BMatP= 8.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.559D-01 0.158D+00 0.324D+00 0.468D+00 Coeff: -0.592D-02 0.559D-01 0.158D+00 0.324D+00 0.468D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=2.31D-04 DE=-6.24D-05 OVMax= 2.60D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96621018083 Delta-E= 0.000333975027 Rises=F Damp=F DIIS: error= 6.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96621018083 IErMin= 1 ErrMin= 6.50D-05 ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-06 BMatP= 6.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=2.31D-04 DE= 3.34D-04 OVMax= 2.49D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 E= -2856.96621560301 Delta-E= -0.000005422182 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96621560301 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-07 BMatP= 6.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D+00 0.858D+00 Coeff: 0.142D+00 0.858D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.97D-04 DE=-5.42D-06 OVMax= 2.72D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.38D-06 CP: 1.00D+00 1.01D+00 E= -2856.96621453220 Delta-E= 0.000001070812 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96621560301 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 8.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.626D+00 0.377D+00 Coeff: -0.302D-02 0.626D+00 0.377D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.49D-04 DE= 1.07D-06 OVMax= 2.00D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.68D-07 CP: 1.00D+00 1.01D+00 3.77D-01 E= -2856.96621619543 Delta-E= -0.000001663228 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96621619543 IErMin= 4 ErrMin= 4.81D-06 ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 8.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-02 0.374D+00 0.237D+00 0.394D+00 Coeff: -0.525D-02 0.374D+00 0.237D+00 0.394D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=2.00D-05 DE=-1.66D-06 OVMax= 2.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.01D+00 3.91D-01 5.33D-01 E= -2856.96621622457 Delta-E= -0.000000029144 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96621622457 IErMin= 5 ErrMin= 6.82D-07 ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.130D+00 0.842D-01 0.194D+00 0.594D+00 Coeff: -0.222D-02 0.130D+00 0.842D-01 0.194D+00 0.594D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=4.35D-06 DE=-2.91D-08 OVMax= 3.49D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.01D+00 3.91D-01 5.58D-01 7.66D-01 E= -2856.96621622512 Delta-E= -0.000000000548 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96621622512 IErMin= 6 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-11 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-03 0.252D-01 0.167D-01 0.530D-01 0.286D+00 0.620D+00 Coeff: -0.539D-03 0.252D-01 0.167D-01 0.530D-01 0.286D+00 0.620D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.14D-06 DE=-5.48D-10 OVMax= 1.19D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.01D+00 3.90D-01 5.62D-01 8.11D-01 CP: 7.80D-01 E= -2856.96621622566 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 8.24D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96621622566 IErMin= 7 ErrMin= 8.24D-08 ErrMax= 8.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 9.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-04-0.115D-02-0.515D-03 0.687D-02 0.905D-01 0.350D+00 Coeff-Com: 0.554D+00 Coeff: -0.458D-04-0.115D-02-0.515D-03 0.687D-02 0.905D-01 0.350D+00 Coeff: 0.554D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.65D-09 MaxDP=5.59D-07 DE=-5.42D-10 OVMax= 6.59D-07 SCF Done: E(RB3LYP) = -2856.96621623 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0087 KE= 2.832452745527D+03 PE=-2.223290876325D+04 EE= 8.773298144265D+03 Leave Link 502 at Sat Mar 29 11:09:48 2014, MaxMem= 1048576000 cpu: 1536.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:09:49 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:09:49 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:10:45 2014, MaxMem= 1048576000 cpu: 449.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.59476285D+00 1.07590460D-01-3.74171573D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722210 0.000499123 0.000313322 2 6 -0.000679637 -0.000560436 0.000908576 3 6 -0.000834658 -0.000110024 -0.001142636 4 6 0.000147032 0.001521975 -0.000143564 5 6 -0.000166934 -0.000158959 0.000477848 6 1 -0.000186967 -0.000201145 0.000442381 7 1 0.000014779 -0.000571557 0.000127098 8 1 0.000378999 0.000077059 0.000130639 9 1 0.001128507 0.000115213 0.000232223 10 8 -0.000045094 -0.000161261 -0.000194085 11 8 0.000458642 -0.000604174 -0.000255195 12 8 0.000653140 0.000367060 0.000307078 13 1 -0.000009169 0.000817812 0.000199982 14 8 0.000088459 -0.000558372 -0.000756005 15 1 -0.000077889 0.000077984 0.000105223 16 6 -0.001482759 -0.001324085 -0.000596160 17 8 0.000340271 0.000094772 -0.000029963 18 8 0.000629979 0.000507490 0.000079515 19 6 -0.000097938 0.000469838 -0.000068212 20 1 0.000061718 0.000173434 -0.000121603 21 1 0.000175876 -0.000166600 0.000231002 22 1 -0.000351158 -0.000100397 0.000150384 23 6 -0.000379753 0.000054771 -0.000209594 24 6 -0.001107230 0.000719428 -0.000748411 25 6 0.000928922 0.000612603 0.000322592 26 6 -0.000183228 -0.000238280 0.000605653 27 6 -0.000387685 0.000382573 0.000350270 28 1 -0.000968621 -0.000002172 -0.000377610 29 1 0.000013072 -0.000074106 -0.000597381 30 1 0.000184403 -0.000261220 -0.000360160 31 1 -0.000033540 -0.000023720 -0.000031137 32 1 -0.000059184 -0.000225540 0.000530086 33 8 -0.000013199 0.000122099 0.000169098 34 8 -0.000100355 -0.000397516 -0.000087154 35 8 -0.001501554 -0.000644927 0.000420608 36 1 0.001371824 0.000300471 -0.000198886 37 8 -0.000584737 0.000072928 -0.000352205 38 1 0.000083537 -0.000154867 -0.000191985 39 6 0.002759066 -0.001601882 0.000530432 40 8 -0.000649548 0.000647663 -0.000119604 41 8 -0.000829923 0.000759771 -0.000598790 42 6 -0.000025358 -0.000185600 -0.000079868 43 1 0.000226726 -0.000029204 -0.000004565 44 1 -0.000156518 0.000095640 0.000256754 45 1 -0.000086471 0.000173541 -0.000129315 46 6 0.001062854 0.000073751 0.000146349 47 6 0.000306766 -0.000369460 0.000865728 48 6 0.000347785 -0.000505607 -0.000281689 49 6 -0.000324891 0.000698877 -0.000233137 50 6 0.000664579 -0.000434850 -0.000335585 51 1 -0.000427492 -0.000046686 -0.000078232 52 1 0.000092804 0.000290419 -0.000033150 53 1 0.000087662 0.000076120 0.000018828 54 1 -0.000297565 -0.000017222 0.000492297 55 1 -0.000142984 -0.000010146 -0.000388387 56 8 -0.000155541 0.000978740 -0.000721533 57 8 -0.000295957 -0.000089410 0.000051759 58 8 0.000441581 -0.000346460 0.000268234 59 1 -0.000148226 0.000271472 0.000059073 60 8 0.000549562 -0.000550197 0.000630736 61 1 0.000126868 0.000125770 -0.000014518 62 6 -0.002527983 0.000319110 0.001156406 63 8 0.000658039 -0.000240821 -0.000403160 64 8 0.000996171 -0.000310900 -0.000321451 65 6 0.000055330 0.000346511 0.000088649 66 1 -0.000101767 -0.000060806 0.000227012 67 1 0.000207129 -0.000179183 -0.000042960 68 1 -0.000118933 -0.000046614 -0.000298387 69 6 0.000275197 -0.000540113 -0.000508113 70 6 0.000062171 0.000223337 -0.000132264 71 6 -0.000000008 0.000206047 0.000678108 72 6 -0.000127275 -0.000164129 0.000433468 73 6 0.000105384 -0.000316457 -0.000430430 74 1 -0.000172376 0.000329484 0.000078985 75 1 0.000323532 -0.000312524 -0.000292635 76 1 -0.000125295 0.000185892 -0.000319850 77 1 0.000006973 0.000368803 -0.000190146 78 1 0.000187527 0.000100203 0.000083878 79 8 0.000311259 -0.000184640 0.000551303 80 8 -0.000097913 -0.000430806 0.000166708 81 1 -0.000353099 0.000129382 -0.000092093 82 8 0.000601921 0.000480895 -0.001352932 83 1 -0.000484324 -0.000340126 0.000891161 84 8 -0.000073971 0.000088639 0.000034960 85 1 -0.000310265 -0.000125968 0.000273692 86 6 -0.001256100 0.000796918 -0.000307390 87 8 0.000086934 -0.000539146 -0.000287067 88 8 0.001105390 0.000008107 0.000115032 89 1 -0.000489508 -0.000243407 0.000256070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759066 RMS 0.000522070 Leave Link 716 at Sat Mar 29 11:10:45 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466685 RMS 0.000334203 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 = .33420D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -1.69D-04 DEPred=-2.93D-04 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.8798D+00 1.1644D+00 Trust test= 5.75D-01 RLast= 3.88D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00149 0.00303 0.00336 0.00373 0.00426 Eigenvalues --- 0.00483 0.00511 0.00530 0.00556 0.00608 Eigenvalues --- 0.00672 0.00817 0.01053 0.01079 0.01190 Eigenvalues --- 0.01276 0.01293 0.01310 0.01352 0.01363 Eigenvalues --- 0.01377 0.01438 0.01465 0.01472 0.01490 Eigenvalues --- 0.01515 0.01526 0.01532 0.01553 0.01617 Eigenvalues --- 0.01713 0.01822 0.01927 0.02060 0.02167 Eigenvalues --- 0.02204 0.02223 0.02292 0.02379 0.02534 Eigenvalues --- 0.02997 0.03057 0.03081 0.03552 0.03582 Eigenvalues --- 0.03718 0.03837 0.03956 0.04312 0.04358 Eigenvalues --- 0.04466 0.04532 0.04607 0.04712 0.04754 Eigenvalues --- 0.04775 0.04821 0.04844 0.04895 0.04903 Eigenvalues --- 0.04924 0.05046 0.05093 0.05210 0.05250 Eigenvalues --- 0.05321 0.05410 0.05558 0.05698 0.05762 Eigenvalues --- 0.05861 0.05963 0.05997 0.06119 0.06178 Eigenvalues --- 0.06427 0.06581 0.06678 0.06689 0.06749 Eigenvalues --- 0.06799 0.06856 0.06869 0.07021 0.07060 Eigenvalues --- 0.07180 0.07410 0.07498 0.07624 0.07720 Eigenvalues --- 0.08240 0.08325 0.08674 0.09081 0.09231 Eigenvalues --- 0.09482 0.09702 0.10084 0.10233 0.10239 Eigenvalues --- 0.10464 0.10681 0.10689 0.10701 0.10720 Eigenvalues --- 0.11565 0.11639 0.12272 0.12348 0.13414 Eigenvalues --- 0.14091 0.15263 0.15367 0.15546 0.15838 Eigenvalues --- 0.15867 0.15952 0.15983 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16015 0.16028 0.16054 Eigenvalues --- 0.16136 0.16290 0.16335 0.16458 0.16661 Eigenvalues --- 0.17106 0.17310 0.17501 0.17847 0.18414 Eigenvalues --- 0.19027 0.19150 0.19598 0.19967 0.20228 Eigenvalues --- 0.20366 0.20663 0.21079 0.21253 0.21493 Eigenvalues --- 0.22339 0.23180 0.23691 0.23960 0.24828 Eigenvalues --- 0.24956 0.24981 0.24990 0.25003 0.25033 Eigenvalues --- 0.25109 0.25148 0.25467 0.25681 0.25707 Eigenvalues --- 0.26137 0.26176 0.26427 0.26815 0.26938 Eigenvalues --- 0.27047 0.27460 0.27547 0.27774 0.27916 Eigenvalues --- 0.28018 0.28321 0.28403 0.29189 0.30099 Eigenvalues --- 0.30118 0.30414 0.30450 0.30507 0.30531 Eigenvalues --- 0.30602 0.30654 0.30721 0.30764 0.30809 Eigenvalues --- 0.30866 0.30887 0.31033 0.31054 0.31109 Eigenvalues --- 0.31131 0.31168 0.31210 0.31368 0.31571 Eigenvalues --- 0.31627 0.31717 0.31780 0.31860 0.31934 Eigenvalues --- 0.31939 0.31947 0.31962 0.32002 0.32584 Eigenvalues --- 0.33371 0.33571 0.34545 0.37175 0.38203 Eigenvalues --- 0.38461 0.38869 0.40662 0.40725 0.40879 Eigenvalues --- 0.40922 0.41165 0.41360 0.41427 0.41576 Eigenvalues --- 0.41781 0.42215 0.42531 0.42837 0.42899 Eigenvalues --- 0.43229 0.43450 0.43566 0.44192 0.44398 Eigenvalues --- 0.44916 0.45403 0.46652 0.47248 0.49116 Eigenvalues --- 0.50886 0.51982 0.52415 0.52889 0.53135 Eigenvalues --- 0.53215 0.53326 0.53413 0.53690 0.53760 Eigenvalues --- 0.54149 0.54287 0.54436 0.54553 0.54896 Eigenvalues --- 0.67056 0.72775 0.87918 0.89989 0.90143 Eigenvalues --- 0.90374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.26264772D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.63D-04 SmlDif= 1.00D-05 RMS Error= 0.9905721911D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.72210 0.51412 -0.25075 0.00431 0.01022 Iteration 1 RMS(Cart)= 0.03545097 RMS(Int)= 0.00050819 Iteration 2 RMS(Cart)= 0.00061801 RMS(Int)= 0.00001197 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001196 ITry= 1 IFail=0 DXMaxC= 2.47D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53455 -0.00013 -0.00001 -0.00008 -0.00009 2.53446 R2 2.58150 0.00005 -0.00009 0.00109 0.00100 2.58251 R3 2.84805 -0.00013 0.00003 -0.00028 -0.00025 2.84780 R4 2.90133 0.00113 0.00019 0.00130 0.00149 2.90282 R5 2.07581 -0.00060 0.00030 -0.00053 -0.00024 2.07557 R6 2.69334 -0.00002 0.00016 -0.00040 -0.00024 2.69310 R7 2.67371 -0.00031 0.00003 0.00081 0.00084 2.67455 R8 2.90094 -0.00040 -0.00054 0.00200 0.00146 2.90240 R9 2.08039 -0.00046 0.00014 -0.00005 0.00010 2.08048 R10 2.66069 0.00142 0.00018 0.00009 0.00027 2.66096 R11 2.83787 0.00037 -0.00017 0.00048 0.00031 2.83819 R12 2.07833 -0.00053 0.00014 -0.00015 -0.00001 2.07832 R13 2.71348 0.00075 0.00031 -0.00107 -0.00076 2.71273 R14 2.05049 -0.00028 0.00008 -0.00008 0.00000 2.05049 R15 2.71803 -0.00089 -0.00061 0.00253 0.00191 2.71994 R16 1.85152 0.00010 -0.00022 0.00067 0.00045 1.85197 R17 1.83293 0.00007 -0.00002 0.00000 -0.00002 1.83291 R18 2.54728 -0.00023 0.00046 -0.00158 -0.00112 2.54616 R19 2.28764 -0.00015 0.00017 0.00003 0.00019 2.28783 R20 2.72710 -0.00046 -0.00006 -0.00041 -0.00047 2.72663 R21 2.06409 -0.00021 0.00030 -0.00052 -0.00022 2.06387 R22 2.06786 -0.00025 0.00009 -0.00002 0.00007 2.06793 R23 2.06064 -0.00039 0.00021 -0.00040 -0.00020 2.06044 R24 2.90719 0.00004 0.00053 -0.00152 -0.00100 2.90619 R25 2.06795 -0.00083 0.00056 -0.00210 -0.00154 2.06641 R26 2.70309 -0.00022 0.00045 -0.00213 -0.00168 2.70141 R27 2.87415 -0.00013 -0.00005 -0.00007 -0.00012 2.87403 R28 2.92967 -0.00045 0.00003 -0.00144 -0.00140 2.92827 R29 2.07005 -0.00057 0.00031 -0.00058 -0.00027 2.06978 R30 2.66709 -0.00021 0.00054 -0.00242 -0.00188 2.66521 R31 2.67561 0.00079 -0.00061 0.00356 0.00295 2.67856 R32 2.89563 0.00026 0.00026 -0.00077 -0.00049 2.89514 R33 2.07646 0.00006 0.00029 -0.00018 0.00012 2.07657 R34 2.68299 0.00026 -0.00015 0.00047 0.00032 2.68331 R35 2.95795 -0.00042 0.00000 -0.00059 -0.00059 2.95736 R36 2.06686 -0.00047 0.00019 0.00007 0.00026 2.06712 R37 2.70588 0.00059 -0.00011 0.00051 0.00040 2.70628 R38 2.05456 -0.00001 0.00031 -0.00033 -0.00002 2.05454 R39 2.69849 0.00034 -0.00009 0.00092 0.00084 2.69933 R40 1.83409 0.00127 0.00017 0.00007 0.00024 1.83433 R41 1.84113 0.00023 -0.00026 0.00131 0.00105 1.84217 R42 2.53030 -0.00049 0.00039 -0.00160 -0.00121 2.52908 R43 2.29365 -0.00031 0.00010 0.00015 0.00024 2.29389 R44 2.72018 -0.00005 0.00007 -0.00046 -0.00038 2.71980 R45 2.06582 -0.00022 0.00018 -0.00025 -0.00006 2.06576 R46 2.06050 -0.00031 0.00020 -0.00030 -0.00010 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0.00293 -0.00564 -0.00270 1.52158 D209 -2.66061 -0.00015 0.00436 -0.01219 -0.00783 -2.66844 D210 1.51800 -0.00001 0.00447 -0.01218 -0.00771 1.51029 D211 -0.56351 0.00006 0.00389 -0.00899 -0.00511 -0.56862 D212 1.19458 0.00013 -0.00123 0.00434 0.00311 1.19769 D213 -0.90939 -0.00001 -0.00200 0.00731 0.00531 -0.90408 D214 -2.95840 0.00008 -0.00200 0.00750 0.00550 -2.95291 D215 0.61770 -0.00012 0.00407 -0.01854 -0.01446 0.60323 D216 2.75817 -0.00014 0.00416 -0.01896 -0.01479 2.74338 D217 -1.47571 -0.00031 0.00420 -0.01954 -0.01534 -1.49105 D218 -0.47259 0.00007 -0.00299 0.00644 0.00345 -0.46914 D219 1.56877 0.00005 -0.00247 0.00467 0.00220 1.57097 D220 -2.69643 0.00008 -0.00226 0.00407 0.00181 -2.69462 D221 1.62301 -0.00005 -0.00307 0.00616 0.00309 1.62610 D222 -2.61881 -0.00007 -0.00255 0.00439 0.00184 -2.61698 D223 -0.60083 -0.00004 -0.00234 0.00379 0.00145 -0.59938 D224 -2.55304 0.00006 -0.00387 0.01048 0.00661 -2.54642 D225 -0.51168 0.00004 -0.00335 0.00871 0.00536 -0.50631 D226 1.50631 0.00007 -0.00313 0.00811 0.00498 1.51129 D227 2.21260 0.00056 -0.02509 0.12438 0.09929 2.31190 D228 -1.94321 0.00062 -0.02485 0.12340 0.09854 -1.84468 D229 0.15273 0.00067 -0.02570 0.12792 0.10222 0.25495 D230 -1.07441 0.00010 0.00041 0.00143 0.00185 -1.07257 D231 1.01516 0.00003 0.00063 -0.00014 0.00049 1.01565 D232 3.10310 0.00007 0.00083 0.00029 0.00113 3.10423 D233 -3.10420 0.00021 -0.00012 0.00348 0.00337 -3.10083 D234 -1.01462 0.00014 0.00010 0.00191 0.00201 -1.01261 D235 1.07332 0.00018 0.00030 0.00234 0.00265 1.07597 D236 1.14637 0.00027 0.00001 0.00264 0.00265 1.14903 D237 -3.04724 0.00020 0.00023 0.00106 0.00129 -3.04594 D238 -0.95929 0.00024 0.00043 0.00150 0.00193 -0.95736 D239 1.08262 0.00006 -0.00241 0.01170 0.00929 1.09191 D240 -1.12862 0.00022 -0.00161 0.00969 0.00807 -1.12055 D241 3.10569 0.00014 -0.00184 0.00985 0.00801 3.11370 D242 -0.01237 -0.00029 0.00269 -0.00119 0.00150 -0.01087 D243 3.13972 0.00024 -0.00536 0.00159 -0.00377 3.13595 Item Value Threshold Converged? Maximum Force 0.001467 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.247054 0.001800 NO RMS Displacement 0.035353 0.001200 NO Predicted change in Energy=-2.417246D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:10:45 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 -7.449142 0.160742 1.014497 2 6 0 -5.950745 0.094829 -0.823207 3 6 0 -6.672053 1.320569 -1.403638 4 6 0 -8.176765 1.159507 -1.141268 5 6 0 -8.423889 0.698682 0.266668 6 1 0 -6.520165 1.304248 -2.493932 7 1 0 -8.638472 2.146026 -1.293459 8 1 0 -9.402306 0.826202 0.718134 9 1 0 -6.354351 -0.799716 -1.316412 10 8 0 -6.167373 -0.028557 0.579943 11 8 0 -4.556777 0.081202 -1.067684 12 8 0 -6.253085 2.535757 -0.828672 13 1 0 -5.377349 2.747493 -1.214280 14 8 0 -8.660257 0.225322 -2.118116 15 1 0 -9.508369 -0.123297 -1.801976 16 6 0 -7.689798 -0.242277 2.446517 17 8 0 -6.979109 -1.257411 2.975503 18 8 0 -8.502440 0.344238 3.125730 19 6 0 -6.355625 -2.284897 2.177119 20 1 0 -6.359122 -3.173637 2.811887 21 1 0 -6.933612 -2.487574 1.270283 22 1 0 -5.333473 -2.017683 1.907596 23 6 0 -2.361941 -0.346716 -0.225679 24 6 0 -0.915591 1.390116 -0.926549 25 6 0 -1.780650 2.292652 -0.010973 26 6 0 -3.266405 2.024239 -0.271041 27 6 0 -3.624681 0.515445 -0.060556 28 1 0 -1.797395 -0.333362 0.710720 29 1 0 -1.561663 3.341180 -0.256250 30 1 0 -3.855604 2.634597 0.419512 31 1 0 -4.045666 0.361246 0.929917 32 1 0 -0.710779 1.888088 -1.880342 33 8 0 -1.557944 0.185598 -1.281032 34 8 0 0.304106 1.180319 -0.235577 35 8 0 -1.551891 2.043728 1.368140 36 1 0 -0.597399 1.893774 1.461365 37 8 0 -3.582869 2.449989 -1.601270 38 1 0 -3.703360 1.635922 -2.123841 39 6 0 -2.718271 -1.804030 -0.475299 40 8 0 -2.188039 -2.305428 -1.597169 41 8 0 -3.410452 -2.434970 0.296899 42 6 0 -2.489867 -3.689500 -1.851534 43 1 0 -3.570218 -3.835056 -1.933003 44 1 0 -1.996986 -3.924429 -2.795287 45 1 0 -2.102632 -4.318230 -1.045438 46 6 0 2.683213 0.967522 -0.468298 47 6 0 3.490707 -1.084278 0.370316 48 6 0 2.602897 -1.719228 -0.738469 49 6 0 1.210111 -1.070903 -0.704501 50 6 0 1.311575 0.472634 -0.959858 51 1 0 3.417070 0.760626 -1.257038 52 1 0 2.491151 -2.786178 -0.503013 53 1 0 0.578251 -1.524572 -1.469027 54 1 0 1.219055 0.690341 -2.028809 55 1 0 3.418419 -1.647856 1.304205 56 8 0 3.049545 0.233935 0.711468 57 8 0 4.818907 -1.039776 -0.083082 58 8 0 3.141513 -1.540292 -2.033597 59 1 0 3.977634 -2.041300 -2.062738 60 8 0 0.593315 -1.363217 0.543709 61 1 0 0.890378 -0.692758 1.179454 62 6 0 2.713578 2.470089 -0.235903 63 8 0 3.314159 2.814380 0.918565 64 8 0 2.291477 3.259293 -1.050041 65 6 0 3.386517 4.233149 1.167956 66 1 0 3.961087 4.729944 0.381818 67 1 0 2.382716 4.663724 1.201877 68 1 0 3.880143 4.332194 2.135007 69 6 0 7.064375 -1.912428 0.028177 70 6 0 7.461645 0.418186 -0.464191 71 6 0 6.844926 0.933026 0.855325 72 6 0 6.271946 -0.215308 1.712424 73 6 0 5.849483 -1.408197 0.839124 74 1 0 7.586435 -2.669648 0.625237 75 1 0 6.040681 1.636395 0.609061 76 1 0 7.087371 -0.553905 2.361728 77 1 0 5.483807 -2.218263 1.480771 78 1 0 6.693809 0.324111 -1.240743 79 8 0 8.038741 -0.896850 -0.227562 80 8 0 8.451728 1.245179 -0.932221 81 1 0 8.893350 1.592523 -0.130545 82 8 0 7.885433 1.601598 1.581852 83 1 0 7.551466 2.453978 1.892462 84 8 0 5.242208 0.221375 2.575196 85 1 0 4.504500 0.556006 2.027329 86 6 0 6.655496 -2.588762 -1.302002 87 8 0 7.463232 -2.280722 -2.322501 88 8 0 5.703644 -3.329551 -1.416064 89 1 0 8.144487 -1.665230 -1.967326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1337718 0.0224361 0.0213864 Leave Link 202 at Sat Mar 29 11:10:45 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7769.4289892772 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:10:46 2014, MaxMem= 1048576000 cpu: 0.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 676 679 689 705 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:10:48 2014, MaxMem= 1048576000 cpu: 21.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:10:48 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.003417 0.001686 -0.000321 Rot= 1.000000 0.000357 -0.000052 -0.000161 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= -2856.86129009174 Leave Link 401 at Sat Mar 29 11:10:54 2014, MaxMem= 1048576000 cpu: 45.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96124869282 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96124869282 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-03 BMatP= 3.04D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-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=1.22D-04 MaxDP=1.68D-02 OVMax= 9.42D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 E= -2856.96664451577 Delta-E= -0.005395822947 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96664451577 IErMin= 2 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-05 BMatP= 3.04D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.602D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.601D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=1.98D-03 DE=-5.40D-03 OVMax= 1.82D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 1.09D+00 E= -2856.96667542572 Delta-E= -0.000030909947 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96667542572 IErMin= 2 ErrMin= 1.55D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-05 BMatP= 4.63D-05 IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 Coeff-Com: -0.448D-01 0.608D+00 0.437D+00 Coeff-En: 0.000D+00 0.251D+00 0.749D+00 Coeff: -0.190D-01 0.402D+00 0.617D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=1.08D-03 DE=-3.09D-05 OVMax= 1.84D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.29D-06 CP: 1.00D+00 1.10D+00 4.17D-01 E= -2856.96668962504 Delta-E= -0.000014199321 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96668962504 IErMin= 2 ErrMin= 1.55D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-05 BMatP= 4.63D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: -0.180D-01 0.203D+00 0.428D+00 0.387D+00 Coeff-En: 0.000D+00 0.000D+00 0.427D+00 0.573D+00 Coeff: -0.180D-01 0.202D+00 0.428D+00 0.388D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=6.55D-04 DE=-1.42D-05 OVMax= 1.01D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96643924541 Delta-E= 0.000250379628 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96643924541 IErMin= 1 ErrMin= 6.72D-05 ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-06 BMatP= 7.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=6.55D-04 DE= 2.50D-04 OVMax= 3.84D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.15D-05 CP: 1.00D+00 E= -2856.96644290053 Delta-E= -0.000003655125 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96644290053 IErMin= 2 ErrMin= 4.30D-05 ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-06 BMatP= 7.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D+00 0.615D+00 Coeff: 0.385D+00 0.615D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=4.47D-04 DE=-3.66D-06 OVMax= 4.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.73D-06 CP: 1.00D+00 9.86D-01 E= -2856.96644311451 Delta-E= -0.000000213980 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96644311451 IErMin= 2 ErrMin= 4.30D-05 ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 3.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-02 0.489D+00 0.502D+00 Coeff: 0.929D-02 0.489D+00 0.502D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.48D-04 DE=-2.14D-07 OVMax= 2.70D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.31D-07 CP: 1.00D+00 1.00D+00 5.14D-01 E= -2856.96644586108 Delta-E= -0.000002746570 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96644586108 IErMin= 4 ErrMin= 5.62D-06 ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-02 0.284D+00 0.311D+00 0.410D+00 Coeff: -0.545D-02 0.284D+00 0.311D+00 0.410D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=2.79D-05 DE=-2.75D-06 OVMax= 3.47D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.00D+00 5.23D-01 4.48D-01 E= -2856.96644594996 Delta-E= -0.000000088878 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96644594996 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.143D+00 0.157D+00 0.222D+00 0.482D+00 Coeff: -0.312D-02 0.143D+00 0.157D+00 0.222D+00 0.482D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=4.67D-06 DE=-8.89D-08 OVMax= 5.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.76D-08 CP: 1.00D+00 1.00D+00 5.24D-01 4.56D-01 8.13D-01 E= -2856.96644595095 Delta-E= -0.000000000991 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96644595095 IErMin= 6 ErrMin= 4.95D-07 ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-03 0.262D-01 0.295D-01 0.477D-01 0.278D+00 0.619D+00 Coeff: -0.708D-03 0.262D-01 0.295D-01 0.477D-01 0.278D+00 0.619D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.38D-06 DE=-9.91D-10 OVMax= 2.69D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.00D+00 5.24D-01 4.57D-01 8.71D-01 CP: 7.69D-01 E= -2856.96644595126 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96644595126 IErMin= 7 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-04-0.135D-02-0.109D-02 0.242D-02 0.122D+00 0.412D+00 Coeff-Com: 0.466D+00 Coeff: -0.589D-04-0.135D-02-0.109D-02 0.242D-02 0.122D+00 0.412D+00 Coeff: 0.466D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=8.39D-07 DE=-3.06D-10 OVMax= 9.85D-07 SCF Done: E(RB3LYP) = -2856.96644595 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0087 KE= 2.832455353472D+03 PE=-2.223134411523D+04 EE= 8.772493326526D+03 Leave Link 502 at Sat Mar 29 11:13:58 2014, MaxMem= 1048576000 cpu: 1465.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:13:59 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:13:59 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:14:55 2014, MaxMem= 1048576000 cpu: 443.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.47329123D+00 7.90396715D-02-3.13208169D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000561883 0.000570915 0.000015173 2 6 -0.000485794 -0.000224144 0.000611624 3 6 -0.001006345 -0.000249221 -0.001180037 4 6 0.000310403 0.001738054 0.000041138 5 6 -0.000190583 -0.000233379 0.000316048 6 1 0.000034502 -0.000190398 0.000536650 7 1 0.000025080 -0.000527922 0.000077816 8 1 0.000343464 0.000053438 0.000178211 9 1 0.000898323 0.000076365 0.000240663 10 8 -0.000535399 -0.000535502 -0.000288902 11 8 0.000402141 -0.000292210 0.000173324 12 8 0.000394950 0.000491243 0.000389252 13 1 -0.000374761 0.000323912 -0.000058413 14 8 0.000189311 -0.000704081 -0.000701083 15 1 -0.000092355 0.000080939 0.000105978 16 6 -0.000547347 0.000093788 -0.000161260 17 8 0.000298530 -0.000270009 0.000022467 18 8 0.000263980 -0.000189600 -0.000154543 19 6 -0.000307151 0.000298633 0.000090244 20 1 0.000085329 0.000109318 -0.000141694 21 1 0.000275141 -0.000163962 0.000234723 22 1 -0.000247681 -0.000224296 0.000000591 23 6 0.000792053 -0.000218702 0.000160571 24 6 -0.000596687 0.001373441 -0.001188784 25 6 0.000632742 0.000213304 0.000648348 26 6 0.000479586 -0.000484562 0.000725414 27 6 -0.001160900 0.000705714 -0.000109146 28 1 -0.000297559 0.000326515 0.000107707 29 1 0.000047648 -0.000074450 -0.000422930 30 1 0.000111611 -0.000300069 -0.000444059 31 1 0.000217044 0.000036845 -0.000040982 32 1 0.000039129 -0.000289777 0.000369486 33 8 0.000423844 -0.000052583 0.000228080 34 8 -0.000751011 -0.001422743 0.000155329 35 8 -0.001302446 -0.000633470 0.000065516 36 1 0.001143872 0.000130136 0.000019873 37 8 -0.000606892 0.000203539 -0.000283929 38 1 0.000208094 0.000088145 -0.000161012 39 6 -0.001021870 -0.000646521 -0.000870994 40 8 0.000507499 0.000342255 0.000349576 41 8 0.000534687 0.000320795 0.000194408 42 6 -0.000037438 -0.000263834 -0.000087827 43 1 0.000209813 0.000033270 0.000028845 44 1 -0.000091814 0.000076128 0.000251998 45 1 -0.000129168 0.000105261 -0.000138905 46 6 0.000312156 -0.000120127 0.000515324 47 6 0.000265577 -0.000454845 0.000481429 48 6 0.000269392 -0.000341883 -0.000667593 49 6 -0.000238974 0.001144520 0.000042260 50 6 0.000568740 -0.000330052 -0.000569747 51 1 -0.000345674 0.000235080 0.000005005 52 1 0.000027552 0.000220238 -0.000062999 53 1 -0.000064677 0.000172092 -0.000117699 54 1 -0.000200755 -0.000470449 0.000405823 55 1 -0.000050639 0.000164606 -0.000322927 56 8 0.000044280 0.000884050 -0.000375577 57 8 -0.000450252 -0.000041176 0.000318250 58 8 0.000162217 -0.000324713 0.000314514 59 1 -0.000064139 0.000192886 0.000015690 60 8 -0.000187704 -0.000391000 0.000459811 61 1 0.000207003 0.000102492 0.000030717 62 6 0.001026242 0.000359184 -0.000256087 63 8 -0.000379268 -0.000196798 0.000072879 64 8 -0.000526239 -0.000352094 0.000150312 65 6 -0.000022983 0.000323042 0.000083870 66 1 -0.000090034 -0.000100598 0.000178612 67 1 0.000207625 -0.000106824 -0.000015558 68 1 -0.000129388 -0.000038086 -0.000242824 69 6 0.000363822 -0.000635760 -0.000410781 70 6 -0.000056422 0.000139734 -0.000289165 71 6 0.000109701 0.000324257 0.001009513 72 6 -0.000135001 -0.000110531 0.000488642 73 6 0.000259564 -0.000255156 -0.000471424 74 1 -0.000110675 0.000319837 0.000117865 75 1 0.000288691 -0.000184996 -0.000362604 76 1 -0.000158132 0.000170129 -0.000193602 77 1 0.000036633 0.000284338 -0.000198635 78 1 0.000152226 0.000073675 0.000149734 79 8 0.000245053 -0.000456309 0.000317080 80 8 0.000072222 -0.000385410 0.000378328 81 1 -0.000237935 0.000201078 -0.000209616 82 8 0.000444942 0.000222400 -0.001726251 83 1 -0.000605344 -0.000312449 0.001003979 84 8 -0.000121797 -0.000003366 0.000072807 85 1 -0.000045168 0.000198804 0.000148903 86 6 -0.001499777 0.001489633 -0.000295393 87 8 0.000262985 -0.000543741 -0.000153269 88 8 0.001070576 -0.000392276 0.000123657 89 1 -0.000323681 -0.000273952 0.000152192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738054 RMS 0.000456956 Leave Link 716 at Sat Mar 29 11:14:55 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 0.001106722 RMS 0.000250444 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 = .25044D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -2.30D-04 DEPred=-2.42D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.8798D+00 7.3329D-01 Trust test= 9.50D-01 RLast= 2.44D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00100 0.00326 0.00340 0.00362 0.00429 Eigenvalues --- 0.00487 0.00512 0.00542 0.00555 0.00623 Eigenvalues --- 0.00671 0.00809 0.01052 0.01113 0.01199 Eigenvalues --- 0.01276 0.01294 0.01311 0.01352 0.01365 Eigenvalues --- 0.01377 0.01452 0.01464 0.01473 0.01489 Eigenvalues --- 0.01520 0.01533 0.01545 0.01572 0.01622 Eigenvalues --- 0.01715 0.01834 0.02027 0.02091 0.02168 Eigenvalues --- 0.02205 0.02227 0.02324 0.02406 0.02519 Eigenvalues --- 0.03003 0.03061 0.03099 0.03558 0.03679 Eigenvalues --- 0.03742 0.03849 0.04230 0.04349 0.04366 Eigenvalues --- 0.04472 0.04556 0.04592 0.04744 0.04773 Eigenvalues --- 0.04786 0.04817 0.04851 0.04897 0.04906 Eigenvalues --- 0.04992 0.05039 0.05096 0.05227 0.05287 Eigenvalues --- 0.05321 0.05400 0.05542 0.05705 0.05775 Eigenvalues --- 0.05861 0.05963 0.06003 0.06180 0.06205 Eigenvalues --- 0.06424 0.06622 0.06650 0.06714 0.06789 Eigenvalues --- 0.06842 0.06855 0.06921 0.07020 0.07076 Eigenvalues --- 0.07186 0.07413 0.07499 0.07677 0.07796 Eigenvalues --- 0.08232 0.08300 0.08673 0.08990 0.09239 Eigenvalues --- 0.09513 0.09683 0.10083 0.10231 0.10237 Eigenvalues --- 0.10500 0.10681 0.10689 0.10721 0.10744 Eigenvalues --- 0.11539 0.11624 0.12275 0.12333 0.13427 Eigenvalues --- 0.14072 0.15327 0.15417 0.15687 0.15832 Eigenvalues --- 0.15879 0.15960 0.15984 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16013 0.16024 0.16042 0.16095 Eigenvalues --- 0.16170 0.16311 0.16394 0.16411 0.16659 Eigenvalues --- 0.17069 0.17310 0.17475 0.17837 0.18404 Eigenvalues --- 0.19075 0.19182 0.19644 0.19905 0.20246 Eigenvalues --- 0.20326 0.20602 0.21082 0.21372 0.21460 Eigenvalues --- 0.22363 0.23193 0.23730 0.23852 0.24827 Eigenvalues --- 0.24957 0.24976 0.25002 0.25003 0.25048 Eigenvalues --- 0.25104 0.25232 0.25307 0.25626 0.25856 Eigenvalues --- 0.26156 0.26248 0.26465 0.26908 0.26928 Eigenvalues --- 0.27129 0.27478 0.27496 0.27776 0.27878 Eigenvalues --- 0.27932 0.28380 0.28440 0.29233 0.30097 Eigenvalues --- 0.30217 0.30433 0.30490 0.30521 0.30581 Eigenvalues --- 0.30612 0.30654 0.30717 0.30771 0.30844 Eigenvalues --- 0.30862 0.30892 0.31030 0.31078 0.31117 Eigenvalues --- 0.31133 0.31185 0.31275 0.31380 0.31593 Eigenvalues --- 0.31652 0.31728 0.31780 0.31860 0.31935 Eigenvalues --- 0.31939 0.31947 0.31982 0.32137 0.32595 Eigenvalues --- 0.33298 0.33570 0.34033 0.37121 0.38194 Eigenvalues --- 0.38438 0.38884 0.40682 0.40726 0.40879 Eigenvalues --- 0.40921 0.41194 0.41354 0.41384 0.41587 Eigenvalues --- 0.41750 0.42194 0.42539 0.42810 0.43115 Eigenvalues --- 0.43252 0.43512 0.43561 0.43849 0.44202 Eigenvalues --- 0.44732 0.45274 0.46352 0.47033 0.49120 Eigenvalues --- 0.50877 0.51991 0.52408 0.52867 0.53143 Eigenvalues --- 0.53242 0.53314 0.53412 0.53721 0.53759 Eigenvalues --- 0.54135 0.54207 0.54340 0.54438 0.54792 Eigenvalues --- 0.67512 0.73747 0.87750 0.89975 0.90106 Eigenvalues --- 0.90398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.38493337D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.25D-04 SmlDif= 1.00D-05 RMS Error= 0.9902384293D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.20190 0.00469 -0.39006 0.10258 0.08089 Iteration 1 RMS(Cart)= 0.03774783 RMS(Int)= 0.00188781 Iteration 2 RMS(Cart)= 0.00199414 RMS(Int)= 0.00003601 Iteration 3 RMS(Cart)= 0.00002453 RMS(Int)= 0.00002663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002663 ITry= 1 IFail=0 DXMaxC= 2.35D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53446 -0.00011 0.00001 -0.00017 -0.00013 2.53433 R2 2.58251 -0.00040 0.00014 0.00033 0.00046 2.58296 R3 2.84780 0.00001 -0.00005 -0.00059 -0.00064 2.84716 R4 2.90282 0.00096 0.00035 0.00205 0.00239 2.90521 R5 2.07557 -0.00050 -0.00027 -0.00128 -0.00155 2.07402 R6 2.69310 -0.00023 -0.00019 -0.00083 -0.00107 2.69203 R7 2.67455 0.00014 0.00006 0.00187 0.00192 2.67647 R8 2.90240 -0.00054 0.00065 0.00152 0.00218 2.90458 R9 2.08048 -0.00052 -0.00016 -0.00082 -0.00099 2.07950 R10 2.66096 0.00085 0.00017 0.00012 0.00029 2.66125 R11 2.83819 0.00041 0.00026 0.00167 0.00197 2.84015 R12 2.07832 -0.00049 -0.00016 -0.00094 -0.00110 2.07722 R13 2.71273 0.00078 -0.00021 0.00003 -0.00018 2.71255 R14 2.05049 -0.00023 -0.00008 -0.00036 -0.00043 2.05006 R15 2.71994 -0.00043 0.00068 0.00231 0.00299 2.72293 R16 1.85197 -0.00024 0.00029 0.00033 0.00061 1.85258 R17 1.83291 0.00008 0.00002 0.00006 0.00008 1.83299 R18 2.54616 0.00032 -0.00050 -0.00042 -0.00092 2.54524 R19 2.28783 -0.00036 -0.00010 -0.00008 -0.00018 2.28765 R20 2.72663 -0.00020 -0.00006 -0.00059 -0.00065 2.72598 R21 2.06387 -0.00017 -0.00025 -0.00060 -0.00085 2.06303 R22 2.06793 -0.00031 -0.00009 -0.00051 -0.00060 2.06734 R23 2.06044 -0.00029 -0.00023 -0.00051 -0.00074 2.05971 R24 2.90619 0.00039 -0.00079 -0.00099 -0.00178 2.90441 R25 2.06641 -0.00006 -0.00072 -0.00095 -0.00167 2.06474 R26 2.70141 -0.00016 -0.00059 -0.00290 -0.00348 2.69792 R27 2.87403 0.00008 -0.00001 0.00039 0.00038 2.87441 R28 2.92827 -0.00026 -0.00054 -0.00144 -0.00199 2.92628 R29 2.06978 -0.00045 -0.00030 -0.00118 -0.00148 2.06831 R30 2.66521 -0.00062 -0.00099 -0.00301 -0.00401 2.66119 R31 2.67856 -0.00005 0.00108 0.00306 0.00414 2.68270 R32 2.89514 0.00019 -0.00042 0.00005 -0.00036 2.89477 R33 2.07657 0.00003 -0.00005 -0.00011 -0.00015 2.07642 R34 2.68331 0.00015 0.00016 0.00061 0.00077 2.68408 R35 2.95736 -0.00041 0.00006 -0.00189 -0.00183 2.95554 R36 2.06712 -0.00051 -0.00014 -0.00045 -0.00058 2.06654 R37 2.70628 0.00059 0.00029 0.00136 0.00165 2.70794 R38 2.05454 -0.00013 -0.00025 -0.00061 -0.00085 2.05369 R39 2.69933 0.00000 0.00018 0.00136 0.00154 2.70087 R40 1.83433 0.00111 0.00008 0.00117 0.00125 1.83558 R41 1.84217 -0.00001 0.00035 0.00131 0.00166 1.84383 R42 2.52908 -0.00026 -0.00043 -0.00208 -0.00251 2.52657 R43 2.29389 -0.00035 -0.00005 0.00023 0.00018 2.29407 R44 2.71980 0.00005 -0.00011 -0.00019 -0.00030 2.71950 R45 2.06576 -0.00021 -0.00016 -0.00047 -0.00063 2.06513 R46 2.06040 -0.00027 -0.00019 -0.00059 -0.00078 2.05962 R47 2.06581 -0.00021 -0.00013 -0.00036 -0.00049 2.06532 R48 2.90793 0.00019 -0.00043 0.00181 0.00138 2.90931 R49 2.07308 -0.00028 -0.00022 -0.00039 -0.00061 2.07247 R50 2.71503 -0.00041 0.00001 -0.00067 -0.00066 2.71437 R51 2.87377 -0.00012 0.00002 -0.00020 -0.00018 2.87359 R52 2.94019 0.00004 -0.00049 0.00011 -0.00039 2.93981 R53 2.06577 -0.00036 -0.00024 -0.00097 -0.00121 2.06456 R54 2.70481 0.00057 0.00010 0.00102 0.00112 2.70593 R55 2.65348 -0.00042 -0.00010 -0.00037 -0.00047 2.65301 R56 2.90387 0.00023 0.00001 -0.00032 -0.00031 2.90356 R57 2.07553 -0.00023 -0.00023 -0.00062 -0.00085 2.07467 R58 2.67213 -0.00028 0.00012 -0.00046 -0.00034 2.67179 R59 2.96272 -0.00089 0.00099 -0.00213 -0.00113 2.96159 R60 2.06107 0.00005 -0.00031 -0.00018 -0.00049 2.06058 R61 2.68840 0.00048 0.00028 0.00175 0.00203 2.69043 R62 2.06889 -0.00047 -0.00004 -0.00046 -0.00050 2.06839 R63 2.70454 -0.00017 -0.00034 -0.00084 -0.00118 2.70336 R64 1.84280 -0.00015 0.00002 -0.00025 -0.00023 1.84258 R65 1.83404 0.00015 -0.00013 -0.00026 -0.00039 1.83365 R66 2.54379 -0.00014 0.00042 0.00079 0.00120 2.54500 R67 2.28636 -0.00015 -0.00033 -0.00061 -0.00094 2.28542 R68 2.72562 0.00007 0.00001 0.00024 0.00024 2.72587 R69 2.06573 -0.00022 -0.00016 -0.00048 -0.00064 2.06509 R70 2.06505 -0.00023 -0.00017 -0.00048 -0.00065 2.06440 R71 2.06029 -0.00028 -0.00018 -0.00054 -0.00072 2.05957 R72 2.92013 0.00001 0.00014 0.00082 0.00096 2.92109 R73 2.07217 -0.00021 -0.00025 -0.00058 -0.00084 2.07133 R74 2.70316 -0.00012 0.00025 -0.00009 0.00017 2.70333 R75 2.92388 0.00016 0.00031 -0.00009 0.00022 2.92410 R76 2.91932 0.00014 -0.00079 -0.00308 -0.00387 2.91545 R77 2.07135 -0.00022 -0.00020 -0.00054 -0.00073 2.07061 R78 2.75041 0.00029 0.00033 0.00150 0.00183 2.75225 R79 2.59329 -0.00029 -0.00043 -0.00097 -0.00140 2.59189 R80 2.91630 0.00002 0.00027 0.00163 0.00189 2.91819 R81 2.07197 -0.00025 -0.00027 -0.00033 -0.00061 2.07137 R82 2.71061 -0.00052 0.00040 -0.00063 -0.00023 2.71038 R83 2.90558 0.00023 -0.00031 -0.00011 -0.00042 2.90516 R84 2.07109 -0.00028 -0.00029 -0.00080 -0.00109 2.07001 R85 2.66942 0.00032 0.00040 0.00154 0.00194 2.67136 R86 2.07150 -0.00034 -0.00019 -0.00059 -0.00078 2.07073 R87 1.84997 -0.00021 0.00005 -0.00022 -0.00018 1.84979 R88 1.82685 0.00026 -0.00020 0.00001 -0.00018 1.82667 R89 1.84802 0.00002 0.00008 0.00016 0.00024 1.84826 R90 2.52739 -0.00022 -0.00024 -0.00064 -0.00088 2.52652 R91 2.28946 -0.00061 -0.00021 -0.00054 -0.00075 2.28871 R92 1.86029 -0.00034 0.00005 -0.00009 -0.00004 1.86025 A1 2.16509 0.00010 -0.00054 -0.00150 -0.00219 2.16290 A2 2.11888 -0.00030 0.00015 0.00071 0.00094 2.11982 A3 1.99863 0.00021 0.00035 0.00073 0.00115 1.99978 A4 1.88353 0.00028 0.00012 0.00128 0.00143 1.88497 A5 1.94953 -0.00007 -0.00166 -0.00269 -0.00456 1.94497 A6 1.98767 0.00038 0.00145 0.00329 0.00482 1.99248 A7 1.89204 -0.00006 0.00087 0.00114 0.00205 1.89409 A8 1.85097 -0.00060 -0.00042 -0.00406 -0.00451 1.84646 A9 1.89542 0.00001 -0.00029 0.00092 0.00074 1.89616 A10 1.88790 0.00005 -0.00097 -0.00353 -0.00462 1.88328 A11 1.87297 -0.00011 0.00069 0.00242 0.00314 1.87611 A12 1.97645 0.00027 0.00071 0.00097 0.00170 1.97815 A13 1.87841 0.00007 -0.00082 -0.00126 -0.00203 1.87638 A14 1.88835 -0.00036 -0.00010 -0.00075 -0.00081 1.88754 A15 1.95640 0.00007 0.00035 0.00183 0.00214 1.95854 A16 1.93212 -0.00012 0.00041 0.00021 0.00054 1.93266 A17 1.86877 0.00011 -0.00039 0.00106 0.00071 1.86948 A18 1.85664 -0.00013 0.00044 -0.00054 -0.00008 1.85657 A19 1.91333 0.00007 -0.00067 -0.00097 -0.00161 1.91171 A20 1.96364 0.00003 0.00048 0.00054 0.00102 1.96467 A21 1.92642 0.00003 -0.00028 -0.00025 -0.00054 1.92589 A22 2.12491 0.00006 0.00074 0.00157 0.00221 2.12712 A23 2.06064 -0.00028 -0.00012 -0.00090 -0.00098 2.05966 A24 2.09711 0.00022 -0.00065 -0.00070 -0.00129 2.09581 A25 2.03047 0.00012 -0.00229 -0.00459 -0.00719 2.02328 A26 2.11070 0.00060 -0.00192 -0.00157 -0.00349 2.10721 A27 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0.03531 0.05293 -1.37809 D100 -2.45087 0.00016 -0.00049 0.01020 0.00971 -2.44116 D101 -0.40492 0.00008 -0.00047 0.01257 0.01209 -0.39283 D102 1.70618 -0.00010 0.00112 0.01034 0.01145 1.71763 D103 1.73802 0.00008 -0.00076 0.00948 0.00872 1.74675 D104 -2.49921 0.00000 -0.00073 0.01185 0.01111 -2.48810 D105 -0.38812 -0.00017 0.00086 0.00961 0.01047 -0.37765 D106 -0.33070 0.00026 -0.00247 0.00533 0.00286 -0.32784 D107 1.71525 0.00018 -0.00244 0.00770 0.00524 1.72050 D108 -2.45684 0.00001 -0.00085 0.00546 0.00460 -2.45224 D109 1.87026 -0.00016 0.01883 0.05179 0.07063 1.94088 D110 -0.27965 -0.00023 0.01993 0.05501 0.07495 -0.20471 D111 -2.36622 -0.00003 0.01953 0.05473 0.07425 -2.29197 D112 2.61615 -0.00065 0.01459 0.00977 0.02436 2.64051 D113 -1.58712 -0.00044 0.01457 0.00944 0.02401 -1.56311 D114 0.54878 -0.00077 0.01597 0.00879 0.02476 0.57354 D115 3.12560 -0.00020 -0.00222 -0.00461 -0.00685 3.11875 D116 -0.00241 0.00032 0.00070 0.00629 0.00701 0.00460 D117 1.04275 0.00003 -0.00206 -0.00447 -0.00653 1.03622 D118 3.12974 0.00004 -0.00192 -0.00401 -0.00593 3.12381 D119 -1.06564 0.00006 -0.00211 -0.00452 -0.00663 -1.07227 D120 -2.74536 0.00002 -0.00087 0.00191 0.00105 -2.74432 D121 1.43290 0.00015 -0.00223 0.00307 0.00085 1.43375 D122 -0.66874 0.00009 -0.00297 0.00128 -0.00169 -0.67043 D123 1.47778 -0.00005 -0.00053 0.00378 0.00325 1.48103 D124 -0.62714 0.00008 -0.00189 0.00494 0.00305 -0.62409 D125 -2.72878 0.00002 -0.00264 0.00315 0.00052 -2.72827 D126 -0.70148 -0.00005 -0.00131 -0.00027 -0.00158 -0.70306 D127 -2.80640 0.00008 -0.00267 0.00089 -0.00178 -2.80818 D128 1.37514 0.00002 -0.00341 -0.00090 -0.00431 1.37082 D129 1.32824 -0.00039 0.00102 -0.00438 -0.00336 1.32488 D130 -0.72011 -0.00028 0.00162 -0.00175 -0.00013 -0.72024 D131 -2.76908 -0.00056 0.00224 0.00177 0.00401 -2.76508 D132 2.36057 -0.00019 -0.00092 0.00552 0.00461 2.36518 D133 -0.83832 0.00035 0.00570 -0.00521 0.00050 -0.83782 D134 -1.86444 -0.00043 -0.00119 0.00341 0.00222 -1.86223 D135 1.21985 0.00011 0.00543 -0.00732 -0.00189 1.21796 D136 0.20995 -0.00018 -0.00137 0.00075 -0.00063 0.20932 D137 -2.98895 0.00037 0.00525 -0.00998 -0.00474 -2.99368 D138 1.59343 -0.00003 -0.00024 -0.00426 -0.00450 1.58893 D139 -0.45303 0.00003 0.00012 -0.00134 -0.00122 -0.45425 D140 -2.59209 0.00014 0.00032 -0.00141 -0.00109 -2.59318 D141 -0.43670 -0.00005 -0.00097 -0.00435 -0.00532 -0.44203 D142 -2.48316 0.00001 -0.00060 -0.00144 -0.00204 -2.48520 D143 1.66096 0.00012 -0.00041 -0.00150 -0.00191 1.65905 D144 -2.55609 -0.00027 -0.00068 -0.00472 -0.00541 -2.56150 D145 1.68063 -0.00021 -0.00032 -0.00181 -0.00212 1.67851 D146 -0.45843 -0.00010 -0.00012 -0.00187 -0.00199 -0.46042 D147 -0.72106 0.00030 0.00065 0.00379 0.00444 -0.71663 D148 -2.82026 0.00017 0.00042 0.00407 0.00449 -2.81577 D149 1.38802 -0.00030 -0.00047 0.00257 0.00210 1.39012 D150 -2.39492 0.00018 -0.00021 -0.00626 -0.00647 -2.40138 D151 -0.25741 -0.00007 -0.00093 -0.00770 -0.00863 -0.26604 D152 1.74907 0.00032 0.00022 -0.00681 -0.00659 1.74249 D153 1.05086 -0.00004 -0.00009 0.00668 0.00659 1.05745 D154 -3.12491 -0.00016 0.00092 0.00974 0.01067 -3.11424 D155 -1.10466 -0.00013 0.00078 0.01266 0.01344 -1.09122 D156 3.08988 0.00001 -0.00046 0.00396 0.00350 3.09338 D157 -1.08589 -0.00011 0.00055 0.00702 0.00757 -1.07831 D158 0.93437 -0.00008 0.00041 0.00994 0.01034 0.94471 D159 -1.09311 0.00009 -0.00005 0.00519 0.00514 -1.08797 D160 1.01430 -0.00003 0.00096 0.00825 0.00921 1.02352 D161 3.03456 0.00000 0.00082 0.01117 0.01198 3.04654 D162 1.14001 -0.00010 -0.00171 -0.00443 -0.00614 1.13388 D163 -3.03509 -0.00009 -0.00171 -0.00535 -0.00706 -3.04215 D164 -0.96512 -0.00004 -0.00139 -0.00438 -0.00577 -0.97089 D165 -2.56640 -0.00030 0.00168 -0.00905 -0.00737 -2.57377 D166 -0.49593 -0.00007 0.00151 -0.00730 -0.00580 -0.50173 D167 1.58854 0.00003 0.00158 -0.00625 -0.00467 1.58387 D168 1.60857 -0.00029 0.00089 -0.01343 -0.01254 1.59603 D169 -2.60414 -0.00005 0.00072 -0.01169 -0.01097 -2.61511 D170 -0.51967 0.00004 0.00079 -0.01064 -0.00985 -0.52952 D171 -0.44047 -0.00040 -0.00003 -0.01780 -0.01783 -0.45830 D172 1.63000 -0.00017 -0.00020 -0.01606 -0.01626 1.61374 D173 -2.56871 -0.00007 -0.00013 -0.01501 -0.01514 -2.58385 D174 1.49398 -0.00002 0.00980 0.04195 0.05176 1.54574 D175 -0.64862 -0.00011 0.01053 0.04741 0.05793 -0.59069 D176 -2.73168 -0.00006 0.00955 0.04470 0.05425 -2.67742 D177 2.69246 -0.00043 0.00190 -0.00172 0.00019 2.69264 D178 -1.48800 -0.00013 0.00169 -0.00064 0.00105 -1.48695 D179 0.62170 -0.00023 0.00189 -0.00091 0.00098 0.62268 D180 3.12308 0.00030 0.00260 -0.00783 -0.00525 3.11783 D181 0.04022 -0.00023 -0.00423 0.00312 -0.00110 0.03912 D182 -1.06250 -0.00004 -0.00044 -0.00445 -0.00488 -1.06739 D183 1.04203 -0.00001 -0.00042 -0.00408 -0.00450 1.03753 D184 3.12688 -0.00003 -0.00051 -0.00435 -0.00486 3.12201 D185 -2.60117 -0.00002 -0.00080 0.00363 0.00284 -2.59834 D186 1.56013 -0.00017 -0.00071 0.00136 0.00065 1.56078 D187 -0.53118 -0.00014 -0.00092 0.00213 0.00120 -0.52997 D188 1.64941 0.00020 -0.00102 0.00574 0.00472 1.65413 D189 -0.47247 0.00004 -0.00093 0.00346 0.00253 -0.46994 D190 -2.56377 0.00008 -0.00115 0.00423 0.00308 -2.56069 D191 -0.53904 -0.00007 -0.00121 0.00246 0.00125 -0.53779 D192 -2.66092 -0.00022 -0.00113 0.00019 -0.00093 -2.66185 D193 1.53096 -0.00019 -0.00134 0.00096 -0.00038 1.53058 D194 -0.62767 -0.00009 0.00078 -0.00346 -0.00269 -0.63036 D195 -2.69108 0.00010 0.00082 -0.00135 -0.00053 -2.69161 D196 1.58886 -0.00011 0.00029 -0.00127 -0.00097 1.58788 D197 2.44045 0.00043 0.00137 -0.00135 0.00002 2.44047 D198 -0.70642 -0.00038 -0.00006 -0.01458 -0.01464 -0.72106 D199 -1.76721 0.00027 0.00083 -0.00323 -0.00240 -1.76961 D200 1.36911 -0.00054 -0.00060 -0.01647 -0.01706 1.35205 D201 0.21682 0.00034 0.00153 -0.00406 -0.00253 0.21429 D202 -2.93005 -0.00046 0.00011 -0.01730 -0.01719 -2.94724 D203 1.49793 -0.00004 -0.00461 -0.00689 -0.01150 1.48643 D204 -0.60652 0.00003 -0.00462 -0.00626 -0.01087 -0.61740 D205 -2.68543 0.00013 -0.00367 -0.00119 -0.00487 -2.69030 D206 -0.57825 -0.00004 -0.00344 -0.00291 -0.00635 -0.58459 D207 -2.68270 0.00003 -0.00345 -0.00228 -0.00572 -2.68842 D208 1.52158 0.00013 -0.00251 0.00279 0.00028 1.52186 D209 -2.66844 -0.00007 -0.00468 -0.00626 -0.01093 -2.67937 D210 1.51029 0.00000 -0.00469 -0.00562 -0.01031 1.49999 D211 -0.56862 0.00009 -0.00374 -0.00056 -0.00430 -0.57292 D212 1.19769 0.00011 0.00158 0.00330 0.00488 1.20257 D213 -0.90408 0.00001 0.00254 0.00700 0.00954 -0.89454 D214 -2.95291 0.00004 0.00254 0.00661 0.00915 -2.94376 D215 0.60323 -0.00015 -0.00733 -0.02768 -0.03501 0.56823 D216 2.74338 -0.00015 -0.00742 -0.02814 -0.03556 2.70782 D217 -1.49105 -0.00025 -0.00761 -0.02913 -0.03674 -1.52779 D218 -0.46914 0.00005 0.00300 0.00206 0.00507 -0.46408 D219 1.57097 -0.00003 0.00261 0.00029 0.00290 1.57386 D220 -2.69462 -0.00011 0.00249 -0.00117 0.00132 -2.69329 D221 1.62610 0.00001 0.00287 0.00113 0.00400 1.63010 D222 -2.61698 -0.00007 0.00248 -0.00064 0.00183 -2.61515 D223 -0.59938 -0.00015 0.00237 -0.00210 0.00026 -0.59912 D224 -2.54642 0.00013 0.00420 0.00616 0.01036 -2.53607 D225 -0.50631 0.00005 0.00381 0.00438 0.00819 -0.49812 D226 1.51129 -0.00003 0.00369 0.00292 0.00662 1.51790 D227 2.31190 0.00062 0.03911 0.17144 0.21058 2.52247 D228 -1.84468 0.00067 0.03889 0.17216 0.21102 -1.63366 D229 0.25495 0.00074 0.04025 0.17721 0.21746 0.47241 D230 -1.07257 -0.00008 -0.00044 -0.00541 -0.00585 -1.07842 D231 1.01565 0.00002 -0.00085 -0.00286 -0.00371 1.01194 D232 3.10423 -0.00003 -0.00057 -0.00408 -0.00465 3.09958 D233 -3.10083 0.00000 0.00010 -0.00377 -0.00367 -3.10450 D234 -1.01261 0.00011 -0.00031 -0.00122 -0.00153 -1.01414 D235 1.07597 0.00005 -0.00003 -0.00243 -0.00246 1.07350 D236 1.14903 -0.00006 -0.00021 -0.00536 -0.00557 1.14346 D237 -3.04594 0.00005 -0.00062 -0.00281 -0.00343 -3.04937 D238 -0.95736 -0.00001 -0.00034 -0.00402 -0.00436 -0.96173 D239 1.09191 -0.00014 0.00348 0.00403 0.00751 1.09941 D240 -1.12055 -0.00001 0.00289 0.00234 0.00524 -1.11531 D241 3.11370 -0.00014 0.00290 0.00176 0.00466 3.11835 D242 -0.01087 -0.00034 -0.00057 -0.00910 -0.00968 -0.02055 D243 3.13595 0.00045 0.00084 0.00400 0.00486 3.14080 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.234992 0.001800 NO RMS Displacement 0.038247 0.001200 NO Predicted change in Energy=-2.446457D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:14:55 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.477675 0.150713 0.991094 2 6 0 -5.952177 0.104350 -0.817478 3 6 0 -6.660463 1.336378 -1.403946 4 6 0 -8.170333 1.169575 -1.169535 5 6 0 -8.441637 0.685209 0.227112 6 1 0 -6.491416 1.328727 -2.491280 7 1 0 -8.630847 2.157473 -1.311880 8 1 0 -9.431285 0.794402 0.657875 9 1 0 -6.357450 -0.787469 -1.312430 10 8 0 -6.183117 -0.011262 0.583477 11 8 0 -4.555441 0.073185 -1.050164 12 8 0 -6.255646 2.547724 -0.810654 13 1 0 -5.382449 2.778156 -1.192104 14 8 0 -8.636420 0.252738 -2.170831 15 1 0 -9.488086 -0.104272 -1.874075 16 6 0 -7.745286 -0.274404 2.411539 17 8 0 -7.047752 -1.300134 2.936335 18 8 0 -8.568507 0.304039 3.084741 19 6 0 -6.398290 -2.307725 2.133940 20 1 0 -6.399366 -3.204521 2.756499 21 1 0 -6.958659 -2.506822 1.215706 22 1 0 -5.375652 -2.024756 1.884684 23 6 0 -2.365364 -0.347487 -0.183815 24 6 0 -0.925311 1.382602 -0.913131 25 6 0 -1.786181 2.289274 0.000522 26 6 0 -3.272383 2.020187 -0.255125 27 6 0 -3.630135 0.513343 -0.037097 28 1 0 -1.811505 -0.315186 0.757462 29 1 0 -1.567701 3.336224 -0.251493 30 1 0 -3.861516 2.631884 0.433809 31 1 0 -4.059578 0.364802 0.950109 32 1 0 -0.735769 1.869565 -1.874835 33 8 0 -1.557301 0.167862 -1.241984 34 8 0 0.306754 1.197136 -0.232728 35 8 0 -1.555410 2.039729 1.379605 36 1 0 -0.594260 1.937154 1.475449 37 8 0 -3.584328 2.435399 -1.590683 38 1 0 -3.769481 1.617151 -2.088886 39 6 0 -2.715161 -1.810096 -0.412006 40 8 0 -2.183628 -2.325077 -1.525490 41 8 0 -3.393224 -2.433398 0.378848 42 6 0 -2.471830 -3.716220 -1.754964 43 1 0 -3.550705 -3.875911 -1.824094 44 1 0 -1.984638 -3.960779 -2.698748 45 1 0 -2.069891 -4.327057 -0.942682 46 6 0 2.688368 0.981985 -0.468519 47 6 0 3.493792 -1.076698 0.356586 48 6 0 2.603749 -1.702993 -0.755040 49 6 0 1.212412 -1.052723 -0.708545 50 6 0 1.314426 0.490858 -0.959706 51 1 0 3.418155 0.776085 -1.260841 52 1 0 2.490667 -2.770660 -0.525651 53 1 0 0.570229 -1.503575 -1.465734 54 1 0 1.219288 0.714347 -2.026959 55 1 0 3.419956 -1.645434 1.286470 56 8 0 3.058076 0.241889 0.705689 57 8 0 4.820612 -1.036211 -0.100448 58 8 0 3.140525 -1.517723 -2.049846 59 1 0 3.978358 -2.015455 -2.081786 60 8 0 0.616327 -1.346026 0.550669 61 1 0 0.885436 -0.647957 1.168578 62 6 0 2.729656 2.483485 -0.231587 63 8 0 3.340086 2.819443 0.920912 64 8 0 2.311697 3.278655 -1.041304 65 6 0 3.428651 4.237401 1.170437 66 1 0 4.008512 4.727766 0.384618 67 1 0 2.430215 4.679375 1.204963 68 1 0 3.923350 4.330967 2.137057 69 6 0 7.065220 -1.914510 0.007775 70 6 0 7.472115 0.413521 -0.484727 71 6 0 6.862522 0.930842 0.834734 72 6 0 6.280149 -0.214241 1.691653 73 6 0 5.852081 -1.405609 0.819396 74 1 0 7.583111 -2.673380 0.605558 75 1 0 6.064112 1.640792 0.589803 76 1 0 7.093191 -0.557630 2.340458 77 1 0 5.484690 -2.214044 1.461418 78 1 0 6.699217 0.317066 -1.255396 79 8 0 8.045343 -0.903983 -0.246462 80 8 0 8.459303 1.237097 -0.962616 81 1 0 8.887066 1.614679 -0.167235 82 8 0 7.916674 1.593872 1.546274 83 1 0 7.545374 2.352229 2.016815 84 8 0 5.254040 0.233922 2.554546 85 1 0 4.516683 0.569185 2.006364 86 6 0 6.652203 -2.590791 -1.321286 87 8 0 7.459300 -2.286578 -2.342829 88 8 0 5.706460 -3.339638 -1.429169 89 1 0 8.136813 -1.666080 -1.989271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1341447 0.0223687 0.0213060 Leave Link 202 at Sat Mar 29 11:14:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7765.8436177218 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:14:55 2014, MaxMem= 1048576000 cpu: 0.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 676 692 699 706 716 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:14:58 2014, MaxMem= 1048576000 cpu: 21.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:14:58 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000295 -0.000972 -0.002385 Rot= 1.000000 -0.000051 -0.000152 -0.000123 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= -2856.86108072352 Leave Link 401 at Sat Mar 29 11:15:04 2014, MaxMem= 1048576000 cpu: 45.3 (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= -2856.95743839360 DIIS: error= 2.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95743839360 IErMin= 1 ErrMin= 2.63D-03 ErrMax= 2.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-03 BMatP= 5.57D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.361 Goal= None Shift= 0.000 GapD= 1.361 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.70D-04 MaxDP=3.00D-02 OVMax= 2.06D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.70D-04 CP: 1.00D+00 E= -2856.96686729738 Delta-E= -0.009428903775 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96686729738 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 5.57D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: -0.476D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.475D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=3.71D-03 DE=-9.43D-03 OVMax= 3.33D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.07D-05 CP: 1.00D+00 1.08D+00 E= -2856.96691263102 Delta-E= -0.000045333638 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96691263102 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.05D-04 IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01 Coeff-Com: -0.441D-01 0.599D+00 0.445D+00 Coeff-En: 0.000D+00 0.366D+00 0.634D+00 Coeff: -0.154D-01 0.448D+00 0.568D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=2.01D-03 DE=-4.53D-05 OVMax= 1.57D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 1.10D+00 4.79D-01 E= -2856.96699570538 Delta-E= -0.000083074365 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96699570538 IErMin= 4 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.183D-01 0.194D+00 0.363D+00 0.461D+00 Coeff-En: 0.000D+00 0.000D+00 0.241D+00 0.759D+00 Coeff: -0.182D-01 0.194D+00 0.362D+00 0.462D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.13D-06 MaxDP=7.01D-04 DE=-8.31D-05 OVMax= 7.23D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96673384421 Delta-E= 0.000261861174 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96673384421 IErMin= 1 ErrMin= 6.37D-05 ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-06 BMatP= 8.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.13D-06 MaxDP=7.01D-04 DE= 2.62D-04 OVMax= 6.10D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -2856.96673445394 Delta-E= -0.000000609734 Rises=F Damp=F DIIS: error= 8.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96673445394 IErMin= 1 ErrMin= 6.37D-05 ErrMax= 8.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-06 BMatP= 8.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D+00 0.483D+00 Coeff: 0.517D+00 0.483D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=7.22D-04 DE=-6.10D-07 OVMax= 6.52D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.49D-06 CP: 1.00D+00 9.71D-01 E= -2856.96673917551 Delta-E= -0.000004721567 Rises=F Damp=F DIIS: error= 5.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96673917551 IErMin= 3 ErrMin= 5.30D-05 ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 8.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-02 0.371D+00 0.619D+00 Coeff: 0.988D-02 0.371D+00 0.619D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.89D-04 DE=-4.72D-06 OVMax= 2.63D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.59D-07 CP: 1.00D+00 9.91D-01 6.38D-01 E= -2856.96674165722 Delta-E= -0.000002481709 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96674165722 IErMin= 4 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-08 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02 0.205D+00 0.362D+00 0.438D+00 Coeff: -0.540D-02 0.205D+00 0.362D+00 0.438D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=3.19D-05 DE=-2.48D-06 OVMax= 2.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 9.92D-01 6.43D-01 4.61D-01 E= -2856.96674173838 Delta-E= -0.000000081161 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96674173838 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 9.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.105D+00 0.186D+00 0.241D+00 0.471D+00 Coeff: -0.311D-02 0.105D+00 0.186D+00 0.241D+00 0.471D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.55D-08 MaxDP=6.60D-06 DE=-8.12D-08 OVMax= 7.60D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 1.00D+00 9.92D-01 6.43D-01 4.75D-01 8.34D-01 E= -2856.96674173951 Delta-E= -0.000000001130 Rises=F Damp=F DIIS: error= 6.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96674173951 IErMin= 6 ErrMin= 6.95D-07 ErrMax= 6.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-03 0.160D-01 0.288D-01 0.462D-01 0.291D+00 0.619D+00 Coeff: -0.614D-03 0.160D-01 0.288D-01 0.462D-01 0.291D+00 0.619D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=2.73D-06 DE=-1.13D-09 OVMax= 3.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 9.92D-01 6.43D-01 4.78D-01 8.87D-01 CP: 7.55D-01 E= -2856.96674173996 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96674173996 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-04-0.109D-02-0.160D-02 0.354D-02 0.131D+00 0.384D+00 Coeff-Com: 0.485D+00 Coeff: -0.578D-04-0.109D-02-0.160D-02 0.354D-02 0.131D+00 0.384D+00 Coeff: 0.485D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.49D-09 MaxDP=8.09D-07 DE=-4.55D-10 OVMax= 9.82D-07 SCF Done: E(RB3LYP) = -2856.96674174 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0086 KE= 2.832471387464D+03 PE=-2.222413719980D+04 EE= 8.768855452879D+03 Leave Link 502 at Sat Mar 29 11:18:09 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 Sat Mar 29 11:18:09 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:18:09 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:19:06 2014, MaxMem= 1048576000 cpu: 452.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.32946092D+00 1.05295091D-01-2.35097206D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711728 0.001012103 -0.000076156 2 6 0.000211445 0.000475675 0.000500485 3 6 -0.001531895 -0.000762803 -0.000823432 4 6 0.000521896 0.001334195 0.000474723 5 6 -0.000141678 -0.000230630 -0.000112715 6 1 0.000233858 -0.000107548 0.000319414 7 1 -0.000005475 -0.000163444 -0.000043480 8 1 0.000068393 0.000014846 0.000165047 9 1 0.000287448 -0.000130503 -0.000013629 10 8 -0.000595418 -0.001531665 -0.000529020 11 8 0.000363591 0.000131837 0.000751048 12 8 0.001010566 0.000822677 0.000120646 13 1 -0.000858804 -0.000237740 0.000190849 14 8 0.000220983 -0.000746164 -0.000437443 15 1 -0.000071691 0.000093552 0.000066689 16 6 -0.000360396 0.000391097 -0.000168539 17 8 0.000275621 -0.000300607 0.000220687 18 8 0.000039012 -0.000321592 -0.000024667 19 6 -0.000068194 0.000304487 0.000191779 20 1 -0.000000250 -0.000101270 -0.000003749 21 1 -0.000075585 -0.000019396 -0.000029567 22 1 -0.000006506 -0.000097548 0.000063610 23 6 -0.000010353 -0.000794205 -0.000389331 24 6 0.000436383 0.001611862 -0.000490121 25 6 -0.000223134 -0.000431680 0.000332209 26 6 0.000587682 -0.000312676 -0.000098772 27 6 -0.001164847 0.000645916 -0.000659182 28 1 0.000310768 0.000090118 0.000363992 29 1 0.000209731 0.000044563 0.000132764 30 1 0.000029711 0.000109550 -0.000279036 31 1 -0.000007446 -0.000017911 0.000161897 32 1 0.000101723 -0.000035775 -0.000092236 33 8 0.000290849 -0.000083742 -0.000232475 34 8 -0.000565816 -0.001574422 0.000318299 35 8 -0.000208720 0.000558514 -0.000294497 36 1 0.000410555 -0.000159902 0.000245863 37 8 -0.001117552 0.000373891 0.000250165 38 1 0.000921120 -0.000111192 0.000017365 39 6 0.000472989 -0.000097321 0.000964283 40 8 0.000018140 0.000066067 -0.000337914 41 8 -0.000320830 0.000017263 -0.000555234 42 6 0.000054769 -0.000321131 -0.000019033 43 1 -0.000002292 0.000045842 -0.000010668 44 1 0.000005604 0.000024935 0.000001689 45 1 -0.000074904 0.000012795 0.000024758 46 6 0.000154166 -0.000351259 0.000329197 47 6 0.000074231 -0.000355056 0.000027891 48 6 0.000018011 -0.000090996 -0.000414621 49 6 0.000278963 0.001242544 0.000504755 50 6 -0.000004583 0.000216054 -0.000281767 51 1 -0.000199383 0.000172249 -0.000233280 52 1 0.000083495 -0.000065589 0.000005461 53 1 -0.000136840 0.000094734 -0.000220214 54 1 0.000032177 -0.000722691 0.000057382 55 1 -0.000026464 0.000113995 -0.000008528 56 8 0.000261681 0.000851784 -0.000474942 57 8 -0.000167610 0.000247282 0.000077028 58 8 0.000049744 -0.000153031 0.000148232 59 1 -0.000250302 0.000113343 0.000084984 60 8 -0.000733021 -0.000334776 -0.000065816 61 1 0.000209818 -0.000048968 0.000111699 62 6 0.001331740 -0.000065648 0.000254326 63 8 -0.000616040 -0.000056627 -0.000087010 64 8 -0.000937914 -0.000033520 -0.000212439 65 6 -0.000063087 0.000118356 0.000132464 66 1 0.000030048 -0.000049881 0.000016024 67 1 -0.000008845 -0.000024736 -0.000040699 68 1 0.000042245 -0.000054337 -0.000028895 69 6 -0.000019119 -0.000048435 -0.000240097 70 6 -0.000106257 -0.000302449 0.000118348 71 6 0.000683648 0.000241580 0.001441642 72 6 -0.000124478 0.000391155 0.000255863 73 6 0.000155681 -0.000218936 -0.000187094 74 1 -0.000008090 0.000008314 0.000055973 75 1 -0.000088405 0.000369127 -0.000409700 76 1 0.000011348 -0.000000904 0.000095619 77 1 0.000046646 0.000039625 0.000041567 78 1 -0.000219281 -0.000026389 0.000055210 79 8 0.000108016 -0.000218302 -0.000186661 80 8 0.000415965 -0.000002231 0.000657492 81 1 0.000083057 0.000082604 -0.000570005 82 8 -0.000224393 -0.000457402 -0.002464385 83 1 -0.000875550 -0.000183486 0.001304729 84 8 0.000435508 -0.000071631 0.000000960 85 1 -0.000180547 0.000064298 0.000064934 86 6 -0.000281510 0.000248349 0.000500471 87 8 0.000181765 0.000198899 -0.000376306 88 8 0.000138009 -0.000021205 0.000002038 89 1 0.000062981 -0.000346720 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464385 RMS 0.000450458 Leave Link 716 at Sat Mar 29 11:19:06 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679532 RMS 0.000250299 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 = .25030D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -2.96D-04 DEPred=-2.45D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 2.8798D+00 1.3588D+00 Trust test= 1.21D+00 RLast= 4.53D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00323 0.00346 0.00357 0.00428 Eigenvalues --- 0.00493 0.00512 0.00543 0.00561 0.00634 Eigenvalues --- 0.00674 0.00782 0.01042 0.01162 0.01260 Eigenvalues --- 0.01276 0.01288 0.01310 0.01326 0.01359 Eigenvalues --- 0.01366 0.01389 0.01466 0.01475 0.01490 Eigenvalues --- 0.01518 0.01529 0.01552 0.01600 0.01671 Eigenvalues --- 0.01716 0.01774 0.01908 0.02069 0.02167 Eigenvalues --- 0.02204 0.02226 0.02391 0.02432 0.02515 Eigenvalues --- 0.03004 0.03060 0.03117 0.03547 0.03672 Eigenvalues --- 0.03746 0.03841 0.04225 0.04320 0.04355 Eigenvalues --- 0.04470 0.04524 0.04579 0.04750 0.04763 Eigenvalues --- 0.04800 0.04829 0.04856 0.04901 0.04909 Eigenvalues --- 0.05006 0.05041 0.05167 0.05240 0.05273 Eigenvalues --- 0.05335 0.05391 0.05545 0.05724 0.05797 Eigenvalues --- 0.05899 0.05961 0.05985 0.06179 0.06198 Eigenvalues --- 0.06405 0.06591 0.06646 0.06707 0.06785 Eigenvalues --- 0.06817 0.06862 0.06883 0.07026 0.07056 Eigenvalues --- 0.07195 0.07417 0.07499 0.07668 0.07782 Eigenvalues --- 0.08218 0.08264 0.08653 0.09014 0.09254 Eigenvalues --- 0.09499 0.09702 0.10069 0.10230 0.10233 Eigenvalues --- 0.10350 0.10676 0.10680 0.10690 0.10724 Eigenvalues --- 0.11530 0.11581 0.12251 0.12343 0.13406 Eigenvalues --- 0.14076 0.15335 0.15393 0.15651 0.15813 Eigenvalues --- 0.15858 0.15960 0.15966 0.15986 0.15994 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16013 0.16019 0.16034 0.16058 Eigenvalues --- 0.16163 0.16315 0.16333 0.16593 0.16668 Eigenvalues --- 0.17110 0.17318 0.17583 0.17827 0.18405 Eigenvalues --- 0.19055 0.19189 0.19637 0.19921 0.20247 Eigenvalues --- 0.20296 0.20618 0.21190 0.21332 0.21487 Eigenvalues --- 0.22357 0.23324 0.23737 0.23789 0.24840 Eigenvalues --- 0.24959 0.24986 0.24999 0.25007 0.25061 Eigenvalues --- 0.25108 0.25230 0.25271 0.25675 0.25832 Eigenvalues --- 0.26141 0.26236 0.26660 0.26880 0.26926 Eigenvalues --- 0.27133 0.27400 0.27519 0.27762 0.27910 Eigenvalues --- 0.28036 0.28385 0.28510 0.28882 0.30095 Eigenvalues --- 0.30244 0.30433 0.30480 0.30515 0.30569 Eigenvalues --- 0.30589 0.30651 0.30711 0.30758 0.30812 Eigenvalues --- 0.30883 0.30914 0.31026 0.31102 0.31110 Eigenvalues --- 0.31132 0.31179 0.31232 0.31396 0.31592 Eigenvalues --- 0.31636 0.31723 0.31780 0.31855 0.31935 Eigenvalues --- 0.31940 0.31947 0.31988 0.32054 0.32581 Eigenvalues --- 0.33330 0.33570 0.34189 0.37057 0.38213 Eigenvalues --- 0.38509 0.38868 0.40667 0.40718 0.40875 Eigenvalues --- 0.40933 0.41241 0.41338 0.41382 0.41599 Eigenvalues --- 0.41693 0.42115 0.42506 0.42782 0.43017 Eigenvalues --- 0.43348 0.43394 0.43548 0.44156 0.44237 Eigenvalues --- 0.44754 0.45259 0.46415 0.46920 0.49159 Eigenvalues --- 0.50879 0.51988 0.52480 0.52840 0.53155 Eigenvalues --- 0.53253 0.53342 0.53403 0.53719 0.53758 Eigenvalues --- 0.53961 0.54240 0.54434 0.54739 0.54811 Eigenvalues --- 0.67499 0.73427 0.87795 0.89982 0.90115 Eigenvalues --- 0.90420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.08315454D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.08D-04 SmlDif= 1.00D-05 RMS Error= 0.1288467035D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17132 -0.23799 -0.20348 -0.15639 0.42653 Iteration 1 RMS(Cart)= 0.05867082 RMS(Int)= 0.00577575 Iteration 2 RMS(Cart)= 0.00580163 RMS(Int)= 0.00021755 Iteration 3 RMS(Cart)= 0.00021851 RMS(Int)= 0.00003485 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003485 ITry= 1 IFail=0 DXMaxC= 2.99D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53433 0.00005 0.00009 -0.00053 -0.00047 2.53386 R2 2.58296 -0.00019 -0.00084 0.00049 -0.00034 2.58262 R3 2.84716 0.00030 -0.00014 -0.00075 -0.00089 2.84627 R4 2.90521 0.00029 0.00180 0.00280 0.00461 2.90981 R5 2.07402 0.00001 -0.00150 -0.00078 -0.00228 2.07175 R6 2.69203 -0.00020 -0.00005 -0.00144 -0.00146 2.69057 R7 2.67647 0.00013 -0.00072 0.00250 0.00179 2.67826 R8 2.90458 -0.00074 -0.00161 0.00153 -0.00007 2.90451 R9 2.07950 -0.00028 -0.00130 -0.00087 -0.00217 2.07733 R10 2.66125 0.00068 0.00129 0.00082 0.00211 2.66336 R11 2.84015 0.00003 0.00066 0.00179 0.00242 2.84257 R12 2.07722 -0.00014 -0.00138 -0.00065 -0.00203 2.07519 R13 2.71255 0.00063 0.00179 0.00037 0.00216 2.71471 R14 2.05006 0.00000 -0.00057 -0.00015 -0.00072 2.04934 R15 2.72293 -0.00064 -0.00210 0.00200 -0.00011 2.72283 R16 1.85258 -0.00089 -0.00017 -0.00038 -0.00055 1.85203 R17 1.83299 0.00005 0.00014 0.00009 0.00023 1.83322 R18 2.54524 0.00040 -0.00004 0.00081 0.00077 2.54600 R19 2.28765 -0.00019 -0.00051 0.00033 -0.00018 2.28747 R20 2.72598 -0.00025 -0.00050 -0.00087 -0.00136 2.72462 R21 2.06303 0.00008 -0.00051 -0.00026 -0.00077 2.06226 R22 2.06734 0.00007 -0.00062 0.00008 -0.00053 2.06680 R23 2.05971 -0.00005 -0.00070 -0.00003 -0.00074 2.05897 R24 2.90441 0.00069 0.00107 -0.00103 0.00004 2.90445 R25 2.06474 0.00047 -0.00059 0.00100 0.00041 2.06515 R26 2.69792 0.00021 0.00094 -0.00378 -0.00284 2.69508 R27 2.87441 0.00019 0.00017 0.00080 0.00097 2.87538 R28 2.92628 0.00014 -0.00070 -0.00069 -0.00139 2.92489 R29 2.06831 0.00008 -0.00124 -0.00081 -0.00205 2.06626 R30 2.66119 0.00012 0.00042 -0.00316 -0.00273 2.65846 R31 2.68270 -0.00059 -0.00093 0.00364 0.00271 2.68541 R32 2.89477 0.00020 0.00057 -0.00020 0.00036 2.89513 R33 2.07642 0.00005 -0.00036 0.00044 0.00008 2.07650 R34 2.68408 -0.00008 0.00025 -0.00008 0.00017 2.68425 R35 2.95554 0.00035 0.00064 -0.00282 -0.00219 2.95335 R36 2.06654 -0.00013 -0.00142 0.00012 -0.00131 2.06523 R37 2.70794 -0.00013 0.00071 0.00111 0.00183 2.70976 R38 2.05369 0.00015 -0.00030 0.00027 -0.00003 2.05366 R39 2.70087 -0.00045 -0.00022 0.00163 0.00142 2.70229 R40 1.83558 0.00045 0.00124 0.00122 0.00245 1.83803 R41 1.84383 -0.00009 -0.00033 0.00178 0.00144 1.84528 R42 2.52657 0.00036 0.00002 -0.00206 -0.00204 2.52453 R43 2.29407 -0.00019 -0.00059 0.00067 0.00008 2.29415 R44 2.71950 0.00023 0.00031 0.00004 0.00035 2.71985 R45 2.06513 0.00000 -0.00057 -0.00023 -0.00080 2.06432 R46 2.05962 0.00000 -0.00076 -0.00023 -0.00099 2.05863 R47 2.06532 -0.00002 -0.00062 -0.00008 -0.00070 2.06463 R48 2.90931 -0.00032 0.00156 0.00093 0.00250 2.91182 R49 2.07247 0.00000 -0.00089 0.00038 -0.00051 2.07196 R50 2.71437 -0.00042 -0.00038 -0.00210 -0.00250 2.71187 R51 2.87359 -0.00017 0.00016 -0.00127 -0.00111 2.87248 R52 2.93981 0.00040 0.00004 0.00089 0.00092 2.94073 R53 2.06456 -0.00006 -0.00086 -0.00075 -0.00161 2.06295 R54 2.70593 0.00039 0.00085 0.00176 0.00261 2.70855 R55 2.65301 -0.00006 -0.00080 -0.00017 -0.00096 2.65205 R56 2.90356 0.00019 -0.00011 0.00036 0.00024 2.90380 R57 2.07467 0.00006 -0.00073 -0.00007 -0.00080 2.07387 R58 2.67179 -0.00029 -0.00042 -0.00110 -0.00152 2.67027 R59 2.96159 -0.00098 -0.00258 -0.00395 -0.00651 2.95507 R60 2.06058 0.00019 -0.00045 0.00083 0.00038 2.06097 R61 2.69043 0.00034 0.00026 0.00345 0.00371 2.69414 R62 2.06839 -0.00021 -0.00126 -0.00055 -0.00181 2.06658 R63 2.70336 0.00032 -0.00011 -0.00147 -0.00158 2.70178 R64 1.84258 -0.00028 -0.00024 -0.00060 -0.00084 1.84173 R65 1.83365 0.00009 0.00038 -0.00063 -0.00024 1.83341 R66 2.54500 -0.00029 -0.00095 0.00124 0.00029 2.54528 R67 2.28542 0.00044 -0.00014 -0.00003 -0.00017 2.28525 R68 2.72587 0.00000 0.00019 0.00023 0.00042 2.72629 R69 2.06509 -0.00002 -0.00061 -0.00028 -0.00088 2.06421 R70 2.06440 0.00000 -0.00060 -0.00026 -0.00086 2.06354 R71 2.05957 -0.00001 -0.00079 -0.00016 -0.00094 2.05863 R72 2.92109 -0.00001 -0.00077 0.00114 0.00035 2.92144 R73 2.07133 0.00002 -0.00079 -0.00001 -0.00080 2.07053 R74 2.70333 -0.00020 -0.00006 -0.00020 -0.00028 2.70305 R75 2.92410 -0.00017 0.00022 -0.00173 -0.00151 2.92259 R76 2.91545 0.00025 0.00182 -0.00388 -0.00204 2.91341 R77 2.07061 0.00012 -0.00067 0.00022 -0.00045 2.07016 R78 2.75225 0.00012 0.00049 0.00234 0.00285 2.75509 R79 2.59189 0.00038 -0.00048 0.00004 -0.00045 2.59144 R80 2.91819 -0.00025 -0.00055 0.00097 0.00043 2.91863 R81 2.07137 0.00039 -0.00079 0.00164 0.00085 2.07221 R82 2.71038 -0.00168 -0.00037 -0.00455 -0.00492 2.70546 R83 2.90516 0.00021 0.00015 -0.00123 -0.00108 2.90408 R84 2.07001 0.00007 -0.00086 -0.00015 -0.00101 2.06899 R85 2.67136 -0.00015 0.00021 0.00143 0.00164 2.67300 R86 2.07073 -0.00002 -0.00096 -0.00007 -0.00104 2.06969 R87 1.84979 -0.00039 0.00002 -0.00136 -0.00134 1.84845 R88 1.82667 0.00083 0.00031 0.00133 0.00164 1.82831 R89 1.84826 0.00012 -0.00002 0.00030 0.00028 1.84854 R90 2.52652 0.00040 -0.00038 0.00034 -0.00004 2.52648 R91 2.28871 -0.00009 -0.00066 -0.00017 -0.00083 2.28788 R92 1.86025 -0.00017 -0.00033 -0.00024 -0.00057 1.85968 A1 2.16290 0.00006 0.00108 -0.00131 -0.00007 2.16283 A2 2.11982 -0.00047 -0.00097 0.00017 -0.00087 2.11895 A3 1.99978 0.00042 -0.00005 0.00121 0.00109 2.00086 A4 1.88497 -0.00002 0.00195 0.00313 0.00504 1.89001 A5 1.94497 0.00012 0.00034 0.00106 0.00159 1.94656 A6 1.99248 -0.00001 -0.00053 0.00098 0.00040 1.99288 A7 1.89409 -0.00012 -0.00014 0.00182 0.00164 1.89573 A8 1.84646 -0.00010 -0.00328 -0.00334 -0.00659 1.83986 A9 1.89616 0.00012 0.00146 -0.00370 -0.00234 1.89382 A10 1.88328 0.00016 0.00031 -0.00086 -0.00042 1.88286 A11 1.87611 -0.00019 -0.00082 0.00042 -0.00043 1.87568 A12 1.97815 0.00002 -0.00035 0.00108 0.00069 1.97884 A13 1.87638 0.00015 0.00113 -0.00127 -0.00020 1.87618 A14 1.88754 -0.00015 -0.00135 0.00130 -0.00008 1.88746 A15 1.95854 0.00002 0.00115 -0.00082 0.00036 1.95891 A16 1.93266 -0.00001 -0.00190 0.00115 -0.00063 1.93203 A17 1.86948 0.00002 0.00171 0.00257 0.00424 1.87372 A18 1.85657 -0.00013 -0.00068 -0.00199 -0.00269 1.85388 A19 1.91171 0.00010 0.00071 -0.00027 0.00040 1.91211 A20 1.96467 -0.00009 -0.00002 -0.00086 -0.00091 1.96376 A21 1.92589 0.00012 0.00020 -0.00045 -0.00023 1.92566 A22 2.12712 0.00000 -0.00037 0.00158 0.00133 2.12845 A23 2.05966 -0.00015 -0.00129 -0.00088 -0.00223 2.05743 A24 2.09581 0.00015 0.00164 -0.00068 0.00090 2.09671 A25 2.02328 -0.00002 0.00042 -0.00102 -0.00030 2.02298 A26 2.10721 0.00068 0.00014 -0.00473 -0.00459 2.10262 A27 1.86952 -0.00021 0.00064 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-0.00695 -0.01890 0.19041 D137 -2.99368 0.00055 -0.00518 0.02331 0.01814 -2.97555 D138 1.58893 0.00002 0.00096 -0.00266 -0.00170 1.58723 D139 -0.45425 -0.00008 0.00094 -0.00127 -0.00033 -0.45457 D140 -2.59318 -0.00002 0.00056 0.00255 0.00311 -2.59006 D141 -0.44203 0.00002 0.00109 -0.00437 -0.00327 -0.44530 D142 -2.48520 -0.00007 0.00107 -0.00298 -0.00190 -2.48710 D143 1.65905 -0.00002 0.00069 0.00085 0.00155 1.66060 D144 -2.56150 -0.00006 0.00027 -0.00505 -0.00477 -2.56627 D145 1.67851 -0.00015 0.00026 -0.00366 -0.00339 1.67512 D146 -0.46042 -0.00010 -0.00012 0.00016 0.00005 -0.46037 D147 -0.71663 0.00019 -0.00104 0.01332 0.01230 -0.70433 D148 -2.81577 0.00013 -0.00074 0.01236 0.01163 -2.80414 D149 1.39012 -0.00001 -0.00096 0.01109 0.01014 1.40027 D150 -2.40138 0.00013 0.00595 -0.00434 0.00161 -2.39978 D151 -0.26604 0.00013 0.00515 -0.00820 -0.00304 -0.26908 D152 1.74249 0.00035 0.00548 -0.00808 -0.00260 1.73989 D153 1.05745 -0.00010 0.00556 -0.00956 -0.00398 1.05347 D154 -3.11424 -0.00026 0.00366 -0.01115 -0.00747 -3.12172 D155 -1.09122 -0.00035 0.00504 -0.01235 -0.00729 -1.09851 D156 3.09338 0.00007 0.00507 -0.01128 -0.00620 3.08719 D157 -1.07831 -0.00009 0.00318 -0.01286 -0.00969 -1.08800 D158 0.94471 -0.00018 0.00456 -0.01406 -0.00951 0.93521 D159 -1.08797 0.00003 0.00627 -0.01201 -0.00572 -1.09369 D160 1.02352 -0.00014 0.00438 -0.01359 -0.00921 1.01431 D161 3.04654 -0.00022 0.00576 -0.01479 -0.00903 3.03751 D162 1.13388 -0.00004 -0.00007 -0.00672 -0.00679 1.12709 D163 -3.04215 0.00007 -0.00150 -0.00349 -0.00500 -3.04715 D164 -0.97089 -0.00001 -0.00013 -0.00327 -0.00339 -0.97428 D165 -2.57377 -0.00007 -0.01549 0.00754 -0.00794 -2.58171 D166 -0.50173 -0.00007 -0.01247 0.01077 -0.00169 -0.50342 D167 1.58387 -0.00007 -0.01244 0.01177 -0.00066 1.58321 D168 1.59603 -0.00001 -0.01413 0.00566 -0.00847 1.58756 D169 -2.61511 -0.00001 -0.01111 0.00888 -0.00222 -2.61733 D170 -0.52952 -0.00001 -0.01108 0.00988 -0.00119 -0.53071 D171 -0.45830 0.00012 -0.01454 0.00556 -0.00897 -0.46727 D172 1.61374 0.00012 -0.01152 0.00879 -0.00272 1.61102 D173 -2.58385 0.00012 -0.01149 0.00979 -0.00169 -2.58554 D174 1.54574 -0.00018 -0.02060 0.06924 0.04864 1.59438 D175 -0.59069 -0.00014 -0.01992 0.06629 0.04638 -0.54431 D176 -2.67742 -0.00007 -0.01954 0.06904 0.04951 -2.62792 D177 2.69264 -0.00027 -0.00318 0.00460 0.00142 2.69406 D178 -1.48695 -0.00009 -0.00273 0.00338 0.00065 -1.48630 D179 0.62268 -0.00007 -0.00365 0.00344 -0.00021 0.62247 D180 3.11783 0.00035 0.00495 0.01258 0.01751 3.13534 D181 0.03912 -0.00032 -0.00197 -0.01844 -0.02039 0.01873 D182 -1.06739 -0.00005 0.00079 -0.00875 -0.00797 -1.07536 D183 1.03753 -0.00003 0.00072 -0.00793 -0.00721 1.03032 D184 3.12201 0.00003 0.00077 -0.00789 -0.00712 3.11490 D185 -2.59834 0.00010 -0.00220 0.00314 0.00093 -2.59741 D186 1.56078 -0.00003 -0.00151 0.00349 0.00197 1.56275 D187 -0.52997 0.00002 -0.00198 0.00365 0.00167 -0.52831 D188 1.65413 0.00006 -0.00056 0.00224 0.00167 1.65580 D189 -0.46994 -0.00007 0.00012 0.00260 0.00271 -0.46722 D190 -2.56069 -0.00002 -0.00034 0.00276 0.00241 -2.55828 D191 -0.53779 0.00006 -0.00268 0.00173 -0.00095 -0.53873 D192 -2.66185 -0.00007 -0.00199 0.00209 0.00009 -2.66176 D193 1.53058 -0.00002 -0.00246 0.00225 -0.00021 1.53037 D194 -0.63036 0.00012 -0.00176 -0.00366 -0.00543 -0.63578 D195 -2.69161 0.00011 0.00018 -0.00328 -0.00310 -2.69470 D196 1.58788 0.00002 -0.00076 -0.00447 -0.00523 1.58265 D197 2.44047 0.00019 0.00673 0.01202 0.01874 2.45921 D198 -0.72106 0.00008 -0.00593 0.00963 0.00369 -0.71737 D199 -1.76961 0.00009 0.00563 0.00982 0.01544 -1.75417 D200 1.35205 -0.00001 -0.00703 0.00742 0.00039 1.35244 D201 0.21429 0.00017 0.00635 0.01149 0.01784 0.23213 D202 -2.94724 0.00006 -0.00631 0.00909 0.00279 -2.94445 D203 1.48643 0.00000 0.00647 -0.00728 -0.00081 1.48562 D204 -0.61740 -0.00004 0.00770 -0.00728 0.00042 -0.61698 D205 -2.69030 0.00002 0.00643 -0.00030 0.00613 -2.68417 D206 -0.58459 0.00001 0.00577 0.00046 0.00622 -0.57837 D207 -2.68842 -0.00003 0.00701 0.00045 0.00744 -2.68098 D208 1.52186 0.00002 0.00574 0.00743 0.01316 1.53502 D209 -2.67937 0.00009 0.00633 -0.00735 -0.00103 -2.68040 D210 1.49999 0.00005 0.00756 -0.00736 0.00019 1.50018 D211 -0.57292 0.00011 0.00629 -0.00038 0.00591 -0.56701 D212 1.20257 -0.00006 -0.00126 0.00267 0.00142 1.20398 D213 -0.89454 0.00009 -0.00228 0.01088 0.00860 -0.88594 D214 -2.94376 0.00017 -0.00237 0.01239 0.01004 -2.93372 D215 0.56823 0.00010 -0.00063 -0.03265 -0.03327 0.53495 D216 2.70782 0.00000 -0.00062 -0.03520 -0.03582 2.67200 D217 -1.52779 -0.00014 -0.00077 -0.03874 -0.03952 -1.56731 D218 -0.46408 -0.00003 -0.00632 -0.00358 -0.00992 -0.47399 D219 1.57386 -0.00002 -0.00641 -0.00450 -0.01092 1.56295 D220 -2.69329 -0.00013 -0.00575 -0.00528 -0.01106 -2.70435 D221 1.63010 0.00002 -0.00753 -0.00377 -0.01130 1.61879 D222 -2.61515 0.00003 -0.00762 -0.00469 -0.01230 -2.62745 D223 -0.59912 -0.00008 -0.00696 -0.00548 -0.01244 -0.61156 D224 -2.53607 -0.00003 -0.00802 0.00210 -0.00593 -2.54200 D225 -0.49812 -0.00002 -0.00811 0.00119 -0.00693 -0.50506 D226 1.51790 -0.00014 -0.00746 0.00040 -0.00707 1.51083 D227 2.52247 0.00075 -0.02464 0.29250 0.26784 2.79031 D228 -1.63366 0.00075 -0.02435 0.29231 0.26797 -1.36569 D229 0.47241 0.00075 -0.02543 0.29915 0.27373 0.74615 D230 -1.07842 0.00018 0.00423 0.00099 0.00523 -1.07319 D231 1.01194 0.00009 0.00424 0.00167 0.00591 1.01784 D232 3.09958 0.00004 0.00505 0.00152 0.00658 3.10616 D233 -3.10450 0.00012 0.00511 0.00131 0.00641 -3.09809 D234 -1.01414 0.00003 0.00512 0.00198 0.00709 -1.00705 D235 1.07350 -0.00002 0.00593 0.00183 0.00776 1.08126 D236 1.14346 0.00017 0.00444 -0.00118 0.00325 1.14671 D237 -3.04937 0.00008 0.00444 -0.00050 0.00393 -3.04544 D238 -0.96173 0.00003 0.00525 -0.00065 0.00460 -0.95713 D239 1.09941 -0.00007 -0.00372 0.01215 0.00844 1.10785 D240 -1.11531 0.00010 -0.00198 0.01270 0.01071 -1.10460 D241 3.11835 0.00000 -0.00323 0.01112 0.00789 3.12625 D242 -0.02055 0.00022 -0.00495 0.00624 0.00128 -0.01927 D243 3.14080 0.00032 0.00759 0.00863 0.01623 -3.12615 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.299463 0.001800 NO RMS Displacement 0.059165 0.001200 NO Predicted change in Energy=-4.084889D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:19:07 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 -7.483584 0.126794 0.966311 2 6 0 -5.946283 0.113600 -0.831434 3 6 0 -6.640457 1.367573 -1.394179 4 6 0 -8.153142 1.208979 -1.172819 5 6 0 -8.436596 0.691628 0.210904 6 1 0 -6.465033 1.382928 -2.479256 7 1 0 -8.607836 2.201119 -1.294607 8 1 0 -9.426282 0.800529 0.640700 9 1 0 -6.347076 -0.764228 -1.351725 10 8 0 -6.187656 -0.035482 0.563805 11 8 0 -4.546846 0.076171 -1.052429 12 8 0 -6.228492 2.562338 -0.770325 13 1 0 -5.363590 2.811072 -1.158372 14 8 0 -8.617597 0.317645 -2.199227 15 1 0 -9.474893 -0.038283 -1.917356 16 6 0 -7.768694 -0.341205 2.369262 17 8 0 -7.092414 -1.395062 2.866469 18 8 0 -8.593986 0.223010 3.051769 19 6 0 -6.437703 -2.379737 2.041504 20 1 0 -6.440244 -3.292189 2.640137 21 1 0 -6.992652 -2.557332 1.115933 22 1 0 -5.413649 -2.092475 1.804999 23 6 0 -2.365784 -0.351661 -0.164906 24 6 0 -0.924656 1.388344 -0.868486 25 6 0 -1.790537 2.281817 0.052165 26 6 0 -3.274097 2.014876 -0.221576 27 6 0 -3.633089 0.506592 -0.024880 28 1 0 -1.830278 -0.322976 0.787298 29 1 0 -1.569749 3.331889 -0.184575 30 1 0 -3.873927 2.615605 0.466682 31 1 0 -4.072974 0.345918 0.955791 32 1 0 -0.729746 1.883595 -1.823627 33 8 0 -1.546230 0.172741 -1.207650 34 8 0 0.304353 1.195038 -0.181770 35 8 0 -1.573008 2.006687 1.428625 36 1 0 -0.609144 1.929949 1.534063 37 8 0 -3.567254 2.442852 -1.558398 38 1 0 -3.763867 1.628161 -2.059528 39 6 0 -2.710603 -1.813177 -0.410454 40 8 0 -2.170115 -2.315702 -1.524021 41 8 0 -3.426010 -2.431829 0.350656 42 6 0 -2.479525 -3.696735 -1.785838 43 1 0 -3.559399 -3.835039 -1.875654 44 1 0 -1.981076 -3.931450 -2.725629 45 1 0 -2.102678 -4.330273 -0.979432 46 6 0 2.690034 0.992436 -0.449242 47 6 0 3.513938 -1.050849 0.407450 48 6 0 2.603237 -1.707070 -0.670350 49 6 0 1.213610 -1.053472 -0.615916 50 6 0 1.309996 0.480346 -0.904796 51 1 0 3.402203 0.780754 -1.255578 52 1 0 2.493499 -2.766869 -0.407348 53 1 0 0.557421 -1.517674 -1.353057 54 1 0 1.196646 0.674461 -1.975032 55 1 0 3.454283 -1.593031 1.353081 56 8 0 3.093499 0.280922 0.729895 57 8 0 4.830619 -1.033497 -0.077932 58 8 0 3.119967 -1.563644 -1.977685 59 1 0 3.957946 -2.060510 -2.005382 60 8 0 0.640535 -1.322423 0.661502 61 1 0 0.885098 -0.588918 1.247540 62 6 0 2.721837 2.497708 -0.240209 63 8 0 3.334460 2.859009 0.903604 64 8 0 2.261441 3.273184 -1.045862 65 6 0 3.394163 4.281311 1.137796 66 1 0 3.963231 4.774689 0.346640 67 1 0 2.387303 4.702823 1.169044 68 1 0 3.887939 4.395053 2.102159 69 6 0 7.072657 -1.922792 0.012492 70 6 0 7.480095 0.385482 -0.559213 71 6 0 6.893091 0.947611 0.750864 72 6 0 6.329277 -0.168311 1.657630 73 6 0 5.877596 -1.382525 0.830982 74 1 0 7.594910 -2.667001 0.623980 75 1 0 6.087481 1.645993 0.494511 76 1 0 7.157247 -0.494664 2.295349 77 1 0 5.517591 -2.168146 1.503833 78 1 0 6.690615 0.261116 -1.308438 79 8 0 8.054425 -0.926722 -0.287496 80 8 0 8.456177 1.189518 -1.089627 81 1 0 8.884120 1.625501 -0.325705 82 8 0 7.960987 1.641573 1.404842 83 1 0 7.578147 2.260751 2.042107 84 8 0 5.327055 0.313352 2.531895 85 1 0 4.573422 0.628170 1.993548 86 6 0 6.629012 -2.635730 -1.286263 87 8 0 7.429540 -2.386425 -2.327635 88 8 0 5.674704 -3.377890 -1.351623 89 1 0 8.124747 -1.770291 -2.002799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342293 0.0223638 0.0212464 Leave Link 202 at Sat Mar 29 11:19:07 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7764.1510275995 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:19:07 2014, MaxMem= 1048576000 cpu: 0.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 713 727 741 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:19:09 2014, MaxMem= 1048576000 cpu: 21.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:19:10 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.001873 -0.004974 0.001646 Rot= 1.000000 0.000698 -0.000202 -0.000161 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= -2856.86114180755 Leave Link 401 at Sat Mar 29 11:19:15 2014, MaxMem= 1048576000 cpu: 46.1 (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= -2856.94608084720 DIIS: error= 3.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94608084720 IErMin= 1 ErrMin= 3.59D-03 ErrMax= 3.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.358 Goal= None Shift= 0.000 GapD= 1.358 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.33D-04 MaxDP=3.11D-02 OVMax= 2.32D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.33D-04 CP: 1.00D+00 E= -2856.96707104554 Delta-E= -0.020990198336 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96707104554 IErMin= 2 ErrMin= 3.84D-04 ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.23D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: -0.435D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.433D-01 0.104D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.02D-05 MaxDP=5.65D-03 DE=-2.10D-02 OVMax= 5.03D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.68D-05 CP: 1.00D+00 1.08D+00 E= -2856.96704186240 Delta-E= 0.000029183138 Rises=F Damp=F DIIS: error= 7.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96707104554 IErMin= 2 ErrMin= 3.84D-04 ErrMax= 7.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 2.84D-04 IDIUse=3 WtCom= 2.72D-01 WtEn= 7.28D-01 Coeff-Com: -0.460D-01 0.629D+00 0.417D+00 Coeff-En: 0.000D+00 0.525D+00 0.475D+00 Coeff: -0.125D-01 0.553D+00 0.459D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=3.29D-03 DE= 2.92D-05 OVMax= 3.61D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.09D+00 4.49D-01 E= -2856.96739463763 Delta-E= -0.000352775234 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96739463763 IErMin= 4 ErrMin= 2.56D-04 ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-05 BMatP= 2.84D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.194D-01 0.215D+00 0.280D+00 0.524D+00 Coeff-En: 0.000D+00 0.000D+00 0.762D-01 0.924D+00 Coeff: -0.193D-01 0.214D+00 0.280D+00 0.525D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.58D-06 MaxDP=1.05D-03 DE=-3.53D-04 OVMax= 1.58D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.36D-06 CP: 1.00D+00 1.10D+00 5.47D-01 6.74D-01 E= -2856.96743134197 Delta-E= -0.000036704343 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96743134197 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 5.44D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.613D-02 0.514D-01 0.127D+00 0.357D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.526D-01 0.947D+00 Coeff: -0.612D-02 0.514D-01 0.127D+00 0.357D+00 0.470D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=3.37D-04 DE=-3.67D-05 OVMax= 4.63D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96715751743 Delta-E= 0.000273824548 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96715751743 IErMin= 1 ErrMin= 5.60D-05 ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-06 BMatP= 7.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=3.37D-04 DE= 2.74D-04 OVMax= 2.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -2856.96716315391 Delta-E= -0.000005636482 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96716315391 IErMin= 2 ErrMin= 2.97D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 7.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D+00 0.827D+00 Coeff: 0.173D+00 0.827D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=2.45D-04 DE=-5.64D-06 OVMax= 2.89D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 1.00D+00 E= -2856.96716183574 Delta-E= 0.000001318169 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96716315391 IErMin= 2 ErrMin= 2.97D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.618D+00 0.385D+00 Coeff: -0.281D-02 0.618D+00 0.385D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.72D-04 DE= 1.32D-06 OVMax= 2.02D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.94D-07 CP: 1.00D+00 1.01D+00 3.92D-01 E= -2856.96716396932 Delta-E= -0.000002133576 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96716396932 IErMin= 4 ErrMin= 5.00D-06 ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-02 0.365D+00 0.238D+00 0.402D+00 Coeff: -0.532D-02 0.365D+00 0.238D+00 0.402D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=1.96D-05 DE=-2.13D-06 OVMax= 2.30D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.01D+00 3.99D-01 5.17D-01 E= -2856.96716400119 Delta-E= -0.000000031872 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96716400119 IErMin= 5 ErrMin= 9.55D-07 ErrMax= 9.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-10 BMatP= 4.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.126D+00 0.839D-01 0.189D+00 0.603D+00 Coeff: -0.220D-02 0.126D+00 0.839D-01 0.189D+00 0.603D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=2.97D-06 DE=-3.19D-08 OVMax= 4.15D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.01D+00 4.00D-01 5.37D-01 8.20D-01 E= -2856.96716400207 Delta-E= -0.000000000882 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96716400207 IErMin= 6 ErrMin= 6.22D-07 ErrMax= 6.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 9.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-03 0.342D-01 0.234D-01 0.671D-01 0.345D+00 0.531D+00 Coeff: -0.712D-03 0.342D-01 0.234D-01 0.671D-01 0.345D+00 0.531D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=2.25D-06 DE=-8.82D-10 OVMax= 2.79D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.01D+00 4.00D-01 5.40D-01 8.58D-01 CP: 7.49D-01 E= -2856.96716400240 Delta-E= -0.000000000333 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96716400240 IErMin= 7 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-04-0.116D-03 0.346D-03 0.102D-01 0.118D+00 0.336D+00 Coeff-Com: 0.535D+00 Coeff: -0.765D-04-0.116D-03 0.346D-03 0.102D-01 0.118D+00 0.336D+00 Coeff: 0.535D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.53D-09 MaxDP=9.62D-07 DE=-3.33D-10 OVMax= 1.36D-06 SCF Done: E(RB3LYP) = -2856.96716400 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0086 KE= 2.832487899592D+03 PE=-2.222081875662D+04 EE= 8.767212665430D+03 Leave Link 502 at Sat Mar 29 11:22:27 2014, MaxMem= 1048576000 cpu: 1524.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:22:27 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:22:28 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:23:23 2014, MaxMem= 1048576000 cpu: 440.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.28897391D+00 1.34957904D-01-2.10250301D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001096667 0.000858022 -0.000190888 2 6 0.001609746 0.001459015 0.000113254 3 6 -0.001328642 -0.000907519 0.000200334 4 6 0.000661999 -0.000132947 0.000856219 5 6 -0.000224624 0.000167608 -0.000683819 6 1 0.000404035 -0.000003284 -0.000191316 7 1 -0.000007056 0.000410368 -0.000163147 8 1 -0.000282695 -0.000042149 0.000040655 9 1 -0.000730514 -0.000230151 -0.000335873 10 8 -0.000978391 -0.001728104 -0.000506680 11 8 -0.000078237 0.000829897 0.000920633 12 8 0.000253069 0.000555330 0.000073396 13 1 -0.000781547 -0.000988065 0.000085273 14 8 0.000066372 -0.000440609 0.000083822 15 1 -0.000017902 0.000071551 -0.000021050 16 6 -0.000614183 -0.000312899 -0.000183794 17 8 0.000161287 0.000344100 0.000330561 18 8 0.000054531 -0.000071346 0.000295148 19 6 0.000316963 -0.000048840 0.000077218 20 1 -0.000226205 -0.000308853 0.000255973 21 1 -0.000349633 0.000210534 -0.000275021 22 1 0.000089187 0.000324367 0.000041815 23 6 0.000505213 -0.001473460 0.000991904 24 6 0.002019490 0.000447352 0.001332003 25 6 -0.001262413 -0.000988718 -0.000217230 26 6 0.001098627 -0.000104031 -0.000758359 27 6 -0.001110407 -0.000246823 -0.000937258 28 1 0.001071038 -0.000016617 0.000051894 29 1 0.000242176 0.000094891 0.000673462 30 1 0.000098527 0.000628629 -0.000100561 31 1 -0.000053394 0.000065029 0.000102405 32 1 0.000094126 0.000324924 -0.000521759 33 8 -0.000139922 -0.000335473 -0.001253675 34 8 0.000138109 -0.000400981 0.000282312 35 8 0.001502476 0.001533570 -0.000450822 36 1 -0.000897476 -0.000356759 0.000357937 37 8 -0.001191175 -0.000111958 0.000482959 38 1 0.000930687 0.000388764 0.000097613 39 6 -0.004195977 0.002876570 -0.000419283 40 8 0.001239635 -0.000885252 -0.000024438 41 8 0.001637785 -0.001339153 0.000057967 42 6 0.000207801 -0.000253740 0.000109140 43 1 -0.000275189 0.000124012 -0.000019559 44 1 0.000172233 -0.000079088 -0.000257412 45 1 0.000029757 -0.000167010 0.000150802 46 6 0.001028448 -0.000553711 -0.000710241 47 6 -0.000530454 -0.000047939 -0.000842705 48 6 -0.000266439 0.000398809 0.000215599 49 6 0.000684149 -0.000354856 0.000305602 50 6 -0.000901129 0.001184730 0.000549991 51 1 0.000246899 -0.000499622 -0.000315879 52 1 -0.000032204 -0.000296813 0.000245555 53 1 0.000112361 -0.000194559 -0.000243543 54 1 0.000191195 -0.000514348 -0.000378391 55 1 0.000031966 -0.000037655 0.000493100 56 8 0.000233366 -0.000540895 -0.000507733 57 8 0.000309730 0.000645074 0.000099845 58 8 -0.000668699 0.000757340 -0.000138734 59 1 -0.000061404 -0.000161560 0.000103794 60 8 -0.000291882 0.000444513 -0.000760944 61 1 -0.000023369 -0.000195105 0.000258266 62 6 -0.002662065 -0.000072239 0.003008073 63 8 0.000249947 0.000098071 -0.001249090 64 8 0.000751245 0.000413333 -0.001179828 65 6 -0.000051408 -0.000310332 0.000078972 66 1 0.000184744 0.000096833 -0.000178867 67 1 -0.000313005 0.000055025 -0.000084425 68 1 0.000265665 -0.000003349 0.000209222 69 6 -0.000682786 0.000983979 0.000062144 70 6 -0.000505548 -0.000984324 0.000060434 71 6 0.001368562 0.000108371 0.000876663 72 6 0.000032008 0.000710942 -0.000443340 73 6 -0.000114294 -0.000030248 0.000364881 74 1 0.000264169 -0.000270020 0.000000557 75 1 -0.000446806 0.000732668 -0.000345002 76 1 0.000186536 -0.000210587 0.000443914 77 1 0.000030954 -0.000342109 0.000281898 78 1 -0.000411787 -0.000157236 -0.000065227 79 8 0.000213656 0.000022293 -0.000264170 80 8 0.000595138 0.000523447 0.001051935 81 1 0.000406269 -0.000310552 -0.000759296 82 8 -0.000996288 -0.000596345 -0.002097199 83 1 -0.000752931 -0.000151611 0.001316881 84 8 0.000928280 -0.000082614 0.000193727 85 1 -0.000085747 0.000251928 -0.000269900 86 6 0.001269008 -0.001124307 0.000977688 87 8 0.000243128 0.000426289 -0.000161443 88 8 -0.000894794 0.000014900 -0.000454538 89 1 -0.000090340 0.000433689 -0.000300996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004195977 RMS 0.000724688 Leave Link 716 at Sat Mar 29 11:23:23 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 0.003210690 RMS 0.000423726 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 = .42373D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -4.22D-04 DEPred=-4.08D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 2.8798D+00 1.5323D+00 Trust test= 1.03D+00 RLast= 5.11D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00085 0.00295 0.00341 0.00373 0.00425 Eigenvalues --- 0.00475 0.00495 0.00516 0.00547 0.00572 Eigenvalues --- 0.00663 0.00691 0.00927 0.01110 0.01238 Eigenvalues --- 0.01276 0.01296 0.01314 0.01357 0.01366 Eigenvalues --- 0.01385 0.01448 0.01466 0.01481 0.01499 Eigenvalues --- 0.01520 0.01523 0.01551 0.01616 0.01706 Eigenvalues --- 0.01732 0.01874 0.02064 0.02131 0.02167 Eigenvalues --- 0.02204 0.02281 0.02379 0.02514 0.02772 Eigenvalues --- 0.03039 0.03063 0.03118 0.03619 0.03692 Eigenvalues --- 0.03816 0.03911 0.04260 0.04315 0.04412 Eigenvalues --- 0.04489 0.04516 0.04570 0.04744 0.04779 Eigenvalues --- 0.04810 0.04835 0.04899 0.04904 0.04917 Eigenvalues --- 0.05012 0.05040 0.05151 0.05234 0.05284 Eigenvalues --- 0.05326 0.05386 0.05546 0.05731 0.05797 Eigenvalues --- 0.05908 0.05975 0.05983 0.06169 0.06204 Eigenvalues --- 0.06405 0.06577 0.06636 0.06694 0.06811 Eigenvalues --- 0.06817 0.06863 0.06910 0.07034 0.07062 Eigenvalues --- 0.07200 0.07434 0.07497 0.07666 0.07775 Eigenvalues --- 0.08197 0.08354 0.08603 0.09132 0.09262 Eigenvalues --- 0.09493 0.09705 0.10049 0.10232 0.10233 Eigenvalues --- 0.10355 0.10682 0.10689 0.10718 0.10753 Eigenvalues --- 0.11554 0.11631 0.12260 0.12330 0.13441 Eigenvalues --- 0.14084 0.15320 0.15391 0.15660 0.15814 Eigenvalues --- 0.15876 0.15932 0.15961 0.15990 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16013 0.16017 0.16026 0.16050 0.16108 Eigenvalues --- 0.16163 0.16310 0.16354 0.16547 0.16666 Eigenvalues --- 0.17102 0.17307 0.17572 0.17846 0.18469 Eigenvalues --- 0.19045 0.19199 0.19584 0.19949 0.20252 Eigenvalues --- 0.20320 0.20633 0.21119 0.21442 0.21512 Eigenvalues --- 0.22356 0.23418 0.23765 0.23786 0.24828 Eigenvalues --- 0.24941 0.24985 0.24999 0.25006 0.25066 Eigenvalues --- 0.25117 0.25236 0.25361 0.25712 0.25996 Eigenvalues --- 0.26115 0.26277 0.26542 0.26898 0.26974 Eigenvalues --- 0.27128 0.27336 0.27503 0.27760 0.27906 Eigenvalues --- 0.28119 0.28323 0.28426 0.28876 0.30108 Eigenvalues --- 0.30264 0.30433 0.30494 0.30530 0.30574 Eigenvalues --- 0.30588 0.30648 0.30708 0.30772 0.30805 Eigenvalues --- 0.30885 0.30904 0.31028 0.31106 0.31131 Eigenvalues --- 0.31154 0.31200 0.31252 0.31402 0.31593 Eigenvalues --- 0.31635 0.31722 0.31780 0.31855 0.31935 Eigenvalues --- 0.31940 0.31947 0.31986 0.32048 0.32583 Eigenvalues --- 0.33549 0.33616 0.34839 0.37009 0.38237 Eigenvalues --- 0.38622 0.38871 0.40646 0.40709 0.40877 Eigenvalues --- 0.40927 0.41281 0.41378 0.41399 0.41505 Eigenvalues --- 0.41704 0.42141 0.42493 0.42661 0.42936 Eigenvalues --- 0.43276 0.43458 0.43591 0.44146 0.44265 Eigenvalues --- 0.44842 0.45587 0.46670 0.47167 0.49215 Eigenvalues --- 0.51061 0.51989 0.52505 0.52859 0.53146 Eigenvalues --- 0.53206 0.53329 0.53413 0.53725 0.53765 Eigenvalues --- 0.53989 0.54260 0.54435 0.54763 0.55099 Eigenvalues --- 0.67655 0.73151 0.87862 0.89980 0.90171 Eigenvalues --- 0.90372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.22299825D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.69D-04 SmlDif= 1.00D-05 RMS Error= 0.1654601868D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.75375 0.28118 -0.82266 0.02121 0.76653 Iteration 1 RMS(Cart)= 0.06878837 RMS(Int)= 0.00094626 Iteration 2 RMS(Cart)= 0.00208689 RMS(Int)= 0.00007248 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00007241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007241 ITry= 1 IFail=0 DXMaxC= 3.79D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53386 0.00023 0.00027 -0.00038 -0.00015 2.53371 R2 2.58262 0.00021 -0.00166 0.00138 -0.00025 2.58237 R3 2.84627 0.00055 0.00043 -0.00026 0.00016 2.84643 R4 2.90981 -0.00066 -0.00047 0.00217 0.00172 2.91154 R5 2.07175 0.00061 -0.00005 -0.00082 -0.00087 2.07088 R6 2.69057 0.00019 0.00091 -0.00131 -0.00032 2.69026 R7 2.67826 0.00078 -0.00194 0.00206 0.00012 2.67838 R8 2.90451 -0.00070 -0.00393 -0.00042 -0.00435 2.90016 R9 2.07733 0.00025 -0.00045 -0.00101 -0.00146 2.07586 R10 2.66336 -0.00045 0.00078 0.00148 0.00227 2.66562 R11 2.84257 -0.00079 -0.00075 0.00038 -0.00044 2.84213 R12 2.07519 0.00039 -0.00047 -0.00067 -0.00114 2.07405 R13 2.71471 0.00017 0.00232 0.00091 0.00323 2.71794 R14 2.04934 0.00027 -0.00019 -0.00015 -0.00034 2.04900 R15 2.72283 0.00001 -0.00490 0.00093 -0.00397 2.71886 R16 1.85203 -0.00097 -0.00083 -0.00074 -0.00158 1.85046 R17 1.83322 -0.00002 0.00005 0.00020 0.00024 1.83347 R18 2.54600 -0.00026 0.00146 -0.00002 0.00144 2.54744 R19 2.28747 0.00009 -0.00031 0.00024 -0.00007 2.28740 R20 2.72462 -0.00024 0.00016 -0.00138 -0.00122 2.72340 R21 2.06226 0.00040 0.00045 -0.00028 0.00017 2.06243 R22 2.06680 0.00038 -0.00030 0.00044 0.00014 2.06695 R23 2.05897 0.00016 0.00007 -0.00044 -0.00038 2.05859 R24 2.90445 0.00126 0.00301 0.00083 0.00383 2.90828 R25 2.06515 0.00057 0.00159 0.00045 0.00205 2.06720 R26 2.69508 0.00085 0.00410 -0.00282 0.00133 2.69641 R27 2.87538 0.00006 -0.00010 0.00060 0.00049 2.87587 R28 2.92489 0.00049 0.00104 -0.00007 0.00096 2.92585 R29 2.06626 0.00062 0.00019 -0.00109 -0.00090 2.06535 R30 2.65846 0.00117 0.00398 -0.00174 0.00228 2.66074 R31 2.68541 -0.00079 -0.00539 0.00408 -0.00131 2.68410 R32 2.89513 0.00017 0.00139 -0.00036 0.00102 2.89615 R33 2.07650 -0.00001 0.00001 -0.00003 -0.00003 2.07647 R34 2.68425 -0.00022 -0.00037 -0.00048 -0.00085 2.68340 R35 2.95335 0.00116 0.00182 -0.00120 0.00057 2.95392 R36 2.06523 0.00023 -0.00089 -0.00031 -0.00121 2.06402 R37 2.70976 -0.00041 -0.00047 0.00112 0.00065 2.71041 R38 2.05366 0.00010 0.00035 0.00051 0.00086 2.05452 R39 2.70229 -0.00053 -0.00155 0.00161 0.00006 2.70235 R40 1.83803 -0.00082 0.00053 0.00047 0.00100 1.83904 R41 1.84528 -0.00056 -0.00211 0.00160 -0.00051 1.84476 R42 2.52453 0.00108 0.00238 -0.00150 0.00088 2.52541 R43 2.29415 -0.00025 -0.00066 0.00018 -0.00048 2.29367 R44 2.71985 0.00033 0.00067 0.00037 0.00104 2.72089 R45 2.06432 0.00026 0.00007 -0.00033 -0.00025 2.06407 R46 2.05863 0.00032 0.00001 -0.00034 -0.00032 2.05831 R47 2.06463 0.00021 -0.00011 -0.00024 -0.00035 2.06428 R48 2.91182 -0.00084 0.00226 -0.00259 -0.00034 2.91148 R49 2.07196 0.00049 -0.00028 0.00082 0.00054 2.07251 R50 2.71187 -0.00036 0.00017 -0.00322 -0.00306 2.70881 R51 2.87248 0.00032 0.00048 -0.00100 -0.00051 2.87196 R52 2.94073 0.00041 0.00122 -0.00056 0.00066 2.94139 R53 2.06295 0.00044 0.00027 -0.00056 -0.00029 2.06266 R54 2.70855 -0.00077 0.00000 0.00091 0.00092 2.70947 R55 2.65205 0.00061 -0.00048 0.00006 -0.00042 2.65163 R56 2.90380 -0.00048 0.00000 -0.00011 -0.00012 2.90368 R57 2.07387 0.00035 0.00016 -0.00016 0.00001 2.07388 R58 2.67027 -0.00017 -0.00041 -0.00110 -0.00151 2.66876 R59 2.95507 -0.00023 -0.00408 -0.00155 -0.00563 2.94944 R60 2.06097 0.00018 0.00033 0.00044 0.00077 2.06174 R61 2.69414 -0.00037 -0.00174 0.00390 0.00216 2.69630 R62 2.06658 0.00026 -0.00084 -0.00094 -0.00178 2.06480 R63 2.70178 0.00074 0.00124 -0.00165 -0.00041 2.70138 R64 1.84173 0.00003 -0.00006 -0.00046 -0.00052 1.84122 R65 1.83341 0.00000 0.00094 -0.00090 0.00004 1.83345 R66 2.54528 -0.00088 -0.00249 0.00052 -0.00197 2.54331 R67 2.28525 0.00076 0.00092 -0.00001 0.00091 2.28616 R68 2.72629 -0.00016 0.00002 0.00008 0.00010 2.72639 R69 2.06421 0.00026 0.00005 -0.00037 -0.00032 2.06389 R70 2.06354 0.00031 0.00009 -0.00036 -0.00026 2.06328 R71 2.05863 0.00031 -0.00006 -0.00030 -0.00036 2.05827 R72 2.92144 0.00015 -0.00159 0.00128 -0.00032 2.92112 R73 2.07053 0.00031 0.00012 -0.00010 0.00002 2.07055 R74 2.70305 -0.00035 -0.00081 0.00042 -0.00039 2.70265 R75 2.92259 -0.00009 -0.00029 -0.00103 -0.00132 2.92126 R76 2.91341 0.00005 0.00564 -0.00407 0.00159 2.91499 R77 2.07016 0.00036 -0.00002 0.00040 0.00038 2.07055 R78 2.75509 -0.00045 -0.00132 0.00241 0.00111 2.75620 R79 2.59144 0.00072 0.00064 0.00059 0.00123 2.59267 R80 2.91863 -0.00038 -0.00180 -0.00066 -0.00246 2.91617 R81 2.07221 0.00087 -0.00037 0.00291 0.00254 2.07475 R82 2.70546 -0.00202 0.00000 -0.00773 -0.00773 2.69773 R83 2.90408 0.00042 0.00135 -0.00189 -0.00055 2.90354 R84 2.06899 0.00046 0.00022 -0.00004 0.00018 2.06917 R85 2.67300 -0.00059 -0.00155 0.00103 -0.00052 2.67248 R86 2.06969 0.00041 -0.00024 0.00004 -0.00019 2.06949 R87 1.84845 -0.00055 0.00033 -0.00255 -0.00221 1.84624 R88 1.82831 0.00107 0.00042 0.00266 0.00308 1.83139 R89 1.84854 0.00029 -0.00038 0.00087 0.00049 1.84903 R90 2.52648 0.00061 0.00038 0.00061 0.00099 2.52747 R91 2.28788 0.00072 0.00015 -0.00026 -0.00011 2.28777 R92 1.85968 0.00011 -0.00037 -0.00033 -0.00070 1.85898 A1 2.16283 0.00008 0.00299 -0.00021 0.00301 2.16585 A2 2.11895 -0.00070 -0.00149 -0.00277 -0.00439 2.11456 A3 2.00086 0.00062 -0.00134 0.00312 0.00165 2.00251 A4 1.89001 -0.00072 0.00042 0.00180 0.00215 1.89215 A5 1.94656 -0.00008 0.00462 0.00129 0.00621 1.95277 A6 1.99288 0.00004 -0.00466 0.00015 -0.00461 1.98827 A7 1.89573 -0.00007 -0.00325 0.00289 -0.00045 1.89529 A8 1.83986 0.00017 -0.00050 -0.00245 -0.00290 1.83697 A9 1.89382 0.00064 0.00301 -0.00363 -0.00079 1.89303 A10 1.88286 0.00052 0.00396 -0.00020 0.00393 1.88679 A11 1.87568 -0.00038 -0.00374 -0.00064 -0.00441 1.87126 A12 1.97884 -0.00010 -0.00207 0.00043 -0.00166 1.97717 A13 1.87618 0.00010 0.00388 -0.00022 0.00358 1.87976 A14 1.88746 -0.00021 -0.00101 0.00091 -0.00014 1.88732 A15 1.95891 0.00010 -0.00051 -0.00032 -0.00077 1.95813 A16 1.93203 0.00019 -0.00272 -0.00118 -0.00380 1.92823 A17 1.87372 -0.00018 0.00207 0.00149 0.00352 1.87724 A18 1.85388 -0.00002 -0.00135 -0.00075 -0.00213 1.85175 A19 1.91211 0.00004 0.00258 0.00052 0.00306 1.91517 A20 1.96376 -0.00018 -0.00124 -0.00073 -0.00199 1.96178 A21 1.92566 0.00015 0.00066 0.00071 0.00139 1.92705 A22 2.12845 -0.00021 -0.00275 0.00070 -0.00190 2.12654 A23 2.05743 0.00014 -0.00074 -0.00027 -0.00109 2.05634 A24 2.09671 0.00006 0.00354 -0.00038 0.00309 2.09980 A25 2.02298 0.00003 0.00682 0.00097 0.00832 2.03130 A26 2.10262 0.00321 0.00757 -0.00624 0.00133 2.10394 A27 1.87323 -0.00143 -0.00465 0.00536 0.00072 1.87395 A28 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-0.00046 -0.02260 0.00438 -0.01821 -2.99375 D138 1.58723 0.00003 0.00288 -0.01019 -0.00730 1.57993 D139 -0.45457 -0.00014 0.00063 -0.01128 -0.01063 -0.46521 D140 -2.59006 -0.00052 -0.00081 -0.00812 -0.00893 -2.59899 D141 -0.44530 0.00011 0.00530 -0.01541 -0.01009 -0.45539 D142 -2.48710 -0.00006 0.00305 -0.01650 -0.01342 -2.50052 D143 1.66060 -0.00044 0.00161 -0.01334 -0.01172 1.64888 D144 -2.56627 0.00034 0.00387 -0.01224 -0.00835 -2.57462 D145 1.67512 0.00018 0.00163 -0.01332 -0.01169 1.66343 D146 -0.46037 -0.00020 0.00019 -0.01017 -0.00999 -0.47036 D147 -0.70433 -0.00030 -0.00561 0.02486 0.01926 -0.68507 D148 -2.80414 -0.00018 -0.00485 0.02114 0.01631 -2.78783 D149 1.40027 0.00049 -0.00163 0.01766 0.01604 1.41631 D150 -2.39978 -0.00046 0.00689 -0.00645 0.00042 -2.39936 D151 -0.26908 0.00011 0.00931 -0.00980 -0.00048 -0.26956 D152 1.73989 -0.00030 0.00582 -0.00652 -0.00069 1.73920 D153 1.05347 0.00003 0.00451 -0.01695 -0.01244 1.04102 D154 -3.12172 -0.00005 -0.00093 -0.02106 -0.02200 3.13946 D155 -1.09851 -0.00002 0.00004 -0.02441 -0.02437 -1.12288 D156 3.08719 0.00006 0.00633 -0.01697 -0.01064 3.07655 D157 -1.08800 -0.00002 0.00090 -0.02108 -0.02020 -1.10820 D158 0.93521 0.00001 0.00186 -0.02443 -0.02257 0.91264 D159 -1.09369 -0.00002 0.00606 -0.01583 -0.00976 -1.10346 D160 1.01431 -0.00010 0.00062 -0.01994 -0.01932 0.99498 D161 3.03751 -0.00007 0.00159 -0.02329 -0.02169 3.01582 D162 1.12709 0.00006 0.00691 -0.00941 -0.00248 1.12461 D163 -3.04715 0.00022 0.00544 -0.00630 -0.00089 -3.04804 D164 -0.97428 -0.00005 0.00546 -0.00506 0.00040 -0.97388 D165 -2.58171 0.00040 -0.01693 0.03380 0.01689 -2.56482 D166 -0.50342 0.00000 -0.01423 0.03481 0.02059 -0.48283 D167 1.58321 -0.00017 -0.01484 0.03383 0.01897 1.60218 D168 1.58756 0.00054 -0.01183 0.03574 0.02393 1.61149 D169 -2.61733 0.00014 -0.00913 0.03675 0.02763 -2.58970 D170 -0.53071 -0.00004 -0.00974 0.03577 0.02602 -0.50469 D171 -0.46727 0.00063 -0.00770 0.03538 0.02771 -0.43956 D172 1.61102 0.00023 -0.00500 0.03639 0.03141 1.64243 D173 -2.58554 0.00006 -0.00561 0.03541 0.02980 -2.55574 D174 1.59438 -0.00027 -0.07656 0.08561 0.00901 1.60338 D175 -0.54431 0.00008 -0.07937 0.07900 -0.00033 -0.54465 D176 -2.62792 -0.00007 -0.07545 0.08172 0.00628 -2.62164 D177 2.69406 0.00000 -0.01074 0.00502 -0.00570 2.68837 D178 -1.48630 -0.00041 -0.00883 -0.00414 -0.01299 -1.49929 D179 0.62247 -0.00012 -0.01081 0.00088 -0.00993 0.61254 D180 3.13534 -0.00063 -0.00007 -0.01814 -0.01821 3.11713 D181 0.01873 0.00052 0.01046 0.00832 0.01879 0.03751 D182 -1.07536 -0.00002 0.00571 -0.01073 -0.00501 -1.08037 D183 1.03032 -0.00004 0.00530 -0.00991 -0.00460 1.02572 D184 3.11490 0.00009 0.00565 -0.00920 -0.00355 3.11134 D185 -2.59741 -0.00007 0.00105 -0.00629 -0.00525 -2.60265 D186 1.56275 0.00007 0.00173 -0.00030 0.00145 1.56420 D187 -0.52831 0.00002 0.00141 -0.00158 -0.00017 -0.52848 D188 1.65580 -0.00016 0.00296 -0.00637 -0.00340 1.65240 D189 -0.46722 -0.00002 0.00364 -0.00037 0.00330 -0.46393 D190 -2.55828 -0.00008 0.00332 -0.00165 0.00168 -2.55661 D191 -0.53873 0.00010 0.00214 -0.00671 -0.00458 -0.54331 D192 -2.66176 0.00024 0.00282 -0.00071 0.00212 -2.65964 D193 1.53037 0.00019 0.00250 -0.00200 0.00050 1.53087 D194 -0.63578 0.00006 -0.00361 -0.00537 -0.00896 -0.64475 D195 -2.69470 -0.00009 -0.00254 -0.00457 -0.00709 -2.70179 D196 1.58265 0.00047 -0.00156 -0.00599 -0.00753 1.57512 D197 2.45921 -0.00053 -0.00584 0.00279 -0.00306 2.45615 D198 -0.71737 0.00011 -0.00123 -0.01458 -0.01583 -0.73319 D199 -1.75417 -0.00022 -0.00462 0.00167 -0.00294 -1.75711 D200 1.35244 0.00042 -0.00001 -0.01570 -0.01571 1.33673 D201 0.23213 -0.00070 -0.00631 0.00333 -0.00296 0.22916 D202 -2.94445 -0.00005 -0.00170 -0.01404 -0.01573 -2.96018 D203 1.48562 0.00014 0.02134 0.00075 0.02207 1.50770 D204 -0.61698 -0.00008 0.02225 0.00064 0.02286 -0.59412 D205 -2.68417 -0.00015 0.01589 0.00709 0.02296 -2.66121 D206 -0.57837 0.00000 0.01499 0.01037 0.02537 -0.55301 D207 -2.68098 -0.00022 0.01590 0.01027 0.02615 -2.65482 D208 1.53502 -0.00028 0.00953 0.01671 0.02625 1.56127 D209 -2.68040 0.00046 0.02141 0.00107 0.02248 -2.65792 D210 1.50018 0.00024 0.02232 0.00096 0.02327 1.52345 D211 -0.56701 0.00018 0.01596 0.00741 0.02337 -0.54364 D212 1.20398 0.00008 -0.00668 0.00195 -0.00478 1.19921 D213 -0.88594 0.00019 -0.01305 0.01249 -0.00055 -0.88649 D214 -2.93372 0.00007 -0.01359 0.01486 0.00124 -2.93248 D215 0.53495 0.00021 0.03030 -0.02881 0.00145 0.53640 D216 2.67200 0.00026 0.03142 -0.03183 -0.00042 2.67158 D217 -1.56731 0.00034 0.03284 -0.03668 -0.00378 -1.57109 D218 -0.47399 -0.00019 -0.01228 -0.01930 -0.03159 -0.50558 D219 1.56295 -0.00008 -0.01008 -0.02079 -0.03088 1.53206 D220 -2.70435 -0.00038 -0.00861 -0.02229 -0.03091 -2.73526 D221 1.61879 0.00003 -0.01282 -0.01886 -0.03166 1.58714 D222 -2.62745 0.00014 -0.01062 -0.02035 -0.03095 -2.65840 D223 -0.61156 -0.00017 -0.00914 -0.02184 -0.03098 -0.64254 D224 -2.54200 -0.00034 -0.01947 -0.01480 -0.03429 -2.57629 D225 -0.50506 -0.00023 -0.01727 -0.01629 -0.03359 -0.53864 D226 1.51083 -0.00054 -0.01580 -0.01778 -0.03361 1.47722 D227 2.79031 0.00072 -0.23502 0.37446 0.13937 2.92968 D228 -1.36569 0.00062 -0.23388 0.37266 0.13885 -1.22684 D229 0.74615 0.00043 -0.24140 0.37869 0.13730 0.88345 D230 -1.07319 0.00021 0.00302 0.02069 0.02370 -1.04949 D231 1.01784 0.00007 0.00397 0.01457 0.01852 1.03636 D232 3.10616 0.00003 0.00452 0.01548 0.02000 3.12615 D233 -3.09809 -0.00003 0.00133 0.02112 0.02246 -3.07563 D234 -1.00705 -0.00017 0.00228 0.01500 0.01728 -0.98978 D235 1.08126 -0.00021 0.00283 0.01592 0.01875 1.10001 D236 1.14671 -0.00002 0.00248 0.01852 0.02098 1.16769 D237 -3.04544 -0.00016 0.00343 0.01240 0.01580 -3.02964 D238 -0.95713 -0.00020 0.00397 0.01332 0.01727 -0.93986 D239 1.10785 -0.00007 -0.01775 0.01807 0.00030 1.10815 D240 -1.10460 -0.00011 -0.01411 0.01935 0.00526 -1.09934 D241 3.12625 -0.00017 -0.01488 0.01725 0.00238 3.12863 D242 -0.01927 -0.00009 0.00030 -0.00792 -0.00760 -0.02687 D243 -3.12615 -0.00074 -0.00428 0.00934 0.00504 -3.12111 Item Value Threshold Converged? Maximum Force 0.003211 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.378930 0.001800 NO RMS Displacement 0.068363 0.001200 NO Predicted change in Energy=-6.150505D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:23:23 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 -7.478469 0.121934 0.967639 2 6 0 -5.956520 0.127670 -0.850832 3 6 0 -6.643388 1.406318 -1.367641 4 6 0 -8.153859 1.262798 -1.137050 5 6 0 -8.427363 0.732738 0.243610 6 1 0 -6.473789 1.450874 -2.452054 7 1 0 -8.601685 2.258767 -1.247031 8 1 0 -9.403130 0.865539 0.697386 9 1 0 -6.355214 -0.728334 -1.406902 10 8 0 -6.197533 -0.080383 0.536730 11 8 0 -4.557003 0.097306 -1.072806 12 8 0 -6.208388 2.576949 -0.711779 13 1 0 -5.347563 2.829303 -1.104422 14 8 0 -8.632575 0.380979 -2.167511 15 1 0 -9.494635 0.036922 -1.884985 16 6 0 -7.759119 -0.370345 2.363253 17 8 0 -7.090855 -1.439833 2.839545 18 8 0 -8.558618 0.202530 3.068790 19 6 0 -6.456944 -2.423173 1.998034 20 1 0 -6.459375 -3.340490 2.589352 21 1 0 -7.027354 -2.588570 1.079539 22 1 0 -5.433786 -2.144533 1.748603 23 6 0 -2.377339 -0.367827 -0.206082 24 6 0 -0.923535 1.396676 -0.821780 25 6 0 -1.796423 2.260817 0.120844 26 6 0 -3.277541 2.003443 -0.177230 27 6 0 -3.643073 0.490448 -0.033478 28 1 0 -1.845504 -0.382985 0.749728 29 1 0 -1.571972 3.317506 -0.080256 30 1 0 -3.885333 2.583131 0.520999 31 1 0 -4.082287 0.296542 0.941976 32 1 0 -0.705400 1.927702 -1.751803 33 8 0 -1.550681 0.200810 -1.220613 34 8 0 0.289278 1.152579 -0.123966 35 8 0 -1.591771 1.945512 1.490179 36 1 0 -0.630006 1.843574 1.598306 37 8 0 -3.559139 2.477560 -1.501277 38 1 0 -3.696413 1.678438 -2.044914 39 6 0 -2.726934 -1.814952 -0.521726 40 8 0 -2.123422 -2.288276 -1.616108 41 8 0 -3.438192 -2.470768 0.211231 42 6 0 -2.400445 -3.668021 -1.920538 43 1 0 -3.471577 -3.814595 -2.076175 44 1 0 -1.845117 -3.879528 -2.833366 45 1 0 -2.065202 -4.312837 -1.105003 46 6 0 2.672614 0.979380 -0.440111 47 6 0 3.522919 -1.036370 0.462322 48 6 0 2.608583 -1.726490 -0.591467 49 6 0 1.212516 -1.086206 -0.546133 50 6 0 1.290349 0.441367 -0.856769 51 1 0 3.370947 0.760507 -1.256951 52 1 0 2.512844 -2.780834 -0.302355 53 1 0 0.565765 -1.563345 -1.283959 54 1 0 1.154139 0.611666 -1.927430 55 1 0 3.470221 -1.550136 1.423918 56 8 0 3.105889 0.305265 0.748417 57 8 0 4.835511 -1.033214 -0.033675 58 8 0 3.115814 -1.607609 -1.904110 59 1 0 3.959040 -2.095338 -1.924394 60 8 0 0.631003 -1.353078 0.729185 61 1 0 0.857106 -0.611003 1.311873 62 6 0 2.676679 2.488696 -0.262139 63 8 0 3.315388 2.885740 0.853995 64 8 0 2.205635 3.237000 -1.087808 65 6 0 3.372284 4.314133 1.048830 66 1 0 3.922033 4.788572 0.233047 67 1 0 2.363924 4.730794 1.090244 68 1 0 3.886721 4.455522 1.998405 69 6 0 7.075307 -1.925669 0.063526 70 6 0 7.472777 0.357043 -0.606749 71 6 0 6.883607 0.972599 0.679106 72 6 0 6.357819 -0.109348 1.645703 73 6 0 5.890714 -1.354224 0.875714 74 1 0 7.604760 -2.646194 0.696820 75 1 0 6.056602 1.636981 0.396134 76 1 0 7.206491 -0.406681 2.270428 77 1 0 5.537535 -2.112077 1.582983 78 1 0 6.680210 0.196490 -1.346067 79 8 0 8.053170 -0.941358 -0.283370 80 8 0 8.444489 1.139499 -1.177603 81 1 0 8.878472 1.614181 -0.442185 82 8 0 7.933492 1.725979 1.285844 83 1 0 7.543298 2.274736 1.982857 84 8 0 5.380314 0.400779 2.531290 85 1 0 4.607062 0.689398 2.005764 86 6 0 6.617663 -2.686528 -1.201922 87 8 0 7.404981 -2.473200 -2.261861 88 8 0 5.672625 -3.442826 -1.225459 89 1 0 8.097587 -1.838585 -1.969827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1338273 0.0224066 0.0212429 Leave Link 202 at Sat Mar 29 11:23:23 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 7762.7890340382 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:23:23 2014, MaxMem= 1048576000 cpu: 0.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 693 696 711 711 725 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:23:26 2014, MaxMem= 1048576000 cpu: 21.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:23:26 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.003220 -0.005310 0.004577 Rot= 1.000000 0.000823 0.000021 0.000024 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= -2856.86164890370 Leave Link 401 at Sat Mar 29 11:23:32 2014, MaxMem= 1048576000 cpu: 45.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.94409429518 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94409429518 IErMin= 1 ErrMin= 1.69D-03 ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.357 Goal= None Shift= 0.000 GapD= 1.357 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.34D-04 MaxDP=1.35D-02 OVMax= 1.39D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.34D-04 CP: 1.00D+00 E= -2856.96742626947 Delta-E= -0.023331974295 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96742626947 IErMin= 2 ErrMin= 4.09D-04 ErrMax= 4.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: -0.535D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.533D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=4.17D-03 DE=-2.33D-02 OVMax= 4.16D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.27D-05 CP: 1.00D+00 1.07D+00 E= -2856.96733931238 Delta-E= 0.000086957090 Rises=F Damp=F DIIS: error= 6.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96742626947 IErMin= 2 ErrMin= 4.09D-04 ErrMax= 6.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-04 BMatP= 2.63D-04 IDIUse=3 WtCom= 2.83D-01 WtEn= 7.17D-01 Coeff-Com: -0.478D-01 0.662D+00 0.386D+00 Coeff-En: 0.000D+00 0.573D+00 0.427D+00 Coeff: -0.135D-01 0.598D+00 0.415D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=3.71D-03 DE= 8.70D-05 OVMax= 3.85D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 1.08D+00 3.99D-01 E= -2856.96772288581 Delta-E= -0.000383573426 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96772288581 IErMin= 4 ErrMin= 2.48D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-05 BMatP= 2.63D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: -0.186D-01 0.216D+00 0.263D+00 0.540D+00 Coeff-En: 0.000D+00 0.000D+00 0.876D-01 0.912D+00 Coeff: -0.186D-01 0.216D+00 0.262D+00 0.541D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.55D-06 MaxDP=1.27D-03 DE=-3.84D-04 OVMax= 1.45D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.43D-06 CP: 1.00D+00 1.09D+00 5.01D-01 6.55D-01 E= -2856.96775983158 Delta-E= -0.000036945772 Rises=F Damp=F DIIS: error= 7.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96775983158 IErMin= 5 ErrMin= 7.56D-05 ErrMax= 7.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-06 BMatP= 5.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.537D-01 0.122D+00 0.363D+00 0.467D+00 Coeff: -0.575D-02 0.537D-01 0.122D+00 0.363D+00 0.467D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=2.47D-04 DE=-3.69D-05 OVMax= 3.61D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96759421654 Delta-E= 0.000165615036 Rises=F Damp=F DIIS: error= 7.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96759421654 IErMin= 1 ErrMin= 7.46D-05 ErrMax= 7.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-06 BMatP= 6.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=2.47D-04 DE= 1.66D-04 OVMax= 2.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -2856.96760012875 Delta-E= -0.000005912205 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96760012875 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-07 BMatP= 6.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D+00 0.893D+00 Coeff: 0.107D+00 0.893D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.68D-04 DE=-5.91D-06 OVMax= 2.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.01D+00 E= -2856.96759918049 Delta-E= 0.000000948256 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96760012875 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 6.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-02 0.639D+00 0.365D+00 Coeff: -0.424D-02 0.639D+00 0.365D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.27D-04 DE= 9.48D-07 OVMax= 1.71D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.50D-07 CP: 1.00D+00 1.01D+00 3.78D-01 E= -2856.96760058257 Delta-E= -0.000001402077 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96760058257 IErMin= 4 ErrMin= 3.63D-06 ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 6.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-02 0.372D+00 0.224D+00 0.409D+00 Coeff: -0.504D-02 0.372D+00 0.224D+00 0.409D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=1.88D-05 DE=-1.40D-06 OVMax= 2.05D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.01D+00 3.86D-01 5.68D-01 E= -2856.96760060397 Delta-E= -0.000000021399 Rises=F Damp=F DIIS: error= 6.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96760060397 IErMin= 5 ErrMin= 6.98D-07 ErrMax= 6.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.134D+00 0.826D-01 0.219D+00 0.567D+00 Coeff: -0.218D-02 0.134D+00 0.826D-01 0.219D+00 0.567D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=2.78D-06 DE=-2.14D-08 OVMax= 5.60D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.01D+00 3.85D-01 5.80D-01 7.53D-01 E= -2856.96760060473 Delta-E= -0.000000000766 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96760060473 IErMin= 6 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-11 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-03 0.293D-01 0.184D-01 0.650D-01 0.268D+00 0.620D+00 Coeff: -0.578D-03 0.293D-01 0.184D-01 0.650D-01 0.268D+00 0.620D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.04D-06 DE=-7.66D-10 OVMax= 2.59D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.01D+00 3.85D-01 5.89D-01 7.90D-01 CP: 7.73D-01 E= -2856.96760060520 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 7.60D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96760060520 IErMin= 7 ErrMin= 7.60D-08 ErrMax= 7.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 8.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-04-0.163D-02-0.746D-03 0.730D-02 0.766D-01 0.356D+00 Coeff-Com: 0.562D+00 Coeff: -0.345D-04-0.163D-02-0.746D-03 0.730D-02 0.766D-01 0.356D+00 Coeff: 0.562D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.32D-09 MaxDP=6.19D-07 DE=-4.67D-10 OVMax= 1.60D-06 SCF Done: E(RB3LYP) = -2856.96760061 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0086 KE= 2.832489712257D+03 PE=-2.221807344502D+04 EE= 8.765827098122D+03 Leave Link 502 at Sat Mar 29 11:26:42 2014, MaxMem= 1048576000 cpu: 1516.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:26:43 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:26:43 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:27:39 2014, MaxMem= 1048576000 cpu: 445.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.28431523D+00 1.85004745D-01-2.53475700D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240025 -0.000653779 -0.000847255 2 6 0.001876022 0.001705395 -0.000519398 3 6 0.000041654 -0.000442278 0.000953561 4 6 0.000355440 -0.001227467 0.000691531 5 6 -0.000282753 0.000422892 -0.000745454 6 1 0.000364256 0.000123014 -0.000572778 7 1 -0.000112781 0.000584170 -0.000220158 8 1 -0.000329579 0.000009257 -0.000017642 9 1 -0.001075393 -0.000200429 -0.000326717 10 8 -0.001088791 -0.000729113 0.000147341 11 8 -0.000295016 0.000232561 0.000594901 12 8 -0.001321779 -0.000064863 0.000157431 13 1 -0.000085070 -0.001218139 -0.000462116 14 8 -0.000093646 0.000216785 0.000443477 15 1 0.000067098 0.000058244 -0.000061673 16 6 0.001958906 0.001124261 0.001119462 17 8 -0.000358488 0.000464129 -0.000023247 18 8 -0.000844425 -0.000697011 -0.000057341 19 6 -0.000183438 -0.000647345 -0.000179781 20 1 -0.000231719 -0.000274035 0.000283794 21 1 -0.000120381 0.000219701 -0.000268031 22 1 0.000276909 0.000494358 -0.000109837 23 6 -0.002268521 0.000804635 0.000331727 24 6 0.001966741 -0.001157125 0.001862621 25 6 -0.001191679 -0.000934538 -0.000379721 26 6 0.001042599 0.000109574 -0.000516361 27 6 -0.000116933 -0.000223856 -0.000453027 28 1 0.001085875 -0.000816951 -0.000594170 29 1 0.000013754 0.000125448 0.000472916 30 1 0.000163409 0.000757238 0.000107278 31 1 0.000137331 0.000277725 -0.000008936 32 1 0.000059252 0.000394722 -0.000618436 33 8 -0.000468745 -0.000008431 -0.001774178 34 8 0.000524644 0.001030684 0.000377117 35 8 0.001902159 0.000528723 -0.000401807 36 1 -0.001408324 -0.000118116 0.000303415 37 8 -0.000331105 -0.000822461 0.000139805 38 1 0.000063154 0.001199613 0.000141316 39 6 0.003111813 -0.000099011 0.004796171 40 8 -0.000801612 -0.000261119 -0.001784604 41 8 -0.001482180 -0.000032564 -0.001529299 42 6 0.000059198 0.000060141 0.000253658 43 1 -0.000331818 -0.000051614 -0.000102503 44 1 0.000168109 -0.000065491 -0.000371654 45 1 0.000107657 -0.000078741 0.000290482 46 6 -0.001003791 -0.000496684 -0.000054404 47 6 -0.001118703 0.000879113 -0.001345234 48 6 -0.000330832 0.000704719 0.001373664 49 6 -0.000232243 -0.002069873 0.000235707 50 6 -0.000326203 0.001296171 0.000610991 51 1 0.000523841 -0.000109257 0.000175132 52 1 -0.000142262 -0.000259339 0.000155564 53 1 0.000271154 -0.000542004 -0.000055768 54 1 -0.000097408 0.000151552 -0.000556521 55 1 0.000090752 -0.000255990 0.000608581 56 8 0.000116000 -0.002315524 0.000208671 57 8 0.000572694 -0.000125943 0.000066216 58 8 -0.000611912 0.000750565 -0.000819639 59 1 -0.000205379 -0.000229797 0.000030688 60 8 0.000829681 0.001086792 -0.001105835 61 1 -0.000133467 -0.000085971 0.000076484 62 6 0.002173036 0.000062255 -0.000038378 63 8 -0.000930036 0.000272297 -0.000419671 64 8 -0.000986036 0.000514957 0.000092086 65 6 -0.000101751 -0.000464590 -0.000051634 66 1 0.000192157 0.000082321 -0.000332254 67 1 -0.000326044 0.000192485 0.000011712 68 1 0.000209336 0.000088120 0.000343551 69 6 -0.000792441 0.001198241 0.000399565 70 6 -0.000407472 -0.000720653 0.000316313 71 6 0.000706545 0.000220081 0.000206542 72 6 -0.000252613 -0.000182833 -0.000927623 73 6 0.000339749 0.000419109 0.000417450 74 1 0.000243176 -0.000378500 -0.000160481 75 1 -0.000255478 0.000129066 -0.000460062 76 1 0.000198065 -0.000213890 0.000381042 77 1 -0.000118844 -0.000414892 0.000190697 78 1 -0.000152779 -0.000006981 -0.000094182 79 8 0.000116360 0.000502985 -0.000242947 80 8 0.000067525 0.000295083 0.000686889 81 1 0.000293222 -0.000262962 -0.000264964 82 8 -0.000649251 0.000532241 -0.000701283 83 1 0.000099822 -0.000568848 0.000621659 84 8 0.000225628 0.000433490 0.000277323 85 1 0.000258657 0.000334840 -0.000478598 86 6 0.002389463 -0.002484371 0.000969251 87 8 -0.000425707 0.000648360 -0.000248039 88 8 -0.001410560 0.000870310 -0.000371020 89 1 0.000332519 0.000404952 -0.000249121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004796171 RMS 0.000791008 Leave Link 716 at Sat Mar 29 11:27:39 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004176179 RMS 0.000522410 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 = .52241D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -4.37D-04 DEPred=-6.15D-04 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 2.8798D+00 1.2311D+00 Trust test= 7.10D-01 RLast= 4.10D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00085 0.00262 0.00352 0.00357 0.00433 Eigenvalues --- 0.00461 0.00504 0.00517 0.00562 0.00593 Eigenvalues --- 0.00671 0.00694 0.00936 0.01116 0.01228 Eigenvalues --- 0.01276 0.01296 0.01322 0.01353 0.01368 Eigenvalues --- 0.01388 0.01456 0.01472 0.01479 0.01507 Eigenvalues --- 0.01517 0.01535 0.01555 0.01657 0.01712 Eigenvalues --- 0.01723 0.01865 0.02063 0.02167 0.02201 Eigenvalues --- 0.02220 0.02336 0.02421 0.02512 0.03001 Eigenvalues --- 0.03061 0.03092 0.03537 0.03629 0.03703 Eigenvalues --- 0.03834 0.04202 0.04248 0.04340 0.04398 Eigenvalues --- 0.04493 0.04576 0.04595 0.04741 0.04763 Eigenvalues --- 0.04809 0.04864 0.04885 0.04906 0.04920 Eigenvalues --- 0.05007 0.05062 0.05187 0.05208 0.05274 Eigenvalues --- 0.05319 0.05493 0.05606 0.05737 0.05789 Eigenvalues --- 0.05823 0.05941 0.05994 0.06175 0.06197 Eigenvalues --- 0.06424 0.06580 0.06658 0.06693 0.06804 Eigenvalues --- 0.06830 0.06858 0.06890 0.07015 0.07060 Eigenvalues --- 0.07180 0.07396 0.07489 0.07667 0.07776 Eigenvalues --- 0.08224 0.08356 0.08601 0.09009 0.09295 Eigenvalues --- 0.09498 0.09708 0.10033 0.10236 0.10238 Eigenvalues --- 0.10379 0.10686 0.10691 0.10715 0.10823 Eigenvalues --- 0.11487 0.11599 0.12309 0.12380 0.13338 Eigenvalues --- 0.14090 0.15272 0.15441 0.15693 0.15820 Eigenvalues --- 0.15851 0.15916 0.15964 0.15989 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16022 0.16027 0.16042 0.16069 Eigenvalues --- 0.16162 0.16306 0.16394 0.16598 0.16693 Eigenvalues --- 0.17095 0.17321 0.17478 0.17888 0.18427 Eigenvalues --- 0.19053 0.19198 0.19565 0.19936 0.20268 Eigenvalues --- 0.20388 0.20660 0.20973 0.21381 0.21513 Eigenvalues --- 0.22410 0.23141 0.23815 0.23882 0.24802 Eigenvalues --- 0.24911 0.24980 0.25001 0.25005 0.25070 Eigenvalues --- 0.25159 0.25218 0.25286 0.25592 0.25898 Eigenvalues --- 0.26123 0.26282 0.26352 0.26896 0.26948 Eigenvalues --- 0.27151 0.27446 0.27603 0.27750 0.27819 Eigenvalues --- 0.27955 0.28278 0.28416 0.28862 0.30100 Eigenvalues --- 0.30201 0.30439 0.30491 0.30528 0.30581 Eigenvalues --- 0.30596 0.30639 0.30708 0.30763 0.30802 Eigenvalues --- 0.30873 0.30887 0.31026 0.31073 0.31120 Eigenvalues --- 0.31132 0.31185 0.31251 0.31378 0.31592 Eigenvalues --- 0.31639 0.31722 0.31780 0.31856 0.31934 Eigenvalues --- 0.31940 0.31947 0.31983 0.32049 0.32584 Eigenvalues --- 0.33235 0.33573 0.34000 0.37139 0.38184 Eigenvalues --- 0.38445 0.38887 0.40651 0.40719 0.40897 Eigenvalues --- 0.40925 0.41194 0.41381 0.41408 0.41513 Eigenvalues --- 0.41717 0.42171 0.42518 0.42647 0.42912 Eigenvalues --- 0.43191 0.43481 0.43663 0.43756 0.44199 Eigenvalues --- 0.44706 0.45566 0.46330 0.46966 0.49224 Eigenvalues --- 0.50892 0.51970 0.52313 0.52859 0.53104 Eigenvalues --- 0.53182 0.53315 0.53404 0.53721 0.53766 Eigenvalues --- 0.54043 0.54133 0.54277 0.54438 0.54830 Eigenvalues --- 0.68025 0.73057 0.87739 0.89976 0.90095 Eigenvalues --- 0.90341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.05248783D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.30D-04 SmlDif= 1.00D-05 RMS Error= 0.1528450462D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.65261 0.23014 -0.40639 0.11162 0.41203 Iteration 1 RMS(Cart)= 0.04765232 RMS(Int)= 0.00064070 Iteration 2 RMS(Cart)= 0.00117147 RMS(Int)= 0.00001954 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00001945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001945 ITry= 1 IFail=0 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53371 0.00039 0.00021 0.00060 0.00083 2.53454 R2 2.58237 -0.00032 -0.00053 0.00040 -0.00011 2.58226 R3 2.84643 0.00037 0.00049 0.00032 0.00081 2.84724 R4 2.91154 -0.00096 -0.00300 -0.00056 -0.00356 2.90797 R5 2.07088 0.00071 0.00148 -0.00043 0.00105 2.07193 R6 2.69026 0.00017 0.00094 -0.00122 -0.00028 2.68997 R7 2.67838 0.00082 -0.00160 0.00136 -0.00025 2.67813 R8 2.90016 -0.00004 -0.00022 -0.00265 -0.00289 2.89727 R9 2.07586 0.00063 0.00124 -0.00064 0.00060 2.07646 R10 2.66562 -0.00164 -0.00130 0.00072 -0.00058 2.66505 R11 2.84213 -0.00073 -0.00129 -0.00043 -0.00171 2.84042 R12 2.07405 0.00060 0.00121 -0.00059 0.00063 2.07468 R13 2.71794 -0.00043 -0.00097 0.00161 0.00064 2.71858 R14 2.04900 0.00029 0.00043 -0.00010 0.00033 2.04933 R15 2.71886 0.00098 -0.00097 0.00027 -0.00069 2.71817 R16 1.85046 -0.00020 0.00010 -0.00078 -0.00068 1.84978 R17 1.83347 -0.00010 -0.00014 0.00014 -0.00001 1.83346 R18 2.54744 -0.00062 0.00035 -0.00129 -0.00094 2.54651 R19 2.28740 0.00019 0.00006 -0.00006 0.00000 2.28740 R20 2.72340 0.00021 0.00112 -0.00162 -0.00050 2.72290 R21 2.06243 0.00038 0.00056 0.00014 0.00070 2.06313 R22 2.06695 0.00026 0.00030 0.00017 0.00047 2.06742 R23 2.05859 0.00041 0.00068 -0.00036 0.00033 2.05892 R24 2.90828 0.00037 0.00001 0.00196 0.00195 2.91024 R25 2.06720 0.00002 0.00075 -0.00083 -0.00008 2.06712 R26 2.69641 0.00110 0.00239 -0.00063 0.00177 2.69819 R27 2.87587 -0.00002 -0.00043 0.00024 -0.00019 2.87568 R28 2.92585 0.00035 0.00145 -0.00094 0.00052 2.92637 R29 2.06535 0.00073 0.00144 -0.00071 0.00073 2.06608 R30 2.66074 0.00112 0.00241 -0.00088 0.00155 2.66229 R31 2.68410 -0.00039 -0.00325 0.00294 -0.00031 2.68380 R32 2.89615 -0.00017 0.00000 0.00001 0.00000 2.89615 R33 2.07647 0.00004 0.00003 0.00008 0.00012 2.07659 R34 2.68340 -0.00011 -0.00026 -0.00019 -0.00045 2.68294 R35 2.95392 0.00080 0.00126 0.00106 0.00230 2.95622 R36 2.06402 0.00038 0.00077 -0.00059 0.00018 2.06420 R37 2.71041 -0.00008 -0.00147 0.00206 0.00059 2.71100 R38 2.05452 -0.00011 0.00016 -0.00004 0.00012 2.05464 R39 2.70235 -0.00024 -0.00134 0.00132 -0.00002 2.70233 R40 1.83904 -0.00135 -0.00139 0.00035 -0.00104 1.83800 R41 1.84476 -0.00107 -0.00129 -0.00006 -0.00135 1.84341 R42 2.52541 0.00120 0.00175 -0.00016 0.00159 2.52699 R43 2.29367 -0.00004 -0.00004 -0.00030 -0.00034 2.29334 R44 2.72089 0.00011 -0.00009 0.00073 0.00065 2.72153 R45 2.06407 0.00035 0.00054 -0.00010 0.00044 2.06451 R46 2.05831 0.00041 0.00068 -0.00019 0.00049 2.05880 R47 2.06428 0.00029 0.00046 -0.00018 0.00028 2.06456 R48 2.91148 -0.00074 -0.00052 -0.00211 -0.00265 2.90883 R49 2.07251 0.00022 0.00016 0.00044 0.00060 2.07310 R50 2.70881 0.00016 0.00171 -0.00288 -0.00116 2.70766 R51 2.87196 0.00070 0.00046 0.00086 0.00132 2.87328 R52 2.94139 0.00021 0.00041 -0.00157 -0.00115 2.94024 R53 2.06266 0.00065 0.00098 0.00014 0.00112 2.06378 R54 2.70947 -0.00157 -0.00125 -0.00100 -0.00225 2.70722 R55 2.65163 0.00116 0.00051 0.00027 0.00079 2.65242 R56 2.90368 -0.00078 0.00023 -0.00197 -0.00173 2.90195 R57 2.07388 0.00030 0.00062 -0.00020 0.00041 2.07429 R58 2.66876 0.00049 0.00079 -0.00057 0.00023 2.66899 R59 2.94944 0.00097 0.00238 -0.00167 0.00069 2.95013 R60 2.06174 0.00011 0.00003 0.00017 0.00020 2.06194 R61 2.69630 -0.00139 -0.00247 0.00149 -0.00098 2.69532 R62 2.06480 0.00058 0.00097 -0.00071 0.00026 2.06506 R63 2.70138 0.00062 0.00124 -0.00050 0.00074 2.70212 R64 1.84122 -0.00006 0.00046 -0.00050 -0.00004 1.84118 R65 1.83345 -0.00005 0.00036 -0.00055 -0.00019 1.83326 R66 2.54331 -0.00075 -0.00043 -0.00157 -0.00199 2.54132 R67 2.28616 0.00064 0.00040 0.00022 0.00062 2.28678 R68 2.72639 -0.00011 -0.00020 0.00005 -0.00016 2.72623 R69 2.06389 0.00037 0.00058 -0.00010 0.00048 2.06437 R70 2.06328 0.00037 0.00057 -0.00009 0.00049 2.06376 R71 2.05827 0.00042 0.00064 -0.00018 0.00046 2.05873 R72 2.92112 0.00013 -0.00051 0.00152 0.00101 2.92212 R73 2.07055 0.00027 0.00059 -0.00019 0.00040 2.07095 R74 2.70265 0.00007 -0.00011 0.00032 0.00020 2.70285 R75 2.92126 -0.00007 0.00038 0.00050 0.00087 2.92214 R76 2.91499 -0.00053 0.00269 -0.00460 -0.00193 2.91306 R77 2.07055 0.00017 0.00033 0.00014 0.00046 2.07101 R78 2.75620 -0.00038 -0.00197 0.00184 -0.00012 2.75608 R79 2.59267 0.00010 0.00060 -0.00081 -0.00021 2.59246 R80 2.91617 -0.00023 -0.00052 -0.00109 -0.00162 2.91455 R81 2.07475 0.00039 -0.00060 0.00251 0.00191 2.07667 R82 2.69773 -0.00046 0.00321 -0.00752 -0.00431 2.69342 R83 2.90354 0.00028 0.00084 0.00007 0.00092 2.90446 R84 2.06917 0.00043 0.00072 0.00005 0.00077 2.06994 R85 2.67248 -0.00018 -0.00141 0.00110 -0.00031 2.67217 R86 2.06949 0.00045 0.00062 0.00014 0.00076 2.07025 R87 1.84624 -0.00019 0.00105 -0.00252 -0.00147 1.84477 R88 1.83139 0.00009 -0.00102 0.00254 0.00152 1.83292 R89 1.84903 0.00015 -0.00039 0.00114 0.00075 1.84979 R90 2.52747 0.00051 0.00026 0.00033 0.00059 2.52806 R91 2.28777 0.00056 0.00064 -0.00049 0.00015 2.28792 R92 1.85898 0.00042 0.00031 -0.00024 0.00007 1.85905 A1 2.16585 0.00016 0.00057 0.00084 0.00136 2.16721 A2 2.11456 0.00032 0.00126 -0.00294 -0.00167 2.11289 A3 2.00251 -0.00049 -0.00185 0.00215 0.00033 2.00284 A4 1.89215 -0.00099 -0.00229 -0.00276 -0.00505 1.88710 A5 1.95277 -0.00013 0.00104 -0.00201 -0.00103 1.95174 A6 1.98827 0.00124 -0.00188 0.00435 0.00249 1.99076 A7 1.89529 -0.00002 -0.00181 0.00111 -0.00070 1.89458 A8 1.83697 -0.00008 0.00484 -0.00398 0.00087 1.83783 A9 1.89303 -0.00006 0.00024 0.00305 0.00332 1.89635 A10 1.88679 0.00042 0.00187 -0.00326 -0.00147 1.88533 A11 1.87126 -0.00030 -0.00098 -0.00023 -0.00119 1.87007 A12 1.97717 0.00009 -0.00085 -0.00094 -0.00176 1.97541 A13 1.87976 0.00014 0.00077 0.00347 0.00427 1.88403 A14 1.88732 -0.00037 0.00076 -0.00122 -0.00045 1.88687 A15 1.95813 0.00004 -0.00138 0.00224 0.00084 1.95897 A16 1.92823 0.00020 0.00088 -0.00430 -0.00349 1.92474 A17 1.87724 -0.00022 -0.00173 0.00128 -0.00042 1.87682 A18 1.85175 0.00013 0.00068 0.00008 0.00077 1.85252 A19 1.91517 0.00004 0.00035 0.00182 0.00219 1.91736 A20 1.96178 -0.00013 -0.00020 0.00005 -0.00013 1.96165 A21 1.92705 -0.00002 -0.00005 0.00101 0.00095 1.92800 A22 2.12654 -0.00040 -0.00133 -0.00097 -0.00235 2.12419 A23 2.05634 0.00033 0.00115 -0.00030 0.00088 2.05722 A24 2.09980 0.00007 0.00020 0.00129 0.00152 2.10131 A25 2.03130 0.00025 0.00251 -0.00247 -0.00005 2.03124 A26 2.10394 0.00418 0.00370 0.00397 0.00768 2.11162 A27 1.87395 -0.00231 -0.00373 -0.00393 -0.00766 1.86629 A28 1.88023 0.00003 0.00031 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0.00693 -2.98683 D138 1.57993 -0.00005 0.00534 -0.02396 -0.01861 1.56132 D139 -0.46521 -0.00009 0.00408 -0.02436 -0.02028 -0.48549 D140 -2.59899 -0.00068 0.00301 -0.02802 -0.02501 -2.62400 D141 -0.45539 0.00030 0.00755 -0.02547 -0.01791 -0.47329 D142 -2.50052 0.00025 0.00629 -0.02588 -0.01958 -2.52010 D143 1.64888 -0.00033 0.00522 -0.02953 -0.02431 1.62457 D144 -2.57462 0.00030 0.00644 -0.02246 -0.01602 -2.59064 D145 1.66343 0.00025 0.00518 -0.02287 -0.01769 1.64574 D146 -0.47036 -0.00033 0.00411 -0.02652 -0.02242 -0.49278 D147 -0.68507 -0.00088 -0.01051 0.02378 0.01325 -0.67182 D148 -2.78783 -0.00039 -0.00938 0.02208 0.01270 -2.77513 D149 1.41631 0.00107 -0.00663 0.02101 0.01436 1.43067 D150 -2.39936 -0.00084 0.00331 -0.03005 -0.02675 -2.42611 D151 -0.26956 -0.00020 0.00576 -0.02857 -0.02280 -0.29237 D152 1.73920 -0.00130 0.00343 -0.02781 -0.02437 1.71483 D153 1.04102 0.00007 -0.00020 0.00193 0.00172 1.04274 D154 3.13946 0.00040 -0.00019 0.00220 0.00200 3.14147 D155 -1.12288 0.00063 -0.00108 0.00558 0.00449 -1.11839 D156 3.07655 -0.00015 0.00162 0.00144 0.00307 3.07961 D157 -1.10820 0.00017 0.00163 0.00172 0.00335 -1.10485 D158 0.91264 0.00041 0.00074 0.00509 0.00584 0.91848 D159 -1.10346 -0.00043 -0.00012 0.00542 0.00529 -1.09816 D160 0.99498 -0.00011 -0.00011 0.00569 0.00557 1.00056 D161 3.01582 0.00013 -0.00100 0.00907 0.00806 3.02388 D162 1.12461 0.00029 0.00617 -0.00434 0.00184 1.12644 D163 -3.04804 0.00027 0.00627 -0.00740 -0.00113 -3.04917 D164 -0.97388 -0.00007 0.00448 -0.00540 -0.00093 -0.97481 D165 -2.56482 0.00059 -0.00054 0.02530 0.02476 -2.54007 D166 -0.48283 -0.00012 -0.00313 0.02179 0.01865 -0.46418 D167 1.60218 0.00000 -0.00320 0.02236 0.01913 1.62132 D168 1.61149 0.00065 0.00105 0.02578 0.02684 1.63833 D169 -2.58970 -0.00006 -0.00154 0.02227 0.02073 -2.56897 D170 -0.50469 0.00006 -0.00161 0.02284 0.02121 -0.48347 D171 -0.43956 0.00049 0.00436 0.01868 0.02305 -0.41651 D172 1.64243 -0.00022 0.00177 0.01517 0.01695 1.65938 D173 -2.55574 -0.00010 0.00170 0.01574 0.01743 -2.53831 D174 1.60338 -0.00014 -0.04851 0.06504 0.01652 1.61990 D175 -0.54465 0.00031 -0.04991 0.06970 0.01980 -0.52485 D176 -2.62164 -0.00009 -0.04892 0.06511 0.01620 -2.60544 D177 2.68837 0.00016 -0.00239 -0.01230 -0.01468 2.67369 D178 -1.49929 -0.00031 0.00034 -0.01910 -0.01877 -1.51806 D179 0.61254 -0.00019 -0.00094 -0.01401 -0.01496 0.59758 D180 3.11713 0.00031 0.01441 -0.01329 0.00114 3.11827 D181 0.03751 -0.00046 -0.00910 0.00098 -0.00814 0.02937 D182 -1.08037 0.00002 0.00621 -0.00793 -0.00171 -1.08208 D183 1.02572 -0.00002 0.00570 -0.00752 -0.00182 1.02389 D184 3.11134 0.00006 0.00562 -0.00639 -0.00077 3.11058 D185 -2.60265 0.00008 0.00132 0.01121 0.01252 -2.59013 D186 1.56420 0.00026 -0.00011 0.01316 0.01305 1.57725 D187 -0.52848 0.00008 0.00033 0.01317 0.01349 -0.51499 D188 1.65240 -0.00010 -0.00030 0.01594 0.01564 1.66804 D189 -0.46393 0.00009 -0.00173 0.01789 0.01617 -0.44776 D190 -2.55661 -0.00009 -0.00129 0.01789 0.01661 -2.54000 D191 -0.54331 0.00014 0.00240 0.00984 0.01223 -0.53108 D192 -2.65964 0.00033 0.00097 0.01178 0.01276 -2.64688 D193 1.53087 0.00014 0.00141 0.01179 0.01319 1.54406 D194 -0.64475 0.00011 0.00454 -0.02078 -0.01626 -0.66100 D195 -2.70179 -0.00011 0.00242 -0.01631 -0.01389 -2.71568 D196 1.57512 0.00025 0.00351 -0.01516 -0.01166 1.56346 D197 2.45615 -0.00064 0.00037 -0.01587 -0.01551 2.44065 D198 -0.73319 0.00068 0.01206 -0.00896 0.00308 -0.73011 D199 -1.75711 -0.00042 0.00236 -0.01830 -0.01594 -1.77305 D200 1.33673 0.00090 0.01404 -0.01139 0.00265 1.33938 D201 0.22916 -0.00067 0.00163 -0.02076 -0.01912 0.21005 D202 -2.96018 0.00065 0.01331 -0.01385 -0.00053 -2.96071 D203 1.50770 0.00013 0.00165 0.01874 0.02037 1.52807 D204 -0.59412 0.00005 0.00086 0.02058 0.02142 -0.57270 D205 -2.66121 -0.00007 -0.00406 0.02591 0.02183 -2.63938 D206 -0.55301 -0.00009 -0.00398 0.02573 0.02175 -0.53126 D207 -2.65482 -0.00017 -0.00478 0.02758 0.02280 -2.63203 D208 1.56127 -0.00029 -0.00969 0.03290 0.02321 1.58448 D209 -2.65792 0.00029 0.00126 0.02097 0.02224 -2.63568 D210 1.52345 0.00022 0.00047 0.02282 0.02328 1.54673 D211 -0.54364 0.00010 -0.00445 0.02814 0.02370 -0.51995 D212 1.19921 0.00013 -0.00234 0.00001 -0.00239 1.19682 D213 -0.88649 0.00004 -0.00800 0.00791 -0.00010 -0.88659 D214 -2.93248 -0.00017 -0.00866 0.00805 -0.00065 -2.93314 D215 0.53640 0.00011 0.02769 -0.03173 -0.00407 0.53233 D216 2.67158 0.00017 0.02906 -0.03343 -0.00437 2.66721 D217 -1.57109 0.00037 0.03151 -0.03689 -0.00534 -1.57643 D218 -0.50558 -0.00016 0.00806 -0.03200 -0.02394 -0.52953 D219 1.53206 -0.00011 0.00959 -0.03397 -0.02439 1.50767 D220 -2.73526 -0.00042 0.01059 -0.03931 -0.02872 -2.76398 D221 1.58714 -0.00009 0.00896 -0.03391 -0.02495 1.56219 D222 -2.65840 -0.00004 0.01048 -0.03588 -0.02540 -2.68381 D223 -0.64254 -0.00035 0.01149 -0.04122 -0.02973 -0.67227 D224 -2.57629 -0.00014 0.00446 -0.03052 -0.02608 -2.60237 D225 -0.53864 -0.00009 0.00598 -0.03250 -0.02653 -0.56518 D226 1.47722 -0.00040 0.00699 -0.03784 -0.03086 1.44636 D227 2.92968 0.00065 -0.23100 0.38019 0.14917 3.07884 D228 -1.22684 0.00041 -0.23076 0.38020 0.14946 -1.07738 D229 0.88345 0.00043 -0.23579 0.38466 0.14888 1.03232 D230 -1.04949 -0.00036 -0.00654 0.01122 0.00466 -1.04483 D231 1.03636 0.00002 -0.00538 0.00994 0.00454 1.04090 D232 3.12615 0.00002 -0.00575 0.00786 0.00210 3.12825 D233 -3.07563 -0.00054 -0.00802 0.01133 0.00331 -3.07232 D234 -0.98978 -0.00016 -0.00686 0.01005 0.00318 -0.98660 D235 1.10001 -0.00016 -0.00722 0.00797 0.00074 1.10075 D236 1.16769 -0.00083 -0.00585 0.00885 0.00301 1.17069 D237 -3.02964 -0.00045 -0.00469 0.00757 0.00288 -3.02677 D238 -0.93986 -0.00045 -0.00505 0.00549 0.00044 -0.93942 D239 1.10815 -0.00003 -0.00885 0.00556 -0.00331 1.10484 D240 -1.09934 -0.00033 -0.00915 0.00380 -0.00534 -1.10468 D241 3.12863 -0.00042 -0.00749 0.00181 -0.00568 3.12295 D242 -0.02687 0.00049 0.00694 -0.00521 0.00174 -0.02514 D243 -3.12111 -0.00082 -0.00464 -0.01208 -0.01672 -3.13784 Item Value Threshold Converged? Maximum Force 0.004176 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.173068 0.001800 NO RMS Displacement 0.047507 0.001200 NO Predicted change in Energy=-5.528798D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:27:39 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.503794 0.118521 0.957325 2 6 0 -5.958597 0.154556 -0.840796 3 6 0 -6.642068 1.439917 -1.339519 4 6 0 -8.153999 1.280789 -1.141152 5 6 0 -8.445244 0.737492 0.229712 6 1 0 -6.447925 1.512296 -2.418621 7 1 0 -8.608598 2.273837 -1.253053 8 1 0 -9.426567 0.864904 0.673360 9 1 0 -6.353611 -0.688486 -1.419913 10 8 0 -6.218635 -0.082126 0.538565 11 8 0 -4.557037 0.127245 -1.049024 12 8 0 -6.227832 2.594710 -0.643991 13 1 0 -5.361605 2.856777 -1.017004 14 8 0 -8.604102 0.400832 -2.186463 15 1 0 -9.468930 0.048286 -1.923559 16 6 0 -7.801332 -0.387033 2.345135 17 8 0 -7.145460 -1.466231 2.815310 18 8 0 -8.617935 0.171165 3.042799 19 6 0 -6.501382 -2.437019 1.967423 20 1 0 -6.518843 -3.365197 2.541990 21 1 0 -7.056962 -2.581493 1.036103 22 1 0 -5.473253 -2.156592 1.740711 23 6 0 -2.389375 -0.377236 -0.184008 24 6 0 -0.916739 1.371943 -0.794819 25 6 0 -1.768999 2.236399 0.166659 26 6 0 -3.257412 2.005961 -0.116752 27 6 0 -3.645089 0.494959 0.000793 28 1 0 -1.845999 -0.405889 0.764928 29 1 0 -1.530956 3.292195 -0.023537 30 1 0 -3.844593 2.581777 0.602161 31 1 0 -4.089819 0.290323 0.971613 32 1 0 -0.703893 1.913446 -1.720469 33 8 0 -1.563902 0.188759 -1.202297 34 8 0 0.302429 1.109079 -0.115471 35 8 0 -1.553330 1.904860 1.530209 36 1 0 -0.591196 1.805174 1.632008 37 8 0 -3.555206 2.517821 -1.423427 38 1 0 -3.709365 1.738048 -1.988911 39 6 0 -2.756078 -1.819176 -0.503449 40 8 0 -2.159951 -2.296964 -1.600960 41 8 0 -3.494132 -2.463899 0.212364 42 6 0 -2.463624 -3.669342 -1.914747 43 1 0 -3.537152 -3.792615 -2.075608 44 1 0 -1.908890 -3.886752 -2.826858 45 1 0 -2.145064 -4.325351 -1.101258 46 6 0 2.675324 0.956341 -0.469135 47 6 0 3.538616 -1.049528 0.437926 48 6 0 2.640169 -1.737877 -0.629697 49 6 0 1.234916 -1.120380 -0.583094 50 6 0 1.293754 0.412149 -0.874750 51 1 0 3.372753 0.737304 -1.287125 52 1 0 2.560111 -2.798196 -0.357318 53 1 0 0.600393 -1.599608 -1.330283 54 1 0 1.141143 0.594356 -1.941372 55 1 0 3.475675 -1.565784 1.398245 56 8 0 3.111636 0.288343 0.720998 57 8 0 4.858813 -1.036391 -0.038520 58 8 0 3.148196 -1.585089 -1.938646 59 1 0 3.999924 -2.057443 -1.965474 60 8 0 0.652657 -1.408458 0.686675 61 1 0 0.850571 -0.663084 1.275214 62 6 0 2.665948 2.467004 -0.296909 63 8 0 3.295800 2.875559 0.818832 64 8 0 2.183218 3.206549 -1.124204 65 6 0 3.337613 4.305215 1.007508 66 1 0 3.887436 4.780656 0.192015 67 1 0 2.324838 4.712406 1.041460 68 1 0 3.846382 4.456146 1.958948 69 6 0 7.103801 -1.913948 0.116635 70 6 0 7.521743 0.347337 -0.610662 71 6 0 6.889449 1.000747 0.634153 72 6 0 6.360298 -0.053180 1.628117 73 6 0 5.904164 -1.323984 0.893759 74 1 0 7.619417 -2.621020 0.776322 75 1 0 6.056298 1.637033 0.304551 76 1 0 7.204479 -0.329168 2.269219 77 1 0 5.545783 -2.061905 1.619858 78 1 0 6.752723 0.162408 -1.369265 79 8 0 8.092110 -0.939741 -0.229619 80 8 0 8.512439 1.111370 -1.173520 81 1 0 8.922809 1.614115 -0.444253 82 8 0 7.905679 1.798602 1.235957 83 1 0 7.509565 2.263390 1.989511 84 8 0 5.378607 0.487904 2.490124 85 1 0 4.611268 0.763397 1.948394 86 6 0 6.673376 -2.702890 -1.141712 87 8 0 7.472504 -2.497346 -2.194720 88 8 0 5.727658 -3.458263 -1.171059 89 1 0 8.153693 -1.849794 -1.904110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1345989 0.0222890 0.0211090 Leave Link 202 at Sat Mar 29 11:27:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7756.5906991833 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:27:39 2014, MaxMem= 1048576000 cpu: 0.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 714 720 727 737 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:27:42 2014, MaxMem= 1048576000 cpu: 21.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:27:42 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.002263 -0.002691 0.003670 Rot= 1.000000 0.000607 0.000100 -0.000194 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86150754493 Leave Link 401 at Sat Mar 29 11:27:48 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= -2856.95754620400 DIIS: error= 1.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95754620400 IErMin= 1 ErrMin= 1.74D-03 ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-03 BMatP= 5.85D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.367 Goal= None Shift= 0.000 GapD= 1.367 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.63D-04 MaxDP=1.57D-02 OVMax= 1.28D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.63D-04 CP: 1.00D+00 E= -2856.96807800293 Delta-E= -0.010531798926 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96807800293 IErMin= 2 ErrMin= 2.33D-04 ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 5.85D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: -0.494D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.493D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=2.38D-03 DE=-1.05D-02 OVMax= 3.44D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.17D-05 CP: 1.00D+00 1.07D+00 E= -2856.96804110007 Delta-E= 0.000036902857 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96807800293 IErMin= 2 ErrMin= 2.33D-04 ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01 Coeff-Com: -0.481D-01 0.654D+00 0.394D+00 Coeff-En: 0.000D+00 0.563D+00 0.437D+00 Coeff: -0.154D-01 0.592D+00 0.423D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=2.16D-03 DE= 3.69D-05 OVMax= 2.41D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.73D-06 CP: 1.00D+00 1.09D+00 4.10D-01 E= -2856.96822639282 Delta-E= -0.000185292747 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96822639282 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.206D-01 0.233D+00 0.263D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.664D-01 0.934D+00 Coeff: -0.205D-01 0.233D+00 0.262D+00 0.526D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=7.72D-04 DE=-1.85D-04 OVMax= 9.90D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96811579004 Delta-E= 0.000110602785 Rises=F Damp=F DIIS: error= 9.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96811579004 IErMin= 1 ErrMin= 9.04D-05 ErrMax= 9.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-06 BMatP= 9.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=7.72D-04 DE= 1.11D-04 OVMax= 6.63D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.96811564379 Delta-E= 0.000000146243 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96811579004 IErMin= 1 ErrMin= 9.04D-05 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 9.57D-06 IDIUse=3 WtCom= 4.75D-01 WtEn= 5.25D-01 Coeff-Com: 0.530D+00 0.470D+00 Coeff-En: 0.506D+00 0.494D+00 Coeff: 0.517D+00 0.483D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=5.95D-04 DE= 1.46D-07 OVMax= 7.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.75D-06 CP: 1.00D+00 9.67D-01 E= -2856.96812180910 Delta-E= -0.000006165312 Rises=F Damp=F DIIS: error= 6.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96812180910 IErMin= 3 ErrMin= 6.86D-05 ErrMax= 6.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-06 BMatP= 9.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-01 0.344D+00 0.630D+00 Coeff: 0.264D-01 0.344D+00 0.630D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=2.45D-04 DE=-6.17D-06 OVMax= 3.07D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.08D-07 CP: 1.00D+00 9.87D-01 6.53D-01 E= -2856.96812408341 Delta-E= -0.000002274304 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96812408341 IErMin= 4 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 3.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-02 0.201D+00 0.404D+00 0.400D+00 Coeff: -0.530D-02 0.201D+00 0.404D+00 0.400D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=4.48D-05 DE=-2.27D-06 OVMax= 4.24D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 9.88D-01 6.66D-01 4.30D-01 E= -2856.96812427723 Delta-E= -0.000000193822 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96812427723 IErMin= 5 ErrMin= 7.36D-07 ErrMax= 7.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.963D-01 0.195D+00 0.203D+00 0.508D+00 Coeff: -0.303D-02 0.963D-01 0.195D+00 0.203D+00 0.508D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=4.78D-06 DE=-1.94D-07 OVMax= 5.17D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.22D-08 CP: 1.00D+00 9.88D-01 6.66D-01 4.27D-01 7.91D-01 E= -2856.96812427862 Delta-E= -0.000000001384 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96812427862 IErMin= 6 ErrMin= 4.64D-07 ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-03 0.246D-01 0.504D-01 0.559D-01 0.285D+00 0.585D+00 Coeff: -0.895D-03 0.246D-01 0.504D-01 0.559D-01 0.285D+00 0.585D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=2.40D-06 DE=-1.38D-09 OVMax= 3.19D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 9.88D-01 6.67D-01 4.29D-01 8.37D-01 CP: 7.91D-01 E= -2856.96812427901 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96812427901 IErMin= 7 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-11 BMatP= 2.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.538D-03 0.145D-02 0.394D-02 0.108D+00 0.395D+00 Coeff-Com: 0.491D+00 Coeff: -0.106D-03 0.538D-03 0.145D-02 0.394D-02 0.108D+00 0.395D+00 Coeff: 0.491D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.84D-09 MaxDP=1.07D-06 DE=-3.95D-10 OVMax= 1.33D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.13D-09 CP: 1.00D+00 9.88D-01 6.67D-01 4.31D-01 8.47D-01 CP: 8.37D-01 6.14D-01 E= -2856.96812427873 Delta-E= 0.000000000278 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96812427901 IErMin= 8 ErrMin= 4.56D-08 ErrMax= 4.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 7.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-04-0.234D-02-0.464D-02-0.401D-02 0.245D-01 0.136D+00 Coeff-Com: 0.249D+00 0.602D+00 Coeff: 0.369D-04-0.234D-02-0.464D-02-0.401D-02 0.245D-01 0.136D+00 Coeff: 0.249D+00 0.602D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.67D-09 MaxDP=2.43D-07 DE= 2.78D-10 OVMax= 2.87D-07 SCF Done: E(RB3LYP) = -2856.96812428 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0086 KE= 2.832481683804D+03 PE=-2.220560499510D+04 EE= 8.759564487833D+03 Leave Link 502 at Sat Mar 29 11:31:08 2014, MaxMem= 1048576000 cpu: 1588.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:31:08 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:31:08 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:32:05 2014, MaxMem= 1048576000 cpu: 448.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.25312677D+00 1.84630916D-01-2.63403550D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199463 -0.000137404 -0.000273513 2 6 0.001340557 0.000472809 -0.000535449 3 6 0.000563460 -0.000473685 0.000761101 4 6 -0.000051794 -0.001083513 0.000200698 5 6 -0.000211104 0.000128546 -0.000213526 6 1 0.000021482 0.000234500 -0.000485752 7 1 -0.000232640 0.000300341 -0.000120681 8 1 -0.000089455 0.000062763 -0.000001467 9 1 -0.000443393 -0.000203068 -0.000110169 10 8 -0.000527422 -0.000189710 0.000339504 11 8 -0.000381134 0.000750909 0.000262823 12 8 -0.000233660 0.000100044 -0.000457559 13 1 0.000362229 -0.000337076 0.000118707 14 8 -0.000155297 0.000583034 0.000318210 15 1 0.000088210 0.000059731 -0.000030976 16 6 0.000124043 -0.000318397 0.000129142 17 8 0.000109852 0.000663169 0.000403097 18 8 -0.000163990 0.000117203 0.000147451 19 6 -0.000050448 -0.000644576 -0.000274250 20 1 -0.000111930 -0.000077573 0.000098788 21 1 0.000064925 0.000043735 -0.000080862 22 1 0.000117078 0.000164819 -0.000093734 23 6 -0.000878256 0.000324394 0.000416590 24 6 0.001279255 -0.000487561 0.000948386 25 6 -0.000625720 -0.000633596 -0.000503079 26 6 -0.000241500 0.000672401 -0.001129143 27 6 0.000233910 -0.001013101 -0.000604901 28 1 0.000560233 -0.000314528 -0.000037682 29 1 -0.000128525 0.000047721 0.000181163 30 1 0.000081190 0.000447627 0.000449413 31 1 -0.000087889 0.000228555 0.000052645 32 1 0.000010090 0.000146808 -0.000510994 33 8 -0.000147491 0.000172491 -0.000798402 34 8 -0.000295118 0.000204863 0.000128980 35 8 0.001238749 0.000233242 -0.000089923 36 1 -0.000987494 -0.000190127 0.000218510 37 8 -0.000383257 -0.000613613 0.000518897 38 1 0.000486103 0.000129181 0.000307039 39 6 0.000459909 0.000049830 0.001228479 40 8 0.000100324 -0.000086790 -0.000783245 41 8 -0.000369226 -0.000086524 -0.000090033 42 6 -0.000016150 0.000353839 0.000294612 43 1 -0.000179845 -0.000088015 -0.000080700 44 1 0.000111658 -0.000028320 -0.000200236 45 1 0.000072999 -0.000086840 0.000143885 46 6 -0.000763579 0.000278985 -0.000291138 47 6 -0.000586430 0.001493237 -0.000737194 48 6 -0.000089186 0.000459829 0.002042194 49 6 -0.000907266 -0.001308079 0.001251458 50 6 0.000328672 0.001385599 -0.000097263 51 1 0.000190133 0.000183568 0.000369752 52 1 0.000112751 -0.000146122 -0.000255229 53 1 -0.000075561 -0.000473988 0.000055095 54 1 -0.000316485 0.000423438 -0.000313913 55 1 0.000013074 -0.000392249 0.000172565 56 8 0.000082788 -0.001235395 0.000441279 57 8 0.000431389 -0.000589218 -0.000200808 58 8 0.000510608 -0.000424393 -0.001123665 59 1 -0.000404802 -0.000054211 0.000098380 60 8 0.000417992 0.000377302 -0.000969743 61 1 -0.000066842 0.000179232 -0.000321503 62 6 0.001124974 -0.000422204 -0.000184192 63 8 -0.000364365 0.000164170 -0.000170241 64 8 -0.000549735 0.000465258 0.000058194 65 6 0.000058592 -0.000156099 0.000024203 66 1 0.000072328 0.000047507 -0.000174898 67 1 -0.000155844 0.000084955 0.000018025 68 1 0.000095529 0.000049668 0.000184023 69 6 0.000232920 -0.000095361 0.000526306 70 6 -0.000328447 -0.000668743 0.000920118 71 6 0.000123976 0.000376301 -0.000206901 72 6 -0.000204566 -0.000159779 -0.000497529 73 6 0.000073818 0.000610401 -0.000088079 74 1 0.000153758 -0.000253102 -0.000169134 75 1 -0.000142798 -0.000183655 -0.000160006 76 1 0.000193617 -0.000346325 0.000097574 77 1 -0.000149260 -0.000023399 0.000137943 78 1 0.000034135 0.000101046 -0.000293302 79 8 -0.000203841 0.000600592 -0.000501169 80 8 -0.000144056 0.000424811 -0.000227101 81 1 0.000419375 -0.000383898 0.000067276 82 8 -0.000614015 0.000490610 0.000053591 83 1 0.000143356 -0.000378957 0.000249432 84 8 0.000214157 0.000475215 0.000088113 85 1 -0.000127590 -0.000309966 -0.000072679 86 6 -0.000024409 -0.001086178 0.000333585 87 8 -0.000099536 0.000566463 -0.000343633 88 8 -0.000076198 0.000558857 0.000128919 89 1 0.000733892 -0.000304260 -0.000080550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042194 RMS 0.000465085 Leave Link 716 at Sat Mar 29 11:32:05 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001406662 RMS 0.000281091 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 = .28109D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -5.24D-04 DEPred=-5.53D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 2.8798D+00 1.0367D+00 Trust test= 9.47D-01 RLast= 3.46D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00080 0.00244 0.00353 0.00374 0.00422 Eigenvalues --- 0.00486 0.00505 0.00522 0.00562 0.00630 Eigenvalues --- 0.00668 0.00694 0.00939 0.01116 0.01232 Eigenvalues --- 0.01275 0.01296 0.01325 0.01362 0.01379 Eigenvalues --- 0.01395 0.01446 0.01467 0.01477 0.01511 Eigenvalues --- 0.01515 0.01548 0.01562 0.01645 0.01703 Eigenvalues --- 0.01760 0.01867 0.02057 0.02165 0.02199 Eigenvalues --- 0.02261 0.02331 0.02467 0.02514 0.02985 Eigenvalues --- 0.03057 0.03104 0.03580 0.03688 0.03702 Eigenvalues --- 0.03800 0.04225 0.04249 0.04344 0.04397 Eigenvalues --- 0.04492 0.04557 0.04619 0.04750 0.04772 Eigenvalues --- 0.04800 0.04855 0.04887 0.04914 0.04961 Eigenvalues --- 0.05017 0.05048 0.05159 0.05206 0.05313 Eigenvalues --- 0.05316 0.05432 0.05524 0.05754 0.05776 Eigenvalues --- 0.05806 0.05928 0.06034 0.06172 0.06193 Eigenvalues --- 0.06431 0.06551 0.06641 0.06690 0.06819 Eigenvalues --- 0.06828 0.06886 0.06922 0.07033 0.07072 Eigenvalues --- 0.07190 0.07397 0.07497 0.07681 0.07781 Eigenvalues --- 0.08192 0.08237 0.08562 0.08929 0.09289 Eigenvalues --- 0.09507 0.09729 0.10045 0.10239 0.10243 Eigenvalues --- 0.10376 0.10686 0.10692 0.10717 0.10788 Eigenvalues --- 0.11404 0.11550 0.12326 0.12380 0.13295 Eigenvalues --- 0.14080 0.15213 0.15413 0.15651 0.15703 Eigenvalues --- 0.15879 0.15938 0.15963 0.15968 0.15995 Eigenvalues --- 0.15997 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16015 0.16020 0.16026 0.16050 0.16088 Eigenvalues --- 0.16185 0.16266 0.16346 0.16682 0.16759 Eigenvalues --- 0.17005 0.17299 0.17397 0.17857 0.18568 Eigenvalues --- 0.19056 0.19212 0.19580 0.19893 0.20223 Eigenvalues --- 0.20277 0.20617 0.21247 0.21488 0.21691 Eigenvalues --- 0.22416 0.22967 0.23711 0.23992 0.24865 Eigenvalues --- 0.24913 0.24974 0.25004 0.25053 0.25062 Eigenvalues --- 0.25102 0.25205 0.25328 0.25586 0.25941 Eigenvalues --- 0.26123 0.26200 0.26365 0.26883 0.26977 Eigenvalues --- 0.27280 0.27434 0.27537 0.27744 0.27877 Eigenvalues --- 0.27966 0.28313 0.28505 0.29231 0.30007 Eigenvalues --- 0.30160 0.30418 0.30498 0.30524 0.30559 Eigenvalues --- 0.30594 0.30646 0.30717 0.30801 0.30821 Eigenvalues --- 0.30875 0.30888 0.31022 0.31028 0.31112 Eigenvalues --- 0.31132 0.31168 0.31213 0.31375 0.31592 Eigenvalues --- 0.31634 0.31724 0.31780 0.31856 0.31935 Eigenvalues --- 0.31940 0.31947 0.31988 0.32074 0.32583 Eigenvalues --- 0.33289 0.33615 0.33808 0.37051 0.38205 Eigenvalues --- 0.38329 0.38880 0.40630 0.40711 0.40912 Eigenvalues --- 0.40924 0.41180 0.41327 0.41493 0.41508 Eigenvalues --- 0.41677 0.42200 0.42506 0.42653 0.42778 Eigenvalues --- 0.43029 0.43343 0.43511 0.43757 0.44229 Eigenvalues --- 0.44728 0.45655 0.46218 0.46945 0.49214 Eigenvalues --- 0.50934 0.51960 0.52275 0.52822 0.53126 Eigenvalues --- 0.53201 0.53339 0.53411 0.53666 0.53753 Eigenvalues --- 0.53891 0.54136 0.54286 0.54438 0.54776 Eigenvalues --- 0.69941 0.73352 0.87737 0.89980 0.90174 Eigenvalues --- 0.90345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.15747520D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.96D-04 SmlDif= 1.00D-05 RMS Error= 0.1180400313D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.91476 -0.12163 0.21150 -0.51790 0.51326 Iteration 1 RMS(Cart)= 0.03411197 RMS(Int)= 0.00069157 Iteration 2 RMS(Cart)= 0.00086518 RMS(Int)= 0.00002123 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00002114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002114 ITry= 1 IFail=0 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53454 0.00029 0.00002 0.00007 0.00011 2.53465 R2 2.58226 -0.00016 -0.00018 0.00020 0.00003 2.58229 R3 2.84724 0.00029 0.00022 0.00081 0.00103 2.84827 R4 2.90797 -0.00065 -0.00126 0.00002 -0.00125 2.90672 R5 2.07193 0.00037 0.00087 0.00080 0.00167 2.07360 R6 2.68997 0.00030 0.00063 0.00022 0.00083 2.69080 R7 2.67813 -0.00075 -0.00098 0.00085 -0.00014 2.67799 R8 2.89727 0.00052 0.00003 0.00098 0.00101 2.89827 R9 2.07646 0.00050 0.00075 0.00117 0.00191 2.07837 R10 2.66505 -0.00032 -0.00056 -0.00055 -0.00111 2.66394 R11 2.84042 -0.00002 -0.00076 -0.00069 -0.00143 2.83898 R12 2.07468 0.00038 0.00074 0.00083 0.00156 2.07624 R13 2.71858 -0.00058 -0.00062 -0.00078 -0.00140 2.71718 R14 2.04933 0.00009 0.00026 0.00012 0.00038 2.04971 R15 2.71817 -0.00033 -0.00066 0.00119 0.00054 2.71871 R16 1.84978 0.00018 0.00007 0.00013 0.00020 1.84997 R17 1.83346 -0.00011 -0.00009 -0.00010 -0.00019 1.83327 R18 2.54651 -0.00004 0.00026 -0.00105 -0.00080 2.54571 R19 2.28740 0.00025 0.00011 0.00043 0.00053 2.28793 R20 2.72290 0.00057 0.00062 0.00033 0.00096 2.72385 R21 2.06313 0.00012 0.00034 0.00032 0.00066 2.06379 R22 2.06742 0.00003 0.00023 0.00001 0.00024 2.06766 R23 2.05892 0.00017 0.00043 0.00017 0.00059 2.05952 R24 2.91024 -0.00030 -0.00005 -0.00010 -0.00015 2.91008 R25 2.06712 0.00025 0.00044 -0.00012 0.00032 2.06744 R26 2.69819 0.00038 0.00135 -0.00076 0.00058 2.69877 R27 2.87568 -0.00018 -0.00028 -0.00049 -0.00076 2.87492 R28 2.92637 -0.00007 0.00077 -0.00088 -0.00010 2.92628 R29 2.06608 0.00051 0.00087 0.00083 0.00170 2.06778 R30 2.66229 0.00018 0.00144 -0.00103 0.00042 2.66271 R31 2.68380 -0.00091 -0.00181 0.00090 -0.00091 2.68289 R32 2.89615 -0.00034 -0.00002 -0.00071 -0.00073 2.89542 R33 2.07659 -0.00001 0.00007 0.00007 0.00014 2.07673 R34 2.68294 0.00016 -0.00018 0.00042 0.00024 2.68319 R35 2.95622 0.00024 0.00061 0.00019 0.00081 2.95703 R36 2.06420 0.00049 0.00053 0.00101 0.00154 2.06574 R37 2.71100 -0.00095 -0.00102 -0.00034 -0.00136 2.70964 R38 2.05464 0.00004 0.00025 -0.00020 0.00005 2.05469 R39 2.70233 -0.00056 -0.00080 0.00009 -0.00071 2.70162 R40 1.83800 -0.00093 -0.00075 -0.00120 -0.00195 1.83605 R41 1.84341 -0.00036 -0.00062 -0.00025 -0.00088 1.84254 R42 2.52699 0.00055 0.00096 0.00017 0.00114 2.52813 R43 2.29334 0.00022 0.00003 0.00020 0.00023 2.29357 R44 2.72153 -0.00018 -0.00011 -0.00026 -0.00037 2.72116 R45 2.06451 0.00020 0.00034 0.00045 0.00079 2.06529 R46 2.05880 0.00023 0.00042 0.00049 0.00091 2.05971 R47 2.06456 0.00018 0.00030 0.00039 0.00068 2.06524 R48 2.90883 -0.00014 -0.00040 -0.00171 -0.00211 2.90672 R49 2.07310 -0.00019 0.00015 -0.00018 -0.00003 2.07307 R50 2.70766 0.00057 0.00106 -0.00026 0.00079 2.70845 R51 2.87328 0.00020 0.00008 0.00106 0.00114 2.87443 R52 2.94024 -0.00036 0.00016 -0.00302 -0.00285 2.93739 R53 2.06378 0.00034 0.00058 0.00097 0.00155 2.06533 R54 2.70722 -0.00038 -0.00056 -0.00142 -0.00197 2.70525 R55 2.65242 0.00067 0.00025 0.00173 0.00199 2.65441 R56 2.90195 0.00017 0.00033 -0.00054 -0.00021 2.90174 R57 2.07429 0.00007 0.00040 0.00000 0.00040 2.07469 R58 2.66899 0.00094 0.00046 0.00176 0.00222 2.67121 R59 2.95013 0.00138 0.00166 0.00441 0.00607 2.95620 R60 2.06194 0.00021 0.00007 0.00089 0.00096 2.06290 R61 2.69532 -0.00141 -0.00139 -0.00179 -0.00318 2.69214 R62 2.06506 0.00042 0.00060 0.00087 0.00147 2.06653 R63 2.70212 0.00013 0.00062 0.00011 0.00073 2.70285 R64 1.84118 -0.00033 0.00022 -0.00077 -0.00055 1.84063 R65 1.83326 -0.00007 0.00021 -0.00056 -0.00036 1.83290 R66 2.54132 -0.00016 -0.00004 -0.00072 -0.00076 2.54056 R67 2.28678 0.00046 0.00024 0.00041 0.00065 2.28743 R68 2.72623 0.00003 -0.00013 0.00011 -0.00002 2.72621 R69 2.06437 0.00018 0.00035 0.00042 0.00077 2.06514 R70 2.06376 0.00018 0.00034 0.00037 0.00071 2.06447 R71 2.05873 0.00022 0.00040 0.00046 0.00086 2.05959 R72 2.92212 0.00044 -0.00051 0.00244 0.00195 2.92407 R73 2.07095 0.00013 0.00039 0.00030 0.00069 2.07164 R74 2.70285 0.00018 -0.00002 0.00108 0.00106 2.70392 R75 2.92214 -0.00004 0.00008 0.00057 0.00065 2.92279 R76 2.91306 0.00000 0.00181 -0.00357 -0.00179 2.91128 R77 2.07101 0.00016 0.00025 0.00048 0.00073 2.07175 R78 2.75608 -0.00006 -0.00115 0.00146 0.00031 2.75639 R79 2.59246 0.00029 0.00048 0.00004 0.00052 2.59298 R80 2.91455 -0.00038 -0.00032 -0.00174 -0.00208 2.91247 R81 2.07667 0.00005 -0.00037 0.00137 0.00099 2.07766 R82 2.69342 -0.00014 0.00206 -0.00453 -0.00246 2.69095 R83 2.90446 -0.00055 0.00024 -0.00197 -0.00172 2.90274 R84 2.06994 0.00029 0.00045 0.00084 0.00130 2.07123 R85 2.67217 0.00001 -0.00086 0.00099 0.00013 2.67230 R86 2.07025 0.00016 0.00037 0.00052 0.00089 2.07114 R87 1.84477 0.00003 0.00067 -0.00160 -0.00094 1.84384 R88 1.83292 -0.00004 -0.00067 0.00126 0.00059 1.83351 R89 1.84979 0.00005 -0.00029 0.00081 0.00052 1.85031 R90 2.52806 0.00076 0.00020 0.00132 0.00152 2.52957 R91 2.28792 -0.00029 0.00039 -0.00058 -0.00019 2.28773 R92 1.85905 0.00029 0.00016 0.00029 0.00045 1.85950 A1 2.16721 -0.00003 0.00038 0.00021 0.00051 2.16772 A2 2.11289 0.00027 0.00057 -0.00098 -0.00040 2.11249 A3 2.00284 -0.00024 -0.00095 0.00061 -0.00033 2.00251 A4 1.88710 0.00009 -0.00073 -0.00249 -0.00321 1.88389 A5 1.95174 -0.00001 0.00115 0.00113 0.00218 1.95391 A6 1.99076 -0.00066 -0.00173 0.00211 0.00042 1.99117 A7 1.89458 -0.00019 -0.00089 -0.00147 -0.00235 1.89224 A8 1.83783 0.00050 0.00281 -0.00076 0.00204 1.83987 A9 1.89635 0.00031 -0.00051 0.00114 0.00069 1.89704 A10 1.88533 0.00010 0.00168 0.00228 0.00389 1.88922 A11 1.87007 0.00009 -0.00060 -0.00020 -0.00078 1.86929 A12 1.97541 -0.00026 -0.00037 0.00097 0.00061 1.97603 A13 1.88403 0.00004 -0.00006 -0.00037 -0.00041 1.88362 A14 1.88687 0.00015 0.00048 -0.00094 -0.00044 1.88643 A15 1.95897 -0.00011 -0.00101 -0.00164 -0.00267 1.95631 A16 1.92474 0.00002 0.00080 0.00129 0.00205 1.92679 A17 1.87682 0.00003 -0.00104 -0.00085 -0.00187 1.87495 A18 1.85252 0.00008 0.00040 0.00120 0.00161 1.85413 A19 1.91736 -0.00004 0.00001 -0.00080 -0.00077 1.91659 A20 1.96165 0.00010 -0.00011 0.00136 0.00125 1.96290 A21 1.92800 -0.00019 -0.00009 -0.00222 -0.00232 1.92568 A22 2.12419 -0.00010 -0.00054 -0.00039 -0.00097 2.12322 A23 2.05722 0.00010 0.00064 0.00035 0.00101 2.05823 A24 2.10131 -0.00001 -0.00010 -0.00002 -0.00010 2.10122 A25 2.03124 0.00013 0.00197 0.00228 0.00410 2.03535 A26 2.11162 -0.00068 0.00084 0.00237 0.00321 2.11483 A27 1.86629 -0.00031 -0.00089 -0.00133 -0.00222 1.86407 A28 1.87995 -0.00002 0.00020 -0.00014 0.00006 1.88001 A29 2.08746 0.00006 -0.00050 0.00148 0.00096 2.08842 A30 2.10527 -0.00003 0.00044 -0.00077 -0.00036 2.10490 A31 2.09044 -0.00003 0.00010 -0.00079 -0.00071 2.08973 A32 2.15534 0.00000 -0.00109 0.00221 0.00112 2.15645 A33 1.82963 -0.00007 0.00020 -0.00102 -0.00082 1.82881 A34 1.94218 0.00006 -0.00041 0.00040 -0.00001 1.94217 A35 1.95071 -0.00011 -0.00068 -0.00042 -0.00110 1.94961 A36 1.90457 0.00004 0.00035 0.00041 0.00077 1.90534 A37 1.92135 0.00017 0.00072 0.00123 0.00195 1.92330 A38 1.91353 -0.00008 -0.00014 -0.00054 -0.00068 1.91285 A39 1.89207 0.00041 0.00316 0.00354 0.00671 1.89878 A40 1.90973 -0.00009 -0.00072 -0.00048 -0.00119 1.90853 A41 1.94481 0.00001 -0.00082 0.00213 0.00130 1.94611 A42 1.91971 -0.00014 -0.00152 -0.00169 -0.00321 1.91650 A43 1.85145 -0.00027 -0.00091 -0.00245 -0.00337 1.84808 A44 1.94467 0.00008 0.00087 -0.00100 -0.00013 1.94454 A45 1.93513 0.00005 -0.00009 -0.00001 -0.00011 1.93502 A46 1.97750 -0.00002 -0.00102 -0.00061 -0.00158 1.97592 A47 1.85331 -0.00004 0.00050 -0.00037 0.00010 1.85342 A48 1.83435 -0.00014 -0.00111 0.00044 -0.00068 1.83367 A49 1.90661 0.00016 0.00086 -0.00021 0.00065 1.90726 A50 1.95762 0.00001 0.00092 0.00077 0.00169 1.95931 A51 1.91319 0.00023 0.00073 0.00219 0.00295 1.91614 A52 1.88563 -0.00005 0.00057 0.00019 0.00074 1.88637 A53 1.96313 0.00003 0.00048 -0.00066 -0.00018 1.96295 A54 1.89952 -0.00002 0.00018 -0.00172 -0.00154 1.89798 A55 1.86504 -0.00017 0.00040 0.00019 0.00057 1.86562 A56 1.93658 -0.00001 -0.00235 -0.00020 -0.00255 1.93403 A57 1.95197 -0.00027 -0.00058 0.00018 -0.00040 1.95157 A58 1.89768 -0.00013 -0.00093 -0.00218 -0.00311 1.89457 A59 1.89271 0.00030 0.00167 -0.00054 0.00112 1.89384 A60 1.90339 0.00021 0.00092 0.00174 0.00266 1.90605 A61 1.94080 -0.00016 0.00055 -0.00184 -0.00129 1.93951 A62 1.87527 0.00006 -0.00172 0.00272 0.00100 1.87627 A63 1.85938 0.00028 -0.00064 0.00070 0.00006 1.85944 A64 1.92751 -0.00042 0.00024 -0.00150 -0.00126 1.92625 A65 1.92223 0.00012 0.00026 0.00146 0.00171 1.92394 A66 1.91341 0.00021 0.00030 -0.00219 -0.00188 1.91153 A67 1.91142 -0.00002 0.00042 0.00112 0.00153 1.91295 A68 1.92863 -0.00015 -0.00057 0.00042 -0.00016 1.92848 A69 1.97384 -0.00027 -0.00171 -0.00231 -0.00397 1.96987 A70 2.01675 -0.00115 0.00033 -0.00476 -0.00444 2.01232 A71 1.84910 0.00069 0.00161 0.00293 0.00454 1.85364 A72 1.85000 -0.00045 0.00096 -0.00093 0.00003 1.85003 A73 1.98605 -0.00028 0.00016 -0.00145 -0.00120 1.98485 A74 2.12484 0.00024 0.00107 0.00077 0.00193 2.12677 A75 2.17171 0.00004 -0.00085 0.00017 -0.00059 2.17112 A76 2.01009 -0.00018 -0.00008 -0.00062 -0.00071 2.00938 A77 1.92496 0.00013 0.00008 0.00060 0.00068 1.92563 A78 1.83922 -0.00006 -0.00002 -0.00051 -0.00053 1.83868 A79 1.92674 -0.00005 0.00005 -0.00047 -0.00042 1.92632 A80 1.93323 -0.00005 -0.00019 0.00003 -0.00016 1.93307 A81 1.90541 0.00001 0.00002 0.00035 0.00037 1.90578 A82 1.93381 0.00001 0.00006 -0.00002 0.00004 1.93384 A83 1.87919 0.00024 0.00102 0.00215 0.00317 1.88236 A84 1.90431 -0.00035 -0.00033 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-0.00010 -0.00074 0.01065 0.00990 -0.52118 D192 -2.64688 0.00012 -0.00105 0.01021 0.00918 -2.63770 D193 1.54406 0.00015 -0.00103 0.01326 0.01223 1.55629 D194 -0.66100 0.00019 0.00459 -0.01504 -0.01043 -0.67143 D195 -2.71568 0.00005 0.00291 -0.01284 -0.00992 -2.72560 D196 1.56346 0.00015 0.00303 -0.01206 -0.00902 1.55444 D197 2.44065 -0.00002 0.00203 0.02798 0.03000 2.47065 D198 -0.73011 0.00025 0.01054 0.02471 0.03524 -0.69487 D199 -1.77305 0.00014 0.00327 0.02733 0.03060 -1.74245 D200 1.33938 0.00041 0.01178 0.02406 0.03585 1.37522 D201 0.21005 0.00032 0.00362 0.02691 0.03054 0.24059 D202 -2.96071 0.00059 0.01213 0.02364 0.03578 -2.92493 D203 1.52807 0.00021 -0.00040 0.03220 0.03176 1.55983 D204 -0.57270 0.00022 -0.00097 0.03600 0.03501 -0.53769 D205 -2.63938 -0.00003 -0.00408 0.03731 0.03320 -2.60618 D206 -0.53126 0.00003 -0.00381 0.03408 0.03026 -0.50100 D207 -2.63203 0.00004 -0.00438 0.03788 0.03351 -2.59852 D208 1.58448 -0.00021 -0.00749 0.03919 0.03170 1.61618 D209 -2.63568 0.00017 -0.00094 0.03057 0.02962 -2.60606 D210 1.54673 0.00018 -0.00151 0.03436 0.03286 1.57960 D211 -0.51995 -0.00006 -0.00462 0.03567 0.03106 -0.48889 D212 1.19682 -0.00006 -0.00131 -0.00741 -0.00877 1.18805 D213 -0.88659 -0.00012 -0.00474 -0.00387 -0.00862 -0.89521 D214 -2.93314 0.00010 -0.00485 -0.00074 -0.00563 -2.93876 D215 0.53233 0.00040 0.01786 -0.00269 0.01513 0.54746 D216 2.66721 0.00036 0.01855 -0.00577 0.01276 2.67997 D217 -1.57643 0.00025 0.01991 -0.00886 0.01110 -1.56533 D218 -0.52953 -0.00013 0.00593 -0.03935 -0.03342 -0.56295 D219 1.50767 -0.00003 0.00693 -0.04213 -0.03521 1.47246 D220 -2.76398 -0.00002 0.00811 -0.04506 -0.03695 -2.80093 D221 1.56219 -0.00017 0.00657 -0.04257 -0.03601 1.52618 D222 -2.68381 -0.00006 0.00757 -0.04535 -0.03779 -2.72160 D223 -0.67227 -0.00005 0.00875 -0.04828 -0.03953 -0.71180 D224 -2.60237 -0.00036 0.00397 -0.04036 -0.03639 -2.63876 D225 -0.56518 -0.00025 0.00497 -0.04314 -0.03817 -0.60335 D226 1.44636 -0.00024 0.00615 -0.04607 -0.03991 1.40645 D227 3.07884 0.00045 -0.14838 0.27633 0.12798 -3.07636 D228 -1.07738 0.00026 -0.14853 0.27576 0.12720 -0.95018 D229 1.03232 0.00013 -0.15144 0.27753 0.12610 1.15842 D230 -1.04483 -0.00019 -0.00227 0.01335 0.01107 -1.03376 D231 1.04090 0.00020 -0.00228 0.01617 0.01386 1.05476 D232 3.12825 0.00025 -0.00190 0.01383 0.01192 3.14017 D233 -3.07232 -0.00033 -0.00302 0.01386 0.01085 -3.06147 D234 -0.98660 0.00006 -0.00303 0.01668 0.01364 -0.97295 D235 1.10075 0.00010 -0.00264 0.01434 0.01170 1.11246 D236 1.17069 -0.00033 -0.00172 0.01180 0.01007 1.18077 D237 -3.02677 0.00006 -0.00174 0.01462 0.01286 -3.01390 D238 -0.93942 0.00011 -0.00135 0.01227 0.01093 -0.92849 D239 1.10484 0.00025 -0.00359 0.01263 0.00900 1.11385 D240 -1.10468 0.00012 -0.00327 0.01182 0.00857 -1.09611 D241 3.12295 0.00021 -0.00236 0.01093 0.00857 3.13152 D242 -0.02514 0.00070 0.00640 0.01197 0.01837 -0.00676 D243 -3.13784 0.00044 -0.00203 0.01522 0.01319 -3.12465 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.188827 0.001800 NO RMS Displacement 0.033956 0.001200 NO Predicted change in Energy=-3.242434D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:32:05 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 -7.494980 0.097222 0.960683 2 6 0 -5.948836 0.156134 -0.840503 3 6 0 -6.642578 1.438786 -1.329891 4 6 0 -8.153690 1.275628 -1.124569 5 6 0 -8.439624 0.722697 0.242725 6 1 0 -6.454261 1.516128 -2.410712 7 1 0 -8.608935 2.270348 -1.226685 8 1 0 -9.418538 0.849672 0.692276 9 1 0 -6.337820 -0.684187 -1.429246 10 8 0 -6.211222 -0.099065 0.535559 11 8 0 -4.546686 0.142707 -1.045591 12 8 0 -6.228844 2.593867 -0.635734 13 1 0 -5.360338 2.851269 -1.006964 14 8 0 -8.610609 0.406800 -2.175201 15 1 0 -9.476645 0.056840 -1.913193 16 6 0 -7.784048 -0.411334 2.349777 17 8 0 -7.130341 -1.494522 2.812525 18 8 0 -8.584330 0.155710 3.059603 19 6 0 -6.499471 -2.469458 1.958627 20 1 0 -6.508558 -3.395007 2.538266 21 1 0 -7.069344 -2.617521 1.036400 22 1 0 -5.475184 -2.188550 1.714297 23 6 0 -2.379188 -0.356975 -0.176806 24 6 0 -0.911735 1.385543 -0.808438 25 6 0 -1.759019 2.253604 0.154106 26 6 0 -3.249554 2.024071 -0.116506 27 6 0 -3.636790 0.512872 0.005533 28 1 0 -1.824437 -0.376478 0.765956 29 1 0 -1.523027 3.308998 -0.041243 30 1 0 -3.827804 2.603176 0.608217 31 1 0 -4.082140 0.311257 0.976733 32 1 0 -0.705062 1.923409 -1.738658 33 8 0 -1.562956 0.201335 -1.207146 34 8 0 0.311076 1.126356 -0.135262 35 8 0 -1.532724 1.930142 1.518008 36 1 0 -0.572178 1.820886 1.615010 37 8 0 -3.559072 2.533180 -1.420736 38 1 0 -3.716950 1.752684 -1.983390 39 6 0 -2.740666 -1.803870 -0.477315 40 8 0 -2.161269 -2.284894 -1.583074 41 8 0 -3.463162 -2.448817 0.254208 42 6 0 -2.456718 -3.662980 -1.878235 43 1 0 -3.532189 -3.799532 -2.016657 44 1 0 -1.917682 -3.882634 -2.799745 45 1 0 -2.114349 -4.308022 -1.065163 46 6 0 2.677184 0.955126 -0.494180 47 6 0 3.523174 -1.057464 0.416643 48 6 0 2.618401 -1.743795 -0.644721 49 6 0 1.219437 -1.111926 -0.605906 50 6 0 1.292481 0.422703 -0.900494 51 1 0 3.376434 0.729831 -1.308884 52 1 0 2.526529 -2.801005 -0.363290 53 1 0 0.582346 -1.593155 -1.350361 54 1 0 1.135398 0.610380 -1.966313 55 1 0 3.455299 -1.572203 1.378374 56 8 0 3.104316 0.282402 0.697126 57 8 0 4.845616 -1.056777 -0.056844 58 8 0 3.127338 -1.611894 -1.956851 59 1 0 3.971258 -2.097735 -1.978433 60 8 0 0.635969 -1.383793 0.664997 61 1 0 0.815838 -0.621489 1.237102 62 6 0 2.679234 2.466552 -0.323074 63 8 0 3.325547 2.872607 0.783646 64 8 0 2.186139 3.209555 -1.141613 65 6 0 3.380768 4.302123 0.969829 66 1 0 3.925326 4.771575 0.146822 67 1 0 2.371417 4.717690 1.014663 68 1 0 3.902060 4.450559 1.915384 69 6 0 7.103401 -1.911133 0.120283 70 6 0 7.519179 0.361007 -0.582371 71 6 0 6.837468 0.999170 0.642950 72 6 0 6.323754 -0.068794 1.628288 73 6 0 5.885332 -1.338928 0.883951 74 1 0 7.612495 -2.623285 0.780178 75 1 0 5.988491 1.602451 0.290695 76 1 0 7.172111 -0.340526 2.266863 77 1 0 5.525931 -2.083198 1.603749 78 1 0 6.777634 0.176231 -1.368429 79 8 0 8.090163 -0.924031 -0.194789 80 8 0 8.521667 1.137010 -1.107368 81 1 0 8.913682 1.630271 -0.362358 82 8 0 7.807459 1.836518 1.264012 83 1 0 7.409643 2.198623 2.071481 84 8 0 5.338752 0.457472 2.495787 85 1 0 4.564980 0.721244 1.956882 86 6 0 6.703598 -2.687575 -1.156232 87 8 0 7.541880 -2.491392 -2.181232 88 8 0 5.744007 -3.422662 -1.222698 89 1 0 8.235052 -1.869885 -1.862631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1345874 0.0223434 0.0211560 Leave Link 202 at Sat Mar 29 11:32:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.1173623790 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:32:05 2014, MaxMem= 1048576000 cpu: 0.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 713 720 735 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:32:08 2014, MaxMem= 1048576000 cpu: 21.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:32:08 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.002335 0.004246 -0.001029 Rot= 1.000000 -0.000321 -0.000077 -0.000325 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= -2856.86091800312 Leave Link 401 at Sat Mar 29 11:32:14 2014, MaxMem= 1048576000 cpu: 45.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96079484114 DIIS: error= 2.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96079484114 IErMin= 1 ErrMin= 2.14D-03 ErrMax= 2.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-03 BMatP= 4.36D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.14D-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=1.40D-04 MaxDP=1.86D-02 OVMax= 1.18D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.40D-04 CP: 1.00D+00 E= -2856.96834913893 Delta-E= -0.007554297799 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96834913893 IErMin= 2 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-05 BMatP= 4.36D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.459D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.458D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=2.30D-03 DE=-7.55D-03 OVMax= 2.66D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.73D-05 CP: 1.00D+00 1.06D+00 E= -2856.96836191877 Delta-E= -0.000012779839 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96836191877 IErMin= 2 ErrMin= 2.31D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 9.14D-05 IDIUse=3 WtCom= 3.72D-01 WtEn= 6.28D-01 Coeff-Com: -0.435D-01 0.612D+00 0.432D+00 Coeff-En: 0.000D+00 0.460D+00 0.540D+00 Coeff: -0.162D-01 0.517D+00 0.500D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=1.29D-03 DE=-1.28D-05 OVMax= 2.00D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.58D-06 CP: 1.00D+00 1.08D+00 4.20D-01 E= -2856.96844873912 Delta-E= -0.000086820342 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96844873912 IErMin= 4 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 9.14D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.182D-01 0.202D+00 0.326D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.193D+00 0.807D+00 Coeff: -0.182D-01 0.202D+00 0.326D+00 0.490D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=6.18D-04 DE=-8.68D-05 OVMax= 9.88D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96833810336 Delta-E= 0.000110635758 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96833810336 IErMin= 1 ErrMin= 6.83D-05 ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-06 BMatP= 8.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=6.18D-04 DE= 1.11D-04 OVMax= 6.41D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -2856.96833982214 Delta-E= -0.000001718779 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96833982214 IErMin= 1 ErrMin= 6.83D-05 ErrMax= 7.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 8.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D+00 0.519D+00 Coeff: 0.481D+00 0.519D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=5.21D-04 DE=-1.72D-06 OVMax= 7.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.28D-06 CP: 1.00D+00 9.75D-01 E= -2856.96834288745 Delta-E= -0.000003065314 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96834288745 IErMin= 3 ErrMin= 5.47D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01 0.399D+00 0.588D+00 Coeff: 0.125D-01 0.399D+00 0.588D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.28D-04 DE=-3.07D-06 OVMax= 3.25D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.26D-07 CP: 1.00D+00 9.93D-01 6.18D-01 E= -2856.96834530592 Delta-E= -0.000002418466 Rises=F Damp=F DIIS: error= 8.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96834530592 IErMin= 4 ErrMin= 8.25D-06 ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 3.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02 0.233D+00 0.364D+00 0.408D+00 Coeff: -0.514D-02 0.233D+00 0.364D+00 0.408D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=4.36D-05 DE=-2.42D-06 OVMax= 4.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 9.94D-01 6.19D-01 4.66D-01 E= -2856.96834540601 Delta-E= -0.000000100095 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96834540601 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.117D+00 0.183D+00 0.223D+00 0.480D+00 Coeff: -0.305D-02 0.117D+00 0.183D+00 0.223D+00 0.480D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.18D-08 MaxDP=6.60D-06 DE=-1.00D-07 OVMax= 1.64D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.63D-08 CP: 1.00D+00 9.95D-01 6.19D-01 4.62D-01 7.05D-01 E= -2856.96834540739 Delta-E= -0.000000001373 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96834540739 IErMin= 6 ErrMin= 4.77D-07 ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.399D-01 0.631D-01 0.820D-01 0.299D+00 0.517D+00 Coeff: -0.117D-02 0.399D-01 0.631D-01 0.820D-01 0.299D+00 0.517D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=2.53D-06 DE=-1.37D-09 OVMax= 5.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 9.95D-01 6.19D-01 4.61D-01 7.50D-01 CP: 7.55D-01 E= -2856.96834540753 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96834540753 IErMin= 7 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.929D-03 0.179D-02 0.513D-02 0.838D-01 0.305D+00 Coeff-Com: 0.604D+00 Coeff: -0.106D-03 0.929D-03 0.179D-02 0.513D-02 0.838D-01 0.305D+00 Coeff: 0.604D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.77D-09 MaxDP=6.98D-07 DE=-1.38D-10 OVMax= 1.19D-06 SCF Done: E(RB3LYP) = -2856.96834541 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0087 KE= 2.832462746178D+03 PE=-2.221461181831D+04 EE= 8.764063364342D+03 Leave Link 502 at Sat Mar 29 11:35:16 2014, MaxMem= 1048576000 cpu: 1454.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:35:17 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:35:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:36:13 2014, MaxMem= 1048576000 cpu: 443.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.22350364D+00 4.83434718D-02-2.46984876D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191457 0.000192303 -0.000233623 2 6 0.000053320 -0.000311978 -0.000488707 3 6 0.000477243 0.000007128 0.000011651 4 6 -0.000303584 -0.000068313 -0.000190479 5 6 0.000047020 -0.000160030 -0.000030089 6 1 -0.000196571 -0.000012958 -0.000010463 7 1 0.000121183 -0.000030237 0.000060089 8 1 0.000056599 -0.000023465 -0.000048362 9 1 0.000131004 0.000026729 0.000060178 10 8 0.000058960 -0.000377833 0.000575071 11 8 -0.000417876 0.000066376 0.000275470 12 8 0.000022803 0.000093904 -0.000011292 13 1 0.000294066 0.000170122 0.000173215 14 8 0.000075353 0.000083904 0.000061253 15 1 0.000024899 0.000001210 0.000002734 16 6 0.000858739 0.000601073 0.000735393 17 8 0.000028946 0.000125088 0.000202059 18 8 -0.000337308 -0.000372947 -0.000430576 19 6 0.000056973 -0.000258251 -0.000272551 20 1 -0.000024910 0.000134151 -0.000163688 21 1 -0.000104483 0.000087962 -0.000051990 22 1 0.000032182 0.000024800 0.000148353 23 6 -0.000618368 -0.000346213 0.000336761 24 6 0.000238122 0.000269599 0.000297602 25 6 0.000235840 0.000195472 -0.000213484 26 6 -0.000392783 0.000577321 -0.000717163 27 6 0.000268956 -0.000702419 -0.000157397 28 1 -0.000308823 0.000018237 0.000075130 29 1 -0.000061965 -0.000047798 -0.000008653 30 1 0.000101925 0.000034094 0.000040221 31 1 -0.000221574 -0.000013078 0.000027945 32 1 0.000067309 -0.000094256 0.000065001 33 8 -0.000011315 0.000403351 -0.000435199 34 8 -0.000753415 0.000034068 -0.000218220 35 8 -0.000138497 -0.000051646 0.000204062 36 1 -0.000098139 0.000129195 -0.000070999 37 8 -0.000300574 0.000091670 0.000645888 38 1 0.000546652 -0.000344437 -0.000013136 39 6 0.000008150 -0.000221607 0.000283626 40 8 0.000027760 -0.000137540 -0.000211140 41 8 -0.000067996 0.000250204 -0.000153830 42 6 0.000014989 0.000128179 0.000008831 43 1 0.000091906 -0.000047639 -0.000016493 44 1 -0.000060604 -0.000037435 0.000064889 45 1 -0.000041766 0.000003463 -0.000057043 46 6 -0.000133190 -0.000025858 -0.000583650 47 6 0.000203735 0.000390475 0.000265684 48 6 0.000234598 0.000200155 0.000207075 49 6 -0.000289214 -0.000458162 0.000693089 50 6 0.000288582 0.000097966 -0.000541332 51 1 0.000136656 0.000080398 0.000144350 52 1 -0.000044791 -0.000029396 -0.000087273 53 1 0.000132631 0.000272024 -0.000085448 54 1 0.000050034 0.000041434 0.000180312 55 1 0.000018043 0.000031354 -0.000095848 56 8 0.000225863 -0.000251606 0.000604337 57 8 -0.000049033 -0.000393337 -0.000160082 58 8 0.000089090 -0.000046352 -0.000163643 59 1 0.000514277 0.000038945 -0.000087301 60 8 -0.000068382 -0.000264349 0.000099045 61 1 -0.000125797 0.000047330 -0.000129197 62 6 0.000264866 0.000337866 -0.000002688 63 8 -0.000107073 -0.000249720 -0.000008860 64 8 0.000005532 -0.000208983 -0.000025092 65 6 0.000095506 0.000153555 -0.000010794 66 1 -0.000062542 -0.000049555 0.000091359 67 1 0.000069112 -0.000040429 0.000015532 68 1 -0.000040342 -0.000029588 -0.000124303 69 6 -0.000190434 0.000326897 -0.000306793 70 6 -0.000131854 -0.000990699 -0.000376583 71 6 -0.000411512 0.000523600 -0.000205569 72 6 0.000479192 0.000221142 -0.000013246 73 6 -0.000500206 0.000593364 0.000087485 74 1 0.000116362 0.000054669 -0.000119609 75 1 0.000181248 -0.000252278 0.000182504 76 1 -0.000028645 -0.000233080 -0.000010667 77 1 -0.000008091 0.000033956 -0.000031980 78 1 0.000415641 -0.000105538 -0.000275573 79 8 -0.000155274 -0.000319400 0.000193925 80 8 -0.000127858 0.000298169 -0.000520020 81 1 0.000255853 -0.000317806 0.000266647 82 8 -0.000448604 0.000122000 0.000537816 83 1 -0.000089750 -0.000143774 0.000138129 84 8 -0.000033947 0.000057383 0.000242208 85 1 0.000237675 0.000369104 -0.000137138 86 6 -0.000561092 -0.000221246 0.000138487 87 8 0.000550747 -0.000057368 0.000428855 88 8 0.000362568 -0.000129092 -0.000243580 89 1 -0.000609071 0.000436306 -0.000321415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990699 RMS 0.000270007 Leave Link 716 at Sat Mar 29 11:36:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148611 RMS 0.000269207 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 = .26921D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -2.21D-04 DEPred=-3.24D-04 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 2.8798D+00 9.4476D-01 Trust test= 6.82D-01 RLast= 3.15D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 ITU= 1 0 -1 0 0 1 0 Eigenvalues --- 0.00080 0.00206 0.00345 0.00364 0.00433 Eigenvalues --- 0.00477 0.00506 0.00524 0.00578 0.00668 Eigenvalues --- 0.00682 0.00715 0.00947 0.01116 0.01229 Eigenvalues --- 0.01262 0.01289 0.01297 0.01363 0.01376 Eigenvalues --- 0.01422 0.01452 0.01463 0.01485 0.01514 Eigenvalues --- 0.01536 0.01556 0.01561 0.01593 0.01725 Eigenvalues --- 0.01817 0.01864 0.02081 0.02165 0.02203 Eigenvalues --- 0.02297 0.02377 0.02513 0.02823 0.02985 Eigenvalues --- 0.03087 0.03127 0.03574 0.03698 0.03727 Eigenvalues --- 0.03851 0.04224 0.04249 0.04344 0.04401 Eigenvalues --- 0.04499 0.04598 0.04629 0.04691 0.04766 Eigenvalues --- 0.04805 0.04850 0.04896 0.04912 0.04974 Eigenvalues --- 0.05023 0.05040 0.05177 0.05210 0.05311 Eigenvalues --- 0.05351 0.05471 0.05551 0.05760 0.05791 Eigenvalues --- 0.05804 0.05922 0.06032 0.06186 0.06241 Eigenvalues --- 0.06456 0.06551 0.06649 0.06703 0.06817 Eigenvalues --- 0.06833 0.06865 0.06962 0.07068 0.07130 Eigenvalues --- 0.07153 0.07399 0.07487 0.07666 0.07802 Eigenvalues --- 0.08181 0.08374 0.08560 0.08936 0.09278 Eigenvalues --- 0.09522 0.09752 0.10057 0.10240 0.10243 Eigenvalues --- 0.10396 0.10686 0.10696 0.10721 0.10784 Eigenvalues --- 0.11379 0.11602 0.12352 0.12410 0.13247 Eigenvalues --- 0.14084 0.15256 0.15393 0.15635 0.15705 Eigenvalues --- 0.15889 0.15939 0.15962 0.15980 0.15994 Eigenvalues --- 0.15997 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16016 0.16024 0.16037 0.16040 0.16099 Eigenvalues --- 0.16226 0.16248 0.16352 0.16656 0.16741 Eigenvalues --- 0.17129 0.17320 0.17387 0.17878 0.18532 Eigenvalues --- 0.19075 0.19182 0.19583 0.19922 0.20280 Eigenvalues --- 0.20512 0.20798 0.21080 0.21482 0.21733 Eigenvalues --- 0.22470 0.23240 0.23850 0.24047 0.24878 Eigenvalues --- 0.24911 0.24983 0.25005 0.25043 0.25065 Eigenvalues --- 0.25108 0.25309 0.25397 0.25620 0.25997 Eigenvalues --- 0.26123 0.26200 0.26649 0.26940 0.27005 Eigenvalues --- 0.27215 0.27442 0.27533 0.27743 0.27908 Eigenvalues --- 0.27955 0.28258 0.28578 0.28981 0.30081 Eigenvalues --- 0.30172 0.30450 0.30495 0.30524 0.30559 Eigenvalues --- 0.30594 0.30644 0.30710 0.30775 0.30810 Eigenvalues --- 0.30875 0.30906 0.31027 0.31063 0.31114 Eigenvalues --- 0.31132 0.31164 0.31233 0.31376 0.31594 Eigenvalues --- 0.31634 0.31723 0.31780 0.31856 0.31935 Eigenvalues --- 0.31940 0.31947 0.31994 0.32058 0.32600 Eigenvalues --- 0.33506 0.33665 0.33925 0.37085 0.38268 Eigenvalues --- 0.38285 0.39157 0.40678 0.40765 0.40849 Eigenvalues --- 0.40929 0.41185 0.41366 0.41468 0.41547 Eigenvalues --- 0.41785 0.42200 0.42527 0.42653 0.42991 Eigenvalues --- 0.43052 0.43289 0.43639 0.43763 0.44209 Eigenvalues --- 0.44723 0.45821 0.46297 0.47017 0.49108 Eigenvalues --- 0.51062 0.51957 0.52274 0.52832 0.53108 Eigenvalues --- 0.53188 0.53313 0.53442 0.53742 0.53777 Eigenvalues --- 0.53871 0.54133 0.54366 0.54446 0.54775 Eigenvalues --- 0.69353 0.73593 0.87843 0.89978 0.90140 Eigenvalues --- 0.90339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-8.71316142D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.22D-04 SmlDif= 1.00D-05 RMS Error= 0.9410295041D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.84594 0.24853 -0.06634 -0.04759 0.01946 Iteration 1 RMS(Cart)= 0.04615226 RMS(Int)= 0.00046016 Iteration 2 RMS(Cart)= 0.00103742 RMS(Int)= 0.00004212 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00004211 ITry= 1 IFail=0 DXMaxC= 1.91D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53465 0.00002 0.00007 -0.00015 -0.00008 2.53458 R2 2.58229 -0.00040 -0.00002 -0.00122 -0.00123 2.58106 R3 2.84827 -0.00007 -0.00006 0.00100 0.00094 2.84922 R4 2.90672 -0.00019 -0.00019 -0.00026 -0.00046 2.90627 R5 2.07360 -0.00010 -0.00014 0.00025 0.00011 2.07371 R6 2.69080 0.00018 -0.00013 0.00121 0.00106 2.69186 R7 2.67799 -0.00116 -0.00003 -0.00268 -0.00271 2.67528 R8 2.89827 0.00008 -0.00055 0.00116 0.00061 2.89889 R9 2.07837 -0.00002 -0.00024 0.00097 0.00074 2.07911 R10 2.66394 0.00039 0.00014 -0.00010 0.00004 2.66398 R11 2.83898 0.00015 0.00000 -0.00046 -0.00044 2.83854 R12 2.07624 -0.00008 -0.00017 0.00045 0.00028 2.07652 R13 2.71718 -0.00013 0.00032 -0.00086 -0.00054 2.71664 R14 2.04971 -0.00007 -0.00002 -0.00023 -0.00025 2.04946 R15 2.71871 -0.00074 -0.00026 -0.00179 -0.00205 2.71665 R16 1.84997 0.00024 -0.00013 0.00052 0.00040 1.85037 R17 1.83327 -0.00002 0.00003 -0.00013 -0.00010 1.83317 R18 2.54571 -0.00014 0.00006 -0.00046 -0.00040 2.54531 R19 2.28793 -0.00021 -0.00008 -0.00004 -0.00012 2.28781 R20 2.72385 0.00020 -0.00020 0.00144 0.00123 2.72509 R21 2.06379 -0.00020 -0.00001 -0.00037 -0.00039 2.06340 R22 2.06766 0.00009 0.00002 0.00000 0.00002 2.06768 R23 2.05952 0.00000 -0.00006 0.00009 0.00004 2.05955 R24 2.91008 -0.00075 0.00032 -0.00179 -0.00147 2.90861 R25 2.06744 -0.00009 -0.00001 -0.00006 -0.00007 2.06737 R26 2.69877 0.00062 0.00017 0.00239 0.00257 2.70133 R27 2.87492 0.00008 0.00009 -0.00021 -0.00012 2.87480 R28 2.92628 0.00014 0.00012 0.00045 0.00056 2.92684 R29 2.06778 -0.00009 -0.00018 0.00057 0.00039 2.06817 R30 2.66271 0.00033 0.00020 0.00154 0.00174 2.66445 R31 2.68289 -0.00019 0.00002 -0.00186 -0.00184 2.68104 R32 2.89542 -0.00003 0.00013 -0.00070 -0.00056 2.89486 R33 2.07673 -0.00006 -0.00001 -0.00053 -0.00054 2.07619 R34 2.68319 0.00008 -0.00011 0.00047 0.00036 2.68355 R35 2.95703 0.00044 0.00015 0.00147 0.00162 2.95865 R36 2.06574 -0.00001 -0.00023 0.00057 0.00035 2.06609 R37 2.70964 -0.00072 0.00025 -0.00252 -0.00227 2.70736 R38 2.05469 0.00012 0.00003 0.00009 0.00011 2.05481 R39 2.70162 0.00061 0.00008 0.00044 0.00052 2.70214 R40 1.83605 -0.00012 0.00018 -0.00170 -0.00151 1.83453 R41 1.84254 0.00019 -0.00004 -0.00063 -0.00067 1.84187 R42 2.52813 0.00023 0.00004 0.00130 0.00133 2.52947 R43 2.29357 -0.00019 -0.00008 -0.00030 -0.00038 2.29319 R44 2.72116 -0.00005 0.00014 -0.00034 -0.00020 2.72096 R45 2.06529 -0.00008 -0.00007 0.00013 0.00006 2.06535 R46 2.05971 -0.00007 -0.00008 0.00019 0.00010 2.05981 R47 2.06524 -0.00006 -0.00008 0.00008 0.00001 2.06525 R48 2.90672 0.00043 0.00002 -0.00011 -0.00009 2.90663 R49 2.07307 -0.00004 0.00009 -0.00071 -0.00062 2.07244 R50 2.70845 0.00044 -0.00027 0.00129 0.00102 2.70947 R51 2.87443 -0.00009 -0.00004 0.00084 0.00079 2.87522 R52 2.93739 -0.00046 0.00033 -0.00382 -0.00349 2.93390 R53 2.06533 -0.00010 -0.00011 0.00055 0.00044 2.06577 R54 2.70525 -0.00025 0.00007 -0.00190 -0.00183 2.70341 R55 2.65441 -0.00054 -0.00022 0.00070 0.00047 2.65488 R56 2.90174 0.00017 -0.00014 0.00042 0.00027 2.90201 R57 2.07469 0.00001 -0.00001 -0.00011 -0.00012 2.07457 R58 2.67121 0.00045 -0.00033 0.00285 0.00252 2.67372 R59 2.95620 0.00030 -0.00090 0.00627 0.00537 2.96157 R60 2.06290 -0.00014 -0.00011 0.00023 0.00012 2.06302 R61 2.69214 0.00009 0.00039 -0.00245 -0.00206 2.69008 R62 2.06653 -0.00018 -0.00022 0.00015 -0.00007 2.06645 R63 2.70285 -0.00078 -0.00002 -0.00115 -0.00118 2.70167 R64 1.84063 0.00043 0.00008 0.00005 0.00013 1.84075 R65 1.83290 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-0.00067 -0.00379 -0.01022 -0.01401 -3.13866 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.190939 0.001800 NO RMS Displacement 0.046205 0.001200 NO Predicted change in Energy=-2.218264D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:36:13 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 -7.462055 0.069354 0.982587 2 6 0 -5.950712 0.142305 -0.852957 3 6 0 -6.655415 1.428553 -1.315766 4 6 0 -8.162130 1.272018 -1.073817 5 6 0 -8.418986 0.710555 0.295512 6 1 0 -6.494459 1.511463 -2.400983 7 1 0 -8.613234 2.270533 -1.157150 8 1 0 -9.382936 0.847022 0.773400 9 1 0 -6.340167 -0.691910 -1.450120 10 8 0 -6.192729 -0.137469 0.522643 11 8 0 -4.551758 0.145049 -1.070032 12 8 0 -6.219050 2.579434 -0.628482 13 1 0 -5.353230 2.827555 -1.012634 14 8 0 -8.650874 0.416476 -2.120634 15 1 0 -9.515499 0.075341 -1.842990 16 6 0 -7.716430 -0.444744 2.376960 17 8 0 -7.065540 -1.540652 2.812294 18 8 0 -8.504498 0.115297 3.105649 19 6 0 -6.463817 -2.511526 1.932035 20 1 0 -6.471708 -3.444381 2.499462 21 1 0 -7.054795 -2.640176 1.020223 22 1 0 -5.441997 -2.237747 1.669851 23 6 0 -2.380728 -0.347199 -0.208669 24 6 0 -0.916602 1.409108 -0.810850 25 6 0 -1.777463 2.266665 0.149539 26 6 0 -3.264037 2.028846 -0.133729 27 6 0 -3.642379 0.513900 -0.019484 28 1 0 -1.825997 -0.378266 0.733752 29 1 0 -1.548936 3.324760 -0.038321 30 1 0 -3.849451 2.603183 0.589311 31 1 0 -4.086228 0.305613 0.951062 32 1 0 -0.699148 1.955952 -1.733589 33 8 0 -1.564832 0.229572 -1.230957 34 8 0 0.297770 1.141200 -0.127936 35 8 0 -1.560341 1.940529 1.514493 36 1 0 -0.602606 1.820561 1.618364 37 8 0 -3.567928 2.538884 -1.437596 38 1 0 -3.681821 1.757977 -2.009613 39 6 0 -2.734531 -1.791925 -0.527846 40 8 0 -2.153735 -2.253933 -1.641804 41 8 0 -3.462681 -2.446961 0.188613 42 6 0 -2.446741 -3.627656 -1.958447 43 1 0 -3.521499 -3.764063 -2.102669 44 1 0 -1.904600 -3.833053 -2.881486 45 1 0 -2.106126 -4.284509 -1.154137 46 6 0 2.664984 0.971224 -0.484766 47 6 0 3.506188 -1.037548 0.440875 48 6 0 2.602659 -1.732984 -0.612892 49 6 0 1.204289 -1.098691 -0.589543 50 6 0 1.280943 0.437290 -0.891174 51 1 0 3.368110 0.742644 -1.294761 52 1 0 2.507462 -2.786515 -0.319275 53 1 0 0.575431 -1.585065 -1.337737 54 1 0 1.122203 0.623261 -1.957009 55 1 0 3.436131 -1.545475 1.406326 56 8 0 3.089886 0.304171 0.711165 57 8 0 4.828500 -1.051868 -0.033495 58 8 0 3.118634 -1.622010 -1.925646 59 1 0 3.963214 -2.107229 -1.935086 60 8 0 0.609182 -1.361738 0.676588 61 1 0 0.764774 -0.585121 1.236181 62 6 0 2.666755 2.483938 -0.321482 63 8 0 3.325157 2.895813 0.775078 64 8 0 2.159209 3.221884 -1.136010 65 6 0 3.384389 4.326254 0.953511 66 1 0 3.919957 4.790451 0.121729 67 1 0 2.376182 4.743390 1.008159 68 1 0 3.917296 4.478800 1.891842 69 6 0 7.075072 -1.936502 0.170021 70 6 0 7.564166 0.305973 -0.585938 71 6 0 6.847323 0.991163 0.594835 72 6 0 6.328990 -0.037390 1.616510 73 6 0 5.864773 -1.321043 0.913932 74 1 0 7.561704 -2.649243 0.845961 75 1 0 5.995561 1.561728 0.198251 76 1 0 7.178729 -0.306583 2.254921 77 1 0 5.493436 -2.036461 1.656608 78 1 0 6.852110 0.118297 -1.398127 79 8 0 8.091502 -0.980948 -0.147672 80 8 0 8.605281 1.044203 -1.091125 81 1 0 8.996984 1.529230 -0.341052 82 8 0 7.782299 1.873003 1.204331 83 1 0 7.387418 2.187750 2.033466 84 8 0 5.365115 0.537425 2.477186 85 1 0 4.594921 0.806664 1.935474 86 6 0 6.673534 -2.725989 -1.098296 87 8 0 7.511398 -2.537165 -2.125759 88 8 0 5.714274 -3.461446 -1.158136 89 1 0 8.198243 -1.903149 -1.818548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1340866 0.0224043 0.0211911 Leave Link 202 at Sat Mar 29 11:36:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7763.1145269540 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:36:13 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= 1.02D-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= 703 718 720 729 737 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:36:16 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:36:16 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000671 -0.002615 0.004830 Rot= 1.000000 0.000675 0.000002 -0.000066 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86032457361 Leave Link 401 at Sat Mar 29 11:36:22 2014, MaxMem= 1048576000 cpu: 45.7 (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= -2856.95887323344 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95887323344 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-03 BMatP= 5.23D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.353 Goal= None Shift= 0.000 GapD= 1.353 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.53D-04 MaxDP=8.89D-03 OVMax= 1.30D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -2856.96817414487 Delta-E= -0.009300911437 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96817414487 IErMin= 2 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-05 BMatP= 5.23D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-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= 0.201 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=2.54D-03 DE=-9.30D-03 OVMax= 2.10D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.53D-05 CP: 1.00D+00 1.07D+00 E= -2856.96819676441 Delta-E= -0.000022619539 Rises=F Damp=F DIIS: error= 3.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96819676441 IErMin= 2 ErrMin= 2.09D-04 ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 9.59D-05 IDIUse=3 WtCom= 3.49D-01 WtEn= 6.51D-01 Coeff-Com: -0.438D-01 0.607D+00 0.437D+00 Coeff-En: 0.000D+00 0.426D+00 0.574D+00 Coeff: -0.153D-01 0.489D+00 0.526D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=2.04D-03 DE=-2.26D-05 OVMax= 1.61D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.87D-06 CP: 1.00D+00 1.08D+00 4.22D-01 E= -2856.96827953495 Delta-E= -0.000082770535 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96827953495 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 9.59D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.168D-01 0.196D+00 0.334D+00 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.192D+00 0.808D+00 Coeff: -0.168D-01 0.196D+00 0.334D+00 0.487D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.94D-06 MaxDP=7.03D-04 DE=-8.28D-05 OVMax= 8.29D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96837068371 Delta-E= -0.000091148768 Rises=F Damp=F DIIS: error= 6.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96837068371 IErMin= 1 ErrMin= 6.78D-05 ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-06 BMatP= 8.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.94D-06 MaxDP=7.03D-04 DE=-9.11D-05 OVMax= 7.25D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.96837084449 Delta-E= -0.000000160773 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96837084449 IErMin= 1 ErrMin= 6.78D-05 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 8.81D-06 IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01 Coeff-Com: 0.522D+00 0.478D+00 Coeff-En: 0.493D+00 0.507D+00 Coeff: 0.507D+00 0.493D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=6.75D-04 DE=-1.61D-07 OVMax= 8.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.75D-06 CP: 1.00D+00 9.69D-01 E= -2856.96837555099 Delta-E= -0.000004706499 Rises=F Damp=F DIIS: error= 7.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96837555099 IErMin= 1 ErrMin= 6.78D-05 ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 8.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-01 0.379D+00 0.609D+00 Coeff: 0.112D-01 0.379D+00 0.609D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.78D-04 DE=-4.71D-06 OVMax= 3.41D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.58D-07 CP: 1.00D+00 9.90D-01 6.24D-01 E= -2856.96837835478 Delta-E= -0.000002803796 Rises=F Damp=F DIIS: error= 7.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96837835478 IErMin= 4 ErrMin= 7.58D-06 ErrMax= 7.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02 0.214D+00 0.363D+00 0.428D+00 Coeff: -0.522D-02 0.214D+00 0.363D+00 0.428D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=3.71D-05 DE=-2.80D-06 OVMax= 3.71D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 9.91D-01 6.31D-01 4.88D-01 E= -2856.96837843912 Delta-E= -0.000000084341 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96837843912 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.103D+00 0.174D+00 0.222D+00 0.504D+00 Coeff: -0.286D-02 0.103D+00 0.174D+00 0.222D+00 0.504D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=6.51D-06 DE=-8.43D-08 OVMax= 1.61D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.79D-08 CP: 1.00D+00 9.91D-01 6.31D-01 4.86D-01 7.76D-01 E= -2856.96837844013 Delta-E= -0.000000001008 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96837844013 IErMin= 6 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-03 0.262D-01 0.448D-01 0.621D-01 0.283D+00 0.584D+00 Coeff: -0.842D-03 0.262D-01 0.448D-01 0.621D-01 0.283D+00 0.584D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=3.03D-06 DE=-1.01D-09 OVMax= 7.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 9.91D-01 6.31D-01 4.87D-01 8.23D-01 CP: 7.48D-01 E= -2856.96837843995 Delta-E= 0.000000000182 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96837844013 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.100D-02 0.182D-02 0.562D-02 0.105D+00 0.375D+00 Coeff-Com: 0.512D+00 Coeff: -0.103D-03 0.100D-02 0.182D-02 0.562D-02 0.105D+00 0.375D+00 Coeff: 0.512D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.62D-09 MaxDP=8.87D-07 DE= 1.82D-10 OVMax= 2.43D-06 SCF Done: E(RB3LYP) = -2856.96837844 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0086 KE= 2.832473593998D+03 PE=-2.221852721353D+04 EE= 8.765970714142D+03 Leave Link 502 at Sat Mar 29 11:39:43 2014, MaxMem= 1048576000 cpu: 1602.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:39:43 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:39:43 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:40:42 2014, MaxMem= 1048576000 cpu: 470.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.23752076D+00 5.87875489D-02-2.70186760D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165070 0.000774917 0.000452068 2 6 -0.000488456 -0.000038107 -0.000035979 3 6 0.000125983 0.000357514 -0.000390862 4 6 -0.000314813 0.000293343 -0.000359273 5 6 0.000268633 -0.000110897 0.000090052 6 1 -0.000181510 -0.000119414 0.000224807 7 1 0.000234934 -0.000047008 0.000201484 8 1 -0.000006644 -0.000104180 -0.000056926 9 1 0.000189375 0.000026323 0.000146152 10 8 -0.000083375 -0.000184922 0.000172884 11 8 0.000028989 -0.000453641 -0.000139372 12 8 -0.000430853 -0.000164869 0.000364424 13 1 -0.000055762 0.000264766 -0.000348640 14 8 0.000197302 -0.000256154 -0.000023512 15 1 -0.000017182 -0.000062385 0.000002188 16 6 -0.001627028 -0.001139733 -0.000876268 17 8 0.000696156 0.000260680 0.000360511 18 8 0.000505446 0.000414758 0.000218037 19 6 0.000090193 0.000126040 -0.000216736 20 1 -0.000012019 0.000055350 -0.000046333 21 1 -0.000095890 0.000048513 0.000043416 22 1 -0.000023878 -0.000053412 0.000170010 23 6 0.000066159 -0.000389654 0.000431333 24 6 -0.000525760 0.000386660 -0.000181530 25 6 0.000698764 0.000331192 0.000193110 26 6 0.000459919 -0.000214499 0.000321406 27 6 0.000198395 0.000087490 0.000423955 28 1 -0.000412172 0.000337680 0.000116093 29 1 0.000153857 0.000073117 -0.000171369 30 1 0.000019274 -0.000224614 -0.000306550 31 1 0.000148892 -0.000044440 -0.000033230 32 1 0.000053131 -0.000077090 0.000259956 33 8 0.000082758 0.000142027 0.000016859 34 8 -0.000557516 0.000093086 0.000000810 35 8 -0.000920595 -0.000561199 0.000089401 36 1 0.000610797 0.000390493 -0.000167992 37 8 -0.000047085 0.000119258 0.000351895 38 1 -0.000101059 0.000165801 -0.000479542 39 6 -0.001199699 0.000420520 -0.001162511 40 8 0.000160180 -0.000330403 0.000537603 41 8 0.000733266 -0.000096472 0.000160600 42 6 0.000052698 -0.000064971 -0.000146252 43 1 0.000085325 0.000063281 0.000038626 44 1 -0.000044845 -0.000025344 0.000100384 45 1 -0.000042936 -0.000003543 -0.000066514 46 6 0.000004975 -0.000577696 -0.000285581 47 6 -0.000242990 -0.000166461 0.000816831 48 6 0.000239255 -0.000220927 -0.000992623 49 6 0.000399402 0.000221016 -0.000427091 50 6 0.000252801 -0.000893956 -0.000453605 51 1 0.000067389 -0.000133105 -0.000357875 52 1 -0.000190022 -0.000021887 0.000063027 53 1 0.000102736 0.000590039 -0.000324796 54 1 0.000274149 -0.000243506 0.000245258 55 1 0.000051728 0.000375219 -0.000005353 56 8 0.000979007 0.000420378 0.000276820 57 8 0.000451197 0.000204322 -0.000023270 58 8 -0.000490468 0.000447688 0.000221906 59 1 0.000163819 0.000029009 0.000012109 60 8 0.000133818 -0.000329163 0.000648778 61 1 -0.000247470 -0.000017460 0.000135350 62 6 -0.000658928 0.000187549 0.000151817 63 8 0.000348870 -0.000272047 0.000092908 64 8 0.000436915 -0.000235984 -0.000072481 65 6 0.000074768 0.000216272 -0.000032351 66 1 -0.000055571 -0.000041935 0.000081055 67 1 0.000063908 -0.000076777 0.000016664 68 1 -0.000039402 -0.000056534 -0.000110725 69 6 0.000486497 -0.000402831 0.000119626 70 6 0.000149858 -0.000169249 -0.000015998 71 6 -0.000743358 0.000469755 0.000433312 72 6 0.000707955 -0.000036223 -0.000015320 73 6 -0.000512495 0.000259722 -0.000065612 74 1 -0.000189187 -0.000038534 -0.000109707 75 1 0.000042090 -0.000043717 0.000098872 76 1 -0.000141905 0.000049996 -0.000042281 77 1 0.000113619 0.000068133 0.000053069 78 1 0.000132462 0.000032091 -0.000218113 79 8 -0.000387975 0.000241795 -0.000199685 80 8 -0.000312373 -0.000092919 -0.000585483 81 1 -0.000109745 0.000087993 0.000432894 82 8 0.000453455 0.000177513 0.000220884 83 1 -0.000185410 -0.000213926 -0.000011693 84 8 -0.000195512 0.000136493 -0.000354393 85 1 -0.000227619 -0.000302883 0.000267765 86 6 0.000033591 0.000928672 -0.000291118 87 8 -0.000317795 -0.000063631 -0.000189517 88 8 0.000141254 -0.000083474 0.000141189 89 1 0.000106288 -0.000874687 0.000375870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627028 RMS 0.000349588 Leave Link 716 at Sat Mar 29 11:40:43 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 0.001834089 RMS 0.000311637 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 = .31164D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -3.30D-05 DEPred=-2.22D-04 R= 1.49D-01 Trust test= 1.49D-01 RLast= 3.41D-01 DXMaxT set to 1.71D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 ITU= 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00075 0.00214 0.00352 0.00388 0.00432 Eigenvalues --- 0.00481 0.00511 0.00525 0.00593 0.00671 Eigenvalues --- 0.00677 0.00775 0.00941 0.01115 0.01196 Eigenvalues --- 0.01247 0.01282 0.01296 0.01360 0.01370 Eigenvalues --- 0.01417 0.01462 0.01473 0.01507 0.01521 Eigenvalues --- 0.01543 0.01551 0.01576 0.01623 0.01722 Eigenvalues --- 0.01809 0.01869 0.02092 0.02165 0.02203 Eigenvalues --- 0.02296 0.02377 0.02514 0.02857 0.03027 Eigenvalues --- 0.03086 0.03292 0.03652 0.03700 0.03815 Eigenvalues --- 0.03832 0.04243 0.04253 0.04398 0.04415 Eigenvalues --- 0.04527 0.04588 0.04637 0.04747 0.04783 Eigenvalues --- 0.04828 0.04864 0.04895 0.04937 0.04998 Eigenvalues --- 0.05030 0.05154 0.05202 0.05305 0.05320 Eigenvalues --- 0.05453 0.05540 0.05665 0.05759 0.05776 Eigenvalues --- 0.05871 0.05977 0.06118 0.06181 0.06231 Eigenvalues --- 0.06504 0.06569 0.06675 0.06723 0.06828 Eigenvalues --- 0.06832 0.06873 0.06968 0.07054 0.07099 Eigenvalues --- 0.07127 0.07414 0.07495 0.07666 0.07803 Eigenvalues --- 0.08259 0.08394 0.08527 0.08947 0.09300 Eigenvalues --- 0.09489 0.09698 0.10067 0.10236 0.10244 Eigenvalues --- 0.10406 0.10687 0.10694 0.10724 0.10795 Eigenvalues --- 0.11397 0.11656 0.12351 0.12427 0.13189 Eigenvalues --- 0.14095 0.15306 0.15478 0.15675 0.15746 Eigenvalues --- 0.15906 0.15918 0.15961 0.15990 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16023 0.16028 0.16038 0.16057 0.16100 Eigenvalues --- 0.16235 0.16325 0.16407 0.16734 0.16872 Eigenvalues --- 0.17117 0.17330 0.17420 0.17953 0.18723 Eigenvalues --- 0.19150 0.19173 0.19592 0.20066 0.20285 Eigenvalues --- 0.20553 0.20655 0.21439 0.21510 0.21736 Eigenvalues --- 0.22426 0.23146 0.23863 0.24140 0.24887 Eigenvalues --- 0.24913 0.24977 0.25014 0.25049 0.25090 Eigenvalues --- 0.25168 0.25321 0.25483 0.25808 0.25973 Eigenvalues --- 0.26140 0.26213 0.26433 0.26967 0.27144 Eigenvalues --- 0.27213 0.27443 0.27554 0.27758 0.27902 Eigenvalues --- 0.27981 0.28254 0.28447 0.29103 0.30071 Eigenvalues --- 0.30205 0.30445 0.30496 0.30527 0.30581 Eigenvalues --- 0.30594 0.30645 0.30709 0.30805 0.30846 Eigenvalues --- 0.30885 0.30911 0.31029 0.31053 0.31120 Eigenvalues --- 0.31132 0.31164 0.31229 0.31376 0.31594 Eigenvalues --- 0.31641 0.31724 0.31780 0.31859 0.31935 Eigenvalues --- 0.31940 0.31947 0.31992 0.32087 0.32595 Eigenvalues --- 0.33533 0.33753 0.33978 0.37088 0.38110 Eigenvalues --- 0.38307 0.38978 0.40649 0.40734 0.40850 Eigenvalues --- 0.40929 0.41179 0.41366 0.41420 0.41557 Eigenvalues --- 0.41719 0.42305 0.42539 0.42655 0.42966 Eigenvalues --- 0.43065 0.43193 0.43564 0.43730 0.44212 Eigenvalues --- 0.44727 0.46035 0.46443 0.47362 0.49110 Eigenvalues --- 0.50971 0.51972 0.52289 0.52836 0.53079 Eigenvalues --- 0.53169 0.53336 0.53446 0.53718 0.53759 Eigenvalues --- 0.53904 0.54148 0.54355 0.54441 0.54775 Eigenvalues --- 0.70362 0.73460 0.87746 0.89975 0.90148 Eigenvalues --- 0.90345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.11225245D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.37D-04 SmlDif= 1.00D-05 RMS Error= 0.8554027236D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.50225 0.38908 0.21284 0.00993 -0.11410 Iteration 1 RMS(Cart)= 0.03361507 RMS(Int)= 0.00017950 Iteration 2 RMS(Cart)= 0.00046807 RMS(Int)= 0.00001351 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001351 ITry= 1 IFail=0 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53458 -0.00034 0.00010 -0.00002 0.00008 2.53466 R2 2.58106 0.00017 0.00057 -0.00049 0.00008 2.58114 R3 2.84922 -0.00015 -0.00048 0.00032 -0.00016 2.84906 R4 2.90627 0.00057 0.00019 -0.00086 -0.00068 2.90559 R5 2.07371 -0.00017 -0.00022 0.00021 -0.00001 2.07369 R6 2.69186 0.00037 -0.00068 0.00105 0.00035 2.69222 R7 2.67528 0.00086 0.00135 -0.00082 0.00054 2.67582 R8 2.89889 -0.00016 -0.00121 0.00084 -0.00037 2.89851 R9 2.07911 -0.00026 -0.00068 0.00031 -0.00037 2.07874 R10 2.66398 -0.00006 0.00030 0.00008 0.00038 2.66436 R11 2.83854 -0.00008 0.00015 0.00035 0.00051 2.83905 R12 2.07652 -0.00015 -0.00037 0.00019 -0.00018 2.07635 R13 2.71664 0.00015 0.00085 -0.00070 0.00015 2.71679 R14 2.04946 -0.00003 0.00008 -0.00006 0.00002 2.04948 R15 2.71665 0.00061 0.00044 -0.00015 0.00029 2.71694 R16 1.85037 0.00016 -0.00047 0.00053 0.00006 1.85043 R17 1.83317 0.00004 0.00010 -0.00009 0.00001 1.83317 R18 2.54531 0.00006 0.00035 0.00023 0.00058 2.54589 R19 2.28781 -0.00001 -0.00001 0.00004 0.00004 2.28784 R20 2.72509 -0.00010 -0.00091 0.00093 0.00002 2.72511 R21 2.06340 -0.00007 0.00022 -0.00028 -0.00006 2.06334 R22 2.06768 0.00001 0.00003 0.00024 0.00027 2.06795 R23 2.05955 -0.00008 -0.00009 0.00005 -0.00004 2.05951 R24 2.90861 -0.00015 0.00139 -0.00269 -0.00130 2.90732 R25 2.06737 -0.00012 0.00023 -0.00005 0.00018 2.06755 R26 2.70133 0.00046 -0.00100 0.00189 0.00088 2.70221 R27 2.87480 0.00021 0.00018 0.00023 0.00041 2.87520 R28 2.92684 -0.00010 -0.00011 -0.00029 -0.00039 2.92644 R29 2.06817 -0.00025 -0.00040 0.00034 -0.00007 2.06810 R30 2.66445 0.00013 -0.00049 0.00021 -0.00028 2.66417 R31 2.68104 0.00048 0.00083 0.00010 0.00093 2.68198 R32 2.89486 0.00032 0.00048 0.00004 0.00051 2.89537 R33 2.07619 0.00013 0.00026 0.00032 0.00058 2.07677 R34 2.68355 -0.00008 -0.00035 0.00027 -0.00008 2.68347 R35 2.95865 0.00015 -0.00059 0.00115 0.00056 2.95921 R36 2.06609 -0.00033 -0.00046 0.00031 -0.00015 2.06594 R37 2.70736 0.00025 0.00142 -0.00148 -0.00007 2.70730 R38 2.05481 -0.00008 0.00005 -0.00002 0.00002 2.05483 R39 2.70214 0.00116 -0.00018 0.00214 0.00196 2.70410 R40 1.83453 0.00054 0.00097 -0.00034 0.00063 1.83516 R41 1.84187 0.00016 0.00023 0.00016 0.00039 1.84226 R42 2.52947 -0.00017 -0.00052 0.00043 -0.00009 2.52938 R43 2.29319 -0.00029 0.00008 -0.00006 0.00001 2.29320 R44 2.72096 0.00004 0.00033 -0.00023 0.00009 2.72105 R45 2.06535 -0.00010 -0.00010 0.00000 -0.00010 2.06526 R46 2.05981 -0.00010 -0.00014 0.00008 -0.00005 2.05976 R47 2.06525 -0.00006 -0.00009 0.00009 0.00000 2.06525 R48 2.90663 0.00035 -0.00004 0.00075 0.00070 2.90733 R49 2.07244 0.00034 0.00044 0.00030 0.00074 2.07318 R50 2.70947 0.00005 -0.00106 0.00097 -0.00007 2.70940 R51 2.87522 -0.00026 -0.00044 -0.00044 -0.00087 2.87435 R52 2.93390 0.00049 0.00200 -0.00054 0.00146 2.93536 R53 2.06577 -0.00018 -0.00030 0.00003 -0.00027 2.06550 R54 2.70341 -0.00079 0.00100 -0.00163 -0.00064 2.70278 R55 2.65488 -0.00050 -0.00042 -0.00046 -0.00087 2.65400 R56 2.90201 -0.00023 -0.00031 0.00032 0.00003 2.90204 R57 2.07457 0.00005 0.00006 0.00031 0.00037 2.07494 R58 2.67372 -0.00030 -0.00164 0.00125 -0.00040 2.67333 R59 2.96157 -0.00071 -0.00390 0.00193 -0.00198 2.95958 R60 2.06302 -0.00010 -0.00005 0.00008 0.00003 2.06305 R61 2.69008 0.00081 0.00152 -0.00007 0.00145 2.69152 R62 2.06645 -0.00032 -0.00030 -0.00021 -0.00051 2.06595 R63 2.70167 -0.00067 0.00054 -0.00198 -0.00144 2.70023 R64 1.84075 0.00013 -0.00007 0.00036 0.00029 1.84105 R65 1.83263 0.00002 0.00016 -0.00024 -0.00009 1.83255 R66 2.53926 0.00016 0.00030 0.00000 0.00030 2.53956 R67 2.28776 -0.00028 -0.00007 0.00003 -0.00004 2.28772 R68 2.72639 0.00004 -0.00009 0.00014 0.00004 2.72643 R69 2.06506 -0.00011 -0.00003 -0.00012 -0.00015 2.06491 R70 2.06445 -0.00009 -0.00005 0.00000 -0.00005 2.06440 R71 2.05948 -0.00012 -0.00003 -0.00007 -0.00010 2.05938 R72 2.92573 -0.00016 -0.00097 0.00063 -0.00035 2.92538 R73 2.07156 -0.00013 0.00001 -0.00001 0.00000 2.07156 R74 2.70379 0.00020 -0.00007 -0.00026 -0.00034 2.70345 R75 2.92337 0.00002 -0.00042 -0.00002 -0.00044 2.92293 R76 2.91384 0.00058 -0.00110 0.00291 0.00182 2.91566 R77 2.07173 0.00007 0.00002 0.00026 0.00028 2.07201 R78 2.75558 0.00040 0.00048 0.00038 0.00085 2.75644 R79 2.59390 -0.00027 -0.00039 0.00005 -0.00035 2.59355 R80 2.90945 -0.00052 0.00128 -0.00245 -0.00116 2.90829 R81 2.07726 -0.00009 0.00058 -0.00068 -0.00009 2.07716 R82 2.68800 0.00024 0.00041 -0.00061 -0.00020 2.68780 R83 2.90113 -0.00037 0.00102 -0.00191 -0.00090 2.90023 R84 2.07189 -0.00015 -0.00037 0.00038 0.00001 2.07190 R85 2.67263 0.00017 -0.00027 0.00065 0.00038 2.67301 R86 2.07120 -0.00005 -0.00007 0.00018 0.00011 2.07131 R87 1.84313 0.00033 0.00005 0.00029 0.00034 1.84347 R88 1.83455 0.00000 -0.00008 0.00022 0.00015 1.83470 R89 1.85072 -0.00005 -0.00013 0.00006 -0.00006 1.85066 R90 2.53065 -0.00041 -0.00053 0.00028 -0.00024 2.53041 R91 2.28700 -0.00007 0.00038 -0.00028 0.00010 2.28711 R92 1.85935 -0.00037 -0.00005 -0.00044 -0.00049 1.85886 A1 2.16873 0.00001 -0.00007 -0.00031 -0.00044 2.16829 A2 2.11342 0.00002 -0.00109 0.00166 0.00060 2.11402 A3 2.00048 -0.00002 0.00127 -0.00127 0.00002 2.00051 A4 1.88537 -0.00031 -0.00067 0.00065 -0.00001 1.88536 A5 1.95737 -0.00013 -0.00136 -0.00084 -0.00226 1.95512 A6 1.98781 0.00092 0.00136 -0.00088 0.00050 1.98831 A7 1.89221 0.00014 0.00015 0.00048 0.00063 1.89284 A8 1.84288 -0.00054 -0.00196 0.00064 -0.00133 1.84155 A9 1.89267 -0.00014 0.00235 0.00011 0.00250 1.89517 A10 1.89363 -0.00018 -0.00232 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1.71832 D103 1.75762 0.00019 0.00343 -0.00690 -0.00347 1.75415 D104 -2.48320 -0.00005 0.00264 -0.00511 -0.00247 -2.48567 D105 -0.37270 -0.00015 0.00182 -0.00524 -0.00342 -0.37612 D106 -0.31059 0.00029 0.00554 -0.00795 -0.00241 -0.31300 D107 1.73178 0.00005 0.00475 -0.00616 -0.00141 1.73037 D108 -2.44091 -0.00005 0.00393 -0.00629 -0.00236 -2.44327 D109 1.85892 0.00010 0.01200 -0.00907 0.00293 1.86185 D110 -0.29354 -0.00014 0.01077 -0.00947 0.00130 -0.29224 D111 -2.38034 0.00002 0.01249 -0.00948 0.00301 -2.37732 D112 2.52206 0.00001 -0.00531 0.00575 0.00046 2.52253 D113 -1.67565 0.00006 -0.00439 0.00585 0.00144 -1.67422 D114 0.44776 0.00006 -0.00467 0.00666 0.00199 0.44974 D115 3.12092 -0.00023 -0.00495 0.00114 -0.00379 3.11712 D116 -0.00278 0.00038 0.00824 0.00008 0.00830 0.00552 D117 1.05135 0.00000 -0.00060 0.00106 0.00046 1.05180 D118 3.13817 0.00000 -0.00055 0.00099 0.00044 3.13861 D119 -1.05680 0.00004 -0.00025 0.00091 0.00066 -1.05615 D120 -2.76829 0.00022 0.00022 -0.01067 -0.01046 -2.77875 D121 1.42087 -0.00036 -0.00231 -0.01249 -0.01481 1.40605 D122 -0.68885 0.00013 0.00169 -0.01144 -0.00976 -0.69861 D123 1.44568 -0.00012 -0.00122 -0.01027 -0.01149 1.43419 D124 -0.64835 -0.00070 -0.00375 -0.01209 -0.01584 -0.66419 D125 -2.75806 -0.00022 0.00025 -0.01103 -0.01078 -2.76885 D126 -0.72456 0.00024 0.00036 -0.01172 -0.01136 -0.73592 D127 -2.81859 -0.00034 -0.00217 -0.01354 -0.01571 -2.83430 D128 1.35488 0.00015 0.00183 -0.01248 -0.01066 1.34422 D129 1.30355 0.00031 0.00039 0.00227 0.00262 1.30617 D130 -0.75260 0.00023 0.00111 0.00162 0.00270 -0.74990 D131 -2.80822 0.00064 -0.00167 0.00569 0.00399 -2.80423 D132 2.37776 0.00033 -0.00826 0.00706 -0.00120 2.37656 D133 -0.80580 -0.00007 -0.01405 0.01090 -0.00316 -0.80896 D134 -1.84686 0.00025 -0.00984 0.00775 -0.00210 -1.84896 D135 1.25276 -0.00015 -0.01563 0.01158 -0.00405 1.24871 D136 0.23582 0.00002 -0.00679 0.00453 -0.00225 0.23357 D137 -2.94775 -0.00038 -0.01258 0.00836 -0.00421 -2.95195 D138 1.57270 0.00000 -0.00617 -0.00666 -0.01284 1.55986 D139 -0.47564 0.00002 -0.00595 -0.00747 -0.01342 -0.48907 D140 -2.60765 -0.00027 -0.00866 -0.00651 -0.01518 -2.62283 D141 -0.45837 -0.00043 -0.00692 -0.00917 -0.01609 -0.47446 D142 -2.50671 -0.00041 -0.00670 -0.00998 -0.01668 -2.52339 D143 1.64447 -0.00070 -0.00941 -0.00902 -0.01844 1.62603 D144 -2.58857 0.00048 -0.00243 -0.00748 -0.00991 -2.59848 D145 1.64627 0.00049 -0.00220 -0.00829 -0.01049 1.63578 D146 -0.48573 0.00020 -0.00492 -0.00733 -0.01225 -0.49799 D147 -0.68258 0.00036 0.00561 0.00910 0.01470 -0.66787 D148 -2.77812 -0.00008 0.00352 0.00620 0.00971 -2.76841 D149 1.42747 0.00036 0.00422 0.00555 0.00976 1.43723 D150 -2.43809 -0.00015 0.00067 -0.00622 -0.00556 -2.44365 D151 -0.31603 0.00042 0.00514 -0.00634 -0.00120 -0.31723 D152 1.69416 -0.00008 0.00346 -0.00559 -0.00211 1.69204 D153 1.02563 0.00039 0.00438 -0.00015 0.00420 1.02982 D154 3.13325 -0.00024 0.00206 -0.00435 -0.00231 3.13094 D155 -1.12657 -0.00011 0.00197 -0.00168 0.00027 -1.12630 D156 3.06436 0.00041 0.00387 0.00161 0.00547 3.06982 D157 -1.11120 -0.00022 0.00154 -0.00258 -0.00104 -1.11225 D158 0.91216 -0.00010 0.00145 0.00009 0.00154 0.91370 D159 -1.12119 0.00050 0.00637 0.00033 0.00669 -1.11450 D160 0.98643 -0.00013 0.00405 -0.00386 0.00018 0.98661 D161 3.00980 -0.00001 0.00395 -0.00119 0.00276 3.01256 D162 1.12182 0.00002 0.00318 -0.00717 -0.00397 1.11785 D163 -3.04590 -0.00006 0.00050 -0.00634 -0.00584 -3.05174 D164 -0.97613 -0.00015 0.00179 -0.00731 -0.00553 -0.98165 D165 -2.52297 -0.00003 -0.00021 0.00810 0.00789 -2.51508 D166 -0.45462 0.00003 0.00070 0.01017 0.01086 -0.44376 D167 1.64341 -0.00022 -0.00260 0.00810 0.00549 1.64890 D168 1.65436 0.00017 0.00010 0.01108 0.01118 1.66554 D169 -2.56048 0.00023 0.00101 0.01316 0.01416 -2.54632 D170 -0.46244 -0.00003 -0.00229 0.01108 0.00878 -0.45366 D171 -0.40478 -0.00004 0.00123 0.00826 0.00950 -0.39529 D172 1.66357 0.00002 0.00214 0.01034 0.01247 1.67604 D173 -2.52158 -0.00023 -0.00116 0.00826 0.00709 -2.51449 D174 1.68003 -0.00008 -0.01436 0.02395 0.00957 1.68961 D175 -0.46219 0.00013 -0.01509 0.02488 0.00981 -0.45238 D176 -2.55030 0.00022 -0.01314 0.02492 0.01177 -2.53853 D177 2.68306 0.00039 0.00316 0.00626 0.00942 2.69248 D178 -1.51451 0.00081 0.00359 0.00508 0.00867 -1.50583 D179 0.60267 0.00051 0.00333 0.00559 0.00892 0.61159 D180 3.11402 -0.00022 -0.00054 -0.00189 -0.00243 3.11159 D181 0.01555 0.00019 0.00543 -0.00580 -0.00037 0.01518 D182 -1.08239 0.00002 -0.00097 0.00241 0.00144 -1.08095 D183 1.02360 0.00005 -0.00098 0.00273 0.00175 1.02535 D184 3.11117 0.00002 -0.00101 0.00262 0.00161 3.11278 D185 -2.56178 0.00001 -0.00957 0.00627 -0.00329 -2.56507 D186 1.60355 0.00008 -0.00801 0.00587 -0.00214 1.60141 D187 -0.48443 0.00017 -0.00908 0.00648 -0.00260 -0.48703 D188 1.70231 -0.00007 -0.01183 0.00693 -0.00489 1.69742 D189 -0.41554 0.00000 -0.01027 0.00653 -0.00374 -0.41928 D190 -2.50352 0.00009 -0.01135 0.00714 -0.00420 -2.50772 D191 -0.50181 -0.00024 -0.00996 0.00525 -0.00472 -0.50652 D192 -2.61966 -0.00017 -0.00841 0.00484 -0.00357 -2.62323 D193 1.57555 -0.00008 -0.00948 0.00545 -0.00403 1.57152 D194 -0.69318 0.00009 0.00924 -0.00631 0.00292 -0.69025 D195 -2.74501 0.00015 0.00849 -0.00637 0.00211 -2.74290 D196 1.53956 -0.00021 0.00631 -0.00444 0.00187 1.54143 D197 2.44215 0.00050 0.00896 0.01201 0.02097 2.46312 D198 -0.72143 0.00014 0.00791 0.00698 0.01489 -0.70654 D199 -1.76874 0.00027 0.00777 0.01241 0.02018 -1.74856 D200 1.35087 -0.00008 0.00671 0.00739 0.01410 1.36497 D201 0.20783 0.00086 0.01066 0.01136 0.02201 0.22984 D202 -2.95575 0.00051 0.00960 0.00633 0.01593 -2.93982 D203 1.60857 0.00009 -0.02307 0.02250 -0.00056 1.60801 D204 -0.48541 0.00015 -0.02499 0.02429 -0.00070 -0.48611 D205 -2.55808 -0.00006 -0.02266 0.02089 -0.00176 -2.55984 D206 -0.45433 0.00008 -0.02136 0.02085 -0.00050 -0.45483 D207 -2.54830 0.00014 -0.02328 0.02264 -0.00064 -2.54894 D208 1.66221 -0.00007 -0.02094 0.01924 -0.00170 1.66051 D209 -2.55947 -0.00011 -0.02153 0.02034 -0.00119 -2.56065 D210 1.62975 -0.00005 -0.02345 0.02213 -0.00133 1.62842 D211 -0.44293 -0.00025 -0.02112 0.01873 -0.00239 -0.44531 D212 1.17291 -0.00008 0.00769 -0.00828 -0.00057 1.17235 D213 -0.91296 -0.00023 0.00970 -0.01126 -0.00155 -0.91451 D214 -2.95082 -0.00016 0.00668 -0.00695 -0.00025 -2.95107 D215 0.57585 0.00004 -0.01604 0.01103 -0.00499 0.57087 D216 2.70842 -0.00003 -0.01605 0.01157 -0.00448 2.70395 D217 -1.54071 -0.00012 -0.01445 0.00890 -0.00557 -1.54628 D218 -0.60884 0.00014 0.02038 -0.02046 -0.00008 -0.60892 D219 1.42422 0.00026 0.02177 -0.02077 0.00101 1.42523 D220 -2.85030 0.00041 0.02207 -0.02010 0.00198 -2.84832 D221 1.47847 -0.00002 0.02145 -0.02081 0.00065 1.47912 D222 -2.77165 0.00010 0.02284 -0.02112 0.00174 -2.76991 D223 -0.76299 0.00024 0.02314 -0.02045 0.00270 -0.76028 D224 -2.69243 -0.00007 0.02404 -0.02352 0.00052 -2.69191 D225 -0.65937 0.00005 0.02544 -0.02383 0.00161 -0.65776 D226 1.34929 0.00020 0.02574 -0.02316 0.00257 1.35187 D227 -2.97370 0.00013 -0.03357 0.07863 0.04502 -2.92867 D228 -0.84595 0.00002 -0.03429 0.07814 0.04388 -0.80207 D229 1.25570 0.00000 -0.03095 0.07447 0.04353 1.29922 D230 -1.02469 0.00037 -0.00253 0.00785 0.00534 -1.01936 D231 1.06540 0.00018 -0.00422 0.00723 0.00304 1.06844 D232 -3.13458 0.00026 -0.00299 0.00721 0.00423 -3.13036 D233 -3.05386 0.00021 -0.00206 0.00559 0.00353 -3.05033 D234 -0.96377 0.00002 -0.00375 0.00497 0.00124 -0.96253 D235 1.11943 0.00010 -0.00253 0.00495 0.00243 1.12186 D236 1.18686 0.00030 -0.00142 0.00404 0.00262 1.18948 D237 -3.00623 0.00011 -0.00311 0.00342 0.00032 -3.00591 D238 -0.92303 0.00019 -0.00189 0.00340 0.00151 -0.92152 D239 1.10431 0.00014 0.00346 -0.00218 0.00129 1.10559 D240 -1.10444 0.00024 0.00326 0.00044 0.00369 -1.10075 D241 3.12319 0.00033 0.00289 -0.00003 0.00287 3.12607 D242 -0.01883 0.00058 0.00332 0.00133 0.00466 -0.01417 D243 -3.13866 0.00093 0.00437 0.00630 0.01067 -3.12799 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.145713 0.001800 NO RMS Displacement 0.033541 0.001200 NO Predicted change in Energy=-1.821357D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:40:43 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.473935 0.098760 0.996847 2 6 0 -5.960168 0.146380 -0.834374 3 6 0 -6.656995 1.431514 -1.310812 4 6 0 -8.165023 1.275191 -1.078346 5 6 0 -8.428673 0.728069 0.295784 6 1 0 -6.488532 1.508036 -2.395158 7 1 0 -8.617740 2.271615 -1.175552 8 1 0 -9.396440 0.865962 0.765502 9 1 0 -6.357513 -0.692353 -1.419887 10 8 0 -6.202166 -0.112327 0.545540 11 8 0 -4.561877 0.134998 -1.057218 12 8 0 -6.225479 2.585133 -0.624641 13 1 0 -5.360120 2.835348 -1.008554 14 8 0 -8.642771 0.405321 -2.118520 15 1 0 -9.506907 0.061989 -1.842048 16 6 0 -7.735844 -0.402752 2.394314 17 8 0 -7.075763 -1.485672 2.848843 18 8 0 -8.527660 0.163972 3.113747 19 6 0 -6.462032 -2.463673 1.984897 20 1 0 -6.470923 -3.390167 2.562574 21 1 0 -7.045070 -2.605041 1.069691 22 1 0 -5.438898 -2.188930 1.729005 23 6 0 -2.386726 -0.364493 -0.212729 24 6 0 -0.917675 1.388813 -0.819058 25 6 0 -1.770052 2.248050 0.147042 26 6 0 -3.258896 2.015551 -0.130125 27 6 0 -3.642594 0.501758 -0.014381 28 1 0 -1.830872 -0.399428 0.729004 29 1 0 -1.537887 3.305809 -0.040035 30 1 0 -3.839775 2.590107 0.596273 31 1 0 -4.079603 0.295039 0.959613 32 1 0 -0.703342 1.936905 -1.741744 33 8 0 -1.571785 0.211821 -1.236689 34 8 0 0.300726 1.116430 -0.144109 35 8 0 -1.549882 1.916302 1.510110 36 1 0 -0.589414 1.816848 1.613526 37 8 0 -3.566835 2.530345 -1.431132 38 1 0 -3.688573 1.751829 -2.005141 39 6 0 -2.749008 -1.806574 -0.535366 40 8 0 -2.161852 -2.274642 -1.643389 41 8 0 -3.479801 -2.458984 0.180808 42 6 0 -2.459401 -3.647569 -1.959467 43 1 0 -3.533591 -3.778250 -2.112572 44 1 0 -1.910534 -3.858158 -2.877314 45 1 0 -2.129474 -4.304539 -1.150808 46 6 0 2.670050 0.957783 -0.508200 47 6 0 3.512738 -1.049405 0.411409 48 6 0 2.624027 -1.734903 -0.662416 49 6 0 1.219189 -1.115062 -0.638222 50 6 0 1.286132 0.424553 -0.917347 51 1 0 3.373647 0.730290 -1.318621 52 1 0 2.537143 -2.795045 -0.390059 53 1 0 0.600730 -1.591595 -1.401290 54 1 0 1.126987 0.622665 -1.980655 55 1 0 3.433073 -1.565113 1.371815 56 8 0 3.093872 0.289948 0.687632 57 8 0 4.839582 -1.054573 -0.048920 58 8 0 3.148718 -1.591163 -1.968292 59 1 0 4.001058 -2.062884 -1.980227 60 8 0 0.616656 -1.406758 0.618949 61 1 0 0.752092 -0.635810 1.191395 62 6 0 2.673912 2.469790 -0.342728 63 8 0 3.330497 2.878126 0.756437 64 8 0 2.171241 3.209410 -1.158730 65 6 0 3.394942 4.308171 0.936416 66 1 0 3.933745 4.771120 0.106135 67 1 0 2.388243 4.729006 0.989978 68 1 0 3.926924 4.457246 1.875768 69 6 0 7.090103 -1.918222 0.170364 70 6 0 7.556740 0.340210 -0.552510 71 6 0 6.820594 1.001302 0.631377 72 6 0 6.306449 -0.047337 1.633640 73 6 0 5.865036 -1.325887 0.908468 74 1 0 7.578123 -2.633291 0.842832 75 1 0 5.965333 1.567094 0.235621 76 1 0 7.152527 -0.315101 2.277500 77 1 0 5.492055 -2.054870 1.637082 78 1 0 6.854927 0.153723 -1.374035 79 8 0 8.096789 -0.946070 -0.126513 80 8 0 8.592079 1.098355 -1.039238 81 1 0 8.967486 1.582061 -0.279801 82 8 0 7.739329 1.885091 1.262126 83 1 0 7.348759 2.150054 2.110574 84 8 0 5.325974 0.504440 2.490964 85 1 0 4.557393 0.769411 1.944933 86 6 0 6.709851 -2.698489 -1.109879 87 8 0 7.568335 -2.509315 -2.119942 88 8 0 5.751449 -3.433130 -1.190885 89 1 0 8.254553 -1.884243 -1.794384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342532 0.0223571 0.0211730 Leave Link 202 at Sat Mar 29 11:40:43 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 7761.4234234440 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:40:43 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= 706 712 719 727 736 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:40:46 2014, MaxMem= 1048576000 cpu: 21.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:40:46 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000036 0.002738 -0.001543 Rot= 1.000000 0.000018 0.000015 -0.000089 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= -2856.86036197506 Leave Link 401 at Sat Mar 29 11:40:52 2014, MaxMem= 1048576000 cpu: 45.3 (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= -2856.96485554479 DIIS: error= 9.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96485554479 IErMin= 1 ErrMin= 9.31D-04 ErrMax= 9.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 2.06D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=9.38D-05 MaxDP=8.92D-03 OVMax= 6.34D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 9.38D-05 CP: 1.00D+00 E= -2856.96845733770 Delta-E= -0.003601792909 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96845733770 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-05 BMatP= 2.06D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.484D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.483D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=1.50D-03 DE=-3.60D-03 OVMax= 2.66D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 1.07D+00 E= -2856.96844448600 Delta-E= 0.000012851699 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96845733770 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-05 BMatP= 4.22D-05 IDIUse=3 WtCom= 3.64D-01 WtEn= 6.36D-01 Coeff-Com: -0.461D-01 0.652D+00 0.394D+00 Coeff-En: 0.000D+00 0.568D+00 0.432D+00 Coeff: -0.168D-01 0.599D+00 0.418D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.52D-03 DE= 1.29D-05 OVMax= 2.41D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.73D-06 CP: 1.00D+00 1.08D+00 4.30D-01 E= -2856.96850322203 Delta-E= -0.000058736030 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96850322203 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-06 BMatP= 4.22D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.194D-01 0.229D+00 0.258D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.720D-01 0.928D+00 Coeff: -0.194D-01 0.229D+00 0.258D+00 0.532D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=5.44D-04 DE=-5.87D-05 OVMax= 8.46D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96853010676 Delta-E= -0.000026884725 Rises=F Damp=F DIIS: error= 7.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96853010676 IErMin= 1 ErrMin= 7.50D-05 ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-06 BMatP= 7.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=5.44D-04 DE=-2.69D-05 OVMax= 5.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.96853455521 Delta-E= -0.000004448450 Rises=F Damp=F DIIS: error= 6.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96853455521 IErMin= 2 ErrMin= 6.53D-05 ErrMax= 6.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 7.54D-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= 0.201 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=5.41D-04 DE=-4.45D-06 OVMax= 8.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 9.93D-01 E= -2856.96853433213 Delta-E= 0.000000223074 Rises=F Damp=F DIIS: error= 7.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96853455521 IErMin= 2 ErrMin= 6.53D-05 ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 3.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02 0.510D+00 0.487D+00 Coeff: 0.302D-02 0.510D+00 0.487D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=3.15D-04 DE= 2.23D-07 OVMax= 4.76D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.47D-07 CP: 1.00D+00 1.01D+00 5.00D-01 E= -2856.96853690014 Delta-E= -0.000002568009 Rises=F Damp=F DIIS: error= 7.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96853690014 IErMin= 4 ErrMin= 7.19D-06 ErrMax= 7.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-08 BMatP= 3.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.310D+00 0.310D+00 0.386D+00 Coeff: -0.557D-02 0.310D+00 0.310D+00 0.386D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=3.09D-05 DE=-2.57D-06 OVMax= 4.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.01D+00 5.04D-01 4.44D-01 E= -2856.96853696980 Delta-E= -0.000000069660 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96853696980 IErMin= 5 ErrMin= 5.98D-07 ErrMax= 5.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 9.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.113D+00 0.114D+00 0.160D+00 0.615D+00 Coeff: -0.235D-02 0.113D+00 0.114D+00 0.160D+00 0.615D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=2.65D-06 DE=-6.97D-08 OVMax= 3.62D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.69D-08 CP: 1.00D+00 1.01D+00 5.05D-01 4.52D-01 8.81D-01 E= -2856.96853697022 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96853697022 IErMin= 6 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 6.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-03 0.242D-01 0.250D-01 0.414D-01 0.346D+00 0.564D+00 Coeff: -0.596D-03 0.242D-01 0.250D-01 0.414D-01 0.346D+00 0.564D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.63D-06 DE=-4.18D-10 OVMax= 2.16D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.01D+00 5.05D-01 4.54D-01 9.12D-01 CP: 7.43D-01 E= -2856.96853697004 Delta-E= 0.000000000184 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96853697022 IErMin= 7 ErrMin= 1.66D-07 ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-04-0.278D-03-0.590D-05 0.416D-02 0.140D+00 0.376D+00 Coeff-Com: 0.480D+00 Coeff: -0.644D-04-0.278D-03-0.590D-05 0.416D-02 0.140D+00 0.376D+00 Coeff: 0.480D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.66D-09 MaxDP=7.63D-07 DE= 1.84D-10 OVMax= 9.92D-07 SCF Done: E(RB3LYP) = -2856.96853697 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0087 KE= 2.832465719402D+03 PE=-2.221516834335D+04 EE= 8.764310663530D+03 Leave Link 502 at Sat Mar 29 11:43:45 2014, MaxMem= 1048576000 cpu: 1383.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:43:46 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:43:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:44:40 2014, MaxMem= 1048576000 cpu: 432.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.20636960D+00 1.36258251D-02-2.45780995D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116378 -0.000072256 0.000129251 2 6 0.000129218 -0.000102181 -0.000221995 3 6 -0.000084412 0.000162198 -0.000091385 4 6 -0.000088964 0.000116808 -0.000177121 5 6 0.000087925 0.000014242 0.000143654 6 1 -0.000077674 -0.000031179 0.000181522 7 1 0.000069037 -0.000075426 0.000088657 8 1 -0.000000688 -0.000050799 -0.000015321 9 1 0.000114319 0.000053337 0.000205816 10 8 0.000104796 0.000083389 -0.000035407 11 8 0.000115618 0.000150350 -0.000012181 12 8 -0.000043574 -0.000087617 -0.000156498 13 1 0.000024330 0.000102249 -0.000014544 14 8 -0.000035303 0.000024281 0.000035556 15 1 -0.000027519 -0.000054762 -0.000012850 16 6 -0.000376189 -0.000032216 -0.000041993 17 8 0.000422570 0.000214776 0.000035165 18 8 0.000036760 -0.000017510 -0.000076396 19 6 -0.000313032 -0.000084407 -0.000159545 20 1 0.000003212 -0.000003885 -0.000026035 21 1 0.000199295 0.000014478 0.000097388 22 1 -0.000062961 -0.000042862 -0.000009080 23 6 0.000183258 -0.000022598 0.000021621 24 6 0.000015826 0.000081713 -0.000183714 25 6 0.000122487 0.000046661 0.000066331 26 6 0.000021497 0.000036214 0.000319715 27 6 -0.000302160 0.000106755 0.000067327 28 1 -0.000072145 0.000106731 -0.000116588 29 1 0.000060104 -0.000105923 -0.000002689 30 1 0.000048110 -0.000078027 -0.000227313 31 1 0.000075136 0.000031813 0.000025091 32 1 -0.000085610 -0.000157989 0.000126289 33 8 -0.000039463 -0.000061524 0.000080263 34 8 -0.000005209 -0.000170474 0.000145833 35 8 -0.000112976 -0.000280840 -0.000048487 36 1 0.000308427 0.000139259 0.000086539 37 8 -0.000297468 -0.000399940 0.000091335 38 1 0.000013660 0.000249287 -0.000255077 39 6 0.000087859 -0.000380233 -0.000381480 40 8 -0.000108315 0.000151977 0.000172796 41 8 0.000135975 0.000141443 0.000127996 42 6 0.000032121 0.000029647 0.000021944 43 1 0.000046623 0.000015962 0.000013426 44 1 -0.000039109 0.000011382 0.000074317 45 1 -0.000020626 0.000034921 -0.000049790 46 6 -0.000213823 0.000471492 -0.000061035 47 6 -0.000310001 0.000079579 0.000213458 48 6 0.000005534 -0.000310545 -0.000037923 49 6 -0.000258911 0.000034746 -0.000149206 50 6 0.000504300 -0.000117291 -0.000020644 51 1 -0.000207192 -0.000061010 -0.000038616 52 1 0.000023197 0.000114616 0.000008066 53 1 -0.000016760 0.000093581 -0.000005451 54 1 0.000043250 -0.000012213 0.000096884 55 1 -0.000034793 -0.000017231 -0.000142927 56 8 -0.000062373 -0.000110832 -0.000138058 57 8 0.000363733 -0.000182318 0.000103936 58 8 -0.000122554 -0.000080659 -0.000032408 59 1 -0.000046091 -0.000005655 0.000147024 60 8 0.000478441 -0.000026941 0.000009971 61 1 -0.000257479 0.000276513 -0.000064941 62 6 -0.000575734 -0.000076247 0.000133353 63 8 0.000127858 -0.000015748 -0.000053561 64 8 0.000257392 0.000012062 0.000086921 65 6 0.000067819 0.000136073 0.000002264 66 1 -0.000037276 -0.000023893 0.000059552 67 1 0.000043188 -0.000041758 0.000013901 68 1 -0.000023319 0.000003515 -0.000098404 69 6 0.000167925 0.000031361 0.000036138 70 6 -0.000201726 -0.000421624 -0.000432309 71 6 -0.000259259 -0.000065875 -0.000237122 72 6 0.000207974 0.000175905 -0.000128115 73 6 -0.000186404 -0.000034192 -0.000105308 74 1 -0.000028954 0.000004144 -0.000054758 75 1 0.000192785 -0.000078852 0.000078770 76 1 -0.000111618 0.000029733 -0.000012965 77 1 0.000089178 0.000014557 -0.000016384 78 1 0.000132445 -0.000006114 -0.000021414 79 8 -0.000178508 0.000048947 0.000080881 80 8 -0.000140830 0.000195293 -0.000181121 81 1 0.000044449 -0.000056675 0.000349171 82 8 0.000442794 0.000246449 0.000391042 83 1 -0.000143774 0.000172398 -0.000109179 84 8 0.000081871 -0.000196884 0.000221674 85 1 -0.000019815 0.000051132 0.000019994 86 6 -0.000088317 -0.000087208 0.000027248 87 8 0.000092915 0.000013457 0.000015555 88 8 0.000176436 0.000049513 -0.000029646 89 1 -0.000166364 -0.000032523 0.000033352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575734 RMS 0.000154953 Leave Link 716 at Sat Mar 29 11:44:40 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637113 RMS 0.000119599 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 = .11960D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= -1.59D-04 DEPred=-1.82D-04 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.8798D+00 4.4686D-01 Trust test= 8.70D-01 RLast= 1.49D-01 DXMaxT set to 1.71D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 ITU= 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00097 0.00187 0.00352 0.00388 0.00435 Eigenvalues --- 0.00496 0.00517 0.00551 0.00593 0.00652 Eigenvalues --- 0.00680 0.00767 0.00915 0.01078 0.01128 Eigenvalues --- 0.01241 0.01280 0.01296 0.01365 0.01371 Eigenvalues --- 0.01409 0.01458 0.01498 0.01501 0.01515 Eigenvalues --- 0.01542 0.01550 0.01601 0.01649 0.01717 Eigenvalues --- 0.01820 0.01877 0.02091 0.02164 0.02204 Eigenvalues --- 0.02306 0.02396 0.02514 0.02852 0.03030 Eigenvalues --- 0.03083 0.03303 0.03690 0.03698 0.03816 Eigenvalues --- 0.03903 0.04227 0.04256 0.04403 0.04444 Eigenvalues --- 0.04529 0.04609 0.04637 0.04743 0.04783 Eigenvalues --- 0.04834 0.04862 0.04903 0.04944 0.05007 Eigenvalues --- 0.05037 0.05171 0.05225 0.05312 0.05331 Eigenvalues --- 0.05431 0.05524 0.05661 0.05760 0.05794 Eigenvalues --- 0.05872 0.05979 0.06118 0.06176 0.06277 Eigenvalues --- 0.06507 0.06560 0.06688 0.06713 0.06802 Eigenvalues --- 0.06833 0.06864 0.06967 0.07073 0.07120 Eigenvalues --- 0.07176 0.07402 0.07487 0.07667 0.07850 Eigenvalues --- 0.08237 0.08376 0.08727 0.08936 0.09309 Eigenvalues --- 0.09531 0.09651 0.10065 0.10237 0.10244 Eigenvalues --- 0.10404 0.10690 0.10692 0.10726 0.10797 Eigenvalues --- 0.11354 0.11632 0.12349 0.12445 0.13134 Eigenvalues --- 0.14084 0.15255 0.15488 0.15685 0.15760 Eigenvalues --- 0.15847 0.15907 0.15959 0.15974 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16022 0.16030 0.16046 0.16054 0.16140 Eigenvalues --- 0.16260 0.16315 0.16403 0.16746 0.16808 Eigenvalues --- 0.17128 0.17326 0.17462 0.17967 0.18683 Eigenvalues --- 0.19052 0.19155 0.19585 0.19826 0.20308 Eigenvalues --- 0.20606 0.20670 0.21463 0.21657 0.21935 Eigenvalues --- 0.22900 0.23271 0.23920 0.24167 0.24886 Eigenvalues --- 0.24896 0.25000 0.25013 0.25043 0.25105 Eigenvalues --- 0.25214 0.25450 0.25485 0.25882 0.25958 Eigenvalues --- 0.26156 0.26309 0.26648 0.26953 0.27134 Eigenvalues --- 0.27248 0.27480 0.27546 0.27762 0.27927 Eigenvalues --- 0.28117 0.28366 0.28554 0.29295 0.30017 Eigenvalues --- 0.30157 0.30439 0.30498 0.30531 0.30560 Eigenvalues --- 0.30603 0.30645 0.30709 0.30806 0.30847 Eigenvalues --- 0.30864 0.30898 0.31030 0.31054 0.31119 Eigenvalues --- 0.31133 0.31163 0.31233 0.31400 0.31593 Eigenvalues --- 0.31638 0.31726 0.31779 0.31855 0.31935 Eigenvalues --- 0.31940 0.31947 0.32022 0.32070 0.32585 Eigenvalues --- 0.33539 0.33765 0.33978 0.37110 0.38299 Eigenvalues --- 0.38333 0.38877 0.40586 0.40722 0.40839 Eigenvalues --- 0.40934 0.41180 0.41366 0.41397 0.41595 Eigenvalues --- 0.41722 0.42329 0.42541 0.42778 0.43027 Eigenvalues --- 0.43105 0.43294 0.43716 0.44147 0.44371 Eigenvalues --- 0.44758 0.46030 0.46479 0.47350 0.49244 Eigenvalues --- 0.50920 0.51972 0.52319 0.52815 0.53048 Eigenvalues --- 0.53158 0.53333 0.53467 0.53727 0.53777 Eigenvalues --- 0.53888 0.54149 0.54342 0.54439 0.54798 Eigenvalues --- 0.69795 0.73434 0.87669 0.89965 0.90156 Eigenvalues --- 0.90341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.78343144D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.24D-04 SmlDif= 1.00D-05 RMS Error= 0.4169417447D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.78980 0.09286 0.03519 0.04036 0.04179 Iteration 1 RMS(Cart)= 0.01381682 RMS(Int)= 0.00017715 Iteration 2 RMS(Cart)= 0.00017848 RMS(Int)= 0.00001245 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001245 ITry= 1 IFail=0 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53466 -0.00012 -0.00005 -0.00006 -0.00011 2.53455 R2 2.58114 0.00009 0.00013 -0.00042 -0.00029 2.58085 R3 2.84906 -0.00018 -0.00020 -0.00005 -0.00025 2.84881 R4 2.90559 0.00028 0.00045 -0.00057 -0.00012 2.90547 R5 2.07369 -0.00019 -0.00019 -0.00013 -0.00032 2.07338 R6 2.69222 -0.00005 -0.00026 0.00075 0.00050 2.69272 R7 2.67582 0.00001 0.00023 -0.00097 -0.00075 2.67507 R8 2.89851 0.00010 0.00004 0.00005 0.00010 2.89861 R9 2.07874 -0.00019 -0.00019 -0.00019 -0.00038 2.07836 R10 2.66436 -0.00008 0.00003 -0.00013 -0.00010 2.66426 R11 2.83905 0.00007 0.00013 -0.00003 0.00011 2.83916 R12 2.07635 -0.00010 -0.00015 -0.00003 -0.00018 2.07616 R13 2.71679 0.00002 0.00012 -0.00011 0.00001 2.71680 R14 2.04948 -0.00001 -0.00002 0.00000 -0.00002 2.04946 R15 2.71694 -0.00001 0.00017 -0.00115 -0.00098 2.71596 R16 1.85043 0.00005 -0.00005 0.00029 0.00024 1.85067 R17 1.83317 0.00004 0.00003 0.00001 0.00004 1.83321 R18 2.54589 0.00002 0.00003 0.00032 0.00035 2.54623 R19 2.28784 -0.00008 -0.00004 -0.00010 -0.00014 2.28770 R20 2.72511 0.00007 -0.00021 0.00080 0.00059 2.72570 R21 2.06334 -0.00001 -0.00002 -0.00001 -0.00004 2.06330 R22 2.06795 -0.00019 -0.00010 -0.00027 -0.00036 2.06759 R23 2.05951 -0.00007 -0.00006 -0.00004 -0.00010 2.05942 R24 2.90732 0.00017 0.00038 -0.00065 -0.00028 2.90704 R25 2.06755 -0.00014 -0.00005 -0.00024 -0.00029 2.06726 R26 2.70221 -0.00026 -0.00061 0.00162 0.00101 2.70323 R27 2.87520 -0.00003 0.00000 -0.00004 -0.00004 2.87516 R28 2.92644 -0.00015 0.00000 0.00008 0.00008 2.92652 R29 2.06810 -0.00020 -0.00020 -0.00007 -0.00027 2.06783 R30 2.66417 -0.00016 -0.00024 0.00099 0.00075 2.66492 R31 2.68198 -0.00007 0.00011 -0.00118 -0.00108 2.68090 R32 2.89537 0.00024 0.00002 0.00106 0.00108 2.89645 R33 2.07677 -0.00009 -0.00007 -0.00006 -0.00013 2.07664 R34 2.68347 0.00010 -0.00003 0.00011 0.00009 2.68356 R35 2.95921 -0.00028 -0.00047 0.00062 0.00015 2.95936 R36 2.06594 -0.00022 -0.00014 -0.00041 -0.00056 2.06538 R37 2.70730 0.00016 0.00037 -0.00067 -0.00031 2.70699 R38 2.05483 -0.00001 -0.00003 0.00002 -0.00001 2.05482 R39 2.70410 -0.00019 -0.00041 0.00056 0.00015 2.70425 R40 1.83516 0.00030 0.00025 0.00005 0.00030 1.83546 R41 1.84226 -0.00005 0.00012 -0.00052 -0.00040 1.84186 R42 2.52938 -0.00031 -0.00030 0.00044 0.00014 2.52952 R43 2.29320 -0.00008 0.00004 -0.00028 -0.00024 2.29296 R44 2.72105 -0.00011 0.00001 -0.00018 -0.00017 2.72088 R45 2.06526 -0.00005 -0.00007 -0.00004 -0.00011 2.06515 R46 2.05976 -0.00008 -0.00010 -0.00006 -0.00016 2.05960 R47 2.06525 -0.00007 -0.00007 -0.00007 -0.00014 2.06511 R48 2.90733 -0.00040 0.00015 -0.00088 -0.00073 2.90660 R49 2.07318 -0.00009 -0.00010 -0.00001 -0.00011 2.07307 R50 2.70940 0.00008 -0.00012 0.00109 0.00097 2.71037 R51 2.87435 0.00001 -0.00006 -0.00006 -0.00012 2.87423 R52 2.93536 0.00005 0.00039 -0.00005 0.00034 2.93570 R53 2.06550 -0.00011 -0.00017 -0.00003 -0.00020 2.06530 R54 2.70278 0.00013 0.00060 -0.00111 -0.00051 2.70227 R55 2.65400 0.00042 -0.00007 0.00051 0.00044 2.65444 R56 2.90204 -0.00002 0.00005 0.00010 0.00015 2.90219 R57 2.07494 -0.00011 -0.00011 0.00003 -0.00008 2.07486 R58 2.67333 -0.00018 -0.00040 0.00038 -0.00003 2.67330 R59 2.95958 -0.00015 -0.00074 0.00059 -0.00014 2.95944 R60 2.06305 -0.00003 -0.00011 -0.00010 -0.00020 2.06285 R61 2.69152 -0.00019 0.00024 -0.00092 -0.00068 2.69085 R62 2.06595 -0.00010 -0.00002 -0.00039 -0.00041 2.06554 R63 2.70023 0.00003 0.00035 -0.00073 -0.00038 2.69985 R64 1.84105 -0.00004 -0.00003 0.00027 0.00024 1.84128 R65 1.83255 0.00015 0.00009 0.00025 0.00034 1.83288 R66 2.53956 0.00005 0.00023 -0.00041 -0.00018 2.53938 R67 2.28772 -0.00016 -0.00011 0.00004 -0.00007 2.28765 R68 2.72643 0.00007 -0.00002 0.00019 0.00016 2.72660 R69 2.06491 -0.00008 -0.00004 -0.00016 -0.00020 2.06471 R70 2.06440 -0.00006 -0.00007 -0.00004 -0.00011 2.06430 R71 2.05938 -0.00009 -0.00006 -0.00018 -0.00024 2.05914 R72 2.92538 0.00009 -0.00032 -0.00007 -0.00040 2.92499 R73 2.07156 -0.00005 -0.00006 -0.00004 -0.00011 2.07145 R74 2.70345 -0.00010 -0.00001 -0.00021 -0.00023 2.70322 R75 2.92293 -0.00001 -0.00007 0.00005 -0.00002 2.92292 R76 2.91566 0.00008 -0.00046 0.00323 0.00280 2.91846 R77 2.07201 -0.00007 -0.00014 0.00002 -0.00012 2.07189 R78 2.75644 -0.00011 -0.00011 -0.00024 -0.00036 2.75607 R79 2.59355 -0.00006 -0.00007 0.00003 -0.00004 2.59351 R80 2.90829 0.00009 0.00084 -0.00179 -0.00093 2.90735 R81 2.07716 -0.00022 -0.00009 -0.00104 -0.00113 2.07603 R82 2.68780 0.00058 0.00077 0.00127 0.00204 2.68984 R83 2.90023 0.00020 0.00048 -0.00045 0.00002 2.90025 R84 2.07190 -0.00010 -0.00022 0.00007 -0.00014 2.07176 R85 2.67301 0.00005 -0.00012 -0.00008 -0.00019 2.67281 R86 2.07131 -0.00005 -0.00013 0.00007 -0.00006 2.07124 R87 1.84347 0.00026 0.00015 0.00075 0.00090 1.84437 R88 1.83470 0.00001 -0.00027 0.00005 -0.00021 1.83449 R89 1.85066 0.00002 -0.00011 -0.00002 -0.00013 1.85052 R90 2.53041 -0.00009 -0.00022 0.00005 -0.00017 2.53023 R91 2.28711 -0.00017 0.00007 -0.00016 -0.00009 2.28702 R92 1.85886 -0.00013 0.00008 -0.00041 -0.00032 1.85853 A1 2.16829 0.00003 -0.00012 0.00037 0.00026 2.16855 A2 2.11402 0.00006 -0.00013 0.00090 0.00077 2.11478 A3 2.00051 -0.00009 0.00025 -0.00123 -0.00098 1.99952 A4 1.88536 -0.00004 0.00030 -0.00006 0.00024 1.88560 A5 1.95512 -0.00005 -0.00007 -0.00023 -0.00029 1.95483 A6 1.98831 0.00044 0.00015 0.00022 0.00036 1.98867 A7 1.89284 -0.00001 0.00009 -0.00137 -0.00128 1.89157 A8 1.84155 -0.00013 -0.00028 0.00043 0.00015 1.84170 A9 1.89517 -0.00022 -0.00021 0.00094 0.00073 1.89590 A10 1.88960 -0.00002 0.00007 -0.00033 -0.00025 1.88935 A11 1.86940 0.00000 -0.00003 0.00010 0.00006 1.86947 A12 1.97618 0.00010 -0.00001 -0.00011 -0.00012 1.97607 A13 1.88290 0.00001 -0.00007 -0.00012 -0.00019 1.88271 A14 1.88656 -0.00005 0.00003 -0.00022 -0.00019 1.88637 A15 1.95622 -0.00004 0.00001 0.00064 0.00065 1.95686 A16 1.92653 0.00000 0.00017 -0.00039 -0.00022 1.92631 A17 1.87472 -0.00002 0.00013 -0.00043 -0.00030 1.87441 A18 1.85327 0.00006 0.00004 0.00003 0.00007 1.85334 A19 1.91651 -0.00001 -0.00005 -0.00029 -0.00034 1.91618 A20 1.96395 -0.00005 -0.00021 0.00013 -0.00008 1.96387 A21 1.92600 0.00003 -0.00006 0.00093 0.00087 1.92687 A22 2.12236 0.00001 0.00024 -0.00042 -0.00017 2.12218 A23 2.05833 -0.00002 -0.00012 0.00009 -0.00003 2.05830 A24 2.10184 0.00001 -0.00010 0.00032 0.00022 2.10205 A25 2.03771 0.00006 -0.00028 0.00019 -0.00007 2.03764 A26 2.11204 0.00014 -0.00044 0.00196 0.00153 2.11357 A27 1.86371 0.00013 0.00060 -0.00029 0.00031 1.86403 A28 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-2.95195 -0.00001 -0.00325 0.00527 0.00202 -2.94994 D138 1.55986 0.00005 0.00235 0.00058 0.00292 1.56278 D139 -0.48907 0.00001 0.00272 -0.00031 0.00241 -0.48665 D140 -2.62283 0.00002 0.00260 -0.00048 0.00212 -2.62071 D141 -0.47446 0.00011 0.00270 0.00025 0.00295 -0.47152 D142 -2.52339 0.00008 0.00307 -0.00063 0.00244 -2.52095 D143 1.62603 0.00008 0.00295 -0.00081 0.00215 1.62818 D144 -2.59848 0.00006 0.00262 0.00095 0.00357 -2.59491 D145 1.63578 0.00003 0.00299 0.00007 0.00307 1.63884 D146 -0.49799 0.00003 0.00287 -0.00010 0.00277 -0.49521 D147 -0.66787 0.00002 -0.00268 0.00029 -0.00240 -0.67027 D148 -2.76841 0.00013 -0.00233 -0.00029 -0.00262 -2.77103 D149 1.43723 0.00009 -0.00234 0.00002 -0.00232 1.43491 D150 -2.44365 0.00001 0.00346 -0.00389 -0.00043 -2.44408 D151 -0.31723 -0.00001 0.00360 -0.00328 0.00032 -0.31691 D152 1.69204 0.00005 0.00351 -0.00371 -0.00020 1.69184 D153 1.02982 -0.00015 0.00079 -0.00115 -0.00035 1.02947 D154 3.13094 0.00002 0.00139 -0.00308 -0.00168 3.12926 D155 -1.12630 0.00014 0.00073 -0.00082 -0.00008 -1.12638 D156 3.06982 -0.00017 0.00026 -0.00008 0.00018 3.07000 D157 -1.11225 -0.00001 0.00086 -0.00200 -0.00115 -1.11340 D158 0.91370 0.00011 0.00020 0.00026 0.00045 0.91415 D159 -1.11450 -0.00019 0.00066 -0.00073 -0.00006 -1.11456 D160 0.98661 -0.00002 0.00126 -0.00265 -0.00139 0.98523 D161 3.01256 0.00009 0.00061 -0.00039 0.00021 3.01277 D162 1.11785 0.00004 0.00139 -0.00282 -0.00143 1.11641 D163 -3.05174 -0.00008 0.00110 -0.00267 -0.00156 -3.05331 D164 -0.98165 0.00001 0.00146 -0.00325 -0.00179 -0.98345 D165 -2.51508 0.00006 -0.00436 0.00208 -0.00228 -2.51736 D166 -0.44376 0.00001 -0.00408 0.00146 -0.00261 -0.44638 D167 1.64890 0.00009 -0.00416 0.00131 -0.00285 1.64605 D168 1.66554 -0.00003 -0.00512 0.00382 -0.00130 1.66424 D169 -2.54632 -0.00008 -0.00485 0.00320 -0.00164 -2.54796 D170 -0.45366 0.00000 -0.00493 0.00305 -0.00187 -0.45553 D171 -0.39529 -0.00001 -0.00420 0.00319 -0.00101 -0.39630 D172 1.67604 -0.00006 -0.00392 0.00257 -0.00135 1.67469 D173 -2.51449 0.00002 -0.00401 0.00242 -0.00158 -2.51607 D174 1.68961 0.00024 -0.00860 0.00519 -0.00340 1.68620 D175 -0.45238 0.00016 -0.00897 0.00526 -0.00371 -0.45609 D176 -2.53853 0.00022 -0.00854 0.00603 -0.00252 -2.54105 D177 2.69248 0.00013 -0.00156 0.00757 0.00599 2.69847 D178 -1.50583 0.00008 -0.00066 0.00572 0.00508 -1.50076 D179 0.61159 0.00011 -0.00107 0.00681 0.00574 0.61733 D180 3.11159 -0.00014 0.00090 -0.00285 -0.00195 3.10964 D181 0.01518 0.00009 0.00179 -0.00142 0.00037 0.01556 D182 -1.08095 0.00003 -0.00023 0.00512 0.00489 -1.07605 D183 1.02535 0.00003 -0.00029 0.00520 0.00490 1.03025 D184 3.11278 0.00003 -0.00040 0.00520 0.00480 3.11759 D185 -2.56507 -0.00001 -0.00281 0.00190 -0.00091 -2.56598 D186 1.60141 -0.00006 -0.00286 0.00225 -0.00062 1.60079 D187 -0.48703 0.00003 -0.00317 0.00313 -0.00004 -0.48707 D188 1.69742 0.00002 -0.00329 0.00234 -0.00095 1.69647 D189 -0.41928 -0.00003 -0.00333 0.00269 -0.00066 -0.41994 D190 -2.50772 0.00006 -0.00365 0.00357 -0.00008 -2.50780 D191 -0.50652 -0.00001 -0.00261 0.00138 -0.00122 -0.50774 D192 -2.62323 -0.00006 -0.00265 0.00173 -0.00093 -2.62416 D193 1.57152 0.00003 -0.00297 0.00262 -0.00035 1.57117 D194 -0.69025 -0.00007 0.00347 -0.00324 0.00022 -0.69003 D195 -2.74290 -0.00003 0.00323 -0.00334 -0.00012 -2.74302 D196 1.54143 0.00008 0.00258 -0.00148 0.00109 1.54252 D197 2.46312 -0.00003 -0.00288 0.00217 -0.00070 2.46243 D198 -0.70654 -0.00006 -0.00304 0.00352 0.00050 -0.70604 D199 -1.74856 0.00001 -0.00300 0.00291 -0.00010 -1.74866 D200 1.36497 -0.00002 -0.00316 0.00426 0.00110 1.36607 D201 0.22984 -0.00003 -0.00249 0.00190 -0.00060 0.22923 D202 -2.93982 -0.00006 -0.00265 0.00326 0.00059 -2.93923 D203 1.60801 0.00006 -0.00906 0.01965 0.01062 1.61863 D204 -0.48611 0.00002 -0.00976 0.02023 0.01048 -0.47563 D205 -2.55984 0.00006 -0.00891 0.01701 0.00812 -2.55172 D206 -0.45483 -0.00002 -0.00877 0.01553 0.00678 -0.44805 D207 -2.54894 -0.00006 -0.00946 0.01611 0.00664 -2.54231 D208 1.66051 -0.00002 -0.00862 0.01289 0.00427 1.66478 D209 -2.56065 0.00005 -0.00858 0.01884 0.01027 -2.55038 D210 1.62842 0.00001 -0.00928 0.01942 0.01013 1.63855 D211 -0.44531 0.00005 -0.00843 0.01620 0.00777 -0.43754 D212 1.17235 0.00016 0.00272 -0.00637 -0.00360 1.16875 D213 -0.91451 -0.00005 0.00312 -0.01166 -0.00851 -0.92303 D214 -2.95107 -0.00028 0.00196 -0.01087 -0.00887 -2.95994 D215 0.57087 -0.00001 -0.00336 0.01622 0.01289 0.58375 D216 2.70395 0.00004 -0.00326 0.01771 0.01446 2.71840 D217 -1.54628 0.00020 -0.00241 0.01820 0.01576 -1.53052 D218 -0.60892 0.00001 0.00915 -0.01535 -0.00620 -0.61512 D219 1.42523 0.00003 0.00936 -0.01544 -0.00607 1.41916 D220 -2.84832 -0.00002 0.00961 -0.01564 -0.00602 -2.85434 D221 1.47912 -0.00002 0.00946 -0.01566 -0.00619 1.47294 D222 -2.76991 0.00000 0.00967 -0.01575 -0.00605 -2.77596 D223 -0.76028 -0.00005 0.00993 -0.01594 -0.00600 -0.76628 D224 -2.69191 -0.00007 0.01027 -0.01907 -0.00881 -2.70072 D225 -0.65776 -0.00004 0.01048 -0.01916 -0.00867 -0.66643 D226 1.35187 -0.00010 0.01073 -0.01935 -0.00862 1.34325 D227 -2.92867 -0.00013 -0.03826 -0.03405 -0.07236 -3.00103 D228 -0.80207 -0.00017 -0.03815 -0.03461 -0.07272 -0.87479 D229 1.29922 -0.00012 -0.03714 -0.03792 -0.07506 1.22416 D230 -1.01936 0.00002 -0.00329 0.00805 0.00478 -1.01458 D231 1.06844 0.00004 -0.00322 0.00686 0.00368 1.07212 D232 -3.13036 -0.00004 -0.00294 0.00625 0.00332 -3.12703 D233 -3.05033 0.00000 -0.00267 0.00668 0.00401 -3.04632 D234 -0.96253 0.00002 -0.00259 0.00549 0.00291 -0.95962 D235 1.12186 -0.00006 -0.00232 0.00488 0.00255 1.12441 D236 1.18948 0.00016 -0.00222 0.00805 0.00583 1.19531 D237 -3.00591 0.00018 -0.00214 0.00685 0.00474 -3.00118 D238 -0.92152 0.00010 -0.00187 0.00624 0.00438 -0.91715 D239 1.10559 0.00001 0.00025 -0.00553 -0.00525 1.10034 D240 -1.10075 -0.00009 -0.00028 -0.00495 -0.00527 -1.10602 D241 3.12607 0.00002 -0.00009 -0.00391 -0.00400 3.12206 D242 -0.01417 -0.00006 -0.00114 0.00099 -0.00016 -0.01433 D243 -3.12799 -0.00004 -0.00098 -0.00037 -0.00136 -3.12935 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.113615 0.001800 NO RMS Displacement 0.013783 0.001200 NO Predicted change in Energy=-4.329596D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:44:40 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.472946 0.106077 0.996570 2 6 0 -5.958388 0.147025 -0.834214 3 6 0 -6.660546 1.425840 -1.319542 4 6 0 -8.168102 1.263652 -1.087703 5 6 0 -8.430353 0.725129 0.290148 6 1 0 -6.491484 1.496183 -2.404011 7 1 0 -8.625234 2.257238 -1.191956 8 1 0 -9.399395 0.860817 0.757852 9 1 0 -6.352745 -0.697586 -1.412942 10 8 0 -6.200234 -0.103219 0.547559 11 8 0 -4.560500 0.139238 -1.057230 12 8 0 -6.235550 2.585527 -0.639669 13 1 0 -5.367830 2.834330 -1.019475 14 8 0 -8.640302 0.383724 -2.121943 15 1 0 -9.502043 0.036193 -1.843189 16 6 0 -7.732363 -0.387094 2.397324 17 8 0 -7.059588 -1.458686 2.860548 18 8 0 -8.529285 0.178168 3.112130 19 6 0 -6.449106 -2.444155 2.002284 20 1 0 -6.458909 -3.366841 2.585973 21 1 0 -7.033278 -2.590380 1.088797 22 1 0 -5.425913 -2.172873 1.743177 23 6 0 -2.385305 -0.361164 -0.216263 24 6 0 -0.914635 1.390245 -0.821910 25 6 0 -1.765778 2.249795 0.145066 26 6 0 -3.255663 2.018809 -0.130935 27 6 0 -3.640518 0.505208 -0.015447 28 1 0 -1.826712 -0.394925 0.723712 29 1 0 -1.532405 3.307387 -0.041044 30 1 0 -3.835309 2.593236 0.596106 31 1 0 -4.075750 0.298701 0.959382 32 1 0 -0.697728 1.938889 -1.743495 33 8 0 -1.572715 0.215997 -1.242357 34 8 0 0.301025 1.112593 -0.145367 35 8 0 -1.544405 1.916476 1.507604 36 1 0 -0.583483 1.819431 1.610582 37 8 0 -3.567742 2.536790 -1.429510 38 1 0 -3.672151 1.762970 -2.012850 39 6 0 -2.746950 -1.803796 -0.537043 40 8 0 -2.161747 -2.272347 -1.645984 41 8 0 -3.475478 -2.456098 0.181320 42 6 0 -2.458981 -3.645733 -1.959947 43 1 0 -3.533158 -3.776747 -2.112467 44 1 0 -1.910592 -3.857629 -2.877680 45 1 0 -2.128763 -4.301558 -1.150578 46 6 0 2.670439 0.951554 -0.504896 47 6 0 3.511630 -1.058463 0.411044 48 6 0 2.620698 -1.742271 -0.662277 49 6 0 1.217054 -1.119545 -0.637833 50 6 0 1.287230 0.419850 -0.916953 51 1 0 3.373955 0.725767 -1.315784 52 1 0 2.531878 -2.802263 -0.390128 53 1 0 0.598194 -1.594004 -1.401715 54 1 0 1.131242 0.617967 -1.980507 55 1 0 3.433804 -1.575301 1.370871 56 8 0 3.093563 0.280309 0.689888 57 8 0 4.837926 -1.062167 -0.051586 58 8 0 3.144442 -1.599121 -1.968583 59 1 0 3.996596 -2.071442 -1.980205 60 8 0 0.612569 -1.408518 0.618624 61 1 0 0.752278 -0.638433 1.191507 62 6 0 2.675497 2.462969 -0.334688 63 8 0 3.336504 2.867354 0.763173 64 8 0 2.171925 3.205364 -1.147554 65 6 0 3.404590 4.296896 0.946474 66 1 0 3.937242 4.761287 0.113175 67 1 0 2.398974 4.718883 1.009368 68 1 0 3.944305 4.442591 1.881789 69 6 0 7.091799 -1.916251 0.158961 70 6 0 7.547024 0.349837 -0.551956 71 6 0 6.805263 0.999816 0.636500 72 6 0 6.303168 -0.057967 1.634495 73 6 0 5.865604 -1.334199 0.902910 74 1 0 7.585315 -2.632561 0.825985 75 1 0 5.944542 1.558609 0.244318 76 1 0 7.153730 -0.325248 2.272492 77 1 0 5.497861 -2.068930 1.628356 78 1 0 6.850906 0.168193 -1.379308 79 8 0 8.092257 -0.936830 -0.134477 80 8 0 8.581347 1.117894 -1.025047 81 1 0 8.955678 1.583770 -0.253417 82 8 0 7.713283 1.889853 1.276349 83 1 0 7.288637 2.196935 2.093522 84 8 0 5.323890 0.480371 2.501509 85 1 0 4.552178 0.748366 1.961526 86 6 0 6.714157 -2.692159 -1.124689 87 8 0 7.569821 -2.491897 -2.134886 88 8 0 5.759798 -3.431610 -1.208864 89 1 0 8.251952 -1.864164 -1.806391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342866 0.0223713 0.0211950 Leave Link 202 at Sat Mar 29 11:44:40 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 7762.8491754096 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:44:40 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= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 708 720 727 737 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:44:43 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:44:43 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000360 0.000748 -0.000548 Rot= 1.000000 -0.000209 0.000015 0.000064 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= -2856.86077078016 Leave Link 401 at Sat Mar 29 11:44:49 2014, MaxMem= 1048576000 cpu: 43.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96720922465 DIIS: error= 7.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96720922465 IErMin= 1 ErrMin= 7.30D-04 ErrMax= 7.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-04 BMatP= 7.57D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.361 Goal= None Shift= 0.000 RMSDP=6.35D-05 MaxDP=8.01D-03 OVMax= 7.84D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.35D-05 CP: 1.00D+00 E= -2856.96850050820 Delta-E= -0.001291283554 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96850050820 IErMin= 2 ErrMin= 7.70D-05 ErrMax= 7.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.57D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-01 0.105D+01 Coeff: -0.530D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=9.71D-04 DE=-1.29D-03 OVMax= 1.31D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 1.07D+00 E= -2856.96850543138 Delta-E= -0.000004923182 Rises=F Damp=F DIIS: error= 9.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96850543138 IErMin= 2 ErrMin= 7.70D-05 ErrMax= 9.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-01 0.597D+00 0.446D+00 Coeff: -0.429D-01 0.597D+00 0.446D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=4.65D-04 DE=-4.92D-06 OVMax= 7.59D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96852404734 Delta-E= -0.000018615954 Rises=F Damp=F DIIS: error= 8.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96852404734 IErMin= 1 ErrMin= 8.02D-05 ErrMax= 8.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-06 BMatP= 8.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=4.65D-04 DE=-1.86D-05 OVMax= 8.43D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.96852581492 Delta-E= -0.000001767588 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96852581492 IErMin= 1 ErrMin= 8.02D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-06 BMatP= 8.40D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.481D+00 0.519D+00 Coeff-En: 0.391D+00 0.609D+00 Coeff: 0.481D+00 0.519D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=6.81D-04 DE=-1.77D-06 OVMax= 9.79D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.31D-06 CP: 1.00D+00 9.77D-01 E= -2856.96852872170 Delta-E= -0.000002906780 Rises=F Damp=F DIIS: error= 7.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96852872170 IErMin= 3 ErrMin= 7.35D-05 ErrMax= 7.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 7.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-02 0.410D+00 0.585D+00 Coeff: 0.530D-02 0.410D+00 0.585D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=3.15D-04 DE=-2.91D-06 OVMax= 4.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.53D-07 CP: 1.00D+00 9.96D-01 5.98D-01 E= -2856.96853143970 Delta-E= -0.000002717999 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96853143970 IErMin= 4 ErrMin= 4.79D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 3.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-02 0.240D+00 0.355D+00 0.409D+00 Coeff: -0.436D-02 0.240D+00 0.355D+00 0.409D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=2.83D-05 DE=-2.72D-06 OVMax= 3.45D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 9.97D-01 6.00D-01 4.98D-01 E= -2856.96853149883 Delta-E= -0.000000059130 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96853149883 IErMin= 5 ErrMin= 8.04D-07 ErrMax= 8.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.909D-01 0.136D+00 0.200D+00 0.575D+00 Coeff: -0.238D-02 0.909D-01 0.136D+00 0.200D+00 0.575D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=5.08D-06 DE=-5.91D-08 OVMax= 1.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 9.97D-01 6.01D-01 5.10D-01 7.47D-01 E= -2856.96853150002 Delta-E= -0.000000001184 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96853150002 IErMin= 6 ErrMin= 5.69D-07 ErrMax= 5.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.375D-01 0.562D-01 0.912D-01 0.344D+00 0.472D+00 Coeff: -0.113D-02 0.375D-01 0.562D-01 0.912D-01 0.344D+00 0.472D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=2.90D-06 DE=-1.18D-09 OVMax= 5.53D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 9.97D-01 6.01D-01 5.13D-01 7.78D-01 CP: 7.51D-01 E= -2856.96853150021 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96853150021 IErMin= 7 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.749D-03 0.117D-02 0.653D-02 0.651D-01 0.287D+00 Coeff-Com: 0.640D+00 Coeff: -0.107D-03 0.749D-03 0.117D-02 0.653D-02 0.651D-01 0.287D+00 Coeff: 0.640D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.50D-09 MaxDP=1.03D-06 DE=-1.93D-10 OVMax= 1.57D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.53D-09 CP: 1.00D+00 9.97D-01 6.01D-01 5.16D-01 7.95D-01 CP: 8.10D-01 7.03D-01 E= -2856.96853150051 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96853150051 IErMin= 8 ErrMin= 4.12D-08 ErrMax= 4.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 4.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-04-0.233D-02-0.346D-02-0.326D-02 0.852D-02 0.112D+00 Coeff-Com: 0.325D+00 0.563D+00 Coeff: 0.263D-04-0.233D-02-0.346D-02-0.326D-02 0.852D-02 0.112D+00 Coeff: 0.325D+00 0.563D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.44D-09 MaxDP=2.17D-07 DE=-2.98D-10 OVMax= 2.91D-07 SCF Done: E(RB3LYP) = -2856.96853150 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0087 KE= 2.832466904830D+03 PE=-2.221801338767D+04 EE= 8.765728775927D+03 Leave Link 502 at Sat Mar 29 11:47:49 2014, MaxMem= 1048576000 cpu: 1437.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:47:50 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:47:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:48:44 2014, MaxMem= 1048576000 cpu: 432.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.21432479D+00 2.65497937D-02-2.60583133D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154237 -0.000290429 0.000110902 2 6 -0.000012707 -0.000283727 -0.000035503 3 6 -0.000038293 0.000103482 0.000055691 4 6 0.000010334 0.000033527 -0.000043200 5 6 0.000045463 0.000025273 0.000096604 6 1 -0.000009536 0.000015748 0.000050648 7 1 -0.000022645 -0.000048452 -0.000000830 8 1 -0.000004081 -0.000003776 -0.000000222 9 1 0.000034660 0.000013373 0.000060599 10 8 0.000259686 0.000317625 -0.000089032 11 8 0.000113579 0.000132673 -0.000044716 12 8 0.000190803 -0.000055680 -0.000251731 13 1 0.000042419 -0.000011579 0.000112318 14 8 -0.000060357 0.000103865 0.000011704 15 1 0.000000104 -0.000014387 0.000014029 16 6 -0.000110610 0.000111795 -0.000046122 17 8 0.000255771 0.000072237 -0.000056806 18 8 -0.000023662 -0.000066371 -0.000019160 19 6 -0.000313215 0.000007117 -0.000000240 20 1 0.000012721 -0.000030112 0.000001243 21 1 0.000139718 -0.000010246 0.000041294 22 1 -0.000022274 -0.000032688 -0.000014759 23 6 0.000331130 0.000034718 -0.000059792 24 6 -0.000265939 -0.000169409 -0.000199620 25 6 -0.000004353 0.000108360 0.000069821 26 6 -0.000174727 -0.000029377 0.000118048 27 6 -0.000256752 0.000083100 -0.000100043 28 1 -0.000071123 0.000029282 -0.000053241 29 1 -0.000003196 -0.000061265 -0.000033474 30 1 0.000004526 0.000033797 -0.000077503 31 1 0.000023300 -0.000014859 0.000027378 32 1 -0.000007997 -0.000088249 0.000047772 33 8 0.000000635 -0.000038687 0.000187470 34 8 0.000245139 -0.000129286 0.000036258 35 8 -0.000104683 -0.000168346 0.000013348 36 1 0.000115174 0.000092173 0.000048202 37 8 -0.000074959 -0.000143252 -0.000070939 38 1 -0.000006283 0.000086121 0.000103812 39 6 0.000156649 -0.000138123 -0.000468395 40 8 -0.000089281 0.000186589 0.000212395 41 8 -0.000005208 0.000028598 0.000211995 42 6 -0.000003718 0.000009183 0.000008110 43 1 0.000002781 -0.000003636 0.000006854 44 1 -0.000003396 0.000014435 0.000023501 45 1 0.000001009 0.000016892 -0.000010773 46 6 -0.000053627 0.000240653 0.000242209 47 6 -0.000079127 0.000116363 0.000124318 48 6 -0.000036495 -0.000191260 -0.000031396 49 6 -0.000154821 0.000251562 -0.000227146 50 6 0.000329563 -0.000059104 0.000117780 51 1 -0.000035881 -0.000062350 0.000021451 52 1 0.000004972 0.000069017 0.000026595 53 1 -0.000088166 -0.000023035 0.000017040 54 1 -0.000088089 0.000054098 -0.000012864 55 1 -0.000018693 -0.000087920 -0.000087548 56 8 -0.000309217 0.000121118 -0.000281294 57 8 -0.000022830 -0.000386482 -0.000086956 58 8 0.000027816 -0.000171313 0.000074742 59 1 -0.000030854 0.000081278 0.000019529 60 8 0.000549476 -0.000095635 0.000188992 61 1 -0.000300840 0.000085371 -0.000121212 62 6 -0.000460491 -0.000203143 -0.000199071 63 8 0.000183123 0.000107364 0.000119214 64 8 0.000206604 0.000110474 0.000147325 65 6 -0.000006734 0.000049849 -0.000090514 66 1 -0.000015465 0.000002852 0.000006136 67 1 0.000020315 -0.000000539 0.000029111 68 1 -0.000017700 0.000029282 0.000004690 69 6 0.000073511 -0.000097662 0.000058899 70 6 0.000331471 0.000365634 0.000504027 71 6 -0.000483992 -0.000252764 0.000635527 72 6 0.000187913 -0.000453313 -0.000021409 73 6 -0.000082938 -0.000077341 0.000033172 74 1 -0.000009473 0.000050191 0.000061620 75 1 0.000067103 0.000044925 -0.000160363 76 1 -0.000068763 0.000224190 -0.000127399 77 1 -0.000020784 -0.000042960 -0.000057029 78 1 -0.000036608 0.000046854 0.000227575 79 8 -0.000151618 0.000057357 -0.000071818 80 8 0.000230880 0.000074058 0.000236022 81 1 0.000081332 0.000344509 -0.000441324 82 8 0.000565309 0.000021796 -0.000993698 83 1 -0.000092567 -0.000479044 0.000104134 84 8 -0.000309929 0.000273950 0.000137204 85 1 0.000037696 -0.000035427 -0.000075642 86 6 -0.000274333 0.000125924 -0.000066443 87 8 0.000074012 -0.000051622 -0.000082199 88 8 0.000109726 -0.000017265 0.000074559 89 1 0.000026845 0.000011481 0.000029560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993698 RMS 0.000169395 Leave Link 716 at Sat Mar 29 11:48:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862554 RMS 0.000136092 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 = .13609D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= 5.47D-06 DEPred=-4.33D-05 R=-1.26D-01 Trust test=-1.26D-01 RLast= 1.50D-01 DXMaxT set to 8.56D-01 ITU= -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 ITU= 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00059 0.00351 0.00379 0.00399 0.00433 Eigenvalues --- 0.00494 0.00516 0.00563 0.00591 0.00638 Eigenvalues --- 0.00682 0.00732 0.00846 0.01014 0.01122 Eigenvalues --- 0.01238 0.01279 0.01296 0.01365 0.01373 Eigenvalues --- 0.01403 0.01456 0.01497 0.01512 0.01517 Eigenvalues --- 0.01546 0.01563 0.01646 0.01671 0.01727 Eigenvalues --- 0.01872 0.01878 0.02089 0.02163 0.02204 Eigenvalues --- 0.02312 0.02389 0.02517 0.02879 0.03036 Eigenvalues --- 0.03085 0.03349 0.03694 0.03704 0.03780 Eigenvalues --- 0.03886 0.04195 0.04262 0.04405 0.04453 Eigenvalues --- 0.04533 0.04614 0.04649 0.04762 0.04784 Eigenvalues --- 0.04835 0.04864 0.04901 0.04957 0.05011 Eigenvalues --- 0.05046 0.05163 0.05280 0.05312 0.05335 Eigenvalues --- 0.05469 0.05540 0.05655 0.05761 0.05804 Eigenvalues --- 0.05876 0.05981 0.06086 0.06186 0.06277 Eigenvalues --- 0.06526 0.06566 0.06688 0.06699 0.06836 Eigenvalues --- 0.06860 0.06897 0.07021 0.07073 0.07168 Eigenvalues --- 0.07236 0.07412 0.07504 0.07667 0.07850 Eigenvalues --- 0.08257 0.08412 0.08733 0.08940 0.09312 Eigenvalues --- 0.09538 0.09754 0.10067 0.10237 0.10245 Eigenvalues --- 0.10406 0.10691 0.10691 0.10726 0.10809 Eigenvalues --- 0.11535 0.11625 0.12344 0.12502 0.13339 Eigenvalues --- 0.14072 0.15196 0.15447 0.15675 0.15710 Eigenvalues --- 0.15827 0.15935 0.15977 0.15995 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16021 Eigenvalues --- 0.16030 0.16035 0.16050 0.16128 0.16254 Eigenvalues --- 0.16301 0.16367 0.16419 0.16745 0.17034 Eigenvalues --- 0.17131 0.17378 0.17541 0.18216 0.18716 Eigenvalues --- 0.19144 0.19338 0.19581 0.19999 0.20314 Eigenvalues --- 0.20587 0.20713 0.21485 0.21786 0.22364 Eigenvalues --- 0.22880 0.23320 0.23929 0.24274 0.24847 Eigenvalues --- 0.24930 0.24999 0.25013 0.25072 0.25116 Eigenvalues --- 0.25254 0.25442 0.25462 0.25889 0.26005 Eigenvalues --- 0.26215 0.26389 0.26930 0.26965 0.27117 Eigenvalues --- 0.27287 0.27472 0.27620 0.27784 0.27889 Eigenvalues --- 0.28159 0.28424 0.28752 0.29367 0.30020 Eigenvalues --- 0.30157 0.30444 0.30500 0.30531 0.30554 Eigenvalues --- 0.30613 0.30652 0.30730 0.30814 0.30848 Eigenvalues --- 0.30856 0.30899 0.31030 0.31064 0.31128 Eigenvalues --- 0.31146 0.31167 0.31256 0.31435 0.31594 Eigenvalues --- 0.31640 0.31728 0.31781 0.31860 0.31935 Eigenvalues --- 0.31940 0.31947 0.32042 0.32079 0.32590 Eigenvalues --- 0.33566 0.33782 0.34367 0.37183 0.38302 Eigenvalues --- 0.38491 0.38862 0.40604 0.40723 0.40828 Eigenvalues --- 0.40936 0.41182 0.41382 0.41396 0.41595 Eigenvalues --- 0.41729 0.42449 0.42612 0.42827 0.43101 Eigenvalues --- 0.43136 0.43306 0.43749 0.44139 0.44346 Eigenvalues --- 0.44902 0.46378 0.46573 0.47515 0.49597 Eigenvalues --- 0.50924 0.51986 0.52358 0.52807 0.53078 Eigenvalues --- 0.53161 0.53357 0.53468 0.53754 0.53774 Eigenvalues --- 0.53888 0.54149 0.54428 0.54481 0.54913 Eigenvalues --- 0.70411 0.73665 0.87630 0.89959 0.90177 Eigenvalues --- 0.90353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.12906964D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.21D-04 SmlDif= 1.00D-05 RMS Error= 0.4901372788D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.53231 0.64107 -0.06741 -0.02020 -0.08577 Iteration 1 RMS(Cart)= 0.01643571 RMS(Int)= 0.00035147 Iteration 2 RMS(Cart)= 0.00040021 RMS(Int)= 0.00001306 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001306 ITry= 1 IFail=0 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 8.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53455 0.00001 0.00007 -0.00027 -0.00020 2.53435 R2 2.58085 0.00015 0.00002 0.00004 0.00006 2.58092 R3 2.84881 -0.00010 0.00028 -0.00046 -0.00019 2.84862 R4 2.90547 0.00000 -0.00022 0.00052 0.00030 2.90578 R5 2.07338 -0.00005 0.00030 -0.00067 -0.00036 2.07301 R6 2.69272 -0.00012 0.00001 0.00018 0.00019 2.69291 R7 2.67507 -0.00022 0.00014 -0.00027 -0.00012 2.67495 R8 2.89861 0.00007 0.00004 0.00081 0.00085 2.89946 R9 2.07836 -0.00005 0.00036 -0.00067 -0.00031 2.07805 R10 2.66426 -0.00005 0.00002 -0.00012 -0.00010 2.66416 R11 2.83916 0.00010 -0.00013 0.00051 0.00038 2.83954 R12 2.07616 -0.00003 0.00022 -0.00039 -0.00018 2.07599 R13 2.71680 -0.00005 -0.00016 -0.00021 -0.00037 2.71643 R14 2.04946 0.00000 0.00002 -0.00007 -0.00005 2.04941 R15 2.71596 -0.00018 0.00034 -0.00024 0.00010 2.71606 R16 1.85067 -0.00001 -0.00004 0.00026 0.00022 1.85089 R17 1.83321 0.00001 -0.00004 0.00006 0.00002 1.83323 R18 2.54623 0.00002 -0.00017 0.00007 -0.00010 2.54613 R19 2.28770 -0.00003 0.00010 -0.00016 -0.00005 2.28765 R20 2.72570 -0.00004 -0.00006 0.00041 0.00035 2.72605 R21 2.06330 0.00003 0.00002 -0.00021 -0.00019 2.06311 R22 2.06759 -0.00011 0.00024 -0.00050 -0.00026 2.06733 R23 2.05942 -0.00003 0.00009 -0.00026 -0.00017 2.05925 R24 2.90704 0.00012 -0.00026 -0.00060 -0.00086 2.90618 R25 2.06726 -0.00008 0.00019 -0.00066 -0.00047 2.06679 R26 2.70323 -0.00031 0.00000 -0.00019 -0.00019 2.70304 R27 2.87516 -0.00012 0.00001 0.00002 0.00004 2.87520 R28 2.92652 0.00007 -0.00005 -0.00018 -0.00023 2.92629 R29 2.06783 -0.00009 0.00030 -0.00067 -0.00036 2.06746 R30 2.66492 -0.00023 -0.00018 -0.00040 -0.00058 2.66434 R31 2.68090 0.00012 0.00039 0.00029 0.00068 2.68158 R32 2.89645 0.00001 -0.00054 0.00106 0.00052 2.89698 R33 2.07664 -0.00005 0.00012 -0.00029 -0.00017 2.07647 R34 2.68356 0.00008 0.00000 0.00033 0.00034 2.68389 R35 2.95936 -0.00020 0.00027 -0.00031 -0.00004 2.95932 R36 2.06538 -0.00004 0.00040 -0.00067 -0.00027 2.06511 R37 2.70699 -0.00003 -0.00023 -0.00018 -0.00040 2.70659 R38 2.05482 0.00002 0.00003 -0.00009 -0.00006 2.05476 R39 2.70425 -0.00020 0.00027 0.00062 0.00089 2.70514 R40 1.83546 0.00011 -0.00036 0.00050 0.00014 1.83560 R41 1.84186 -0.00013 0.00011 0.00007 0.00018 1.84204 R42 2.52952 -0.00031 0.00016 -0.00070 -0.00054 2.52898 R43 2.29296 0.00011 0.00009 -0.00014 -0.00004 2.29292 R44 2.72088 -0.00004 0.00004 -0.00028 -0.00024 2.72065 R45 2.06515 0.00000 0.00011 -0.00023 -0.00013 2.06503 R46 2.05960 -0.00002 0.00015 -0.00032 -0.00017 2.05943 R47 2.06511 -0.00002 0.00012 -0.00025 -0.00012 2.06499 R48 2.90660 -0.00016 0.00027 -0.00120 -0.00093 2.90567 R49 2.07307 -0.00003 0.00011 -0.00013 -0.00002 2.07305 R50 2.71037 -0.00016 -0.00029 0.00049 0.00020 2.71057 R51 2.87423 0.00010 0.00008 -0.00015 -0.00006 2.87417 R52 2.93570 -0.00009 -0.00052 0.00006 -0.00046 2.93524 R53 2.06530 -0.00003 0.00023 -0.00050 -0.00028 2.06502 R54 2.70227 0.00032 -0.00024 -0.00028 -0.00051 2.70176 R55 2.65444 0.00024 -0.00014 0.00077 0.00063 2.65507 R56 2.90219 -0.00007 -0.00005 -0.00009 -0.00014 2.90205 R57 2.07486 -0.00006 0.00012 -0.00028 -0.00015 2.07471 R58 2.67330 -0.00010 0.00040 -0.00009 0.00032 2.67362 R59 2.95944 -0.00005 0.00081 -0.00019 0.00062 2.96006 R60 2.06285 0.00005 0.00019 -0.00017 0.00002 2.06287 R61 2.69085 -0.00004 0.00008 -0.00002 0.00005 2.69090 R62 2.06554 0.00003 0.00022 -0.00052 -0.00030 2.06524 R63 2.69985 0.00017 -0.00013 -0.00079 -0.00092 2.69893 R64 1.84128 -0.00007 -0.00009 0.00013 0.00003 1.84132 R65 1.83288 -0.00005 -0.00023 0.00009 -0.00015 1.83274 R66 2.53938 0.00020 -0.00007 0.00024 0.00018 2.53956 R67 2.28765 -0.00012 0.00012 -0.00029 -0.00017 2.28748 R68 2.72660 0.00007 -0.00005 0.00031 0.00026 2.72685 R69 2.06471 -0.00001 0.00013 -0.00037 -0.00025 2.06446 R70 2.06430 -0.00002 0.00010 -0.00025 -0.00015 2.06414 R71 2.05914 0.00000 0.00016 -0.00039 -0.00023 2.05890 R72 2.92499 0.00006 0.00047 0.00043 0.00091 2.92589 R73 2.07145 0.00000 0.00010 -0.00026 -0.00016 2.07129 R74 2.70322 0.00024 0.00013 -0.00010 0.00004 2.70326 R75 2.92292 0.00002 0.00005 -0.00008 -0.00003 2.92289 R76 2.91846 -0.00057 -0.00087 0.00089 0.00000 2.91846 R77 2.07189 -0.00016 0.00017 -0.00031 -0.00015 2.07174 R78 2.75607 -0.00003 0.00026 0.00012 0.00039 2.75647 R79 2.59351 0.00054 0.00010 0.00026 0.00036 2.59387 R80 2.90735 0.00008 -0.00026 -0.00074 -0.00103 2.90633 R81 2.07603 0.00003 0.00056 -0.00087 -0.00031 2.07572 R82 2.68984 -0.00038 -0.00151 0.00051 -0.00100 2.68884 R83 2.90025 0.00012 -0.00048 -0.00010 -0.00058 2.89967 R84 2.07176 -0.00018 0.00025 -0.00045 -0.00020 2.07156 R85 2.67281 0.00032 0.00020 0.00064 0.00084 2.67365 R86 2.07124 0.00000 0.00013 -0.00011 0.00002 2.07127 R87 1.84437 -0.00015 -0.00052 0.00050 -0.00002 1.84435 R88 1.83449 -0.00002 0.00029 0.00020 0.00049 1.83497 R89 1.85052 0.00000 0.00014 0.00010 0.00024 1.85076 R90 2.53023 0.00010 0.00028 -0.00011 0.00017 2.53041 R91 2.28702 -0.00008 -0.00003 -0.00033 -0.00036 2.28665 R92 1.85853 0.00004 0.00009 -0.00039 -0.00030 1.85824 A1 2.16855 -0.00005 -0.00005 -0.00027 -0.00033 2.16822 A2 2.11478 -0.00004 -0.00019 0.00091 0.00072 2.11551 A3 1.99952 0.00008 0.00022 -0.00062 -0.00040 1.99913 A4 1.88560 0.00016 -0.00023 0.00084 0.00061 1.88621 A5 1.95483 0.00003 0.00030 -0.00090 -0.00062 1.95421 A6 1.98867 -0.00036 -0.00040 0.00116 0.00076 1.98943 A7 1.89157 -0.00004 0.00050 -0.00057 -0.00006 1.89150 A8 1.84170 0.00018 0.00019 -0.00017 0.00002 1.84171 A9 1.89590 0.00005 -0.00031 -0.00038 -0.00068 1.89522 A10 1.88935 0.00002 0.00022 -0.00071 -0.00050 1.88885 A11 1.86947 0.00005 0.00001 0.00053 0.00054 1.87001 A12 1.97607 -0.00017 0.00013 0.00025 0.00038 1.97645 A13 1.88271 0.00001 -0.00002 -0.00092 -0.00094 1.88177 A14 1.88637 0.00014 0.00007 0.00014 0.00021 1.88658 A15 1.95686 -0.00004 -0.00041 0.00060 0.00019 1.95706 A16 1.92631 -0.00004 0.00014 0.00035 0.00049 1.92680 A17 1.87441 0.00005 0.00001 -0.00030 -0.00029 1.87412 A18 1.85334 0.00004 -0.00006 -0.00001 -0.00007 1.85327 A19 1.91618 0.00001 0.00010 -0.00081 -0.00070 1.91547 A20 1.96387 -0.00001 0.00024 -0.00001 0.00023 1.96410 A21 1.92687 -0.00005 -0.00044 0.00080 0.00036 1.92722 A22 2.12218 0.00004 -0.00007 0.00048 0.00041 2.12259 A23 2.05830 -0.00002 0.00010 -0.00019 -0.00008 2.05822 A24 2.10205 -0.00002 -0.00006 -0.00028 -0.00034 2.10172 A25 2.03764 -0.00002 0.00039 -0.00103 -0.00065 2.03698 A26 2.11357 -0.00073 -0.00060 -0.00061 -0.00121 2.11235 A27 1.86403 0.00012 -0.00042 0.00136 0.00094 1.86497 A28 1.88001 -0.00001 -0.00020 0.00059 0.00039 1.88040 A29 2.08713 -0.00002 0.00082 -0.00136 -0.00054 2.08658 A30 2.10501 0.00004 -0.00032 0.00032 0.00000 2.10501 A31 2.09098 -0.00002 -0.00048 0.00101 0.00053 2.09151 A32 2.15332 0.00006 0.00068 -0.00112 -0.00044 2.15288 A33 1.82913 0.00002 -0.00029 0.00032 0.00003 1.82917 A34 1.94135 0.00012 -0.00026 0.00041 0.00015 1.94150 A35 1.94849 0.00001 0.00009 -0.00008 0.00001 1.94850 A36 1.90561 -0.00002 0.00004 0.00001 0.00005 1.90566 A37 1.92399 -0.00003 0.00013 -0.00040 -0.00027 1.92372 A38 1.91352 -0.00009 0.00027 -0.00025 0.00002 1.91354 A39 1.89849 -0.00003 0.00019 -0.00184 -0.00165 1.89683 A40 1.90701 -0.00001 0.00020 0.00014 0.00034 1.90735 A41 1.94720 0.00009 -0.00034 0.00115 0.00081 1.94801 A42 1.91637 0.00005 0.00040 0.00000 0.00040 1.91677 A43 1.84759 -0.00001 -0.00026 0.00040 0.00014 1.84772 A44 1.94588 -0.00009 -0.00018 0.00008 -0.00010 1.94579 A45 1.93535 0.00005 -0.00042 0.00074 0.00032 1.93567 A46 1.97344 0.00004 0.00011 0.00003 0.00014 1.97357 A47 1.85648 0.00004 0.00067 -0.00065 0.00002 1.85651 A48 1.83268 -0.00005 0.00011 -0.00036 -0.00026 1.83242 A49 1.90700 -0.00004 -0.00064 0.00026 -0.00038 1.90662 A50 1.95961 -0.00004 0.00010 0.00004 0.00014 1.95975 A51 1.91575 -0.00003 -0.00007 0.00004 -0.00003 1.91572 A52 1.88778 0.00002 0.00013 0.00009 0.00021 1.88799 A53 1.96400 -0.00002 0.00054 -0.00079 -0.00025 1.96375 A54 1.89755 -0.00002 -0.00038 0.00028 -0.00010 1.89745 A55 1.86391 0.00003 -0.00029 0.00007 -0.00022 1.86368 A56 1.93402 0.00002 0.00004 0.00035 0.00039 1.93441 A57 1.95116 -0.00005 0.00003 0.00013 0.00017 1.95133 A58 1.89287 -0.00001 -0.00051 0.00088 0.00038 1.89325 A59 1.89707 0.00012 -0.00073 0.00055 -0.00017 1.89689 A60 1.90560 0.00009 0.00014 -0.00050 -0.00036 1.90524 A61 1.94207 -0.00011 -0.00029 -0.00005 -0.00034 1.94173 A62 1.87280 -0.00004 0.00139 -0.00103 0.00036 1.87317 A63 1.85904 0.00014 0.00025 0.00043 0.00069 1.85973 A64 1.92833 -0.00023 0.00005 -0.00054 -0.00049 1.92784 A65 1.92332 0.00007 -0.00060 0.00044 -0.00016 1.92316 A66 1.91153 0.00006 0.00022 -0.00002 0.00020 1.91173 A67 1.91417 -0.00002 0.00012 -0.00017 -0.00005 1.91412 A68 1.92627 -0.00001 -0.00004 -0.00012 -0.00016 1.92611 A69 1.96837 0.00003 0.00063 -0.00009 0.00053 1.96890 A70 2.01325 -0.00029 -0.00083 0.00054 -0.00029 2.01295 A71 1.85397 0.00002 0.00030 -0.00047 -0.00017 1.85380 A72 1.85335 -0.00005 -0.00210 0.00302 0.00092 1.85427 A73 1.98521 -0.00009 -0.00006 0.00022 0.00016 1.98537 A74 2.12660 -0.00013 0.00023 -0.00121 -0.00098 2.12562 A75 2.17097 0.00022 -0.00017 0.00095 0.00078 2.17175 A76 2.00897 -0.00001 0.00006 -0.00014 -0.00007 2.00890 A77 1.92591 0.00001 0.00017 -0.00005 0.00012 1.92603 A78 1.83920 -0.00002 -0.00009 0.00022 0.00013 1.83933 A79 1.92683 -0.00001 -0.00009 0.00012 0.00003 1.92686 A80 1.93237 0.00001 -0.00001 -0.00008 -0.00009 1.93228 A81 1.90544 0.00000 0.00003 -0.00007 -0.00004 1.90541 A82 1.93363 0.00000 -0.00002 -0.00013 -0.00016 1.93347 A83 1.88340 -0.00006 0.00095 -0.00201 -0.00106 1.88234 A84 1.90359 -0.00016 -0.00023 0.00042 0.00018 1.90378 A85 1.95680 0.00012 -0.00025 0.00184 0.00159 1.95839 A86 1.90735 0.00002 -0.00035 0.00059 0.00024 1.90760 A87 1.85992 0.00001 -0.00039 -0.00011 -0.00050 1.85942 A88 1.95073 0.00008 0.00029 -0.00081 -0.00052 1.95021 A89 1.93668 0.00000 -0.00018 -0.00046 -0.00064 1.93604 A90 1.95968 -0.00010 0.00034 0.00115 0.00149 1.96117 A91 1.88892 -0.00026 -0.00066 -0.00129 -0.00196 1.88697 A92 1.82417 0.00000 0.00013 -0.00010 0.00004 1.82420 A93 1.93396 0.00000 -0.00015 0.00018 0.00003 1.93400 A94 1.92063 0.00039 0.00056 0.00060 0.00116 1.92178 A95 1.91206 -0.00010 0.00032 0.00034 0.00065 1.91271 A96 1.87558 0.00003 0.00006 -0.00027 -0.00021 1.87537 A97 1.96181 -0.00001 -0.00008 0.00015 0.00008 1.96188 A98 1.88975 0.00000 -0.00015 -0.00025 -0.00040 1.88935 A99 1.88814 0.00011 0.00022 0.00027 0.00049 1.88863 A100 1.93534 -0.00003 -0.00038 -0.00025 -0.00063 1.93471 A101 1.93348 0.00026 -0.00014 0.00105 0.00090 1.93438 A102 1.90792 -0.00007 -0.00018 0.00023 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D209 -2.55038 -0.00021 0.00247 0.00645 0.00890 -2.54148 D210 1.63855 -0.00022 0.00316 0.00573 0.00891 1.64745 D211 -0.43754 -0.00004 0.00349 0.00569 0.00917 -0.42837 D212 1.16875 -0.00015 -0.00077 -0.00260 -0.00343 1.16532 D213 -0.92303 0.00014 0.00109 -0.00445 -0.00338 -0.92641 D214 -2.95994 0.00018 0.00235 -0.00420 -0.00190 -2.96183 D215 0.58375 -0.00014 -0.00259 0.00195 -0.00066 0.58309 D216 2.71840 -0.00020 -0.00343 0.00266 -0.00078 2.71763 D217 -1.53052 -0.00015 -0.00477 0.00288 -0.00185 -1.53237 D218 -0.61512 -0.00012 -0.00484 -0.00668 -0.01153 -0.62665 D219 1.41916 -0.00014 -0.00512 -0.00716 -0.01229 1.40687 D220 -2.85434 -0.00017 -0.00524 -0.00839 -0.01364 -2.86798 D221 1.47294 0.00002 -0.00514 -0.00616 -0.01131 1.46163 D222 -2.77596 0.00000 -0.00541 -0.00664 -0.01208 -2.78804 D223 -0.76628 -0.00003 -0.00554 -0.00786 -0.01342 -0.77970 D224 -2.70072 0.00041 -0.00460 -0.00610 -0.01069 -2.71141 D225 -0.66643 0.00039 -0.00488 -0.00658 -0.01146 -0.67789 D226 1.34325 0.00036 -0.00500 -0.00781 -0.01280 1.33044 D227 -3.00103 0.00008 0.06350 0.04142 0.10498 -2.89605 D228 -0.87479 0.00021 0.06357 0.04059 0.10411 -0.77068 D229 1.22416 0.00038 0.06378 0.04110 0.10487 1.32903 D230 -1.01458 -0.00007 0.00060 0.00421 0.00479 -1.00979 D231 1.07212 -0.00008 0.00112 0.00342 0.00450 1.07662 D232 -3.12703 -0.00011 0.00109 0.00209 0.00316 -3.12387 D233 -3.04632 0.00005 0.00047 0.00385 0.00434 -3.04198 D234 -0.95962 0.00004 0.00100 0.00307 0.00404 -0.95557 D235 1.12441 0.00000 0.00097 0.00173 0.00271 1.12712 D236 1.19531 -0.00009 -0.00076 0.00475 0.00399 1.19930 D237 -3.00118 -0.00011 -0.00024 0.00396 0.00369 -2.99748 D238 -0.91715 -0.00014 -0.00027 0.00263 0.00236 -0.91479 D239 1.10034 0.00007 0.00244 -0.00122 0.00119 1.10153 D240 -1.10602 0.00003 0.00295 -0.00224 0.00076 -1.10526 D241 3.12206 -0.00008 0.00222 -0.00145 0.00077 3.12283 D242 -0.01433 -0.00003 0.00118 -0.00181 -0.00063 -0.01496 D243 -3.12935 0.00006 0.00213 0.00048 0.00261 -3.12674 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.113351 0.001800 NO RMS Displacement 0.016405 0.001200 NO Predicted change in Energy=-5.773685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:48:44 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 -7.468011 0.097506 1.006122 2 6 0 -5.959525 0.145654 -0.829023 3 6 0 -6.664977 1.424442 -1.310137 4 6 0 -8.171893 1.259163 -1.073384 5 6 0 -8.429114 0.714695 0.303297 6 1 0 -6.500744 1.496626 -2.395059 7 1 0 -8.630347 2.252685 -1.171262 8 1 0 -9.397814 0.844984 0.773176 9 1 0 -6.355416 -0.699072 -1.406168 10 8 0 -6.195378 -0.105211 0.553778 11 8 0 -4.562501 0.138635 -1.057010 12 8 0 -6.239531 2.583900 -0.630261 13 1 0 -5.373381 2.835343 -1.012200 14 8 0 -8.646619 0.383405 -2.109733 15 1 0 -9.506851 0.033154 -1.829682 16 6 0 -7.721798 -0.400973 2.405923 17 8 0 -7.044104 -1.472030 2.863017 18 8 0 -8.517384 0.160273 3.125320 19 6 0 -6.435371 -2.453444 1.998572 20 1 0 -6.442019 -3.378404 2.578506 21 1 0 -7.022290 -2.596692 1.086540 22 1 0 -5.413393 -2.180073 1.737247 23 6 0 -2.383970 -0.359498 -0.222571 24 6 0 -0.917923 1.396623 -0.826069 25 6 0 -1.769118 2.252352 0.144046 26 6 0 -3.259251 2.018148 -0.129420 27 6 0 -3.640222 0.503377 -0.016757 28 1 0 -1.824843 -0.393857 0.716777 29 1 0 -1.538876 3.310806 -0.040525 30 1 0 -3.839111 2.589079 0.599988 31 1 0 -4.072590 0.293601 0.958612 32 1 0 -0.703364 1.947331 -1.746744 33 8 0 -1.574132 0.222267 -1.248102 34 8 0 0.299789 1.120024 -0.152036 35 8 0 -1.544350 1.916508 1.505594 36 1 0 -0.581820 1.838477 1.610386 37 8 0 -3.574976 2.537841 -1.426194 38 1 0 -3.680939 1.765306 -2.011111 39 6 0 -2.742024 -1.802331 -0.546551 40 8 0 -2.162355 -2.264435 -1.660744 41 8 0 -3.462163 -2.459792 0.175521 42 6 0 -2.455376 -3.638051 -1.977077 43 1 0 -3.529908 -3.773739 -2.122357 44 1 0 -1.912654 -3.844496 -2.899304 45 1 0 -2.116281 -4.294950 -1.172349 46 6 0 2.668624 0.958215 -0.513020 47 6 0 3.501989 -1.053734 0.407747 48 6 0 2.614649 -1.736467 -0.668877 49 6 0 1.212062 -1.111295 -0.652199 50 6 0 1.285476 0.429099 -0.926776 51 1 0 3.372152 0.729839 -1.323159 52 1 0 2.522187 -2.795844 -0.395883 53 1 0 0.597377 -1.582754 -1.421308 54 1 0 1.129423 0.631837 -1.989288 55 1 0 3.417083 -1.569059 1.367622 56 8 0 3.088819 0.287019 0.682952 57 8 0 4.830494 -1.065634 -0.049384 58 8 0 3.145441 -1.596942 -1.972909 59 1 0 3.998758 -2.067318 -1.977211 60 8 0 0.601884 -1.401885 0.601161 61 1 0 0.708981 -0.619192 1.163761 62 6 0 2.678901 2.469700 -0.343978 63 8 0 3.354110 2.872775 0.745806 64 8 0 2.173353 3.213371 -1.154310 65 6 0 3.435737 4.302529 0.922885 66 1 0 3.962596 4.759325 0.081911 67 1 0 2.434390 4.732762 0.995803 68 1 0 3.987335 4.447354 1.851232 69 6 0 7.083174 -1.919331 0.178142 70 6 0 7.549838 0.342677 -0.542144 71 6 0 6.793868 0.999474 0.633541 72 6 0 6.290735 -0.052227 1.636592 73 6 0 5.852779 -1.331827 0.911796 74 1 0 7.570871 -2.633852 0.851201 75 1 0 5.932950 1.548894 0.229198 76 1 0 7.140341 -0.317836 2.276374 77 1 0 5.481085 -2.061468 1.640376 78 1 0 6.864245 0.157519 -1.377364 79 8 0 8.087752 -0.943024 -0.111668 80 8 0 8.590581 1.107065 -1.007594 81 1 0 8.957071 1.578557 -0.235625 82 8 0 7.691076 1.901250 1.271023 83 1 0 7.297278 2.136952 2.126746 84 8 0 5.313342 0.495284 2.500710 85 1 0 4.542217 0.761377 1.958727 86 6 0 6.714288 -2.701124 -1.104467 87 8 0 7.580267 -2.509369 -2.107623 88 8 0 5.760071 -3.439989 -1.192532 89 1 0 8.260976 -1.881931 -1.776100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1341293 0.0223894 0.0212069 Leave Link 202 at Sat Mar 29 11:48:44 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7763.7461863225 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:48:44 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-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= 702 708 720 727 737 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:48:47 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:48:47 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000149 -0.000123 0.001383 Rot= 1.000000 0.000209 0.000002 -0.000118 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= -2856.86049001337 Leave Link 401 at Sat Mar 29 11:48:53 2014, MaxMem= 1048576000 cpu: 43.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.96657712201 DIIS: error= 9.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96657712201 IErMin= 1 ErrMin= 9.68D-04 ErrMax= 9.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.360 Goal= None Shift= 0.000 RMSDP=7.87D-05 MaxDP=1.32D-02 OVMax= 1.04D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.87D-05 CP: 1.00D+00 E= -2856.96853245585 Delta-E= -0.001955333839 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96853245585 IErMin= 2 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.462D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.462D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=1.59D-03 DE=-1.96D-03 OVMax= 1.75D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 1.08D+00 E= -2856.96853920675 Delta-E= -0.000006750899 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96853920675 IErMin= 2 ErrMin= 1.08D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 2.17D-05 IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 Coeff-Com: -0.430D-01 0.603D+00 0.440D+00 Coeff-En: 0.000D+00 0.406D+00 0.594D+00 Coeff: -0.203D-01 0.499D+00 0.521D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.66D-06 MaxDP=8.55D-04 DE=-6.75D-06 OVMax= 1.07D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96856613522 Delta-E= -0.000026928472 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96856613522 IErMin= 1 ErrMin= 7.23D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.66D-06 MaxDP=8.55D-04 DE=-2.69D-05 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -2856.96855468717 Delta-E= 0.000011448052 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96856613522 IErMin= 1 ErrMin= 7.23D-05 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 1.41D-05 IDIUse=3 WtCom= 4.39D-01 WtEn= 5.61D-01 Coeff-Com: 0.613D+00 0.387D+00 Coeff-En: 0.668D+00 0.332D+00 Coeff: 0.644D+00 0.356D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=7.21D-04 DE= 1.14D-05 OVMax= 1.11D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 9.22D-01 E= -2856.96857727612 Delta-E= -0.000022588953 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96857727612 IErMin= 3 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-01 0.135D+00 0.800D+00 Coeff: 0.652D-01 0.135D+00 0.800D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.33D-04 DE=-2.26D-05 OVMax= 2.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 9.37D-01 8.94D-01 E= -2856.96857746691 Delta-E= -0.000000190792 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96857746691 IErMin= 4 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-07 BMatP= 7.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-02 0.596D-01 0.531D+00 0.414D+00 Coeff: -0.497D-02 0.596D-01 0.531D+00 0.414D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=8.94D-05 DE=-1.91D-07 OVMax= 6.75D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 9.39D-01 9.03D-01 4.24D-01 E= -2856.96857786240 Delta-E= -0.000000395485 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96857786240 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 5.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.309D-01 0.279D+00 0.223D+00 0.471D+00 Coeff: -0.323D-02 0.309D-01 0.279D+00 0.223D+00 0.471D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.70D-08 MaxDP=6.20D-06 DE=-3.95D-07 OVMax= 1.23D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.45D-08 CP: 1.00D+00 9.39D-01 9.03D-01 4.30D-01 7.51D-01 E= -2856.96857786459 Delta-E= -0.000000002194 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96857786459 IErMin= 6 ErrMin= 6.53D-07 ErrMax= 6.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.925D-02 0.848D-01 0.701D-01 0.302D+00 0.535D+00 Coeff: -0.120D-02 0.925D-02 0.848D-01 0.701D-01 0.302D+00 0.535D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=3.10D-06 DE=-2.19D-09 OVMax= 4.71D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 9.39D-01 9.03D-01 4.30D-01 8.06D-01 CP: 7.25D-01 E= -2856.96857786489 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96857786489 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-11 BMatP= 5.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-03 0.136D-02 0.130D-01 0.117D-01 0.111D+00 0.302D+00 Coeff-Com: 0.561D+00 Coeff: -0.271D-03 0.136D-02 0.130D-01 0.117D-01 0.111D+00 0.302D+00 Coeff: 0.561D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=8.42D-07 DE=-3.04D-10 OVMax= 1.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.08D-09 CP: 1.00D+00 9.39D-01 9.03D-01 4.31D-01 8.18D-01 CP: 7.63D-01 7.02D-01 E= -2856.96857786486 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96857786489 IErMin= 8 ErrMin= 5.37D-08 ErrMax= 5.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-12 BMatP= 5.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-04-0.631D-03-0.558D-02-0.407D-02 0.177D-01 0.917D-01 Coeff-Com: 0.326D+00 0.574D+00 Coeff: 0.252D-04-0.631D-03-0.558D-02-0.407D-02 0.177D-01 0.917D-01 Coeff: 0.326D+00 0.574D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.63D-09 MaxDP=2.72D-07 DE= 3.27D-11 OVMax= 3.64D-07 SCF Done: E(RB3LYP) = -2856.96857786 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832472048079D+03 PE=-2.221978459290D+04 EE= 8.766597780637D+03 Leave Link 502 at Sat Mar 29 11:51:56 2014, MaxMem= 1048576000 cpu: 1462.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:51:57 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:51:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:52:52 2014, MaxMem= 1048576000 cpu: 438.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.17928176D+00 1.55155724D-02-2.54546608D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065666 -0.000337529 0.000077787 2 6 0.000001266 -0.000176169 0.000182390 3 6 -0.000191582 0.000018480 0.000086989 4 6 0.000160611 0.000028763 0.000133975 5 6 0.000029088 0.000071143 -0.000012222 6 1 0.000064469 0.000020427 -0.000042294 7 1 -0.000056009 0.000009880 -0.000061077 8 1 -0.000041026 0.000007541 0.000009196 9 1 -0.000074395 -0.000031974 -0.000050659 10 8 0.000169010 0.000254431 -0.000195042 11 8 0.000149716 0.000123639 -0.000003940 12 8 0.000183211 -0.000022502 -0.000205189 13 1 -0.000062423 -0.000145815 0.000114013 14 8 -0.000066493 0.000054125 -0.000015775 15 1 0.000010347 0.000007581 0.000025784 16 6 -0.000044896 0.000236556 -0.000047362 17 8 0.000260011 -0.000033436 -0.000102883 18 8 -0.000065616 -0.000128713 0.000016815 19 6 -0.000328131 0.000070324 0.000118940 20 1 -0.000002288 -0.000084987 0.000033499 21 1 0.000068078 -0.000008846 -0.000019425 22 1 0.000032771 0.000011951 -0.000010569 23 6 0.000280288 0.000101714 -0.000139626 24 6 -0.000240371 -0.000180030 -0.000180995 25 6 -0.000189718 0.000035174 0.000136391 26 6 -0.000027833 -0.000176820 0.000102258 27 6 -0.000361951 0.000221683 -0.000183401 28 1 0.000007285 -0.000063089 -0.000027261 29 1 -0.000006314 -0.000027589 -0.000002298 30 1 -0.000003406 0.000120204 -0.000026641 31 1 0.000052249 -0.000023915 0.000026355 32 1 0.000045317 0.000010089 -0.000022954 33 8 0.000020780 -0.000104274 0.000132462 34 8 0.000352865 -0.000146593 0.000050848 35 8 0.000027639 -0.000064507 -0.000065137 36 1 -0.000028202 0.000052885 0.000088042 37 8 -0.000020347 -0.000022433 -0.000223356 38 1 0.000032985 0.000098081 0.000238686 39 6 0.000360860 0.000019022 -0.000097978 40 8 -0.000141118 0.000174364 0.000117073 41 8 -0.000165425 -0.000053740 0.000084426 42 6 -0.000011827 -0.000066593 -0.000012232 43 1 -0.000044464 -0.000000983 0.000002058 44 1 0.000029172 0.000014527 -0.000029777 45 1 0.000014452 0.000005780 0.000033168 46 6 -0.000092920 -0.000084113 0.000501007 47 6 -0.000145151 0.000093485 0.000077124 48 6 -0.000136792 -0.000124155 -0.000108934 49 6 -0.000094694 0.000338824 -0.000277426 50 6 0.000204511 0.000008824 0.000296784 51 1 0.000083784 -0.000045146 -0.000001118 52 1 -0.000000131 0.000016646 0.000078100 53 1 -0.000076863 -0.000070071 -0.000085079 54 1 -0.000142813 0.000002177 -0.000099549 55 1 -0.000004038 -0.000105827 0.000012170 56 8 -0.000208308 0.000151693 -0.000498552 57 8 0.000004095 -0.000216027 -0.000017687 58 8 0.000014031 -0.000076826 0.000169763 59 1 -0.000099916 0.000104269 -0.000031867 60 8 0.000732696 -0.000248521 0.000278259 61 1 -0.000399129 0.000197866 -0.000186552 62 6 0.000196589 -0.000162701 -0.000338233 63 8 -0.000049966 0.000081030 0.000122566 64 8 -0.000137970 0.000156161 0.000111729 65 6 -0.000021304 -0.000013205 -0.000022468 66 1 0.000011818 0.000010175 -0.000049035 67 1 -0.000036716 0.000018600 0.000013421 68 1 0.000033386 0.000004738 0.000046439 69 6 -0.000034287 0.000022509 0.000004852 70 6 0.000023244 0.000250100 -0.000000935 71 6 0.000004664 -0.000563363 -0.000189619 72 6 -0.000172379 0.000077710 0.000088605 73 6 0.000129515 -0.000193579 -0.000136415 74 1 0.000005058 0.000036975 0.000146815 75 1 0.000010105 0.000167673 -0.000022342 76 1 0.000055328 0.000079885 0.000011008 77 1 -0.000032862 -0.000016562 -0.000017329 78 1 -0.000105170 -0.000014955 0.000158599 79 8 0.000104479 0.000029423 -0.000048351 80 8 0.000128093 -0.000093501 0.000173587 81 1 -0.000065927 0.000076706 -0.000137331 82 8 0.000322520 -0.000054730 0.000029450 83 1 -0.000050925 0.000291108 -0.000033676 84 8 -0.000115531 -0.000151159 0.000092407 85 1 0.000069065 0.000052188 -0.000063491 86 6 -0.000032328 0.000041803 -0.000010591 87 8 -0.000001379 -0.000076632 -0.000128118 88 8 -0.000095616 -0.000001097 0.000068655 89 1 0.000107163 0.000133780 -0.000009701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732696 RMS 0.000142811 Leave Link 716 at Sat Mar 29 11:52:52 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398647 RMS 0.000092337 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 = .92337D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -4.64D-05 DEPred=-5.77D-05 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 1.4399D+00 6.2645D-01 Trust test= 8.03D-01 RLast= 2.09D-01 DXMaxT set to 8.56D-01 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 ITU= 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00104 0.00353 0.00387 0.00391 0.00429 Eigenvalues --- 0.00489 0.00502 0.00558 0.00591 0.00609 Eigenvalues --- 0.00679 0.00725 0.00824 0.01006 0.01122 Eigenvalues --- 0.01242 0.01279 0.01297 0.01365 0.01374 Eigenvalues --- 0.01404 0.01479 0.01493 0.01511 0.01544 Eigenvalues --- 0.01548 0.01562 0.01633 0.01700 0.01734 Eigenvalues --- 0.01869 0.01903 0.02088 0.02166 0.02204 Eigenvalues --- 0.02301 0.02369 0.02527 0.02853 0.03050 Eigenvalues --- 0.03082 0.03327 0.03691 0.03705 0.03819 Eigenvalues --- 0.03858 0.04249 0.04319 0.04424 0.04456 Eigenvalues --- 0.04526 0.04603 0.04658 0.04782 0.04812 Eigenvalues --- 0.04858 0.04869 0.04899 0.04957 0.05008 Eigenvalues --- 0.05068 0.05166 0.05285 0.05304 0.05320 Eigenvalues --- 0.05463 0.05546 0.05645 0.05761 0.05800 Eigenvalues --- 0.05882 0.06004 0.06103 0.06199 0.06318 Eigenvalues --- 0.06535 0.06571 0.06690 0.06733 0.06847 Eigenvalues --- 0.06883 0.06907 0.07032 0.07071 0.07119 Eigenvalues --- 0.07311 0.07413 0.07594 0.07670 0.07918 Eigenvalues --- 0.08295 0.08443 0.08701 0.08994 0.09313 Eigenvalues --- 0.09521 0.09824 0.10070 0.10236 0.10245 Eigenvalues --- 0.10400 0.10691 0.10691 0.10724 0.10811 Eigenvalues --- 0.11515 0.11611 0.12355 0.12520 0.13371 Eigenvalues --- 0.14074 0.15240 0.15450 0.15678 0.15797 Eigenvalues --- 0.15904 0.15937 0.15979 0.15996 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16018 0.16026 Eigenvalues --- 0.16034 0.16047 0.16100 0.16128 0.16237 Eigenvalues --- 0.16300 0.16368 0.16634 0.16812 0.17044 Eigenvalues --- 0.17118 0.17445 0.17574 0.18202 0.18787 Eigenvalues --- 0.19137 0.19412 0.19578 0.20199 0.20456 Eigenvalues --- 0.20652 0.20967 0.21494 0.21790 0.22199 Eigenvalues --- 0.22998 0.23239 0.23897 0.24368 0.24847 Eigenvalues --- 0.24908 0.24998 0.25013 0.25069 0.25111 Eigenvalues --- 0.25255 0.25365 0.25465 0.25905 0.26059 Eigenvalues --- 0.26291 0.26494 0.26753 0.26943 0.27110 Eigenvalues --- 0.27321 0.27535 0.27600 0.27781 0.28090 Eigenvalues --- 0.28158 0.28455 0.28673 0.29380 0.30083 Eigenvalues --- 0.30278 0.30426 0.30497 0.30533 0.30590 Eigenvalues --- 0.30624 0.30651 0.30727 0.30817 0.30851 Eigenvalues --- 0.30882 0.30913 0.31046 0.31061 0.31132 Eigenvalues --- 0.31149 0.31173 0.31325 0.31416 0.31603 Eigenvalues --- 0.31662 0.31727 0.31782 0.31867 0.31935 Eigenvalues --- 0.31940 0.31947 0.32009 0.32190 0.32612 Eigenvalues --- 0.33563 0.33807 0.34242 0.37197 0.38257 Eigenvalues --- 0.38583 0.39013 0.40711 0.40731 0.40818 Eigenvalues --- 0.40929 0.41181 0.41353 0.41412 0.41627 Eigenvalues --- 0.41749 0.42470 0.42686 0.42918 0.43083 Eigenvalues --- 0.43180 0.43294 0.43762 0.43971 0.44222 Eigenvalues --- 0.44830 0.46375 0.46526 0.47526 0.49520 Eigenvalues --- 0.50918 0.51983 0.52288 0.52833 0.53113 Eigenvalues --- 0.53194 0.53357 0.53452 0.53760 0.53834 Eigenvalues --- 0.53922 0.54167 0.54432 0.54646 0.54918 Eigenvalues --- 0.71440 0.73546 0.87731 0.90016 0.90170 Eigenvalues --- 0.90354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-9.86633308D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.30D-05 SmlDif= 1.00D-05 RMS Error= 0.2846320510D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.83301 0.14063 0.01286 -0.00284 0.01634 Iteration 1 RMS(Cart)= 0.00878496 RMS(Int)= 0.00002535 Iteration 2 RMS(Cart)= 0.00004247 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 ITry= 1 IFail=0 DXMaxC= 3.51D-02 DCOld= 1.00D+10 DXMaxT= 8.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53435 0.00007 0.00004 -0.00016 -0.00012 2.53423 R2 2.58092 0.00016 0.00002 0.00008 0.00009 2.58101 R3 2.84862 -0.00003 0.00002 -0.00037 -0.00034 2.84828 R4 2.90578 -0.00009 -0.00003 0.00028 0.00025 2.90603 R5 2.07301 0.00008 0.00007 -0.00019 -0.00012 2.07289 R6 2.69291 -0.00015 -0.00007 0.00010 0.00004 2.69294 R7 2.67495 0.00002 0.00008 -0.00021 -0.00013 2.67482 R8 2.89946 -0.00006 -0.00015 0.00055 0.00040 2.89986 R9 2.07805 0.00005 0.00005 -0.00017 -0.00011 2.07793 R10 2.66416 -0.00014 0.00001 -0.00043 -0.00042 2.66375 R11 2.83954 0.00000 -0.00007 0.00025 0.00019 2.83972 R12 2.07599 0.00004 0.00003 -0.00010 -0.00007 2.07592 R13 2.71643 -0.00003 0.00007 -0.00029 -0.00022 2.71621 R14 2.04941 0.00004 0.00001 0.00002 0.00003 2.04944 R15 2.71606 -0.00007 0.00004 -0.00031 -0.00027 2.71579 R16 1.85089 -0.00014 -0.00005 0.00017 0.00012 1.85100 R17 1.83323 -0.00001 0.00000 0.00001 0.00000 1.83324 R18 2.54613 0.00006 0.00001 0.00002 0.00002 2.54616 R19 2.28765 -0.00001 0.00001 -0.00010 -0.00008 2.28757 R20 2.72605 -0.00016 -0.00010 0.00007 -0.00002 2.72603 R21 2.06311 0.00009 0.00004 0.00000 0.00004 2.06315 R22 2.06733 -0.00002 0.00005 -0.00024 -0.00019 2.06713 R23 2.05925 0.00004 0.00003 -0.00001 0.00003 2.05927 R24 2.90618 0.00024 0.00019 -0.00013 0.00006 2.90624 R25 2.06679 -0.00002 0.00008 -0.00042 -0.00034 2.06645 R26 2.70304 -0.00019 -0.00005 0.00007 0.00002 2.70306 R27 2.87520 -0.00012 -0.00001 -0.00016 -0.00017 2.87503 R28 2.92629 0.00022 0.00003 0.00031 0.00035 2.92663 R29 2.06746 0.00003 0.00006 -0.00029 -0.00023 2.06724 R30 2.66434 -0.00011 0.00005 -0.00004 0.00001 2.66434 R31 2.68158 0.00024 -0.00007 0.00031 0.00024 2.68182 R32 2.89698 -0.00008 -0.00011 0.00028 0.00017 2.89715 R33 2.07647 -0.00003 0.00003 -0.00020 -0.00016 2.07630 R34 2.68389 0.00003 -0.00006 0.00024 0.00018 2.68407 R35 2.95932 -0.00013 -0.00003 -0.00017 -0.00020 2.95911 R36 2.06511 0.00005 0.00006 -0.00026 -0.00021 2.06490 R37 2.70659 0.00001 0.00011 -0.00038 -0.00027 2.70632 R38 2.05476 0.00001 0.00001 -0.00002 -0.00001 2.05475 R39 2.70514 -0.00014 -0.00019 0.00052 0.00033 2.70546 R40 1.83560 -0.00002 -0.00001 0.00015 0.00013 1.83573 R41 1.84204 -0.00023 -0.00001 -0.00023 -0.00025 1.84179 R42 2.52898 -0.00020 0.00007 -0.00054 -0.00047 2.52851 R43 2.29292 0.00018 0.00002 0.00001 0.00003 2.29294 R44 2.72065 0.00005 0.00005 -0.00011 -0.00007 2.72058 R45 2.06503 0.00004 0.00002 -0.00004 -0.00002 2.06501 R46 2.05943 0.00004 0.00003 -0.00008 -0.00005 2.05938 R47 2.06499 0.00002 0.00002 -0.00007 -0.00005 2.06494 R48 2.90567 -0.00010 0.00017 -0.00046 -0.00029 2.90537 R49 2.07305 0.00006 0.00001 0.00016 0.00016 2.07321 R50 2.71057 -0.00040 -0.00007 -0.00015 -0.00022 2.71034 R51 2.87417 0.00008 0.00001 0.00005 0.00006 2.87423 R52 2.93524 -0.00003 0.00011 -0.00006 0.00005 2.93528 R53 2.06502 0.00006 0.00005 -0.00015 -0.00010 2.06492 R54 2.70176 0.00011 0.00014 -0.00036 -0.00022 2.70154 R55 2.65507 0.00025 -0.00011 0.00056 0.00045 2.65552 R56 2.90205 -0.00016 0.00002 -0.00041 -0.00039 2.90166 R57 2.07471 0.00000 0.00002 -0.00009 -0.00007 2.07464 R58 2.67362 -0.00016 -0.00009 -0.00006 -0.00015 2.67346 R59 2.96006 -0.00012 -0.00016 -0.00015 -0.00031 2.95975 R60 2.06287 0.00013 0.00000 0.00015 0.00015 2.06301 R61 2.69090 -0.00005 0.00002 -0.00012 -0.00010 2.69080 R62 2.06524 0.00012 0.00007 -0.00009 -0.00002 2.06522 R63 2.69893 0.00016 0.00020 -0.00048 -0.00028 2.69865 R64 1.84132 -0.00014 -0.00002 0.00001 -0.00001 1.84131 R65 1.83274 0.00001 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-0.01791 0.00555 -0.01236 -2.90841 D228 -0.77068 -0.00018 -0.01776 0.00561 -0.01215 -0.78283 D229 1.32903 -0.00006 -0.01771 0.00576 -0.01195 1.31708 D230 -1.00979 -0.00018 -0.00115 -0.00074 -0.00188 -1.01167 D231 1.07662 -0.00008 -0.00106 -0.00021 -0.00127 1.07535 D232 -3.12387 -0.00011 -0.00081 -0.00109 -0.00190 -3.12578 D233 -3.04198 -0.00006 -0.00100 -0.00072 -0.00173 -3.04370 D234 -0.95557 0.00003 -0.00092 -0.00019 -0.00111 -0.95669 D235 1.12712 0.00000 -0.00067 -0.00108 -0.00175 1.12537 D236 1.19930 -0.00006 -0.00095 -0.00011 -0.00106 1.19824 D237 -2.99748 0.00004 -0.00087 0.00042 -0.00045 -2.99793 D238 -0.91479 0.00001 -0.00062 -0.00047 -0.00108 -0.91587 D239 1.10153 -0.00004 0.00008 -0.00174 -0.00166 1.09987 D240 -1.10526 -0.00004 0.00010 -0.00263 -0.00253 -1.10779 D241 3.12283 -0.00007 0.00007 -0.00197 -0.00189 3.12094 D242 -0.01496 -0.00003 0.00024 -0.00052 -0.00028 -0.01524 D243 -3.12674 -0.00005 -0.00032 0.00224 0.00192 -3.12481 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.035140 0.001800 NO RMS Displacement 0.008788 0.001200 NO Predicted change in Energy=-2.020317D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:52:52 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 -7.470258 0.101318 1.007759 2 6 0 -5.963304 0.145992 -0.828909 3 6 0 -6.666107 1.426268 -1.310362 4 6 0 -8.173306 1.266653 -1.070191 5 6 0 -8.430425 0.721360 0.306291 6 1 0 -6.504289 1.496191 -2.395734 7 1 0 -8.627925 2.262129 -1.165642 8 1 0 -9.398597 0.853046 0.776912 9 1 0 -6.361479 -0.698704 -1.404402 10 8 0 -6.198099 -0.102648 0.554494 11 8 0 -4.566432 0.136691 -1.057316 12 8 0 -6.234943 2.585233 -0.633711 13 1 0 -5.366665 2.830894 -1.014739 14 8 0 -8.654009 0.394446 -2.106615 15 1 0 -9.514520 0.046421 -1.824646 16 6 0 -7.723238 -0.397857 2.407262 17 8 0 -7.045349 -1.469911 2.861760 18 8 0 -8.517201 0.163324 3.128424 19 6 0 -6.447653 -2.454906 1.993714 20 1 0 -6.458992 -3.380695 2.572288 21 1 0 -7.038729 -2.592368 1.083600 22 1 0 -5.424613 -2.188808 1.729007 23 6 0 -2.388704 -0.366406 -0.222535 24 6 0 -0.919543 1.389588 -0.818666 25 6 0 -1.770793 2.242125 0.154499 26 6 0 -3.260712 2.011699 -0.123803 27 6 0 -3.644235 0.497345 -0.015762 28 1 0 -1.831453 -0.403866 0.717600 29 1 0 -1.538587 3.301046 -0.024328 30 1 0 -3.841929 2.582487 0.604470 31 1 0 -4.077154 0.285647 0.958939 32 1 0 -0.704989 1.943313 -1.737388 33 8 0 -1.576632 0.217340 -1.245184 34 8 0 0.298972 1.111003 -0.146633 35 8 0 -1.549697 1.898806 1.514882 36 1 0 -0.587178 1.824590 1.623143 37 8 0 -3.571387 2.534761 -1.420285 38 1 0 -3.671258 1.764339 -2.008831 39 6 0 -2.747947 -1.807869 -0.550848 40 8 0 -2.172569 -2.265638 -1.668750 41 8 0 -3.465372 -2.467624 0.171854 42 6 0 -2.466883 -3.637949 -1.989364 43 1 0 -3.541917 -3.772917 -2.131496 44 1 0 -1.927340 -3.840969 -2.914181 45 1 0 -2.125164 -4.297962 -1.188339 46 6 0 2.667770 0.956791 -0.514322 47 6 0 3.506148 -1.052910 0.407407 48 6 0 2.620878 -1.737065 -0.670055 49 6 0 1.216570 -1.116311 -0.652174 50 6 0 1.285114 0.424451 -0.924994 51 1 0 3.369985 0.728269 -1.325677 52 1 0 2.531670 -2.796963 -0.398139 53 1 0 0.602804 -1.589188 -1.421256 54 1 0 1.125588 0.628375 -1.986751 55 1 0 3.420753 -1.567956 1.367327 56 8 0 3.091584 0.287550 0.681327 57 8 0 4.835304 -1.064933 -0.048555 58 8 0 3.150768 -1.593750 -1.973955 59 1 0 4.007132 -2.058543 -1.978388 60 8 0 0.610279 -1.409247 0.602467 61 1 0 0.699277 -0.619379 1.158207 62 6 0 2.677468 2.468471 -0.346694 63 8 0 3.361076 2.872930 0.737465 64 8 0 2.166607 3.211553 -1.154159 65 6 0 3.444405 4.303023 0.911743 66 1 0 3.962062 4.758729 0.064542 67 1 0 2.443824 4.733127 0.994987 68 1 0 4.005931 4.449127 1.833879 69 6 0 7.088732 -1.914839 0.184029 70 6 0 7.555189 0.345639 -0.541982 71 6 0 6.798431 1.005185 0.631970 72 6 0 6.292921 -0.044021 1.636432 73 6 0 5.856958 -1.326140 0.914442 74 1 0 7.576153 -2.626744 0.860057 75 1 0 5.939286 1.555467 0.225593 76 1 0 7.141048 -0.307667 2.278870 77 1 0 5.485524 -2.054057 1.644861 78 1 0 6.870730 0.158608 -1.377564 79 8 0 8.092875 -0.938844 -0.108168 80 8 0 8.596165 1.109618 -1.007832 81 1 0 8.962388 1.581090 -0.235527 82 8 0 7.696147 1.907228 1.269649 83 1 0 7.295738 2.153170 2.119421 84 8 0 5.313352 0.505150 2.497232 85 1 0 4.544201 0.771120 1.952421 86 6 0 6.721501 -2.701390 -1.096223 87 8 0 7.590981 -2.516690 -2.097730 88 8 0 5.766697 -3.439575 -1.182897 89 1 0 8.272296 -1.889491 -1.767045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1341738 0.0223638 0.0211829 Leave Link 202 at Sat Mar 29 11:52:52 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.8837671795 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:52:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 711 719 727 736 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:52:55 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:52:55 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000756 -0.000587 0.001098 Rot= 1.000000 0.000101 0.000015 -0.000024 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= -2856.86058125545 Leave Link 401 at Sat Mar 29 11:53:00 2014, MaxMem= 1048576000 cpu: 43.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96821729399 DIIS: error= 2.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96821729399 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-04 BMatP= 2.19D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.359 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=3.38D-03 OVMax= 2.66D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.83D-05 CP: 1.00D+00 E= -2856.96858433568 Delta-E= -0.000367041692 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96858433568 IErMin= 2 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-06 BMatP= 2.19D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-01 0.105D+01 Coeff: -0.498D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=4.44D-04 DE=-3.67D-04 OVMax= 5.31D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96859694945 Delta-E= -0.000012613773 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96859694945 IErMin= 1 ErrMin= 6.92D-05 ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=4.44D-04 DE=-1.26D-05 OVMax= 6.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -2856.96859205517 Delta-E= 0.000004894286 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96859694945 IErMin= 1 ErrMin= 6.92D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D+00 0.432D+00 Coeff: 0.568D+00 0.432D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=5.66D-04 DE= 4.89D-06 OVMax= 6.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.73D-06 CP: 1.00D+00 9.24D-01 E= -2856.96860743777 Delta-E= -0.000015382604 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96860743777 IErMin= 3 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-01 0.221D+00 0.700D+00 Coeff: 0.790D-01 0.221D+00 0.700D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.53D-04 DE=-1.54D-05 OVMax= 3.18D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 9.41D-01 8.28D-01 E= -2856.96860815804 Delta-E= -0.000000720269 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96860815804 IErMin= 4 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-07 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.113D+00 0.494D+00 0.394D+00 Coeff: -0.141D-02 0.113D+00 0.494D+00 0.394D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.51D-07 MaxDP=9.20D-05 DE=-7.20D-07 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 9.44D-01 8.37D-01 4.38D-01 E= -2856.96860870328 Delta-E= -0.000000545238 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96860870328 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 7.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-02 0.546D-01 0.244D+00 0.209D+00 0.495D+00 Coeff: -0.280D-02 0.546D-01 0.244D+00 0.209D+00 0.495D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=7.89D-06 DE=-5.45D-07 OVMax= 1.08D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.37D-08 CP: 1.00D+00 9.44D-01 8.33D-01 4.34D-01 5.92D-01 E= -2856.96860870910 Delta-E= -0.000000005823 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96860870910 IErMin= 6 ErrMin= 4.52D-07 ErrMax= 4.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-10 BMatP= 7.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.219D-01 0.984D-01 0.860D-01 0.269D+00 0.526D+00 Coeff: -0.140D-02 0.219D-01 0.984D-01 0.860D-01 0.269D+00 0.526D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=2.26D-06 DE=-5.82D-09 OVMax= 5.14D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 1.00D+00 9.45D-01 8.33D-01 4.33D-01 6.19D-01 CP: 7.65D-01 E= -2856.96860870944 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96860870944 IErMin= 7 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-11 BMatP= 5.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-03 0.619D-02 0.279D-01 0.247D-01 0.965D-01 0.309D+00 Coeff-Com: 0.536D+00 Coeff: -0.488D-03 0.619D-02 0.279D-01 0.247D-01 0.965D-01 0.309D+00 Coeff: 0.536D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.30D-06 DE=-3.40D-10 OVMax= 2.29D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.89D-09 CP: 1.00D+00 9.45D-01 8.33D-01 4.34D-01 6.28D-01 CP: 8.09D-01 7.36D-01 E= -2856.96860870911 Delta-E= 0.000000000331 Rises=F Damp=F DIIS: error= 9.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96860870944 IErMin= 8 ErrMin= 9.86D-08 ErrMax= 9.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 7.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-04-0.112D-03-0.458D-03-0.224D-03 0.109D-01 0.942D-01 Coeff-Com: 0.324D+00 0.571D+00 Coeff: -0.426D-04-0.112D-03-0.458D-03-0.224D-03 0.109D-01 0.942D-01 Coeff: 0.324D+00 0.571D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.72D-09 MaxDP=4.41D-07 DE= 3.31D-10 OVMax= 7.51D-07 SCF Done: E(RB3LYP) = -2856.96860871 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0086 KE= 2.832473181560D+03 PE=-2.221605748266D+04 EE= 8.764731925211D+03 Leave Link 502 at Sat Mar 29 11:55:56 2014, MaxMem= 1048576000 cpu: 1399.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 11:55:57 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 11:55:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 11:56:52 2014, MaxMem= 1048576000 cpu: 437.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.15639930D+00 3.64215162D-02-2.68891805D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011691 -0.000172667 0.000044954 2 6 -0.000062780 -0.000011189 0.000359486 3 6 -0.000228458 -0.000049301 0.000053988 4 6 0.000225888 0.000026193 0.000197019 5 6 0.000021855 0.000076616 -0.000089581 6 1 0.000071521 0.000006523 -0.000103979 7 1 -0.000047761 0.000050041 -0.000072424 8 1 -0.000048652 0.000002107 0.000001085 9 1 -0.000081213 -0.000050564 -0.000115945 10 8 0.000028200 0.000095372 -0.000176600 11 8 0.000225163 0.000072201 -0.000012286 12 8 0.000041119 -0.000000234 -0.000048342 13 1 -0.000106616 -0.000110058 0.000067898 14 8 -0.000062577 -0.000022299 -0.000035997 15 1 0.000008287 0.000015825 0.000017182 16 6 -0.000093979 0.000171675 -0.000065421 17 8 0.000202765 -0.000119201 -0.000086403 18 8 -0.000037791 -0.000065265 0.000031157 19 6 -0.000176004 0.000093604 0.000174818 20 1 -0.000009722 -0.000082550 0.000020811 21 1 -0.000019448 -0.000012383 -0.000051277 22 1 0.000080081 0.000021084 -0.000000153 23 6 0.000239558 0.000014215 -0.000237746 24 6 -0.000237883 0.000014983 -0.000253671 25 6 -0.000193264 -0.000066635 0.000049295 26 6 0.000099413 -0.000275464 0.000157119 27 6 -0.000279306 0.000259009 -0.000103944 28 1 0.000086413 -0.000085473 0.000059326 29 1 0.000058894 -0.000001132 0.000007059 30 1 -0.000024487 0.000105541 0.000025025 31 1 0.000064736 -0.000022428 0.000001854 32 1 0.000028616 0.000123392 -0.000046603 33 8 0.000140274 -0.000144053 0.000215311 34 8 0.000253133 -0.000163041 0.000222535 35 8 0.000190802 -0.000014215 -0.000146676 36 1 -0.000112019 0.000076981 0.000095428 37 8 0.000061990 0.000063515 -0.000326074 38 1 -0.000006654 0.000060352 0.000188521 39 6 0.000347259 0.000072299 0.000056215 40 8 -0.000095026 0.000140181 0.000030648 41 8 -0.000238364 -0.000090758 0.000020581 42 6 -0.000021398 -0.000096885 -0.000018725 43 1 -0.000050894 -0.000001861 -0.000000606 44 1 0.000036772 0.000014220 -0.000045174 45 1 0.000018257 -0.000000678 0.000046349 46 6 0.000017610 -0.000169931 0.000559091 47 6 -0.000118159 -0.000004253 0.000020889 48 6 -0.000144102 -0.000046545 0.000061773 49 6 -0.000097131 0.000334188 -0.000166038 50 6 0.000186245 0.000126904 0.000168234 51 1 0.000049619 0.000019726 -0.000008252 52 1 0.000053671 -0.000016406 0.000029589 53 1 -0.000112035 -0.000033446 -0.000138181 54 1 -0.000154576 -0.000016743 -0.000091792 55 1 -0.000047999 -0.000092451 0.000014486 56 8 -0.000137744 0.000200585 -0.000555395 57 8 -0.000098399 0.000093771 -0.000057251 58 8 0.000131851 -0.000133968 0.000082205 59 1 -0.000173727 0.000058004 0.000006181 60 8 0.000616317 -0.000279502 0.000343018 61 1 -0.000466204 0.000172536 -0.000255005 62 6 0.000318245 -0.000220066 -0.000330114 63 8 -0.000071783 0.000117678 0.000148261 64 8 -0.000303458 0.000152299 0.000054290 65 6 -0.000026253 -0.000082575 -0.000027501 66 1 0.000013204 0.000023040 -0.000063903 67 1 -0.000044621 0.000029482 0.000009778 68 1 0.000034959 0.000003733 0.000072302 69 6 -0.000178681 0.000103296 -0.000066375 70 6 0.000120023 0.000319012 0.000185837 71 6 0.000167842 -0.000485997 -0.000087978 72 6 -0.000268352 0.000007470 0.000108190 73 6 0.000172115 -0.000238510 -0.000068112 74 1 0.000032884 0.000032028 0.000124101 75 1 -0.000128586 0.000162105 -0.000072186 76 1 0.000099325 0.000061203 -0.000008994 77 1 -0.000044676 -0.000014517 0.000009509 78 1 -0.000194217 -0.000006146 0.000141049 79 8 0.000189177 0.000002727 -0.000005401 80 8 0.000187878 -0.000102300 0.000334388 81 1 -0.000078285 0.000078859 -0.000313488 82 8 0.000150873 -0.000217797 -0.000180124 83 1 0.000001041 0.000203412 -0.000024755 84 8 0.000002940 -0.000071040 -0.000033302 85 1 -0.000024803 -0.000033944 -0.000002672 86 6 0.000073992 -0.000208594 0.000201909 87 8 0.000044994 0.000006967 -0.000116127 88 8 -0.000106028 0.000014658 -0.000034970 89 1 0.000046620 0.000233451 -0.000073198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616317 RMS 0.000149077 Leave Link 716 at Sat Mar 29 11:56:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456457 RMS 0.000093603 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 = .93603D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 DE= -3.08D-05 DEPred=-2.02D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 1.4399D+00 1.8795D-01 Trust test= 1.53D+00 RLast= 6.27D-02 DXMaxT set to 8.56D-01 ITU= 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 ITU= 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00048 0.00205 0.00367 0.00398 0.00454 Eigenvalues --- 0.00465 0.00498 0.00547 0.00595 0.00607 Eigenvalues --- 0.00678 0.00768 0.00895 0.01000 0.01137 Eigenvalues --- 0.01240 0.01279 0.01298 0.01342 0.01373 Eigenvalues --- 0.01383 0.01431 0.01485 0.01510 0.01526 Eigenvalues --- 0.01546 0.01566 0.01622 0.01666 0.01741 Eigenvalues --- 0.01875 0.02052 0.02135 0.02183 0.02204 Eigenvalues --- 0.02337 0.02475 0.02593 0.02871 0.03074 Eigenvalues --- 0.03179 0.03396 0.03689 0.03755 0.03865 Eigenvalues --- 0.03907 0.04286 0.04364 0.04454 0.04509 Eigenvalues --- 0.04602 0.04656 0.04729 0.04789 0.04812 Eigenvalues --- 0.04834 0.04898 0.04904 0.05007 0.05047 Eigenvalues --- 0.05094 0.05182 0.05295 0.05313 0.05402 Eigenvalues --- 0.05486 0.05548 0.05665 0.05760 0.05853 Eigenvalues --- 0.05893 0.06073 0.06129 0.06218 0.06318 Eigenvalues --- 0.06540 0.06604 0.06692 0.06735 0.06839 Eigenvalues --- 0.06891 0.06952 0.07041 0.07079 0.07183 Eigenvalues --- 0.07249 0.07414 0.07549 0.07691 0.08014 Eigenvalues --- 0.08347 0.08527 0.08787 0.09029 0.09362 Eigenvalues --- 0.09557 0.09816 0.10070 0.10236 0.10245 Eigenvalues --- 0.10416 0.10690 0.10692 0.10720 0.10867 Eigenvalues --- 0.11534 0.11668 0.12354 0.12516 0.13390 Eigenvalues --- 0.14129 0.15364 0.15465 0.15741 0.15856 Eigenvalues --- 0.15923 0.15955 0.15987 0.15999 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16019 0.16032 Eigenvalues --- 0.16036 0.16050 0.16088 0.16244 0.16281 Eigenvalues --- 0.16371 0.16404 0.16670 0.16899 0.17114 Eigenvalues --- 0.17168 0.17588 0.17796 0.18248 0.18798 Eigenvalues --- 0.19147 0.19404 0.19851 0.20304 0.20415 Eigenvalues --- 0.20718 0.21138 0.21510 0.21815 0.22119 Eigenvalues --- 0.23137 0.23414 0.23911 0.24440 0.24887 Eigenvalues --- 0.24944 0.24998 0.25023 0.25057 0.25173 Eigenvalues --- 0.25252 0.25389 0.25698 0.25993 0.26114 Eigenvalues --- 0.26285 0.26509 0.26892 0.27059 0.27202 Eigenvalues --- 0.27376 0.27554 0.27600 0.27945 0.28055 Eigenvalues --- 0.28387 0.28514 0.28859 0.29606 0.30111 Eigenvalues --- 0.30374 0.30488 0.30519 0.30565 0.30600 Eigenvalues --- 0.30646 0.30678 0.30738 0.30818 0.30858 Eigenvalues --- 0.30889 0.31003 0.31062 0.31131 0.31138 Eigenvalues --- 0.31164 0.31217 0.31287 0.31462 0.31595 Eigenvalues --- 0.31710 0.31781 0.31858 0.31889 0.31935 Eigenvalues --- 0.31941 0.31947 0.32058 0.32300 0.32620 Eigenvalues --- 0.33569 0.33827 0.35830 0.37194 0.38376 Eigenvalues --- 0.38440 0.39555 0.40696 0.40769 0.40881 Eigenvalues --- 0.41009 0.41177 0.41374 0.41512 0.41662 Eigenvalues --- 0.41747 0.42404 0.42727 0.43043 0.43102 Eigenvalues --- 0.43229 0.43694 0.43959 0.44116 0.44510 Eigenvalues --- 0.44960 0.46374 0.46745 0.47899 0.49514 Eigenvalues --- 0.50978 0.51986 0.52321 0.52860 0.53118 Eigenvalues --- 0.53243 0.53457 0.53468 0.53728 0.53794 Eigenvalues --- 0.54087 0.54223 0.54436 0.54799 0.55057 Eigenvalues --- 0.71100 0.76876 0.88197 0.90037 0.90146 Eigenvalues --- 0.90516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.38435618D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.59D-04 SmlDif= 1.00D-05 RMS Error= 0.6630667377D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.29591 -0.58654 -0.13650 -0.54055 -0.03232 Iteration 1 RMS(Cart)= 0.05311107 RMS(Int)= 0.00156705 Iteration 2 RMS(Cart)= 0.00181063 RMS(Int)= 0.00002354 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00002280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002280 ITry= 1 IFail=0 DXMaxC= 3.14D-01 DCOld= 1.00D+10 DXMaxT= 8.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53423 0.00007 -0.00036 -0.00042 -0.00077 2.53346 R2 2.58101 0.00009 0.00000 0.00039 0.00039 2.58140 R3 2.84828 0.00002 -0.00072 -0.00145 -0.00217 2.84611 R4 2.90603 -0.00002 0.00045 0.00017 0.00061 2.90664 R5 2.07289 0.00013 -0.00060 -0.00020 -0.00080 2.07209 R6 2.69294 -0.00011 0.00048 0.00022 0.00070 2.69364 R7 2.67482 0.00030 -0.00067 -0.00006 -0.00073 2.67408 R8 2.89986 -0.00015 0.00116 0.00116 0.00232 2.90218 R9 2.07793 0.00011 -0.00060 -0.00019 -0.00079 2.07714 R10 2.66375 -0.00010 -0.00065 -0.00161 -0.00226 2.66149 R11 2.83972 -0.00009 0.00059 0.00077 0.00137 2.84109 R12 2.07592 0.00007 -0.00033 -0.00014 -0.00047 2.07545 R13 2.71621 0.00004 -0.00054 -0.00106 -0.00160 2.71461 R14 2.04944 0.00004 0.00000 0.00016 0.00016 2.04961 R15 2.71579 -0.00001 -0.00083 -0.00093 -0.00176 2.71403 R16 1.85100 -0.00015 0.00044 0.00045 0.00089 1.85189 R17 1.83324 -0.00001 0.00004 0.00000 0.00004 1.83327 R18 2.54616 0.00014 0.00018 0.00043 0.00061 2.54677 R19 2.28757 0.00001 -0.00023 -0.00034 -0.00057 2.28700 R20 2.72603 -0.00015 0.00056 0.00001 0.00057 2.72661 R21 2.06315 0.00008 -0.00011 0.00009 -0.00002 2.06313 R22 2.06713 0.00006 -0.00063 -0.00054 -0.00117 2.06596 R23 2.05927 0.00008 -0.00014 0.00023 0.00009 2.05936 R24 2.90624 0.00026 -0.00073 -0.00019 -0.00092 2.90532 R25 2.06645 0.00010 -0.00093 -0.00119 -0.00212 2.06433 R26 2.70306 -0.00019 0.00050 0.00013 0.00063 2.70369 R27 2.87503 -0.00006 -0.00020 -0.00073 -0.00093 2.87410 R28 2.92663 0.00000 0.00031 0.00062 0.00094 2.92757 R29 2.06724 0.00011 -0.00071 -0.00072 -0.00143 2.06580 R30 2.66434 -0.00013 0.00002 -0.00061 -0.00058 2.66376 R31 2.68182 0.00004 0.00021 0.00135 0.00156 2.68338 R32 2.89715 -0.00008 0.00122 0.00085 0.00207 2.89921 R33 2.07630 0.00001 -0.00039 -0.00054 -0.00093 2.07537 R34 2.68407 -0.00005 0.00052 0.00075 0.00127 2.68534 R35 2.95911 -0.00001 -0.00019 -0.00057 -0.00076 2.95835 R36 2.06490 0.00009 -0.00078 -0.00069 -0.00148 2.06343 R37 2.70632 0.00016 -0.00081 -0.00100 -0.00181 2.70451 R38 2.05475 -0.00002 -0.00007 -0.00026 -0.00032 2.05442 R39 2.70546 -0.00021 0.00120 0.00208 0.00328 2.70875 R40 1.83573 -0.00011 0.00046 0.00036 0.00082 1.83655 R41 1.84179 -0.00016 -0.00041 -0.00094 -0.00135 1.84044 R42 2.52851 -0.00007 -0.00092 -0.00210 -0.00301 2.52549 R43 2.29294 0.00020 -0.00013 0.00029 0.00016 2.29310 R44 2.72058 0.00009 -0.00035 -0.00015 -0.00050 2.72008 R45 2.06501 0.00005 -0.00017 -0.00007 -0.00025 2.06476 R46 2.05938 0.00006 -0.00028 -0.00021 -0.00049 2.05889 R47 2.06494 0.00004 -0.00023 -0.00019 -0.00042 2.06452 R48 2.90537 -0.00018 -0.00144 -0.00219 -0.00363 2.90174 R49 2.07321 0.00003 0.00016 0.00077 0.00093 2.07414 R50 2.71034 -0.00042 0.00041 -0.00168 -0.00126 2.70909 R51 2.87423 0.00001 -0.00006 -0.00028 -0.00034 2.87389 R52 2.93528 -0.00007 -0.00002 -0.00039 -0.00042 2.93486 R53 2.06492 0.00006 -0.00045 -0.00051 -0.00096 2.06396 R54 2.70154 0.00012 -0.00096 -0.00132 -0.00229 2.69924 R55 2.65552 0.00016 0.00125 0.00189 0.00313 2.65865 R56 2.90166 -0.00005 -0.00052 -0.00143 -0.00194 2.89972 R57 2.07464 0.00002 -0.00023 -0.00022 -0.00045 2.07419 R58 2.67346 -0.00010 0.00000 -0.00035 -0.00035 2.67311 R59 2.95975 -0.00006 -0.00011 -0.00076 -0.00088 2.95887 R60 2.06301 0.00017 0.00009 0.00112 0.00121 2.06422 R61 2.69080 0.00004 -0.00043 0.00007 -0.00036 2.69044 R62 2.06522 0.00011 -0.00049 -0.00018 -0.00067 2.06455 R63 2.69865 0.00025 -0.00128 -0.00163 -0.00291 2.69574 R64 1.84131 -0.00018 0.00015 -0.00026 -0.00010 1.84120 R65 1.83280 -0.00005 0.00017 -0.00003 0.00014 1.83294 R66 2.53977 0.00010 0.00031 0.00102 0.00133 2.54110 R67 2.28739 0.00018 -0.00028 -0.00018 -0.00046 2.28692 R68 2.72703 -0.00003 0.00050 0.00071 0.00121 2.72823 R69 2.06438 0.00006 -0.00040 -0.00036 -0.00076 2.06362 R70 2.06412 0.00005 -0.00021 -0.00011 -0.00032 2.06379 R71 2.05884 0.00008 -0.00039 -0.00024 -0.00063 2.05821 R72 2.92593 0.00002 0.00045 0.00092 0.00137 2.92730 R73 2.07130 0.00007 -0.00017 0.00006 -0.00011 2.07119 R74 2.70320 0.00005 -0.00019 -0.00029 -0.00048 2.70272 R75 2.92301 -0.00002 0.00012 0.00035 0.00047 2.92349 R76 2.91891 -0.00038 0.00224 0.00115 0.00339 2.92229 R77 2.07153 0.00001 -0.00044 -0.00066 -0.00110 2.07043 R78 2.75615 -0.00012 -0.00031 -0.00103 -0.00134 2.75481 R79 2.59403 0.00006 0.00043 0.00062 0.00105 2.59508 R80 2.90632 0.00015 -0.00131 -0.00089 -0.00221 2.90412 R81 2.07533 0.00021 -0.00138 -0.00101 -0.00239 2.07294 R82 2.68993 0.00000 0.00187 0.00332 0.00519 2.69512 R83 2.90007 0.00003 0.00009 0.00043 0.00052 2.90060 R84 2.07143 0.00006 -0.00039 -0.00030 -0.00069 2.07074 R85 2.67389 -0.00005 0.00081 0.00133 0.00213 2.67603 R86 2.07125 0.00003 -0.00004 0.00001 -0.00003 2.07121 R87 1.84465 -0.00024 0.00089 0.00064 0.00154 1.84618 R88 1.83501 0.00003 0.00027 0.00053 0.00079 1.83580 R89 1.85073 0.00001 0.00005 0.00011 0.00016 1.85089 R90 2.53049 0.00023 0.00012 0.00082 0.00094 2.53143 R91 2.28655 0.00008 -0.00044 -0.00056 -0.00100 2.28555 R92 1.85821 0.00016 -0.00045 -0.00022 -0.00066 1.85754 A1 2.16801 -0.00004 -0.00037 -0.00130 -0.00173 2.16628 A2 2.11605 -0.00008 0.00167 0.00283 0.00453 2.12058 A3 1.99876 0.00012 -0.00132 -0.00162 -0.00291 1.99585 A4 1.88699 -0.00003 0.00158 0.00217 0.00375 1.89075 A5 1.95400 -0.00001 -0.00095 -0.00200 -0.00302 1.95097 A6 1.98884 -0.00007 -0.00001 -0.00188 -0.00188 1.98695 A7 1.89140 -0.00001 -0.00088 0.00040 -0.00047 1.89093 A8 1.84264 0.00000 0.00125 0.00297 0.00421 1.84685 A9 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D101 -0.39373 0.00000 -0.00275 -0.00692 -0.00966 -0.40339 D102 1.71432 -0.00003 -0.00436 -0.01106 -0.01542 1.69890 D103 1.75005 0.00003 -0.00485 -0.01196 -0.01681 1.73324 D104 -2.48930 -0.00001 -0.00400 -0.00964 -0.01364 -2.50294 D105 -0.38126 -0.00004 -0.00561 -0.01378 -0.01939 -0.40065 D106 -0.31362 -0.00001 -0.00261 -0.01047 -0.01308 -0.32670 D107 1.73022 -0.00005 -0.00176 -0.00815 -0.00991 1.72031 D108 -2.44492 -0.00009 -0.00337 -0.01229 -0.01566 -2.46058 D109 1.83591 0.00004 -0.01929 -0.02056 -0.03986 1.79605 D110 -0.31912 0.00005 -0.01930 -0.01897 -0.03826 -0.35738 D111 -2.40281 -0.00001 -0.01875 -0.02041 -0.03916 -2.44197 D112 2.51964 -0.00003 -0.00408 -0.00735 -0.01137 2.50827 D113 -1.67660 -0.00003 -0.00370 -0.00620 -0.00997 -1.68656 D114 0.44735 -0.00007 -0.00380 -0.00781 -0.01161 0.43574 D115 3.11619 0.00005 -0.00074 0.00038 -0.00037 3.11583 D116 0.00657 -0.00008 0.00115 0.00019 0.00134 0.00791 D117 1.05373 0.00000 0.00128 0.00128 0.00255 1.05628 D118 3.14047 0.00001 0.00127 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-0.00001 0.00247 0.01241 0.01488 -0.37740 D172 1.67845 -0.00009 0.00237 0.01279 0.01514 1.69358 D173 -2.51102 0.00001 0.00305 0.01543 0.01846 -2.49256 D174 1.74573 0.00036 0.05269 0.13469 0.18737 1.93311 D175 -0.39444 0.00035 0.05482 0.13920 0.19405 -0.20038 D176 -2.48113 0.00026 0.05365 0.13454 0.18817 -2.29296 D177 2.70247 0.00010 0.00661 0.01850 0.02511 2.72757 D178 -1.49807 -0.00002 0.00558 0.01729 0.02287 -1.47520 D179 0.62170 -0.00003 0.00714 0.01793 0.02507 0.64677 D180 3.10075 0.00015 -0.00852 -0.00379 -0.01229 3.08845 D181 0.01574 -0.00010 0.00059 -0.00483 -0.00426 0.01148 D182 -1.07137 0.00002 0.00809 0.01493 0.02302 -1.04835 D183 1.03533 0.00001 0.00845 0.01549 0.02395 1.05928 D184 3.12252 0.00000 0.00820 0.01486 0.02306 -3.13761 D185 -2.56199 -0.00010 0.00265 -0.00208 0.00057 -2.56142 D186 1.60291 -0.00001 0.00080 -0.00447 -0.00365 1.59926 D187 -0.48324 -0.00002 0.00268 -0.00159 0.00108 -0.48216 D188 1.70093 -0.00008 0.00279 -0.00102 0.00178 1.70271 D189 -0.41735 0.00001 0.00094 -0.00340 -0.00245 -0.41980 D190 -2.50351 0.00000 0.00281 -0.00053 0.00229 -2.50122 D191 -0.50506 -0.00002 0.00129 -0.00247 -0.00118 -0.50624 D192 -2.62334 0.00007 -0.00056 -0.00485 -0.00540 -2.62874 D193 1.57369 0.00006 0.00132 -0.00198 -0.00066 1.57302 D194 -0.69235 -0.00002 -0.00065 0.00239 0.00175 -0.69060 D195 -2.74501 0.00000 -0.00064 0.00300 0.00237 -2.74264 D196 1.54208 0.00002 0.00111 0.00432 0.00544 1.54752 D197 2.47048 -0.00012 0.00864 -0.00800 0.00064 2.47112 D198 -0.70349 0.00001 0.00393 -0.00571 -0.00178 -0.70527 D199 -1.74120 -0.00011 0.00826 -0.00806 0.00021 -1.74100 D200 1.36802 0.00002 0.00355 -0.00576 -0.00221 1.36581 D201 0.23576 -0.00022 0.00748 -0.00950 -0.00202 0.23374 D202 -2.93820 -0.00009 0.00277 -0.00721 -0.00444 -2.94264 D203 1.62745 -0.00009 0.01172 0.00173 0.01345 1.64090 D204 -0.46776 -0.00011 0.01041 -0.00181 0.00860 -0.45916 D205 -2.54292 0.00005 0.01007 0.00084 0.01091 -2.53201 D206 -0.43905 -0.00003 0.00942 0.00194 0.01134 -0.42771 D207 -2.53426 -0.00004 0.00810 -0.00160 0.00650 -2.52776 D208 1.67377 0.00012 0.00776 0.00105 0.00880 1.68257 D209 -2.54265 -0.00004 0.01064 0.00127 0.01190 -2.53075 D210 1.64533 -0.00006 0.00932 -0.00226 0.00706 1.65238 D211 -0.42984 0.00010 0.00898 0.00039 0.00937 -0.42047 D212 1.16496 0.00000 -0.00498 -0.00166 -0.00665 1.15831 D213 -0.92752 0.00017 -0.00876 -0.00272 -0.01149 -0.93901 D214 -2.96297 0.00014 -0.00791 -0.00212 -0.01004 -2.97301 D215 0.58487 -0.00005 0.00906 0.00174 0.01079 0.59566 D216 2.71969 -0.00012 0.01026 0.00259 0.01285 2.73254 D217 -1.53017 -0.00012 0.01039 0.00215 0.01256 -1.51761 D218 -0.62446 -0.00009 -0.00890 -0.00343 -0.01234 -0.63680 D219 1.40889 -0.00009 -0.00954 -0.00565 -0.01519 1.39370 D220 -2.86620 -0.00005 -0.01076 -0.00627 -0.01702 -2.88322 D221 1.46427 -0.00003 -0.00812 -0.00140 -0.00953 1.45474 D222 -2.78556 -0.00003 -0.00876 -0.00362 -0.01239 -2.79794 D223 -0.77747 0.00002 -0.00998 -0.00424 -0.01422 -0.79168 D224 -2.70931 0.00011 -0.00990 -0.00244 -0.01234 -2.72165 D225 -0.67596 0.00011 -0.01054 -0.00465 -0.01519 -0.69116 D226 1.33213 0.00015 -0.01175 -0.00527 -0.01702 1.31510 D227 -2.90841 -0.00017 0.01845 0.03319 0.05166 -2.85675 D228 -0.78283 -0.00011 0.01787 0.03226 0.05011 -0.73272 D229 1.31708 -0.00001 0.01731 0.03426 0.05157 1.36865 D230 -1.01167 -0.00014 0.00387 0.00306 0.00693 -1.00474 D231 1.07535 -0.00004 0.00376 0.00377 0.00751 1.08286 D232 -3.12578 -0.00006 0.00182 0.00171 0.00353 -3.12225 D233 -3.04370 -0.00004 0.00325 0.00475 0.00801 -3.03570 D234 -0.95669 0.00007 0.00314 0.00546 0.00858 -0.94810 D235 1.12537 0.00005 0.00120 0.00340 0.00460 1.12997 D236 1.19824 -0.00005 0.00488 0.00598 0.01086 1.20909 D237 -2.99793 0.00005 0.00476 0.00668 0.01143 -2.98650 D238 -0.91587 0.00003 0.00282 0.00463 0.00746 -0.90842 D239 1.09987 0.00001 -0.00427 -0.00005 -0.00433 1.09554 D240 -1.10779 0.00007 -0.00564 -0.00235 -0.00798 -1.11578 D241 3.12094 0.00000 -0.00411 -0.00065 -0.00476 3.11618 D242 -0.01524 -0.00009 -0.00075 -0.00332 -0.00407 -0.01930 D243 -3.12481 -0.00022 0.00391 -0.00559 -0.00168 -3.12649 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.313728 0.001800 NO RMS Displacement 0.053224 0.001200 NO Predicted change in Energy=-1.052038D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 11:56:52 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.462916 0.106908 1.041434 2 6 0 -5.975204 0.145986 -0.809465 3 6 0 -6.681022 1.423839 -1.293970 4 6 0 -8.186494 1.271303 -1.031552 5 6 0 -8.430782 0.720885 0.346019 6 1 0 -6.536930 1.482366 -2.382088 7 1 0 -8.635702 2.270060 -1.114720 8 1 0 -9.398393 0.842242 0.820751 9 1 0 -6.383162 -0.705729 -1.366666 10 8 0 -6.190952 -0.082729 0.580839 11 8 0 -4.581418 0.134693 -1.053682 12 8 0 -6.235733 2.586829 -0.636123 13 1 0 -5.361243 2.815324 -1.014830 14 8 0 -8.687124 0.407809 -2.064659 15 1 0 -9.541675 0.056284 -1.769163 16 6 0 -7.698201 -0.396977 2.441102 17 8 0 -6.989662 -1.454204 2.884403 18 8 0 -8.490678 0.151554 3.173049 19 6 0 -6.440656 -2.454267 2.001055 20 1 0 -6.464387 -3.381804 2.576425 21 1 0 -7.053400 -2.572019 1.103336 22 1 0 -5.416448 -2.215595 1.715356 23 6 0 -2.398124 -0.385000 -0.241164 24 6 0 -0.923381 1.377013 -0.806088 25 6 0 -1.770739 2.210407 0.187626 26 6 0 -3.261463 1.991624 -0.101574 27 6 0 -3.650479 0.477696 -0.015232 28 1 0 -1.844351 -0.438772 0.698930 29 1 0 -1.534928 3.272024 0.034368 30 1 0 -3.845521 2.557555 0.627044 31 1 0 -4.074343 0.252960 0.960338 32 1 0 -0.712164 1.947708 -1.714234 33 8 0 -1.584789 0.215428 -1.253567 34 8 0 0.301248 1.085966 -0.148870 35 8 0 -1.554957 1.831848 1.540193 36 1 0 -0.591837 1.820407 1.669749 37 8 0 -3.562905 2.533650 -1.391372 38 1 0 -3.628466 1.777959 -2.002231 39 6 0 -2.760301 -1.819453 -0.593776 40 8 0 -2.215273 -2.248371 -1.736153 41 8 0 -3.454056 -2.496019 0.136592 42 6 0 -2.512794 -3.614003 -2.080269 43 1 0 -3.590470 -3.750194 -2.198158 44 1 0 -1.996294 -3.794232 -3.022497 45 1 0 -2.148604 -4.290385 -1.303467 46 6 0 2.667014 0.956184 -0.550820 47 6 0 3.501483 -1.048084 0.391521 48 6 0 2.633325 -1.734542 -0.698009 49 6 0 1.225485 -1.124154 -0.697153 50 6 0 1.284947 0.419777 -0.950858 51 1 0 3.363216 0.718081 -1.365260 52 1 0 2.547113 -2.794957 -0.428111 53 1 0 0.628124 -1.593752 -1.481910 54 1 0 1.109544 0.639088 -2.006663 55 1 0 3.394912 -1.556609 1.352223 56 8 0 3.096844 0.297595 0.647795 57 8 0 4.838743 -1.081801 -0.044327 58 8 0 3.178392 -1.585494 -1.994790 59 1 0 4.048299 -2.024096 -1.980826 60 8 0 0.616050 -1.431082 0.552394 61 1 0 0.540104 -0.599711 1.046210 62 6 0 2.687708 2.468791 -0.394562 63 8 0 3.432125 2.876444 0.648441 64 8 0 2.142201 3.211329 -1.179174 65 6 0 3.541795 4.307853 0.801309 66 1 0 3.998754 4.749823 -0.086585 67 1 0 2.554357 4.748197 0.955496 68 1 0 4.171948 4.456581 1.677124 69 6 0 7.095645 -1.904503 0.240948 70 6 0 7.560848 0.354964 -0.497285 71 6 0 6.768028 1.016551 0.653857 72 6 0 6.259112 -0.029237 1.658377 73 6 0 5.842930 -1.320463 0.940368 74 1 0 7.576747 -2.603541 0.934607 75 1 0 5.912660 1.551843 0.223606 76 1 0 7.101625 -0.283471 2.311288 77 1 0 5.465439 -2.043767 1.672238 78 1 0 6.904242 0.157911 -1.351934 79 8 0 8.095981 -0.922011 -0.041106 80 8 0 8.607675 1.127161 -0.937402 81 1 0 8.952607 1.596304 -0.152945 82 8 0 7.638328 1.940280 1.304502 83 1 0 7.231661 2.147615 2.162044 84 8 0 5.267578 0.518329 2.508289 85 1 0 4.504326 0.780156 1.953118 86 6 0 6.765189 -2.712001 -1.036584 87 8 0 7.654509 -2.529106 -2.021532 88 8 0 5.823184 -3.464346 -1.133566 89 1 0 8.318083 -1.886775 -1.684914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1339342 0.0223323 0.0211649 Leave Link 202 at Sat Mar 29 11:56:52 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7759.4095791359 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 11:56:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 702 706 718 721 736 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 11:56:55 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 11:56:55 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.004806 -0.002311 0.006569 Rot= 1.000000 0.000494 0.000109 -0.000210 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86029797781 Leave Link 401 at Sat Mar 29 11:57:00 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= -2856.95231769229 DIIS: error= 1.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95231769229 IErMin= 1 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-03 BMatP= 9.15D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.356 Goal= None Shift= 0.000 GapD= 1.356 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.09D-04 MaxDP=3.11D-02 OVMax= 1.74D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.09D-04 CP: 1.00D+00 E= -2856.96837673255 Delta-E= -0.016059040265 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96837673255 IErMin= 2 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 9.15D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: -0.328D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.327D-01 0.103D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=4.96D-03 DE=-1.61D-02 OVMax= 4.77D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.02D-05 CP: 1.00D+00 1.05D+00 E= -2856.96827075493 Delta-E= 0.000105977624 Rises=F Damp=F DIIS: error= 5.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96837673255 IErMin= 2 ErrMin= 2.89D-04 ErrMax= 5.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-04 BMatP= 2.67D-04 IDIUse=3 WtCom= 3.07D-01 WtEn= 6.93D-01 Coeff-Com: -0.465D-01 0.640D+00 0.407D+00 Coeff-En: 0.000D+00 0.583D+00 0.417D+00 Coeff: -0.143D-01 0.600D+00 0.414D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=3.32D-03 DE= 1.06D-04 OVMax= 4.37D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 1.07D+00 4.71D-01 E= -2856.96867724309 Delta-E= -0.000406488161 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96867724309 IErMin= 4 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: -0.219D-01 0.244D+00 0.241D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-01 0.243D+00 0.241D+00 0.538D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=9.98D-04 DE=-4.06D-04 OVMax= 1.43D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96872954327 Delta-E= -0.000052300178 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96872954327 IErMin= 1 ErrMin= 7.61D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=9.98D-04 DE=-5.23D-05 OVMax= 1.45D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.96872199599 Delta-E= 0.000007547271 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96872954327 IErMin= 1 ErrMin= 7.61D-05 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 1.22D-05 IDIUse=3 WtCom= 4.34D-01 WtEn= 5.66D-01 Coeff-Com: 0.601D+00 0.399D+00 Coeff-En: 0.643D+00 0.357D+00 Coeff: 0.625D+00 0.375D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=7.31D-04 DE= 7.55D-06 OVMax= 1.13D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.34D-06 CP: 1.00D+00 9.40D-01 E= -2856.96873919552 Delta-E= -0.000017199527 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96873919552 IErMin= 3 ErrMin= 3.67D-05 ErrMax= 3.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-01 0.178D+00 0.775D+00 Coeff: 0.465D-01 0.178D+00 0.775D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=1.56D-04 DE=-1.72D-05 OVMax= 2.62D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 9.57D-01 8.38D-01 E= -2856.96873980633 Delta-E= -0.000000610808 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96873980633 IErMin= 4 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-02 0.902D-01 0.493D+00 0.421D+00 Coeff: -0.493D-02 0.902D-01 0.493D+00 0.421D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.76D-07 MaxDP=8.67D-05 DE=-6.11D-07 OVMax= 6.19D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 9.59D-01 8.49D-01 4.39D-01 E= -2856.96874007789 Delta-E= -0.000000271561 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96874007789 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 3.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-02 0.466D-01 0.259D+00 0.232D+00 0.466D+00 Coeff: -0.344D-02 0.466D-01 0.259D+00 0.232D+00 0.466D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.47D-08 MaxDP=7.11D-06 DE=-2.72D-07 OVMax= 1.13D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.00D-08 CP: 1.00D+00 9.59D-01 8.50D-01 4.39D-01 7.32D-01 E= -2856.96874008041 Delta-E= -0.000000002525 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96874008041 IErMin= 6 ErrMin= 6.37D-07 ErrMax= 6.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 3.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.133D-01 0.744D-01 0.703D-01 0.264D+00 0.579D+00 Coeff: -0.117D-02 0.133D-01 0.744D-01 0.703D-01 0.264D+00 0.579D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=3.31D-06 DE=-2.52D-09 OVMax= 5.84D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 9.59D-01 8.50D-01 4.41D-01 7.78D-01 CP: 8.22D-01 E= -2856.96874008089 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96874008089 IErMin= 7 ErrMin= 3.43D-07 ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 4.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.380D-03 0.272D-02 0.488D-02 0.913D-01 0.390D+00 Coeff-Com: 0.511D+00 Coeff: -0.164D-03 0.380D-03 0.272D-02 0.488D-02 0.913D-01 0.390D+00 Coeff: 0.511D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.41D-06 DE=-4.71D-10 OVMax= 2.12D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.48D-09 CP: 1.00D+00 9.59D-01 8.50D-01 4.42D-01 7.98D-01 CP: 8.61D-01 6.39D-01 E= -2856.96874008095 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 4.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96874008095 IErMin= 8 ErrMin= 4.25D-08 ErrMax= 4.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-12 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.649D-04-0.149D-02-0.800D-02-0.666D-02 0.706D-02 0.998D-01 Coeff-Com: 0.221D+00 0.688D+00 Coeff: 0.649D-04-0.149D-02-0.800D-02-0.666D-02 0.706D-02 0.998D-01 Coeff: 0.221D+00 0.688D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.43D-09 MaxDP=2.93D-07 DE=-6.00D-11 OVMax= 5.05D-07 SCF Done: E(RB3LYP) = -2856.96874008 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0086 KE= 2.832486923698D+03 PE=-2.221102151348D+04 EE= 8.762156270567D+03 Leave Link 502 at Sat Mar 29 12:00:11 2014, MaxMem= 1048576000 cpu: 1523.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:00:12 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:00:12 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:01:07 2014, MaxMem= 1048576000 cpu: 442.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.93191667D+00 1.51057822D-01-3.31835122D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317871 0.000215138 -0.000266454 2 6 -0.000159127 0.000676124 0.001391821 3 6 -0.000637559 -0.000714998 -0.000122278 4 6 0.000677983 0.000071739 0.000782800 5 6 -0.000144935 0.000138536 -0.000528421 6 1 0.000237794 0.000008301 -0.000428218 7 1 -0.000165779 0.000243823 -0.000220732 8 1 -0.000105687 0.000029935 0.000003119 9 1 -0.000224750 -0.000186270 -0.000479248 10 8 -0.000459771 -0.000634003 -0.000440206 11 8 0.000506775 0.000163736 0.000049095 12 8 0.000286068 0.000398059 0.000366854 13 1 -0.000456611 -0.000200544 0.000098977 14 8 -0.000148624 -0.000325554 -0.000203680 15 1 0.000007304 0.000096574 -0.000007972 16 6 0.000475569 0.000515415 0.000230835 17 8 -0.000380895 -0.000739570 -0.000137287 18 8 -0.000186648 -0.000043290 0.000035613 19 6 0.000456304 0.000292321 0.000568669 20 1 -0.000051767 -0.000162050 0.000020596 21 1 -0.000404418 -0.000031749 -0.000254726 22 1 0.000246125 0.000146275 -0.000011600 23 6 -0.000005599 0.000032051 -0.000837574 24 6 -0.000230778 0.000702279 -0.000449873 25 6 -0.000630814 -0.000564610 -0.000238213 26 6 0.000375142 -0.000649643 0.000111453 27 6 -0.000099114 0.000417821 -0.000043539 28 1 0.000478249 -0.000300987 0.000346037 29 1 0.000209293 0.000127004 0.000116848 30 1 -0.000154564 0.000119468 0.000489048 31 1 0.000013115 0.000006445 -0.000017573 32 1 0.000017744 0.000639889 -0.000256201 33 8 0.000505232 -0.000414779 0.000478367 34 8 0.000053329 -0.000282205 0.000931778 35 8 0.001158964 0.000435091 -0.000526128 36 1 -0.000723925 -0.000096689 0.000208959 37 8 0.000210720 0.000592896 -0.000839928 38 1 -0.000152866 -0.000255891 0.000188114 39 6 0.000440335 0.000347963 0.001226439 40 8 0.000028177 0.000018814 -0.000491753 41 8 -0.000619583 -0.000355443 -0.000408434 42 6 -0.000079326 -0.000321859 -0.000049594 43 1 -0.000148322 0.000005150 -0.000016522 44 1 0.000109048 0.000021905 -0.000191235 45 1 0.000071627 -0.000045655 0.000161026 46 6 0.000791527 -0.000817897 0.001104239 47 6 -0.000181868 -0.000389628 -0.000607696 48 6 -0.000506707 0.000285992 0.000916911 49 6 -0.000413698 0.000052306 0.000355499 50 6 0.000024039 0.000952915 0.000034654 51 1 0.000113778 0.000200566 0.000036933 52 1 0.000215366 -0.000259806 -0.000041159 53 1 -0.000110044 0.000081474 -0.000589812 54 1 -0.000279265 -0.000105528 -0.000187204 55 1 -0.000185232 -0.000098907 0.000203958 56 8 0.000114237 0.000015751 -0.001006149 57 8 -0.000542176 0.000867255 -0.000450727 58 8 0.000511931 -0.000207408 -0.000129255 59 1 -0.000465198 -0.000055032 -0.000081999 60 8 0.001256278 -0.001153585 0.000508753 61 1 -0.000895261 0.000860568 -0.000601628 62 6 0.000630529 -0.000296727 0.000223175 63 8 -0.000309440 0.000347096 -0.000035880 64 8 -0.000945208 0.000298507 -0.000406808 65 6 -0.000102256 -0.000578977 -0.000006813 66 1 0.000068758 0.000119982 -0.000195233 67 1 -0.000176220 0.000116015 -0.000020872 68 1 0.000131450 0.000022056 0.000237134 69 6 -0.000560020 -0.000118616 -0.000161323 70 6 0.000105189 0.001036048 0.000922969 71 6 0.001288720 -0.000181516 -0.000335888 72 6 -0.001030546 0.000102388 0.000410951 73 6 0.000944882 -0.000508194 0.000191830 74 1 -0.000024112 0.000051800 0.000270712 75 1 -0.000620017 0.000251781 -0.000145185 76 1 0.000347937 -0.000039731 0.000139535 77 1 -0.000134542 -0.000114294 0.000031041 78 1 -0.000747995 0.000063698 0.000105003 79 8 0.000866844 0.000087670 -0.000103065 80 8 0.000427105 -0.000417044 0.001080210 81 1 -0.000249893 -0.000021936 -0.000934994 82 8 -0.000757571 -0.001229025 -0.000347342 83 1 0.000281095 0.000555239 -0.000170171 84 8 0.000396352 -0.000193216 -0.000559361 85 1 0.000061863 0.000084604 -0.000062684 86 6 0.000099033 -0.000088512 0.000277710 87 8 -0.000106512 0.000092718 -0.000275105 88 8 -0.000226189 -0.000039855 0.000097753 89 1 0.000381752 0.000232039 -0.000031678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391821 RMS 0.000447315 Leave Link 716 at Sat Mar 29 12:01:08 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 0.001794171 RMS 0.000287885 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 = .28789D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 DE= -1.31D-04 DEPred=-1.05D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 1.4399D+00 1.4055D+00 Trust test= 1.25D+00 RLast= 4.69D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 ITU= 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00015 0.00169 0.00368 0.00398 0.00452 Eigenvalues --- 0.00466 0.00504 0.00569 0.00596 0.00624 Eigenvalues --- 0.00677 0.00757 0.00932 0.00999 0.01138 Eigenvalues --- 0.01240 0.01279 0.01298 0.01340 0.01375 Eigenvalues --- 0.01380 0.01431 0.01488 0.01507 0.01545 Eigenvalues --- 0.01555 0.01581 0.01641 0.01729 0.01786 Eigenvalues --- 0.01900 0.02076 0.02166 0.02204 0.02337 Eigenvalues --- 0.02473 0.02558 0.02656 0.02870 0.03071 Eigenvalues --- 0.03172 0.03397 0.03685 0.03809 0.03863 Eigenvalues --- 0.03951 0.04279 0.04369 0.04469 0.04507 Eigenvalues --- 0.04585 0.04660 0.04725 0.04778 0.04811 Eigenvalues --- 0.04844 0.04899 0.04944 0.05011 0.05054 Eigenvalues --- 0.05104 0.05179 0.05297 0.05318 0.05407 Eigenvalues --- 0.05515 0.05586 0.05674 0.05758 0.05866 Eigenvalues --- 0.05901 0.06075 0.06140 0.06196 0.06393 Eigenvalues --- 0.06547 0.06610 0.06732 0.06755 0.06817 Eigenvalues --- 0.06895 0.06973 0.07051 0.07082 0.07192 Eigenvalues --- 0.07309 0.07427 0.07552 0.07699 0.08004 Eigenvalues --- 0.08426 0.08493 0.08827 0.09048 0.09416 Eigenvalues --- 0.09545 0.09859 0.10080 0.10235 0.10248 Eigenvalues --- 0.10406 0.10688 0.10697 0.10713 0.10872 Eigenvalues --- 0.11555 0.11692 0.12326 0.12585 0.13402 Eigenvalues --- 0.14139 0.15376 0.15533 0.15757 0.15845 Eigenvalues --- 0.15940 0.15956 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16018 0.16020 0.16032 Eigenvalues --- 0.16038 0.16059 0.16089 0.16253 0.16290 Eigenvalues --- 0.16379 0.16495 0.16757 0.17021 0.17147 Eigenvalues --- 0.17548 0.17603 0.17988 0.18265 0.18882 Eigenvalues --- 0.19213 0.19408 0.19905 0.20329 0.20475 Eigenvalues --- 0.20828 0.21157 0.21733 0.21984 0.22118 Eigenvalues --- 0.23182 0.23424 0.23911 0.24411 0.24908 Eigenvalues --- 0.24975 0.25001 0.25023 0.25096 0.25217 Eigenvalues --- 0.25338 0.25379 0.25770 0.25996 0.26076 Eigenvalues --- 0.26309 0.26647 0.27038 0.27060 0.27204 Eigenvalues --- 0.27432 0.27560 0.27617 0.28041 0.28053 Eigenvalues --- 0.28348 0.28602 0.29010 0.29621 0.30116 Eigenvalues --- 0.30386 0.30495 0.30520 0.30563 0.30598 Eigenvalues --- 0.30646 0.30717 0.30772 0.30818 0.30872 Eigenvalues --- 0.30900 0.31005 0.31062 0.31128 0.31136 Eigenvalues --- 0.31169 0.31247 0.31287 0.31541 0.31595 Eigenvalues --- 0.31714 0.31780 0.31860 0.31927 0.31936 Eigenvalues --- 0.31944 0.31950 0.32072 0.32556 0.32768 Eigenvalues --- 0.33588 0.33854 0.37141 0.37358 0.38378 Eigenvalues --- 0.38422 0.39907 0.40691 0.40790 0.40882 Eigenvalues --- 0.41062 0.41248 0.41371 0.41657 0.41734 Eigenvalues --- 0.41795 0.42409 0.42719 0.43048 0.43182 Eigenvalues --- 0.43357 0.43693 0.43965 0.44181 0.44713 Eigenvalues --- 0.45961 0.46423 0.47170 0.49418 0.50435 Eigenvalues --- 0.51181 0.51996 0.52562 0.52905 0.53128 Eigenvalues --- 0.53333 0.53464 0.53552 0.53700 0.53985 Eigenvalues --- 0.54186 0.54273 0.54438 0.54797 0.64379 Eigenvalues --- 0.71003 0.81860 0.89202 0.90043 0.90147 Eigenvalues --- 0.94484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-6.53927506D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -5.47D-06 SmlDif= 1.00D-05 RMS Error= 0.1266668108D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.59118 3.67982 -2.20444 -0.20858 -0.85798 Iteration 1 RMS(Cart)= 0.07430340 RMS(Int)= 0.00690527 Iteration 2 RMS(Cart)= 0.00743351 RMS(Int)= 0.00031118 Iteration 3 RMS(Cart)= 0.00031394 RMS(Int)= 0.00005615 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00005614 ITry= 1 IFail=0 DXMaxC= 4.41D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53346 0.00031 -0.00040 -0.00064 -0.00102 2.53243 R2 2.58140 -0.00006 -0.00004 0.00066 0.00063 2.58203 R3 2.84611 0.00039 -0.00064 -0.00243 -0.00307 2.84304 R4 2.90664 -0.00017 0.00078 0.00027 0.00105 2.90769 R5 2.07209 0.00047 -0.00073 -0.00026 -0.00099 2.07110 R6 2.69364 -0.00022 0.00047 0.00030 0.00075 2.69439 R7 2.67408 0.00087 -0.00090 0.00007 -0.00083 2.67325 R8 2.90218 -0.00046 0.00134 0.00160 0.00293 2.90511 R9 2.07714 0.00046 -0.00071 -0.00025 -0.00095 2.07619 R10 2.66149 0.00033 -0.00062 -0.00251 -0.00313 2.65836 R11 2.84109 -0.00046 0.00055 0.00121 0.00177 2.84286 R12 2.07545 0.00031 -0.00039 -0.00018 -0.00057 2.07488 R13 2.71461 0.00034 -0.00046 -0.00158 -0.00204 2.71257 R14 2.04961 0.00010 -0.00002 0.00029 0.00027 2.04988 R15 2.71403 -0.00009 -0.00089 -0.00200 -0.00289 2.71114 R16 1.85189 -0.00049 0.00045 0.00070 0.00115 1.85305 R17 1.83327 -0.00005 0.00005 0.00000 0.00005 1.83332 R18 2.54677 0.00037 0.00002 0.00103 0.00105 2.54782 R19 2.28700 0.00012 -0.00022 -0.00056 -0.00079 2.28621 R20 2.72661 -0.00027 0.00057 0.00001 0.00058 2.72719 R21 2.06313 0.00015 -0.00011 0.00020 0.00009 2.06322 R22 2.06596 0.00044 -0.00074 -0.00079 -0.00153 2.06443 R23 2.05936 0.00027 -0.00021 0.00047 0.00025 2.05961 R24 2.90532 0.00053 -0.00059 -0.00004 -0.00061 2.90470 R25 2.06433 0.00055 -0.00099 -0.00177 -0.00276 2.06157 R26 2.70369 -0.00002 0.00048 0.00044 0.00092 2.70460 R27 2.87410 0.00030 -0.00017 -0.00100 -0.00117 2.87293 R28 2.92757 -0.00046 0.00056 0.00060 0.00116 2.92873 R29 2.06580 0.00055 -0.00078 -0.00117 -0.00195 2.06385 R30 2.66376 0.00015 0.00029 -0.00076 -0.00046 2.66330 R31 2.68338 -0.00001 -0.00004 0.00232 0.00229 2.68567 R32 2.89921 -0.00020 0.00119 0.00165 0.00282 2.90203 R33 2.07537 0.00015 -0.00045 -0.00086 -0.00131 2.07406 R34 2.68534 -0.00033 0.00051 0.00115 0.00166 2.68700 R35 2.95835 0.00007 -0.00027 -0.00133 -0.00160 2.95675 R36 2.06343 0.00047 -0.00084 -0.00112 -0.00196 2.06147 R37 2.70451 0.00070 -0.00083 -0.00135 -0.00219 2.70233 R38 2.05442 -0.00002 0.00001 -0.00037 -0.00036 2.05406 R39 2.70875 -0.00011 0.00080 0.00400 0.00481 2.71355 R40 1.83655 -0.00069 0.00050 0.00057 0.00106 1.83762 R41 1.84044 0.00009 -0.00040 -0.00158 -0.00199 1.83845 R42 2.52549 0.00060 -0.00076 -0.00348 -0.00425 2.52125 R43 2.29310 0.00031 -0.00023 0.00050 0.00027 2.29337 R44 2.72008 0.00035 -0.00041 -0.00015 -0.00055 2.71953 R45 2.06476 0.00015 -0.00018 -0.00011 -0.00029 2.06448 R46 2.05889 0.00021 -0.00029 -0.00032 -0.00061 2.05828 R47 2.06452 0.00017 -0.00024 -0.00029 -0.00053 2.06399 R48 2.90174 -0.00027 -0.00110 -0.00392 -0.00503 2.89672 R49 2.07414 0.00000 0.00004 0.00137 0.00141 2.07555 R50 2.70909 -0.00088 0.00083 -0.00324 -0.00237 2.70672 R51 2.87389 -0.00001 0.00018 -0.00052 -0.00035 2.87355 R52 2.93486 -0.00020 0.00013 -0.00086 -0.00076 2.93410 R53 2.06396 0.00024 -0.00041 -0.00083 -0.00124 2.06272 R54 2.69924 -0.00007 -0.00077 -0.00255 -0.00335 2.69589 R55 2.65865 0.00018 0.00123 0.00342 0.00464 2.66330 R56 2.89972 0.00006 -0.00051 -0.00250 -0.00298 2.89674 R57 2.07419 0.00022 -0.00026 -0.00027 -0.00053 2.07366 R58 2.67311 0.00018 -0.00004 -0.00055 -0.00058 2.67253 R59 2.95887 0.00037 -0.00013 -0.00132 -0.00145 2.95742 R60 2.06422 0.00045 -0.00017 0.00221 0.00204 2.06626 R61 2.69044 -0.00017 -0.00069 0.00000 -0.00069 2.68975 R62 2.06455 0.00020 -0.00046 -0.00046 -0.00092 2.06363 R63 2.69574 0.00089 -0.00103 -0.00270 -0.00373 2.69201 R64 1.84120 -0.00039 0.00024 -0.00052 -0.00028 1.84092 R65 1.83294 0.00050 0.00028 0.00031 0.00060 1.83353 R66 2.54110 -0.00022 0.00019 0.00154 0.00173 2.54282 R67 2.28692 0.00087 -0.00035 -0.00013 -0.00047 2.28645 R68 2.72823 -0.00032 0.00049 0.00113 0.00162 2.72985 R69 2.06362 0.00023 -0.00039 -0.00058 -0.00097 2.06265 R70 2.06379 0.00020 -0.00021 -0.00014 -0.00035 2.06344 R71 2.05821 0.00027 -0.00040 -0.00038 -0.00078 2.05743 R72 2.92730 -0.00021 0.00018 0.00139 0.00158 2.92887 R73 2.07119 0.00013 -0.00020 0.00010 -0.00010 2.07110 R74 2.70272 0.00027 -0.00016 -0.00044 -0.00059 2.70212 R75 2.92349 -0.00019 0.00017 0.00042 0.00060 2.92408 R76 2.92229 -0.00104 0.00249 0.00169 0.00416 2.92645 R77 2.07043 0.00035 -0.00052 -0.00092 -0.00144 2.06899 R78 2.75481 0.00004 -0.00038 -0.00174 -0.00213 2.75269 R79 2.59508 -0.00016 0.00045 0.00100 0.00145 2.59653 R80 2.90412 0.00016 -0.00102 -0.00170 -0.00272 2.90139 R81 2.07294 0.00066 -0.00160 -0.00157 -0.00317 2.06978 R82 2.69512 -0.00096 0.00213 0.00531 0.00744 2.70256 R83 2.90060 0.00001 0.00050 0.00094 0.00144 2.90204 R84 2.07074 0.00036 -0.00046 -0.00038 -0.00084 2.06990 R85 2.67603 -0.00073 0.00064 0.00198 0.00263 2.67865 R86 2.07121 0.00014 -0.00008 0.00008 0.00000 2.07122 R87 1.84618 -0.00085 0.00109 0.00089 0.00198 1.84816 R88 1.83580 -0.00015 0.00012 0.00093 0.00104 1.83684 R89 1.85089 0.00001 -0.00003 0.00021 0.00017 1.85106 R90 2.53143 0.00045 -0.00008 0.00149 0.00141 2.53284 R91 2.28555 0.00019 -0.00039 -0.00100 -0.00139 2.28417 R92 1.85754 0.00040 -0.00041 -0.00041 -0.00083 1.85672 A1 2.16628 0.00001 -0.00010 -0.00221 -0.00247 2.16381 A2 2.12058 -0.00020 0.00134 0.00488 0.00630 2.12687 A3 1.99585 0.00019 -0.00128 -0.00279 -0.00399 1.99187 A4 1.89075 -0.00022 0.00187 0.00341 0.00529 1.89603 A5 1.95097 0.00004 -0.00036 -0.00320 -0.00372 1.94726 A6 1.98695 -0.00023 -0.00006 -0.00323 -0.00328 1.98368 A7 1.89093 0.00000 -0.00129 0.00042 -0.00085 1.89008 A8 1.84685 -0.00013 0.00145 0.00438 0.00581 1.85266 A9 1.89245 0.00054 -0.00152 -0.00118 -0.00265 1.88980 A10 1.88966 0.00023 0.00109 -0.00027 0.00070 1.89036 A11 1.87120 -0.00011 -0.00005 0.00148 0.00146 1.87266 A12 1.97557 -0.00005 -0.00010 -0.00084 -0.00089 1.97468 A13 1.87858 -0.00001 -0.00120 -0.00258 -0.00372 1.87486 A14 1.88824 -0.00018 0.00038 0.00134 0.00175 1.88998 A15 1.95732 0.00013 -0.00015 0.00069 0.00051 1.95784 A16 1.93073 0.00003 0.00121 0.00333 0.00439 1.93511 A17 1.87306 -0.00003 -0.00045 -0.00078 -0.00118 1.87188 A18 1.85297 0.00004 0.00015 -0.00049 -0.00030 1.85267 A19 1.91331 0.00011 -0.00125 -0.00111 -0.00231 1.91100 A20 1.96305 -0.00010 -0.00006 -0.00141 -0.00143 1.96162 A21 1.92797 -0.00006 0.00045 0.00056 0.00098 1.92895 A22 2.12427 -0.00006 0.00040 0.00153 0.00176 2.12604 A23 2.05812 0.00008 -0.00018 0.00012 0.00002 2.05814 A24 2.10024 -0.00002 -0.00021 -0.00151 -0.00165 2.09859 A25 2.03481 -0.00005 0.00052 -0.00305 -0.00280 2.03201 A26 2.10802 0.00179 -0.00166 -0.00269 -0.00435 2.10368 A27 1.86938 -0.00023 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0.00003 0.01562 0.05441 0.07012 0.37373 D137 -2.90114 0.00053 0.00278 0.05079 0.05362 -2.84751 D138 1.54248 -0.00003 -0.00201 -0.02005 -0.02208 1.52041 D139 -0.50525 -0.00019 -0.00158 -0.01910 -0.02072 -0.52597 D140 -2.63943 -0.00003 -0.00299 -0.01801 -0.02107 -2.66049 D141 -0.49763 0.00019 -0.00212 -0.02607 -0.02815 -0.52578 D142 -2.54537 0.00004 -0.00169 -0.02513 -0.02679 -2.57216 D143 1.60364 0.00019 -0.00310 -0.02403 -0.02714 1.57650 D144 -2.62381 0.00006 -0.00366 -0.02717 -0.03076 -2.65457 D145 1.61164 -0.00009 -0.00322 -0.02622 -0.02940 1.58224 D146 -0.52253 0.00006 -0.00463 -0.02513 -0.02975 -0.55228 D147 -0.63305 -0.00019 0.00303 0.03828 0.04133 -0.59172 D148 -2.73691 0.00005 0.00296 0.03486 0.03787 -2.69904 D149 1.46651 0.00012 0.00301 0.03256 0.03557 1.50208 D150 -2.47353 -0.00014 -0.00939 -0.02287 -0.03244 -2.50596 D151 -0.35486 -0.00009 -0.01066 -0.03005 -0.04071 -0.39556 D152 1.65930 -0.00017 -0.01021 -0.02530 -0.03534 1.62396 D153 1.01546 -0.00026 0.00048 -0.01692 -0.01656 0.99889 D154 3.11709 -0.00014 0.00094 -0.01572 -0.01488 3.10221 D155 -1.12709 -0.00007 0.00409 -0.00555 -0.00153 -1.12862 D156 3.05418 -0.00013 0.00015 -0.01849 -0.01841 3.03577 D157 -1.12737 0.00000 0.00061 -0.01729 -0.01672 -1.14409 D158 0.91164 0.00007 0.00376 -0.00712 -0.00338 0.90826 D159 -1.12998 -0.00029 0.00082 -0.01849 -0.01770 -1.14768 D160 0.97165 -0.00017 0.00128 -0.01728 -0.01601 0.95563 D161 3.01066 -0.00010 0.00444 -0.00712 -0.00267 3.00799 D162 1.07956 0.00014 -0.00722 -0.03099 -0.03810 1.04146 D163 -3.08744 0.00018 -0.00799 -0.02732 -0.03542 -3.12287 D164 -1.01882 0.00016 -0.00809 -0.02833 -0.03643 -1.05525 D165 -2.48031 0.00020 0.00023 0.03974 0.03999 -2.44032 D166 -0.40933 0.00000 0.00023 0.04044 0.04066 -0.36867 D167 1.68771 0.00012 0.00034 0.04547 0.04579 1.73350 D168 1.69995 0.00022 -0.00026 0.03960 0.03936 1.73930 D169 -2.51226 0.00002 -0.00026 0.04031 0.04003 -2.47223 D170 -0.41522 0.00015 -0.00015 0.04533 0.04516 -0.37006 D171 -0.37740 0.00006 -0.00307 0.02292 0.01985 -0.35755 D172 1.69358 -0.00013 -0.00306 0.02363 0.02052 1.71411 D173 -2.49256 -0.00001 -0.00296 0.02865 0.02565 -2.46691 D174 1.93311 0.00069 0.02945 0.24837 0.27783 2.21094 D175 -0.20038 0.00077 0.03171 0.25581 0.28757 0.08719 D176 -2.29296 0.00061 0.03070 0.24795 0.27858 -2.01438 D177 2.72757 -0.00030 -0.00070 0.02556 0.02485 2.75242 D178 -1.47520 -0.00039 -0.00030 0.02377 0.02346 -1.45173 D179 0.64677 -0.00037 0.00109 0.02522 0.02633 0.67310 D180 3.08845 0.00031 -0.00993 -0.00919 -0.01905 3.06940 D181 0.01148 -0.00018 0.00321 -0.00578 -0.00265 0.00883 D182 -1.04835 -0.00001 0.00701 0.02599 0.03299 -1.01536 D183 1.05928 -0.00005 0.00728 0.02697 0.03424 1.09352 D184 -3.13761 -0.00004 0.00709 0.02588 0.03298 -3.10463 D185 -2.56142 -0.00012 0.00494 -0.00271 0.00223 -2.55919 D186 1.59926 0.00011 0.00218 -0.00703 -0.00483 1.59443 D187 -0.48216 -0.00006 0.00388 -0.00231 0.00156 -0.48060 D188 1.70271 -0.00017 0.00445 -0.00120 0.00326 1.70597 D189 -0.41980 0.00005 0.00169 -0.00552 -0.00379 -0.42359 D190 -2.50122 -0.00012 0.00339 -0.00080 0.00260 -2.49862 D191 -0.50624 -0.00003 0.00319 -0.00387 -0.00068 -0.50691 D192 -2.62874 0.00020 0.00044 -0.00819 -0.00773 -2.63647 D193 1.57302 0.00003 0.00213 -0.00346 -0.00134 1.57168 D194 -0.69060 0.00013 -0.00010 0.00413 0.00406 -0.68654 D195 -2.74264 0.00013 -0.00028 0.00544 0.00518 -2.73746 D196 1.54752 0.00000 0.00100 0.00724 0.00827 1.55578 D197 2.47112 -0.00006 0.01769 -0.00475 0.01294 2.48405 D198 -0.70527 0.00009 0.00894 -0.00550 0.00344 -0.70183 D199 -1.74100 -0.00015 0.01672 -0.00564 0.01108 -1.72992 D200 1.36581 0.00000 0.00798 -0.00640 0.00158 1.36739 D201 0.23374 -0.00018 0.01660 -0.00736 0.00924 0.24299 D202 -2.94264 -0.00002 0.00786 -0.00812 -0.00026 -2.94290 D203 1.64090 -0.00016 0.01077 0.00351 0.01427 1.65516 D204 -0.45916 -0.00008 0.00951 -0.00218 0.00735 -0.45181 D205 -2.53201 0.00006 0.00900 0.00204 0.01103 -2.52098 D206 -0.42771 -0.00016 0.00763 0.00361 0.01122 -0.41649 D207 -2.52776 -0.00008 0.00638 -0.00208 0.00430 -2.52346 D208 1.68257 0.00006 0.00586 0.00214 0.00798 1.69056 D209 -2.53075 -0.00001 0.00960 0.00251 0.01209 -2.51866 D210 1.65238 0.00007 0.00834 -0.00318 0.00517 1.65755 D211 -0.42047 0.00021 0.00783 0.00104 0.00885 -0.41162 D212 1.15831 -0.00002 -0.00520 -0.00301 -0.00824 1.15006 D213 -0.93901 0.00042 -0.00984 -0.00463 -0.01448 -0.95349 D214 -2.97301 0.00044 -0.00925 -0.00359 -0.01287 -2.98589 D215 0.59566 0.00004 0.01177 0.00318 0.01492 0.61058 D216 2.73254 -0.00026 0.01307 0.00415 0.01723 2.74977 D217 -1.51761 -0.00032 0.01363 0.00354 0.01720 -1.50041 D218 -0.63680 -0.00014 -0.00542 -0.00613 -0.01157 -0.64836 D219 1.39370 -0.00019 -0.00549 -0.00980 -0.01530 1.37840 D220 -2.88322 -0.00015 -0.00694 -0.01084 -0.01778 -2.90101 D221 1.45474 -0.00002 -0.00483 -0.00286 -0.00769 1.44705 D222 -2.79794 -0.00007 -0.00489 -0.00652 -0.01143 -2.80937 D223 -0.79168 -0.00003 -0.00634 -0.00756 -0.01391 -0.80559 D224 -2.72165 0.00019 -0.00706 -0.00472 -0.01179 -2.73344 D225 -0.69116 0.00014 -0.00713 -0.00839 -0.01552 -0.70668 D226 1.31510 0.00018 -0.00858 -0.00942 -0.01800 1.29710 D227 -2.85675 -0.00025 -0.01168 0.05982 0.04817 -2.80857 D228 -0.73272 -0.00022 -0.01157 0.05820 0.04658 -0.68614 D229 1.36865 -0.00015 -0.01274 0.06135 0.04862 1.41728 D230 -1.00474 -0.00022 0.00022 0.00497 0.00519 -0.99954 D231 1.08286 0.00000 0.00074 0.00644 0.00715 1.09001 D232 -3.12225 -0.00004 -0.00144 0.00260 0.00115 -3.12109 D233 -3.03570 -0.00012 -0.00085 0.00739 0.00655 -3.02915 D234 -0.94810 0.00010 -0.00033 0.00886 0.00850 -0.93960 D235 1.12997 0.00006 -0.00252 0.00501 0.00251 1.13248 D236 1.20909 -0.00033 0.00134 0.00920 0.01056 1.21965 D237 -2.98650 -0.00011 0.00186 0.01067 0.01251 -2.97398 D238 -0.90842 -0.00015 -0.00032 0.00683 0.00652 -0.90190 D239 1.09554 -0.00014 -0.00689 -0.00229 -0.00921 1.08633 D240 -1.11578 0.00008 -0.00873 -0.00585 -0.01456 -1.13033 D241 3.11618 -0.00013 -0.00685 -0.00309 -0.00994 3.10624 D242 -0.01930 0.00009 -0.00005 -0.00393 -0.00399 -0.02329 D243 -3.12649 -0.00005 0.00860 -0.00318 0.00541 -3.12108 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.441002 0.001800 NO RMS Displacement 0.076205 0.001200 NO Predicted change in Energy=-1.404120D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:01:08 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.459384 0.114843 1.078356 2 6 0 -5.992503 0.150651 -0.787341 3 6 0 -6.697531 1.429609 -1.271855 4 6 0 -8.201171 1.291022 -0.983411 5 6 0 -8.433439 0.728425 0.392340 6 1 0 -6.574828 1.476997 -2.362624 7 1 0 -8.638892 2.295970 -1.046977 8 1 0 -9.400745 0.837445 0.871000 9 1 0 -6.413085 -0.706423 -1.325585 10 8 0 -6.187753 -0.058440 0.609476 11 8 0 -4.602214 0.135359 -1.048158 12 8 0 -6.231130 2.593457 -0.634003 13 1 0 -5.345892 2.796701 -1.003602 14 8 0 -8.729608 0.445751 -2.016241 15 1 0 -9.577872 0.091407 -1.706268 16 6 0 -7.675678 -0.401842 2.474669 17 8 0 -6.929479 -1.441744 2.898412 18 8 0 -8.468723 0.125353 3.220853 19 6 0 -6.448571 -2.461569 1.997628 20 1 0 -6.497667 -3.391560 2.567498 21 1 0 -7.084813 -2.547083 1.113699 22 1 0 -5.421804 -2.265192 1.689299 23 6 0 -2.415302 -0.418126 -0.264082 24 6 0 -0.927717 1.352285 -0.769352 25 6 0 -1.770462 2.151481 0.256803 26 6 0 -3.261767 1.955524 -0.052951 27 6 0 -3.662290 0.443647 -0.009029 28 1 0 -1.869339 -0.502695 0.676619 29 1 0 -1.526903 3.216189 0.148729 30 1 0 -3.850454 2.511394 0.678130 31 1 0 -4.077163 0.194345 0.964223 32 1 0 -0.718828 1.952792 -1.657348 33 8 0 -1.595713 0.210238 -1.254945 34 8 0 0.303819 1.038533 -0.133213 35 8 0 -1.566227 1.712826 1.593839 36 1 0 -0.610896 1.780235 1.762401 37 8 0 -3.545192 2.533512 -1.329873 38 1 0 -3.558530 1.806158 -1.975821 39 6 0 -2.784188 -1.838497 -0.661266 40 8 0 -2.281467 -2.218500 -1.837243 41 8 0 -3.447511 -2.542956 0.071235 42 6 0 -2.586470 -3.570510 -2.224648 43 1 0 -3.666941 -3.706388 -2.311934 44 1 0 -2.101199 -3.712054 -3.189441 45 1 0 -2.194820 -4.274999 -1.487599 46 6 0 2.663968 0.954721 -0.588903 47 6 0 3.503232 -1.038405 0.380632 48 6 0 2.658349 -1.733215 -0.721260 49 6 0 1.244265 -1.141877 -0.741984 50 6 0 1.284380 0.405899 -0.970009 51 1 0 3.350594 0.707235 -1.409656 52 1 0 2.580646 -2.793960 -0.451208 53 1 0 0.670453 -1.609141 -1.546951 54 1 0 1.082486 0.644710 -2.016302 55 1 0 3.371295 -1.536190 1.343063 56 8 0 3.109235 0.313092 0.611774 57 8 0 4.850076 -1.099326 -0.029954 58 8 0 3.220160 -1.577436 -2.009740 59 1 0 4.108239 -1.976032 -1.971647 60 8 0 0.635782 -1.468683 0.502557 61 1 0 0.313388 -0.637465 0.885375 62 6 0 2.691164 2.468552 -0.448032 63 8 0 3.520306 2.883572 0.527126 64 8 0 2.094652 3.208264 -1.196997 65 6 0 3.658607 4.316625 0.645555 66 1 0 4.018046 4.741201 -0.293553 67 1 0 2.698188 4.768093 0.902601 68 1 0 4.382889 4.470436 1.443755 69 6 0 7.109267 -1.884641 0.328594 70 6 0 7.577030 0.361260 -0.457765 71 6 0 6.744992 1.042752 0.656452 72 6 0 6.228056 0.017166 1.675398 73 6 0 5.833483 -1.295011 0.981956 74 1 0 7.580850 -2.557560 1.053821 75 1 0 5.897753 1.557985 0.191311 76 1 0 7.062151 -0.217900 2.345327 77 1 0 5.448920 -2.001550 1.726414 78 1 0 6.953048 0.141539 -1.330172 79 8 0 8.106223 -0.900442 0.042149 80 8 0 8.630816 1.135749 -0.879240 81 1 0 8.952452 1.610770 -0.087154 82 8 0 7.586042 1.997864 1.308889 83 1 0 7.168880 2.181704 2.167372 84 8 0 5.222719 0.577382 2.502870 85 1 0 4.469973 0.831004 1.929678 86 6 0 6.820137 -2.736396 -0.930467 87 8 0 7.739666 -2.583424 -1.893551 88 8 0 5.889343 -3.501474 -1.026913 89 1 0 8.387842 -1.925092 -1.559131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1337028 0.0222602 0.0211038 Leave Link 202 at Sat Mar 29 12:01:08 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7753.7980636085 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:01:08 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 696 702 711 719 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:01:11 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:01:11 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.006498 -0.004358 0.010884 Rot= 1.000000 0.000914 0.000222 -0.000267 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= -2856.85957529554 Leave Link 401 at Sat Mar 29 12:01:16 2014, MaxMem= 1048576000 cpu: 44.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.93286325163 DIIS: error= 2.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93286325163 IErMin= 1 ErrMin= 2.54D-03 ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-02 BMatP= 1.96D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.350 Goal= None Shift= 0.000 GapD= 1.350 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.06D-04 MaxDP=4.62D-02 OVMax= 3.77D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.06D-04 CP: 1.00D+00 E= -2856.96727938575 Delta-E= -0.034416134115 Rises=F Damp=F DIIS: error= 5.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96727938575 IErMin= 2 ErrMin= 5.07D-04 ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-04 BMatP= 1.96D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: -0.155D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.154D-01 0.102D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.27D-05 MaxDP=1.05D-02 DE=-3.44D-02 OVMax= 6.44D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.19D-05 CP: 9.99D-01 1.04D+00 E= -2856.96696926356 Delta-E= 0.000310122194 Rises=F Damp=F DIIS: error= 8.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96727938575 IErMin= 2 ErrMin= 5.07D-04 ErrMax= 8.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 7.41D-04 IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01 Coeff-Com: -0.460D-01 0.625D+00 0.421D+00 Coeff-En: 0.000D+00 0.589D+00 0.411D+00 Coeff: -0.119D-01 0.598D+00 0.414D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.79D-05 MaxDP=6.51D-03 DE= 3.10D-04 OVMax= 4.47D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.99D-05 CP: 9.99D-01 1.07D+00 4.83D-01 E= -2856.96805720608 Delta-E= -0.001087942524 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96805720608 IErMin= 4 ErrMin= 1.91D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-05 BMatP= 7.41D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: -0.229D-01 0.251D+00 0.230D+00 0.543D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.228D-01 0.250D+00 0.229D+00 0.543D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.08D-03 DE=-1.09D-03 OVMax= 1.61D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.90D-06 CP: 9.99D-01 1.07D+00 5.21D-01 7.37D-01 E= -2856.96809008605 Delta-E= -0.000032879971 Rises=F Damp=F DIIS: error= 9.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96809008605 IErMin= 5 ErrMin= 9.28D-05 ErrMax= 9.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 5.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-02 0.664D-01 0.861D-01 0.367D+00 0.488D+00 Coeff: -0.770D-02 0.664D-01 0.861D-01 0.367D+00 0.488D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=4.21D-04 DE=-3.29D-05 OVMax= 5.85D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96830924595 Delta-E= -0.000219159901 Rises=F Damp=F DIIS: error= 6.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96830924595 IErMin= 1 ErrMin= 6.17D-05 ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-06 BMatP= 7.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=4.21D-04 DE=-2.19D-04 OVMax= 3.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.96831471223 Delta-E= -0.000005466278 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96831471223 IErMin= 2 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 7.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D+00 0.720D+00 Coeff: 0.280D+00 0.720D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=3.49D-04 DE=-5.47D-06 OVMax= 4.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.35D-06 CP: 1.00D+00 9.94D-01 E= -2856.96831376305 Delta-E= 0.000000949180 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96831471223 IErMin= 2 ErrMin= 3.42D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-02 0.553D+00 0.440D+00 Coeff: 0.677D-02 0.553D+00 0.440D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.19D-04 DE= 9.49D-07 OVMax= 3.15D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.18D-07 CP: 1.00D+00 1.01D+00 4.70D-01 E= -2856.96831644628 Delta-E= -0.000002683228 Rises=F Damp=F DIIS: error= 6.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96831644628 IErMin= 4 ErrMin= 6.29D-06 ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-02 0.316D+00 0.268D+00 0.420D+00 Coeff: -0.464D-02 0.316D+00 0.268D+00 0.420D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=3.12D-05 DE=-2.68D-06 OVMax= 3.78D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.01D+00 4.71D-01 5.00D-01 E= -2856.96831651523 Delta-E= -0.000000068947 Rises=F Damp=F DIIS: error= 8.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96831651523 IErMin= 5 ErrMin= 8.28D-07 ErrMax= 8.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 9.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-02 0.133D+00 0.115D+00 0.220D+00 0.535D+00 Coeff: -0.265D-02 0.133D+00 0.115D+00 0.220D+00 0.535D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.40D-08 MaxDP=6.88D-06 DE=-6.89D-08 OVMax= 5.37D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.01D+00 4.70D-01 5.03D-01 7.08D-01 E= -2856.96831651690 Delta-E= -0.000000001673 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96831651690 IErMin= 6 ErrMin= 3.14D-07 ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-03 0.371D-01 0.322D-01 0.694D-01 0.249D+00 0.613D+00 Coeff: -0.872D-03 0.371D-01 0.322D-01 0.694D-01 0.249D+00 0.613D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=1.76D-06 DE=-1.67D-09 OVMax= 2.93D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.01D+00 4.70D-01 5.09D-01 7.37D-01 CP: 8.78D-01 E= -2856.96831651675 Delta-E= 0.000000000146 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96831651690 IErMin= 7 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-04-0.583D-03-0.332D-03 0.405D-02 0.592D-01 0.377D+00 Coeff-Com: 0.561D+00 Coeff: -0.691D-04-0.583D-03-0.332D-03 0.405D-02 0.592D-01 0.377D+00 Coeff: 0.561D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.01D-09 MaxDP=1.19D-06 DE= 1.46D-10 OVMax= 2.00D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.53D-09 CP: 1.00D+00 1.01D+00 4.70D-01 5.10D-01 7.50D-01 CP: 9.15D-01 6.94D-01 E= -2856.96831651671 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 9.28D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96831651690 IErMin= 8 ErrMin= 9.28D-08 ErrMax= 9.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-12 BMatP= 4.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-04-0.516D-02-0.436D-02-0.615D-02 0.795D-02 0.174D+00 Coeff-Com: 0.378D+00 0.456D+00 Coeff: 0.606D-04-0.516D-02-0.436D-02-0.615D-02 0.795D-02 0.174D+00 Coeff: 0.378D+00 0.456D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=4.17D-07 DE= 4.55D-11 OVMax= 6.52D-07 SCF Done: E(RB3LYP) = -2856.96831652 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0086 KE= 2.832509486123D+03 PE=-2.219971114540D+04 EE= 8.756435279148D+03 Leave Link 502 at Sat Mar 29 12:04:42 2014, MaxMem= 1048576000 cpu: 1635.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:04:42 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 Sat Mar 29 12:04:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:05:38 2014, MaxMem= 1048576000 cpu: 443.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.62853772D+00 3.10584692D-01-4.38509109D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779829 0.000836140 -0.000656997 2 6 -0.000320493 0.001599508 0.002724445 3 6 -0.001034723 -0.001556540 -0.000391072 4 6 0.001229062 0.000096242 0.001490560 5 6 -0.000398769 0.000190057 -0.001083919 6 1 0.000433043 -0.000019027 -0.000851797 7 1 -0.000295650 0.000494791 -0.000393643 8 1 -0.000157315 0.000068481 0.000000623 9 1 -0.000441249 -0.000340446 -0.000948666 10 8 -0.001143114 -0.001645519 -0.000750583 11 8 0.000823201 0.000190476 0.000154648 12 8 0.000441813 0.000893912 0.001050729 13 1 -0.000890219 -0.000340859 0.000095193 14 8 -0.000268316 -0.000730495 -0.000424864 15 1 0.000002175 0.000211145 -0.000041128 16 6 0.000904943 0.000868060 0.000515425 17 8 -0.001069696 -0.001610554 -0.000017661 18 8 -0.000265732 0.000070287 0.000046377 19 6 0.001345815 0.000569528 0.001026919 20 1 -0.000092447 -0.000253874 -0.000009128 21 1 -0.000907935 -0.000042486 -0.000514474 22 1 0.000474414 0.000314701 -0.000048930 23 6 -0.000484368 0.000119822 -0.001904879 24 6 0.000666846 0.002537927 -0.000766443 25 6 -0.001176518 -0.001149355 -0.000639680 26 6 0.000811316 -0.001016196 -0.000094459 27 6 0.000206494 0.000613341 0.000110163 28 1 0.000717736 -0.000571111 0.001012630 29 1 0.000412428 0.000259111 0.000237333 30 1 -0.000362219 0.000060605 0.001103609 31 1 -0.000045559 0.000041972 -0.000065543 32 1 -0.000155892 0.001343561 -0.000565475 33 8 0.000905395 -0.001268031 0.000807408 34 8 -0.001713057 -0.000537677 0.000902648 35 8 0.002289507 0.001178759 -0.000926238 36 1 -0.001342274 -0.000748792 0.000237953 37 8 0.000443104 0.001542304 -0.001363244 38 1 -0.000238199 -0.000874893 0.000057031 39 6 0.000344529 0.000527601 0.002777419 40 8 0.000262183 -0.000095820 -0.001206028 41 8 -0.001085076 -0.000628024 -0.000961111 42 6 -0.000177879 -0.000650233 -0.000139694 43 1 -0.000254705 0.000029077 -0.000023276 44 1 0.000183240 0.000047645 -0.000369411 45 1 0.000153294 -0.000124001 0.000285537 46 6 0.001339777 -0.001736028 0.001650086 47 6 0.000119173 -0.000989883 -0.001474276 48 6 -0.001206843 0.000477017 0.002080546 49 6 -0.001236709 -0.000607747 0.001802670 50 6 -0.000209199 0.002300948 0.000552904 51 1 0.000247968 0.000550921 0.000159433 52 1 0.000473181 -0.000540516 -0.000145528 53 1 -0.000083465 0.000276668 -0.001305046 54 1 -0.000388358 -0.000230675 -0.000384326 55 1 -0.000307358 -0.000113469 0.000499081 56 8 0.000498015 -0.000048306 -0.001422038 57 8 -0.001337994 0.002503972 -0.000818795 58 8 0.000848221 -0.000108837 -0.000446149 59 1 -0.000829974 -0.000334706 -0.000119058 60 8 0.002120586 -0.002861138 -0.000250062 61 1 0.000317331 0.002460732 -0.000430171 62 6 0.001701135 -0.000372883 0.000192369 63 8 -0.000838326 0.000607110 -0.000067670 64 8 -0.002108104 0.000414703 -0.000727662 65 6 -0.000183709 -0.001206452 0.000174793 66 1 0.000086252 0.000221127 -0.000378473 67 1 -0.000328606 0.000209618 -0.000040596 68 1 0.000325815 0.000035274 0.000400515 69 6 -0.001318092 -0.000127658 -0.000421044 70 6 0.000228811 0.001909119 0.001726582 71 6 0.002798232 0.000323275 -0.000427054 72 6 -0.002153264 0.000127545 0.000756729 73 6 0.001987147 -0.000989677 0.000668160 74 1 -0.000015899 0.000065940 0.000357145 75 1 -0.001302485 0.000266626 -0.000354200 76 1 0.000679705 -0.000173060 0.000279238 77 1 -0.000255056 -0.000179832 0.000097019 78 1 -0.001445826 0.000110236 -0.000027817 79 8 0.001754430 0.000054841 -0.000060375 80 8 0.000716253 -0.000810441 0.002095747 81 1 -0.000442270 -0.000103888 -0.001773297 82 8 -0.001940506 -0.002613669 -0.000684267 83 1 0.000667576 0.000905796 -0.000350777 84 8 0.001163709 -0.000250107 -0.001274846 85 1 -0.000076651 -0.000129617 0.000078326 86 6 0.000552826 -0.000620923 0.000871115 87 8 -0.000210427 0.000327999 -0.000366531 88 8 -0.000462463 -0.000046832 -0.000007769 89 1 0.000546480 0.000545756 -0.000162941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861138 RMS 0.000941485 Leave Link 716 at Sat Mar 29 12:05:38 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003994706 RMS 0.000618629 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 = .61863D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 DE= 4.24D-04 DEPred=-1.40D-04 R=-3.02D+00 Trust test=-3.02D+00 RLast= 6.68D-01 DXMaxT set to 7.03D-01 ITU= -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00152 0.00202 0.00383 0.00428 0.00452 Eigenvalues --- 0.00470 0.00538 0.00570 0.00599 0.00630 Eigenvalues --- 0.00686 0.00757 0.00941 0.01047 0.01145 Eigenvalues --- 0.01254 0.01282 0.01305 0.01339 0.01370 Eigenvalues --- 0.01380 0.01434 0.01482 0.01505 0.01546 Eigenvalues --- 0.01555 0.01589 0.01674 0.01778 0.01831 Eigenvalues --- 0.01905 0.02076 0.02166 0.02204 0.02338 Eigenvalues --- 0.02476 0.02552 0.02616 0.02866 0.03075 Eigenvalues --- 0.03197 0.03398 0.03679 0.03801 0.03853 Eigenvalues --- 0.03945 0.04277 0.04363 0.04457 0.04498 Eigenvalues --- 0.04562 0.04649 0.04723 0.04769 0.04814 Eigenvalues --- 0.04851 0.04907 0.05017 0.05049 0.05061 Eigenvalues --- 0.05118 0.05176 0.05304 0.05329 0.05415 Eigenvalues --- 0.05505 0.05591 0.05683 0.05775 0.05880 Eigenvalues --- 0.05924 0.06062 0.06149 0.06184 0.06393 Eigenvalues --- 0.06547 0.06618 0.06737 0.06760 0.06785 Eigenvalues --- 0.06901 0.06967 0.07041 0.07096 0.07192 Eigenvalues --- 0.07292 0.07446 0.07527 0.07687 0.08011 Eigenvalues --- 0.08407 0.08490 0.08846 0.09039 0.09390 Eigenvalues --- 0.09528 0.09845 0.10087 0.10236 0.10250 Eigenvalues --- 0.10397 0.10686 0.10694 0.10704 0.10857 Eigenvalues --- 0.11559 0.11720 0.12280 0.12662 0.13393 Eigenvalues --- 0.14141 0.15392 0.15541 0.15774 0.15865 Eigenvalues --- 0.15952 0.15973 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16019 0.16027 0.16040 Eigenvalues --- 0.16050 0.16077 0.16139 0.16259 0.16289 Eigenvalues --- 0.16378 0.16482 0.16726 0.17016 0.17155 Eigenvalues --- 0.17588 0.17599 0.17931 0.18267 0.18882 Eigenvalues --- 0.19176 0.19448 0.19904 0.20315 0.20516 Eigenvalues --- 0.20924 0.21156 0.21817 0.21949 0.22121 Eigenvalues --- 0.23169 0.23421 0.23865 0.24399 0.24903 Eigenvalues --- 0.24974 0.24999 0.25022 0.25087 0.25215 Eigenvalues --- 0.25320 0.25369 0.25770 0.25984 0.26097 Eigenvalues --- 0.26343 0.26645 0.27030 0.27055 0.27229 Eigenvalues --- 0.27435 0.27560 0.27627 0.28006 0.28052 Eigenvalues --- 0.28350 0.28596 0.28980 0.29614 0.30115 Eigenvalues --- 0.30386 0.30495 0.30520 0.30562 0.30598 Eigenvalues --- 0.30646 0.30716 0.30767 0.30819 0.30873 Eigenvalues --- 0.30899 0.31005 0.31064 0.31128 0.31136 Eigenvalues --- 0.31168 0.31241 0.31286 0.31533 0.31595 Eigenvalues --- 0.31714 0.31780 0.31860 0.31927 0.31936 Eigenvalues --- 0.31944 0.31949 0.32071 0.32541 0.32753 Eigenvalues --- 0.33585 0.33854 0.37113 0.37231 0.38375 Eigenvalues --- 0.38438 0.39880 0.40693 0.40794 0.40882 Eigenvalues --- 0.41072 0.41281 0.41369 0.41652 0.41732 Eigenvalues --- 0.41779 0.42411 0.42715 0.43049 0.43182 Eigenvalues --- 0.43456 0.43695 0.43957 0.44186 0.44701 Eigenvalues --- 0.45854 0.46426 0.47115 0.49324 0.50210 Eigenvalues --- 0.51115 0.51994 0.52516 0.52895 0.53128 Eigenvalues --- 0.53332 0.53464 0.53539 0.53693 0.54035 Eigenvalues --- 0.54199 0.54252 0.54438 0.54802 0.61864 Eigenvalues --- 0.70996 0.79814 0.88948 0.90042 0.90147 Eigenvalues --- 0.92285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.27863029D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=T DC= 4.64D-05 SmlDif= 1.00D-05 RMS Error= 0.1621902953D-02 NUsed= 5 EDIIS=T EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46414 0.00646 0.00358 0.00078 0.52504 Iteration 1 RMS(Cart)= 0.10653798 RMS(Int)= 0.01043240 Iteration 2 RMS(Cart)= 0.01112141 RMS(Int)= 0.00068780 Iteration 3 RMS(Cart)= 0.00070334 RMS(Int)= 0.00001614 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00001609 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001609 ITry= 1 IFail=0 DXMaxC= 5.85D-01 DCOld= 1.00D+10 DXMaxT= 7.03D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53243 0.00060 0.00112 0.00025 0.00137 2.53380 R2 2.58203 -0.00030 -0.00063 0.00009 -0.00054 2.58149 R3 2.84304 0.00089 0.00307 0.00032 0.00339 2.84643 R4 2.90769 -0.00040 -0.00118 0.00010 -0.00108 2.90662 R5 2.07110 0.00090 0.00121 0.00024 0.00145 2.07255 R6 2.69439 -0.00036 -0.00089 -0.00069 -0.00157 2.69282 R7 2.67325 0.00179 0.00097 0.00078 0.00175 2.67500 R8 2.90511 -0.00083 -0.00345 -0.00082 -0.00428 2.90083 R9 2.07619 0.00089 0.00115 0.00026 0.00141 2.07760 R10 2.65836 0.00083 0.00314 0.00061 0.00375 2.66211 R11 2.84286 -0.00093 -0.00197 -0.00031 -0.00229 2.84058 R12 2.07488 0.00060 0.00068 0.00010 0.00078 2.07567 R13 2.71257 0.00074 0.00225 0.00079 0.00304 2.71561 R14 2.04988 0.00015 -0.00022 0.00000 -0.00023 2.04965 R15 2.71114 -0.00010 0.00257 0.00028 0.00285 2.71399 R16 1.85305 -0.00091 -0.00126 -0.00040 -0.00166 1.85139 R17 1.83332 -0.00009 -0.00006 0.00001 -0.00005 1.83327 R18 2.54782 0.00078 -0.00084 0.00016 -0.00069 2.54713 R19 2.28621 0.00023 0.00079 0.00017 0.00097 2.28718 R20 2.72719 -0.00043 -0.00079 -0.00065 -0.00145 2.72574 R21 2.06322 0.00021 0.00004 0.00015 0.00019 2.06341 R22 2.06443 0.00095 0.00168 0.00041 0.00209 2.06652 R23 2.05961 0.00052 -0.00011 0.00013 0.00002 2.05963 R24 2.90470 0.00070 0.00124 0.00109 0.00231 2.90702 R25 2.06157 0.00128 0.00303 0.00100 0.00403 2.06560 R26 2.70460 0.00043 -0.00074 -0.00069 -0.00143 2.70317 R27 2.87293 0.00088 0.00119 0.00040 0.00158 2.87452 R28 2.92873 -0.00119 -0.00117 -0.00075 -0.00191 2.92681 R29 2.06385 0.00117 0.00211 0.00030 0.00241 2.06627 R30 2.66330 0.00114 0.00086 0.00026 0.00111 2.66441 R31 2.68567 -0.00016 -0.00253 0.00003 -0.00251 2.68316 R32 2.90203 -0.00023 -0.00297 -0.00083 -0.00379 2.89824 R33 2.07406 0.00032 0.00137 0.00025 0.00162 2.07568 R34 2.68700 -0.00064 -0.00183 -0.00050 -0.00233 2.68467 R35 2.95675 0.00034 0.00139 -0.00040 0.00099 2.95774 R36 2.06147 0.00097 0.00208 0.00050 0.00258 2.06405 R37 2.70233 0.00140 0.00248 0.00114 0.00362 2.70595 R38 2.05406 -0.00005 0.00040 0.00017 0.00058 2.05464 R39 2.71355 0.00025 -0.00495 -0.00074 -0.00569 2.70786 R40 1.83762 -0.00133 -0.00115 -0.00008 -0.00123 1.83639 R41 1.83845 0.00062 0.00182 0.00043 0.00225 1.84070 R42 2.52125 0.00157 0.00440 0.00046 0.00486 2.52611 R43 2.29337 0.00038 -0.00022 0.00012 -0.00009 2.29327 R44 2.71953 0.00074 0.00072 0.00039 0.00111 2.72063 R45 2.06448 0.00025 0.00036 0.00009 0.00045 2.06493 R46 2.05828 0.00040 0.00070 0.00015 0.00085 2.05913 R47 2.06399 0.00033 0.00059 0.00014 0.00073 2.06472 R48 2.89672 -0.00031 0.00526 0.00158 0.00681 2.90353 R49 2.07555 -0.00009 -0.00132 -0.00014 -0.00146 2.07409 R50 2.70672 -0.00105 0.00195 -0.00054 0.00143 2.70815 R51 2.87355 -0.00016 0.00036 0.00008 0.00045 2.87399 R52 2.93410 -0.00025 0.00085 0.00016 0.00102 2.93512 R53 2.06272 0.00053 0.00137 0.00027 0.00164 2.06436 R54 2.69589 0.00005 0.00339 0.00134 0.00476 2.70065 R55 2.66330 0.00001 -0.00471 -0.00072 -0.00543 2.65787 R56 2.89674 -0.00012 0.00291 -0.00025 0.00266 2.89939 R57 2.07366 0.00045 0.00064 0.00012 0.00076 2.07442 R58 2.67253 0.00047 0.00041 -0.00040 0.00001 2.67254 R59 2.95742 0.00113 0.00108 -0.00126 -0.00022 2.95720 R60 2.06626 0.00089 -0.00182 0.00015 -0.00168 2.06459 R61 2.68975 -0.00154 0.00058 0.00005 0.00063 2.69039 R62 2.06363 0.00039 0.00102 0.00024 0.00126 2.06489 R63 2.69201 0.00196 0.00417 0.00138 0.00555 2.69756 R64 1.84092 -0.00062 0.00019 -0.00022 -0.00003 1.84089 R65 1.83353 0.00183 -0.00035 0.00038 0.00003 1.83357 R66 2.54282 -0.00055 -0.00183 -0.00027 -0.00210 2.54073 R67 2.28645 0.00174 0.00064 0.00028 0.00091 2.28736 R68 2.72985 -0.00074 -0.00173 -0.00038 -0.00211 2.72774 R69 2.06265 0.00044 0.00110 0.00028 0.00138 2.06402 R70 2.06344 0.00037 0.00046 0.00014 0.00059 2.06403 R71 2.05743 0.00052 0.00091 0.00028 0.00119 2.05862 R72 2.92887 -0.00030 -0.00206 -0.00051 -0.00256 2.92631 R73 2.07110 0.00019 0.00019 0.00009 0.00028 2.07138 R74 2.70212 0.00047 0.00059 0.00025 0.00084 2.70296 R75 2.92408 -0.00046 -0.00062 -0.00042 -0.00104 2.92304 R76 2.92645 -0.00180 -0.00426 -0.00257 -0.00684 2.91962 R77 2.06899 0.00082 0.00154 0.00032 0.00186 2.07085 R78 2.75269 0.00011 0.00181 0.00032 0.00213 2.75482 R79 2.59653 -0.00041 -0.00161 -0.00013 -0.00173 2.59479 R80 2.90139 0.00020 0.00317 0.00137 0.00452 2.90591 R81 2.06978 0.00128 0.00333 0.00125 0.00458 2.07436 R82 2.70256 -0.00236 -0.00678 -0.00186 -0.00864 2.69392 R83 2.90204 -0.00042 -0.00096 0.00029 -0.00066 2.90138 R84 2.06990 0.00073 0.00099 0.00011 0.00110 2.07100 R85 2.67865 -0.00162 -0.00310 -0.00070 -0.00380 2.67485 R86 2.07122 0.00027 0.00002 0.00002 0.00004 2.07125 R87 1.84816 -0.00163 -0.00202 -0.00084 -0.00285 1.84531 R88 1.83684 -0.00042 -0.00125 -0.00021 -0.00146 1.83538 R89 1.85106 -0.00002 -0.00029 -0.00008 -0.00037 1.85069 R90 2.53284 0.00071 -0.00139 -0.00012 -0.00151 2.53134 R91 2.28417 0.00039 0.00152 0.00032 0.00184 2.28601 R92 1.85672 0.00067 0.00097 0.00034 0.00131 1.85802 A1 2.16381 0.00010 0.00252 0.00040 0.00299 2.16679 A2 2.12687 -0.00030 -0.00643 -0.00150 -0.00797 2.11891 A3 1.99187 0.00020 0.00408 0.00112 0.00517 1.99704 A4 1.89603 -0.00053 -0.00555 -0.00077 -0.00633 1.88971 A5 1.94726 0.00007 0.00403 0.00095 0.00503 1.95229 A6 1.98368 -0.00022 0.00267 0.00006 0.00273 1.98640 A7 1.89008 0.00002 0.00079 0.00058 0.00136 1.89145 A8 1.85266 -0.00040 -0.00584 -0.00126 -0.00709 1.84557 A9 1.88980 0.00103 0.00324 0.00035 0.00358 1.89338 A10 1.89036 0.00043 -0.00054 0.00017 -0.00032 1.89003 A11 1.87266 -0.00024 -0.00170 -0.00049 -0.00220 1.87046 A12 1.97468 0.00000 0.00074 -0.00015 0.00057 1.97525 A13 1.87486 -0.00004 0.00417 0.00115 0.00530 1.88016 A14 1.88998 -0.00045 -0.00192 -0.00028 -0.00221 1.88777 A15 1.95784 0.00031 -0.00052 -0.00030 -0.00081 1.95703 A16 1.93511 0.00006 -0.00468 -0.00078 -0.00542 1.92970 A17 1.87188 -0.00007 0.00135 0.00077 0.00210 1.87398 A18 1.85267 0.00005 0.00035 0.00017 0.00051 1.85318 A19 1.91100 0.00019 0.00275 0.00081 0.00355 1.91455 A20 1.96162 -0.00016 0.00120 -0.00023 0.00096 1.96257 A21 1.92895 -0.00008 -0.00111 -0.00073 -0.00183 1.92712 A22 2.12604 -0.00016 -0.00205 -0.00026 -0.00225 2.12378 A23 2.05814 0.00017 0.00008 -0.00012 -0.00006 2.05809 A24 2.09859 -0.00001 0.00184 0.00038 0.00220 2.10079 A25 2.03201 -0.00008 0.00300 0.00063 0.00374 2.03575 A26 2.10368 0.00399 0.00526 0.00066 0.00591 2.10959 A27 1.87537 -0.00051 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-0.01605 -0.08837 0.28536 D137 -2.84751 0.00097 -0.05453 -0.01201 -0.06653 -2.91405 D138 1.52041 0.00013 0.02256 0.00683 0.02940 1.54981 D139 -0.52597 -0.00033 0.02094 0.00703 0.02797 -0.49800 D140 -2.66049 -0.00007 0.02119 0.00667 0.02786 -2.63263 D141 -0.52578 0.00060 0.02889 0.00894 0.03783 -0.48796 D142 -2.57216 0.00014 0.02726 0.00913 0.03639 -2.53577 D143 1.57650 0.00040 0.02751 0.00877 0.03629 1.61279 D144 -2.65457 0.00042 0.03176 0.00841 0.04016 -2.61441 D145 1.58224 -0.00004 0.03013 0.00861 0.03872 1.62096 D146 -0.55228 0.00022 0.03038 0.00825 0.03862 -0.51367 D147 -0.59172 -0.00033 -0.04182 -0.01120 -0.05303 -0.64475 D148 -2.69904 0.00020 -0.03832 -0.00925 -0.04759 -2.74662 D149 1.50208 0.00038 -0.03576 -0.00900 -0.04477 1.45731 D150 -2.50596 0.00011 0.03293 0.00732 0.04028 -2.46568 D151 -0.39556 0.00027 0.04185 0.00808 0.04993 -0.34563 D152 1.62396 0.00005 0.03612 0.00693 0.04302 1.66698 D153 0.99889 -0.00028 0.01628 0.00705 0.02331 1.02221 D154 3.10221 -0.00045 0.01440 0.00733 0.02171 3.12393 D155 -1.12862 0.00015 0.00119 0.00700 0.00819 -1.12043 D156 3.03577 -0.00002 0.01822 0.00624 0.02445 3.06022 D157 -1.14409 -0.00019 0.01634 0.00651 0.02285 -1.12124 D158 0.90826 0.00041 0.00314 0.00619 0.00933 0.91759 D159 -1.14768 -0.00040 0.01763 0.00715 0.02477 -1.12291 D160 0.95563 -0.00057 0.01575 0.00743 0.02317 0.97881 D161 3.00799 0.00003 0.00254 0.00710 0.00965 3.01764 D162 1.04146 0.00039 0.03989 0.00868 0.04856 1.09002 D163 -3.12287 0.00035 0.03702 0.00703 0.04406 -3.07880 D164 -1.05525 0.00040 0.03821 0.00843 0.04664 -1.00861 D165 -2.44032 -0.00043 -0.04101 -0.02186 -0.06288 -2.50321 D166 -0.36867 -0.00013 -0.04137 -0.01914 -0.06052 -0.42919 D167 1.73350 -0.00006 -0.04655 -0.01991 -0.06649 1.66701 D168 1.73930 -0.00039 -0.03996 -0.02307 -0.06302 1.67628 D169 -2.47223 -0.00009 -0.04032 -0.02035 -0.06066 -2.53289 D170 -0.37006 -0.00002 -0.04550 -0.02112 -0.06663 -0.43669 D171 -0.35755 -0.00119 -0.02063 -0.02189 -0.04253 -0.40007 D172 1.71411 -0.00089 -0.02099 -0.01917 -0.04016 1.67394 D173 -2.46691 -0.00082 -0.02617 -0.01995 -0.04613 -2.51305 D174 2.21094 -0.00014 -0.27935 -0.04475 -0.32419 1.88675 D175 0.08719 -0.00027 -0.28922 -0.04470 -0.33386 -0.24667 D176 -2.01438 -0.00028 -0.28037 -0.04377 -0.32412 -2.33850 D177 2.75242 -0.00034 -0.02870 -0.00802 -0.03672 2.71570 D178 -1.45173 -0.00044 -0.02609 -0.00747 -0.03357 -1.48531 D179 0.67310 -0.00052 -0.02968 -0.00824 -0.03792 0.63518 D180 3.06940 0.00070 0.02139 0.00568 0.02705 3.09645 D181 0.00883 -0.00040 0.00358 0.00162 0.00522 0.01405 D182 -1.01536 -0.00002 -0.03233 -0.00563 -0.03796 -1.05332 D183 1.09352 -0.00011 -0.03370 -0.00591 -0.03961 1.05391 D184 -3.10463 -0.00006 -0.03247 -0.00571 -0.03818 3.14037 D185 -2.55919 -0.00039 -0.00359 -0.00525 -0.00884 -2.56804 D186 1.59443 0.00020 0.00341 -0.00360 -0.00020 1.59424 D187 -0.48060 -0.00009 -0.00342 -0.00521 -0.00862 -0.48922 D188 1.70597 -0.00049 -0.00503 -0.00606 -0.01109 1.69487 D189 -0.42359 0.00010 0.00197 -0.00441 -0.00245 -0.42604 D190 -2.49862 -0.00019 -0.00486 -0.00602 -0.01088 -2.50950 D191 -0.50691 -0.00021 -0.00042 -0.00452 -0.00495 -0.51186 D192 -2.63647 0.00037 0.00657 -0.00287 0.00370 -2.63277 D193 1.57168 0.00008 -0.00025 -0.00448 -0.00473 1.56695 D194 -0.68654 0.00012 -0.00189 0.00364 0.00176 -0.68478 D195 -2.73746 0.00009 -0.00299 0.00340 0.00041 -2.73705 D196 1.55578 0.00017 -0.00708 0.00176 -0.00531 1.55047 D197 2.48405 -0.00039 -0.01150 -0.00492 -0.01642 2.46763 D198 -0.70183 0.00009 -0.00224 -0.00237 -0.00461 -0.70644 D199 -1.72992 -0.00039 -0.00996 -0.00506 -0.01503 -1.74494 D200 1.36739 0.00009 -0.00070 -0.00251 -0.00322 1.36417 D201 0.24299 -0.00061 -0.00732 -0.00381 -0.01112 0.23186 D202 -2.94290 -0.00013 0.00195 -0.00126 0.00068 -2.94221 D203 1.65516 -0.00024 -0.01940 -0.01632 -0.03572 1.61944 D204 -0.45181 -0.00004 -0.01262 -0.01593 -0.02855 -0.48036 D205 -2.52098 0.00006 -0.01631 -0.01511 -0.03142 -2.55240 D206 -0.41649 -0.00027 -0.01674 -0.01346 -0.03021 -0.44670 D207 -2.52346 -0.00007 -0.00997 -0.01307 -0.02304 -2.54650 D208 1.69056 0.00002 -0.01365 -0.01225 -0.02591 1.66465 D209 -2.51866 0.00003 -0.01684 -0.01542 -0.03226 -2.55092 D210 1.65755 0.00023 -0.01006 -0.01503 -0.02508 1.63247 D211 -0.41162 0.00033 -0.01375 -0.01420 -0.02796 -0.43957 D212 1.15006 0.00002 0.00993 0.00607 0.01598 1.16604 D213 -0.95349 0.00079 0.01620 0.01039 0.02658 -0.92691 D214 -2.98589 0.00086 0.01381 0.00907 0.02286 -2.96302 D215 0.61058 0.00006 -0.01429 -0.01208 -0.02638 0.58419 D216 2.74977 -0.00045 -0.01671 -0.01359 -0.03030 2.71947 D217 -1.50041 -0.00058 -0.01605 -0.01332 -0.02936 -1.52977 D218 -0.64836 -0.00034 0.01763 0.01231 0.02994 -0.61843 D219 1.37840 -0.00036 0.02163 0.01317 0.03479 1.41319 D220 -2.90101 -0.00028 0.02476 0.01387 0.03864 -2.86237 D221 1.44705 -0.00013 0.01371 0.01211 0.02582 1.47287 D222 -2.80937 -0.00016 0.01772 0.01297 0.03067 -2.77870 D223 -0.80559 -0.00008 0.02085 0.01367 0.03452 -0.77108 D224 -2.73344 0.00023 0.01736 0.01507 0.03244 -2.70101 D225 -0.70668 0.00020 0.02136 0.01593 0.03729 -0.66939 D226 1.29710 0.00028 0.02450 0.01664 0.04113 1.33824 D227 -2.80857 -0.00030 -0.10178 -0.01300 -0.11475 -2.92333 D228 -0.68614 -0.00026 -0.09976 -0.01297 -0.11276 -0.79891 D229 1.41728 -0.00026 -0.10214 -0.01113 -0.11326 1.30402 D230 -0.99954 -0.00027 -0.00798 -0.00338 -0.01137 -1.01091 D231 1.09001 0.00011 -0.00950 -0.00340 -0.01292 1.07709 D232 -3.12109 0.00004 -0.00315 -0.00213 -0.00529 -3.12638 D233 -3.02915 -0.00014 -0.00912 -0.00269 -0.01181 -3.04096 D234 -0.93960 0.00023 -0.01064 -0.00271 -0.01336 -0.95296 D235 1.13248 0.00016 -0.00428 -0.00145 -0.00573 1.12675 D236 1.21965 -0.00043 -0.01294 -0.00405 -0.01700 1.20265 D237 -2.97398 -0.00006 -0.01446 -0.00407 -0.01855 -2.99253 D238 -0.90190 -0.00013 -0.00811 -0.00280 -0.01092 -0.91282 D239 1.08633 -0.00010 0.00748 0.00440 0.01186 1.09820 D240 -1.13033 0.00038 0.01296 0.00526 0.01823 -1.11210 D241 3.10624 0.00000 0.00844 0.00373 0.01217 3.11840 D242 -0.02329 0.00008 0.00476 0.00176 0.00653 -0.01676 D243 -3.12108 -0.00038 -0.00439 -0.00074 -0.00513 -3.12621 Item Value Threshold Converged? Maximum Force 0.003995 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.585240 0.001800 NO RMS Displacement 0.109052 0.001200 NO Predicted change in Energy=-4.951818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:05:38 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.485505 0.110967 0.999961 2 6 0 -5.972224 0.151877 -0.830521 3 6 0 -6.666783 1.435045 -1.317214 4 6 0 -8.175727 1.286687 -1.077494 5 6 0 -8.440489 0.735181 0.295552 6 1 0 -6.505094 1.499863 -2.402745 7 1 0 -8.621887 2.286365 -1.167256 8 1 0 -9.412369 0.863074 0.759786 9 1 0 -6.373750 -0.694161 -1.401355 10 8 0 -6.209603 -0.087411 0.554023 11 8 0 -4.574679 0.138071 -1.055161 12 8 0 -6.227116 2.592438 -0.645161 13 1 0 -5.349699 2.823694 -1.014615 14 8 0 -8.663713 0.424634 -2.118558 15 1 0 -9.524373 0.077208 -1.836246 16 6 0 -7.743793 -0.396474 2.394462 17 8 0 -7.050935 -1.461210 2.845096 18 8 0 -8.545697 0.152992 3.115517 19 6 0 -6.481196 -2.455123 1.968708 20 1 0 -6.511787 -3.385111 2.540065 21 1 0 -7.077050 -2.572190 1.059247 22 1 0 -5.452781 -2.211200 1.702684 23 6 0 -2.403494 -0.389211 -0.216154 24 6 0 -0.920363 1.369122 -0.774115 25 6 0 -1.772709 2.204561 0.212969 26 6 0 -3.261391 1.990753 -0.087531 27 6 0 -3.656106 0.478427 -0.004925 28 1 0 -1.858361 -0.443300 0.729735 29 1 0 -1.531534 3.265453 0.061870 30 1 0 -3.849246 2.558438 0.637150 31 1 0 -4.092861 0.254837 0.965336 32 1 0 -0.702973 1.938601 -1.681864 33 8 0 -1.578701 0.205607 -1.222194 34 8 0 0.298494 1.077647 -0.106691 35 8 0 -1.567519 1.824607 1.566420 36 1 0 -0.605253 1.788378 1.697100 37 8 0 -3.550215 2.533464 -1.380769 38 1 0 -3.620851 1.775822 -1.988860 39 6 0 -2.768769 -1.822977 -0.569315 40 8 0 -2.205240 -2.260230 -1.699878 41 8 0 -3.481233 -2.492799 0.149316 42 6 0 -2.505907 -3.625266 -2.044847 43 1 0 -3.582278 -3.754104 -2.182138 44 1 0 -1.973158 -3.812049 -2.976845 45 1 0 -2.160843 -4.301322 -1.258932 46 6 0 2.666922 0.950134 -0.509004 47 6 0 3.524693 -1.050802 0.421607 48 6 0 2.637725 -1.746421 -0.646957 49 6 0 1.230419 -1.135698 -0.623189 50 6 0 1.284640 0.403837 -0.898404 51 1 0 3.358394 0.721064 -1.330002 52 1 0 2.557760 -2.804940 -0.367365 53 1 0 0.615038 -1.615032 -1.388156 54 1 0 1.106677 0.605859 -1.957409 55 1 0 3.441261 -1.557162 1.385975 56 8 0 3.114158 0.292832 0.683340 57 8 0 4.853018 -1.073442 -0.040165 58 8 0 3.158119 -1.606513 -1.954515 59 1 0 4.024428 -2.052033 -1.956793 60 8 0 0.648275 -1.425801 0.643241 61 1 0 0.623084 -0.594151 1.142412 62 6 0 2.671345 2.462565 -0.349243 63 8 0 3.401189 2.876226 0.701412 64 8 0 2.121282 3.200612 -1.135267 65 6 0 3.486102 4.308045 0.863452 66 1 0 3.946821 4.762567 -0.016391 67 1 0 2.489814 4.731889 1.007518 68 1 0 4.102966 4.461921 1.748065 69 6 0 7.114857 -1.898979 0.199220 70 6 0 7.553018 0.355075 -0.563598 71 6 0 6.802689 1.024078 0.609622 72 6 0 6.308279 -0.016381 1.628276 73 6 0 5.878877 -1.311113 0.923606 74 1 0 7.613315 -2.591526 0.887266 75 1 0 5.941751 1.571109 0.204044 76 1 0 7.161616 -0.266406 2.268865 77 1 0 5.516071 -2.031990 1.665261 78 1 0 6.862410 0.149576 -1.389259 79 8 0 8.106200 -0.917469 -0.116648 80 8 0 8.581309 1.123695 -1.050693 81 1 0 8.949707 1.609441 -0.287885 82 8 0 7.705761 1.934742 1.232012 83 1 0 7.303371 2.197672 2.075969 84 8 0 5.329111 0.534047 2.489562 85 1 0 4.556210 0.790114 1.945348 86 6 0 6.752171 -2.715634 -1.063373 87 8 0 7.613356 -2.537312 -2.073763 88 8 0 5.808324 -3.469383 -1.129674 89 1 0 8.285933 -1.892658 -1.759453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1344139 0.0222859 0.0211027 Leave Link 202 at Sat Mar 29 12:05:38 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 7756.5054535703 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:05:38 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= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 696 714 718 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:05:41 2014, MaxMem= 1048576000 cpu: 20.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:05:41 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.009169 0.002758 -0.013039 Rot= 0.999999 -0.001044 -0.000225 0.000408 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= -2856.86062929121 Leave Link 401 at Sat Mar 29 12:05:47 2014, MaxMem= 1048576000 cpu: 44.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.91088869060 DIIS: error= 3.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91088869060 IErMin= 1 ErrMin= 3.15D-03 ErrMax= 3.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-02 BMatP= 3.21D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.353 Goal= None Shift= 0.000 GapD= 1.353 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.84D-04 MaxDP=5.57D-02 OVMax= 3.42D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.84D-04 CP: 9.99D-01 E= -2856.96776082809 Delta-E= -0.056872137493 Rises=F Damp=F DIIS: error= 4.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96776082809 IErMin= 2 ErrMin= 4.72D-04 ErrMax= 4.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-04 BMatP= 3.21D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.72D-03 Coeff-Com: -0.400D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.398D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.62D-05 MaxDP=5.66D-03 DE=-5.69D-02 OVMax= 9.33D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.34D-05 CP: 9.99D-01 1.06D+00 E= -2856.96761911839 Delta-E= 0.000141709705 Rises=F Damp=F DIIS: error= 8.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96776082809 IErMin= 2 ErrMin= 4.72D-04 ErrMax= 8.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 7.85D-04 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 Coeff-Com: -0.447D-01 0.632D+00 0.412D+00 Coeff-En: 0.000D+00 0.542D+00 0.458D+00 Coeff: -0.113D-01 0.565D+00 0.446D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=4.90D-03 DE= 1.42D-04 OVMax= 7.69D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.72D-05 CP: 9.99D-01 1.08D+00 4.55D-01 E= -2856.96862657790 Delta-E= -0.001007459514 Rises=F Damp=F DIIS: error= 4.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96862657790 IErMin= 4 ErrMin= 4.33D-04 ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 7.85D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: -0.212D-01 0.238D+00 0.295D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.120D+00 0.880D+00 Coeff: -0.212D-01 0.237D+00 0.294D+00 0.490D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=2.03D-03 DE=-1.01D-03 OVMax= 2.75D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.54D-06 CP: 9.99D-01 1.08D+00 5.45D-01 6.33D-01 E= -2856.96877171111 Delta-E= -0.000145133210 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96877171111 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 2.06D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.714D-02 0.649D-01 0.128D+00 0.302D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.713D-02 0.648D-01 0.128D+00 0.302D+00 0.512D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=3.98D-04 DE=-1.45D-04 OVMax= 5.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96874859590 Delta-E= 0.000023115212 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96874859590 IErMin= 1 ErrMin= 7.07D-05 ErrMax= 7.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-06 BMatP= 7.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=3.98D-04 DE= 2.31D-05 OVMax= 3.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.96875354323 Delta-E= -0.000004947333 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96875354323 IErMin= 2 ErrMin= 3.20D-05 ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 7.65D-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= 0.201 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=3.03D-04 DE=-4.95D-06 OVMax= 3.83D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 9.95D-01 E= -2856.96875326046 Delta-E= 0.000000282775 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96875354323 IErMin= 2 ErrMin= 3.20D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01 0.514D+00 0.475D+00 Coeff: 0.110D-01 0.514D+00 0.475D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.02D-04 DE= 2.83D-07 OVMax= 2.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.46D-07 CP: 1.00D+00 1.01D+00 4.92D-01 E= -2856.96875554534 Delta-E= -0.000002284887 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96875554534 IErMin= 4 ErrMin= 8.32D-06 ErrMax= 8.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-02 0.304D+00 0.303D+00 0.398D+00 Coeff: -0.407D-02 0.304D+00 0.303D+00 0.398D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=3.39D-05 DE=-2.28D-06 OVMax= 5.47D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.01D+00 5.08D-01 4.98D-01 E= -2856.96875564010 Delta-E= -0.000000094755 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96875564010 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-02 0.124D+00 0.126D+00 0.208D+00 0.545D+00 Coeff: -0.272D-02 0.124D+00 0.126D+00 0.208D+00 0.545D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.15D-08 MaxDP=4.41D-06 DE=-9.48D-08 OVMax= 7.78D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.69D-08 CP: 1.00D+00 1.01D+00 5.05D-01 4.99D-01 6.95D-01 E= -2856.96875564276 Delta-E= -0.000000002661 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96875564276 IErMin= 6 ErrMin= 2.51D-07 ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-03 0.327D-01 0.338D-01 0.616D-01 0.217D+00 0.655D+00 Coeff: -0.849D-03 0.327D-01 0.338D-01 0.616D-01 0.217D+00 0.655D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=2.01D-06 DE=-2.66D-09 OVMax= 2.25D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.01D+00 5.05D-01 5.03D-01 7.26D-01 CP: 9.27D-01 E= -2856.96875564275 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96875564276 IErMin= 6 ErrMin= 2.51D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-05-0.447D-02-0.410D-02-0.264D-02 0.326D-01 0.457D+00 Coeff-Com: 0.522D+00 Coeff: -0.794D-05-0.447D-02-0.410D-02-0.264D-02 0.326D-01 0.457D+00 Coeff: 0.522D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.27D-06 DE= 1.09D-11 OVMax= 1.43D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.82D-09 CP: 1.00D+00 1.01D+00 5.06D-01 5.05D-01 7.36D-01 CP: 9.90D-01 6.24D-01 E= -2856.96875564255 Delta-E= 0.000000000195 Rises=F Damp=F DIIS: error= 5.80D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96875564276 IErMin= 8 ErrMin= 5.80D-08 ErrMax= 5.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-12 BMatP= 7.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-04-0.575D-02-0.564D-02-0.741D-02-0.148D-02 0.210D+00 Coeff-Com: 0.317D+00 0.493D+00 Coeff: 0.753D-04-0.575D-02-0.564D-02-0.741D-02-0.148D-02 0.210D+00 Coeff: 0.317D+00 0.493D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=3.13D-07 DE= 1.95D-10 OVMax= 4.37D-07 SCF Done: E(RB3LYP) = -2856.96875564 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0086 KE= 2.832478421236D+03 PE=-2.220525169929D+04 EE= 8.759299068841D+03 Leave Link 502 at Sat Mar 29 12:09:12 2014, MaxMem= 1048576000 cpu: 1637.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:09:13 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:09:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:10:09 2014, MaxMem= 1048576000 cpu: 444.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.02096487D+00 1.78885472D-01-3.27441650D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255362 0.000285938 -0.000229781 2 6 0.000003205 0.000541935 0.000855762 3 6 -0.000300855 -0.000490967 -0.000117569 4 6 0.000342818 -0.000022940 0.000475317 5 6 -0.000101773 0.000093121 -0.000359022 6 1 0.000129053 -0.000001474 -0.000262316 7 1 -0.000066912 0.000168347 -0.000116835 8 1 -0.000057231 -0.000005150 -0.000021819 9 1 -0.000123470 -0.000103406 -0.000300105 10 8 -0.000376883 -0.000423517 -0.000234177 11 8 0.000193323 0.000035108 0.000012627 12 8 0.000026080 0.000295481 0.000348518 13 1 -0.000259165 -0.000165771 0.000023887 14 8 -0.000066086 -0.000185960 -0.000106054 15 1 0.000010934 0.000071668 -0.000005154 16 6 0.000284273 0.000080041 0.000186508 17 8 -0.000396868 -0.000292355 -0.000026909 18 8 -0.000027195 0.000022890 0.000018981 19 6 0.000432853 0.000069307 0.000287714 20 1 -0.000052802 -0.000048630 0.000020962 21 1 -0.000249709 -0.000040830 -0.000128170 22 1 0.000095139 0.000060975 0.000009486 23 6 -0.000019225 -0.000061864 -0.000291849 24 6 -0.000182588 0.000250236 0.000064261 25 6 -0.000338400 -0.000413147 -0.000321097 26 6 0.000212093 -0.000310296 -0.000024562 27 6 0.000095819 0.000035949 0.000016493 28 1 0.000542718 -0.000237532 0.000145281 29 1 0.000157880 0.000087644 0.000108191 30 1 -0.000099456 0.000058711 0.000292326 31 1 -0.000010663 0.000038343 -0.000061717 32 1 0.000049497 0.000375007 -0.000158529 33 8 0.000349159 -0.000159142 0.000194790 34 8 0.000305845 -0.000120517 0.000702521 35 8 0.000776914 0.000456897 -0.000221317 36 1 -0.000658635 0.000040287 0.000048345 37 8 0.000275491 0.000457245 -0.000429463 38 1 -0.000170864 -0.000188119 0.000136068 39 6 0.000115590 0.000297025 0.000927280 40 8 0.000117285 -0.000069589 -0.000440230 41 8 -0.000346350 -0.000187439 -0.000351544 42 6 -0.000056277 -0.000181584 -0.000024491 43 1 -0.000069561 -0.000005708 -0.000013692 44 1 0.000057262 0.000005814 -0.000102990 45 1 0.000033576 -0.000031891 0.000089123 46 6 0.000670337 -0.000775971 0.000592784 47 6 -0.000160379 -0.000279966 -0.000307366 48 6 -0.000211833 0.000346128 0.000644607 49 6 -0.000060375 -0.000094361 0.000033805 50 6 -0.000223315 0.000627241 -0.000480921 51 1 0.000032619 0.000143297 -0.000007249 52 1 0.000116740 -0.000170060 -0.000074779 53 1 -0.000111576 0.000150551 -0.000258147 54 1 -0.000087394 -0.000117468 -0.000071429 55 1 -0.000105122 0.000037727 0.000086573 56 8 0.000156187 0.000102718 -0.000542954 57 8 -0.000390748 0.000627641 -0.000380258 58 8 0.000433733 -0.000084778 -0.000241485 59 1 -0.000277734 -0.000035436 -0.000053113 60 8 0.000466388 -0.000296355 0.000695369 61 1 -0.001092800 -0.000027918 -0.000456717 62 6 0.000405742 -0.000002768 0.000125266 63 8 -0.000138950 0.000222748 -0.000043963 64 8 -0.000560184 0.000065041 -0.000226689 65 6 -0.000028638 -0.000412984 -0.000040857 66 1 0.000018957 0.000077865 -0.000113385 67 1 -0.000087094 0.000089172 -0.000009382 68 1 0.000038225 0.000014836 0.000151430 69 6 -0.000433569 -0.000098867 -0.000086338 70 6 -0.000012049 0.000589839 0.000644099 71 6 0.001034893 0.000075659 -0.000174308 72 6 -0.000724806 -0.000104045 0.000320016 73 6 0.000633024 -0.000246005 0.000236445 74 1 0.000000775 0.000047723 0.000135213 75 1 -0.000453378 0.000050972 -0.000072666 76 1 0.000206970 -0.000045846 0.000044717 77 1 -0.000090173 -0.000054812 -0.000005750 78 1 -0.000410758 0.000027451 0.000028722 79 8 0.000604179 0.000158463 -0.000076478 80 8 0.000235865 -0.000175228 0.000692697 81 1 -0.000084448 -0.000100776 -0.000578662 82 8 -0.000777458 -0.000754520 -0.000289989 83 1 0.000283380 0.000188927 -0.000126382 84 8 0.000371148 0.000036462 -0.000404941 85 1 -0.000072485 -0.000006036 0.000018143 86 6 0.000099331 -0.000155160 0.000210488 87 8 -0.000059433 0.000050614 -0.000148737 88 8 -0.000115345 0.000033753 0.000025771 89 1 0.000130349 0.000194389 -0.000028251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092800 RMS 0.000298433 Leave Link 716 at Sat Mar 29 12:10:09 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327445 RMS 0.000210430 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 = .21043D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 DE= -4.39D-04 DEPred=-4.95D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-01 DXNew= 1.1819D+00 2.5059D+00 Trust test= 8.87D-01 RLast= 8.35D-01 DXMaxT set to 1.18D+00 ITU= 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00026 0.00152 0.00390 0.00433 0.00452 Eigenvalues --- 0.00467 0.00539 0.00563 0.00599 0.00637 Eigenvalues --- 0.00686 0.00758 0.00947 0.01060 0.01147 Eigenvalues --- 0.01238 0.01272 0.01288 0.01313 0.01371 Eigenvalues --- 0.01383 0.01418 0.01489 0.01508 0.01548 Eigenvalues --- 0.01559 0.01592 0.01627 0.01769 0.01858 Eigenvalues --- 0.01950 0.02093 0.02167 0.02204 0.02351 Eigenvalues --- 0.02494 0.02611 0.02649 0.02875 0.03084 Eigenvalues --- 0.03299 0.03420 0.03689 0.03813 0.03880 Eigenvalues --- 0.04018 0.04290 0.04376 0.04461 0.04507 Eigenvalues --- 0.04594 0.04666 0.04728 0.04771 0.04810 Eigenvalues --- 0.04882 0.04902 0.04958 0.05014 0.05086 Eigenvalues --- 0.05164 0.05195 0.05285 0.05324 0.05426 Eigenvalues --- 0.05512 0.05596 0.05705 0.05757 0.05890 Eigenvalues --- 0.05969 0.06132 0.06178 0.06267 0.06470 Eigenvalues --- 0.06556 0.06621 0.06704 0.06787 0.06832 Eigenvalues --- 0.06914 0.07010 0.07055 0.07093 0.07242 Eigenvalues --- 0.07356 0.07440 0.07584 0.07726 0.08087 Eigenvalues --- 0.08454 0.08573 0.08830 0.09064 0.09487 Eigenvalues --- 0.09552 0.09814 0.10076 0.10238 0.10249 Eigenvalues --- 0.10421 0.10691 0.10696 0.10717 0.10893 Eigenvalues --- 0.11545 0.11704 0.12338 0.12637 0.13361 Eigenvalues --- 0.14165 0.15374 0.15545 0.15756 0.15777 Eigenvalues --- 0.15941 0.15962 0.15969 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16020 0.16026 0.16037 Eigenvalues --- 0.16046 0.16080 0.16178 0.16264 0.16349 Eigenvalues --- 0.16418 0.16512 0.16774 0.17054 0.17152 Eigenvalues --- 0.17583 0.17608 0.18250 0.18324 0.18892 Eigenvalues --- 0.19258 0.19292 0.19977 0.20345 0.20523 Eigenvalues --- 0.20747 0.21336 0.21622 0.21928 0.22371 Eigenvalues --- 0.23369 0.23472 0.23989 0.24408 0.24907 Eigenvalues --- 0.24982 0.25002 0.25022 0.25101 0.25238 Eigenvalues --- 0.25336 0.25433 0.25833 0.25997 0.26090 Eigenvalues --- 0.26292 0.26729 0.27021 0.27099 0.27229 Eigenvalues --- 0.27450 0.27586 0.27694 0.28075 0.28108 Eigenvalues --- 0.28315 0.28601 0.29229 0.29636 0.30118 Eigenvalues --- 0.30406 0.30491 0.30526 0.30565 0.30592 Eigenvalues --- 0.30649 0.30727 0.30773 0.30803 0.30879 Eigenvalues --- 0.30923 0.31008 0.31066 0.31133 0.31138 Eigenvalues --- 0.31174 0.31271 0.31322 0.31566 0.31597 Eigenvalues --- 0.31720 0.31781 0.31861 0.31927 0.31936 Eigenvalues --- 0.31942 0.31952 0.32081 0.32587 0.32902 Eigenvalues --- 0.33597 0.33928 0.37182 0.37713 0.38388 Eigenvalues --- 0.38427 0.39903 0.40664 0.40796 0.40883 Eigenvalues --- 0.41039 0.41268 0.41364 0.41650 0.41767 Eigenvalues --- 0.41791 0.42444 0.42739 0.43080 0.43174 Eigenvalues --- 0.43391 0.43728 0.44000 0.44156 0.44720 Eigenvalues --- 0.46167 0.46467 0.47400 0.49535 0.50445 Eigenvalues --- 0.51511 0.52000 0.52710 0.52946 0.53136 Eigenvalues --- 0.53358 0.53461 0.53524 0.53705 0.54068 Eigenvalues --- 0.54199 0.54343 0.54440 0.54763 0.69160 Eigenvalues --- 0.72959 0.86530 0.89718 0.90043 0.90169 Eigenvalues --- 1.35608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.97621202D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.08D-05 SmlDif= 1.00D-05 RMS Error= 0.8677234102D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.09856 0.26570 -0.84376 -0.46011 0.93961 Iteration 1 RMS(Cart)= 0.01498938 RMS(Int)= 0.00006717 Iteration 2 RMS(Cart)= 0.00009305 RMS(Int)= 0.00001941 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001941 ITry= 1 IFail=0 DXMaxC= 6.88D-02 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53380 0.00019 0.00025 0.00002 0.00027 2.53407 R2 2.58149 -0.00005 -0.00010 0.00017 0.00007 2.58156 R3 2.84643 0.00037 0.00058 0.00016 0.00074 2.84717 R4 2.90662 -0.00013 -0.00025 0.00017 -0.00008 2.90654 R5 2.07255 0.00028 0.00028 -0.00009 0.00019 2.07275 R6 2.69282 -0.00005 -0.00025 -0.00030 -0.00055 2.69228 R7 2.67500 0.00054 0.00035 -0.00003 0.00031 2.67532 R8 2.90083 -0.00031 -0.00084 0.00002 -0.00081 2.90002 R9 2.07760 0.00028 0.00028 -0.00006 0.00021 2.07781 R10 2.66211 0.00021 0.00070 -0.00009 0.00062 2.66273 R11 2.84058 -0.00036 -0.00041 -0.00015 -0.00057 2.84000 R12 2.07567 0.00019 0.00016 -0.00004 0.00012 2.07579 R13 2.71561 0.00017 0.00053 -0.00003 0.00050 2.71611 R14 2.04965 0.00004 -0.00003 -0.00003 -0.00006 2.04959 R15 2.71399 -0.00001 0.00032 0.00003 0.00036 2.71434 R16 1.85139 -0.00028 -0.00028 -0.00013 -0.00041 1.85098 R17 1.83327 -0.00004 -0.00001 0.00000 -0.00001 1.83326 R18 2.54713 0.00016 0.00000 -0.00016 -0.00016 2.54697 R19 2.28718 0.00004 0.00016 -0.00012 0.00004 2.28722 R20 2.72574 -0.00005 -0.00018 -0.00009 -0.00027 2.72547 R21 2.06341 0.00005 0.00003 -0.00004 -0.00001 2.06340 R22 2.06652 0.00025 0.00039 -0.00014 0.00025 2.06677 R23 2.05963 0.00010 0.00003 -0.00012 -0.00009 2.05954 R24 2.90702 0.00037 0.00039 0.00069 0.00107 2.90809 R25 2.06560 0.00041 0.00073 0.00013 0.00086 2.06646 R26 2.70317 -0.00004 -0.00013 -0.00040 -0.00053 2.70264 R27 2.87452 0.00018 0.00034 0.00009 0.00042 2.87494 R28 2.92681 -0.00028 -0.00054 0.00026 -0.00027 2.92654 R29 2.06627 0.00034 0.00043 -0.00011 0.00032 2.06659 R30 2.66441 -0.00004 0.00021 -0.00002 0.00019 2.66461 R31 2.68316 -0.00035 -0.00039 -0.00001 -0.00040 2.68276 R32 2.89824 -0.00020 -0.00050 -0.00032 -0.00081 2.89743 R33 2.07568 0.00010 0.00029 -0.00018 0.00010 2.07578 R34 2.68467 -0.00028 -0.00041 -0.00006 -0.00046 2.68421 R35 2.95774 0.00030 0.00007 0.00019 0.00026 2.95800 R36 2.06405 0.00028 0.00045 -0.00006 0.00038 2.06443 R37 2.70595 0.00035 0.00068 0.00007 0.00076 2.70671 R38 2.05464 -0.00006 0.00009 -0.00009 0.00000 2.05464 R39 2.70786 -0.00021 -0.00069 -0.00010 -0.00080 2.70706 R40 1.83639 -0.00065 -0.00025 -0.00028 -0.00053 1.83586 R41 1.84070 0.00007 0.00038 0.00002 0.00040 1.84110 R42 2.52611 0.00055 0.00082 -0.00001 0.00080 2.52692 R43 2.29327 0.00010 -0.00001 -0.00006 -0.00007 2.29320 R44 2.72063 0.00022 0.00021 0.00011 0.00032 2.72095 R45 2.06493 0.00007 0.00007 -0.00007 0.00001 2.06494 R46 2.05913 0.00012 0.00015 -0.00007 0.00007 2.05920 R47 2.06472 0.00009 0.00012 -0.00005 0.00007 2.06480 R48 2.90353 -0.00013 0.00086 0.00008 0.00094 2.90447 R49 2.07409 0.00000 -0.00023 -0.00003 -0.00026 2.07383 R50 2.70815 -0.00052 0.00009 -0.00047 -0.00040 2.70775 R51 2.87399 0.00004 0.00002 0.00032 0.00034 2.87434 R52 2.93512 -0.00010 -0.00002 0.00014 0.00014 2.93526 R53 2.06436 0.00007 0.00026 -0.00017 0.00010 2.06446 R54 2.70065 -0.00021 0.00056 -0.00002 0.00055 2.70120 R55 2.65787 -0.00003 -0.00077 0.00014 -0.00062 2.65724 R56 2.89939 0.00020 0.00047 -0.00048 -0.00003 2.89937 R57 2.07442 0.00014 0.00016 -0.00008 0.00008 2.07450 R58 2.67254 0.00032 0.00010 0.00013 0.00022 2.67276 R59 2.95720 0.00018 0.00016 -0.00013 0.00003 2.95723 R60 2.06459 0.00018 -0.00014 0.00002 -0.00012 2.06447 R61 2.69039 0.00053 0.00007 0.00022 0.00029 2.69067 R62 2.06489 0.00006 0.00013 -0.00001 0.00012 2.06501 R63 2.69756 0.00057 0.00085 0.00055 0.00140 2.69896 R64 1.84089 -0.00023 -0.00004 -0.00013 -0.00017 1.84072 R65 1.83357 -0.00023 0.00010 -0.00006 0.00003 1.83360 R66 2.54073 -0.00015 -0.00041 0.00010 -0.00031 2.54041 R67 2.28736 0.00044 0.00022 -0.00011 0.00012 2.28748 R68 2.72774 -0.00023 -0.00036 -0.00011 -0.00047 2.72727 R69 2.06402 0.00013 0.00022 -0.00003 0.00020 2.06422 R70 2.06403 0.00011 0.00011 -0.00003 0.00008 2.06411 R71 2.05862 0.00015 0.00019 -0.00002 0.00017 2.05879 R72 2.92631 -0.00016 -0.00037 -0.00034 -0.00071 2.92560 R73 2.07138 0.00006 0.00004 -0.00010 -0.00006 2.07132 R74 2.70296 0.00024 0.00016 0.00035 0.00051 2.70348 R75 2.92304 -0.00013 -0.00023 -0.00003 -0.00026 2.92278 R76 2.91962 -0.00070 -0.00121 -0.00096 -0.00217 2.91745 R77 2.07085 0.00023 0.00039 -0.00011 0.00028 2.07114 R78 2.75482 -0.00003 0.00038 -0.00021 0.00017 2.75499 R79 2.59479 -0.00008 -0.00030 0.00002 -0.00028 2.59451 R80 2.90591 0.00004 0.00052 0.00054 0.00105 2.90696 R81 2.07436 0.00041 0.00081 0.00002 0.00082 2.07518 R82 2.69392 -0.00086 -0.00166 -0.00002 -0.00168 2.69224 R83 2.90138 -0.00012 -0.00017 0.00013 -0.00003 2.90135 R84 2.07100 0.00020 0.00025 -0.00016 0.00009 2.07108 R85 2.67485 -0.00043 -0.00067 -0.00006 -0.00072 2.67412 R86 2.07125 0.00006 0.00004 -0.00016 -0.00012 2.07113 R87 1.84531 -0.00053 -0.00057 -0.00009 -0.00066 1.84465 R88 1.83538 -0.00017 -0.00018 -0.00020 -0.00038 1.83500 R89 1.85069 0.00005 -0.00002 0.00001 -0.00001 1.85068 R90 2.53134 0.00021 -0.00016 -0.00009 -0.00025 2.53108 R91 2.28601 0.00007 0.00025 -0.00009 0.00016 2.28616 R92 1.85802 0.00021 0.00017 0.00012 0.00029 1.85831 A1 2.16679 0.00001 0.00042 -0.00005 0.00043 2.16722 A2 2.11891 -0.00023 -0.00117 -0.00037 -0.00156 2.11734 A3 1.99704 0.00022 0.00079 0.00037 0.00114 1.99818 A4 1.88971 -0.00015 -0.00123 0.00000 -0.00123 1.88847 A5 1.95229 -0.00002 0.00079 0.00031 0.00115 1.95344 A6 1.98640 -0.00007 0.00054 -0.00030 0.00024 1.98664 A7 1.89145 0.00000 0.00014 0.00004 0.00018 1.89163 A8 1.84557 -0.00016 -0.00147 0.00007 -0.00139 1.84417 A9 1.89338 0.00040 0.00103 -0.00013 0.00090 1.89427 A10 1.89003 0.00018 -0.00044 0.00099 0.00060 1.89063 A11 1.87046 -0.00009 -0.00024 -0.00021 -0.00046 1.87000 A12 1.97525 0.00000 0.00025 -0.00039 -0.00015 1.97510 A13 1.88016 -0.00003 0.00087 0.00002 0.00086 1.88103 A14 1.88777 -0.00018 -0.00050 -0.00011 -0.00061 1.88716 A15 1.95703 0.00012 0.00008 -0.00023 -0.00014 1.95688 A16 1.92970 0.00002 -0.00113 0.00043 -0.00065 1.92905 A17 1.87398 -0.00003 0.00033 -0.00032 -0.00001 1.87397 A18 1.85318 0.00001 0.00008 0.00033 0.00039 1.85357 A19 1.91455 0.00006 0.00068 -0.00013 0.00054 1.91509 A20 1.96257 -0.00004 0.00016 0.00000 0.00014 1.96272 A21 1.92712 -0.00002 -0.00014 -0.00032 -0.00044 1.92668 A22 2.12378 -0.00002 -0.00049 0.00032 -0.00011 2.12367 A23 2.05809 0.00005 0.00006 -0.00007 -0.00004 2.05805 A24 2.10079 -0.00003 0.00041 -0.00025 0.00013 2.10092 A25 2.03575 -0.00003 0.00034 0.00009 0.00053 2.03628 A26 2.10959 0.00133 0.00151 -0.00050 0.00101 2.11059 A27 1.86873 -0.00024 -0.00091 -0.00043 -0.00135 1.86738 A28 1.88102 -0.00006 -0.00025 -0.00010 -0.00035 1.88067 A29 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-2.91915 D138 1.54981 -0.00009 0.00526 -0.00359 0.00168 1.55149 D139 -0.49800 -0.00014 0.00476 -0.00347 0.00130 -0.49670 D140 -2.63263 -0.00001 0.00542 -0.00449 0.00095 -2.63168 D141 -0.48796 -0.00008 0.00660 -0.00375 0.00284 -0.48511 D142 -2.53577 -0.00014 0.00610 -0.00363 0.00247 -2.53330 D143 1.61279 -0.00001 0.00676 -0.00465 0.00211 1.61490 D144 -2.61441 0.00005 0.00691 -0.00366 0.00322 -2.61119 D145 1.62096 0.00000 0.00641 -0.00355 0.00285 1.62381 D146 -0.51367 0.00013 0.00707 -0.00457 0.00250 -0.51117 D147 -0.64475 -0.00013 -0.00749 0.00244 -0.00506 -0.64982 D148 -2.74662 -0.00004 -0.00662 0.00243 -0.00421 -2.75084 D149 1.45731 0.00007 -0.00624 0.00281 -0.00342 1.45389 D150 -2.46568 0.00002 0.00449 0.00475 0.00931 -2.45637 D151 -0.34563 0.00009 0.00582 0.00492 0.01074 -0.33489 D152 1.66698 -0.00002 0.00461 0.00494 0.00949 1.67648 D153 1.02221 -0.00006 0.00091 0.00316 0.00412 1.02632 D154 3.12393 -0.00013 0.00031 0.00225 0.00259 3.12652 D155 -1.12043 -0.00024 -0.00143 0.00348 0.00207 -1.11835 D156 3.06022 0.00007 0.00133 0.00309 0.00445 3.06467 D157 -1.12124 0.00001 0.00073 0.00218 0.00293 -1.11832 D158 0.91759 -0.00010 -0.00101 0.00341 0.00240 0.92000 D159 -1.12291 -0.00003 0.00084 0.00373 0.00458 -1.11833 D160 0.97881 -0.00009 0.00024 0.00282 0.00306 0.98187 D161 3.01764 -0.00020 -0.00150 0.00405 0.00254 3.02018 D162 1.09002 0.00003 0.00724 0.00084 0.00803 1.09805 D163 -3.07880 0.00018 0.00721 -0.00028 0.00697 -3.07183 D164 -1.00861 0.00008 0.00738 0.00004 0.00742 -1.00119 D165 -2.50321 0.00029 -0.00713 -0.00204 -0.00918 -2.51238 D166 -0.42919 -0.00002 -0.00707 -0.00109 -0.00816 -0.43735 D167 1.66701 0.00007 -0.00750 -0.00173 -0.00923 1.65777 D168 1.67628 0.00039 -0.00676 -0.00181 -0.00858 1.66770 D169 -2.53289 0.00008 -0.00670 -0.00086 -0.00756 -2.54045 D170 -0.43669 0.00016 -0.00714 -0.00150 -0.00863 -0.44533 D171 -0.40007 0.00055 -0.00392 -0.00334 -0.00727 -0.40734 D172 1.67394 0.00024 -0.00386 -0.00240 -0.00625 1.66770 D173 -2.51305 0.00032 -0.00430 -0.00304 -0.00732 -2.52037 D174 1.88675 0.00055 -0.03998 0.00629 -0.03370 1.85304 D175 -0.24667 0.00080 -0.04186 0.00768 -0.03420 -0.28087 D176 -2.33850 0.00069 -0.04025 0.00717 -0.03306 -2.37156 D177 2.71570 -0.00001 -0.00668 0.00326 -0.00342 2.71229 D178 -1.48531 -0.00007 -0.00650 0.00363 -0.00288 -1.48819 D179 0.63518 -0.00007 -0.00692 0.00357 -0.00335 0.63183 D180 3.09645 0.00017 0.00324 0.00168 0.00490 3.10135 D181 0.01405 -0.00010 0.00119 -0.00043 0.00078 0.01483 D182 -1.05332 -0.00001 -0.00584 0.00112 -0.00473 -1.05804 D183 1.05391 -0.00003 -0.00608 0.00102 -0.00506 1.04885 D184 3.14037 -0.00005 -0.00585 0.00088 -0.00497 3.13540 D185 -2.56804 -0.00008 -0.00106 -0.00096 -0.00201 -2.57005 D186 1.59424 0.00004 0.00042 -0.00130 -0.00089 1.59335 D187 -0.48922 -0.00004 -0.00092 -0.00154 -0.00246 -0.49168 D188 1.69487 -0.00011 -0.00128 -0.00105 -0.00233 1.69254 D189 -0.42604 0.00002 0.00019 -0.00139 -0.00121 -0.42724 D190 -2.50950 -0.00007 -0.00114 -0.00163 -0.00277 -2.51227 D191 -0.51186 -0.00001 -0.00055 -0.00068 -0.00123 -0.51309 D192 -2.63277 0.00012 0.00093 -0.00103 -0.00011 -2.63288 D193 1.56695 0.00003 -0.00041 -0.00127 -0.00168 1.56528 D194 -0.68478 0.00008 -0.00043 0.00163 0.00120 -0.68358 D195 -2.73705 0.00005 -0.00045 0.00172 0.00126 -2.73579 D196 1.55047 -0.00002 -0.00130 0.00070 -0.00060 1.54987 D197 2.46763 -0.00013 -0.00146 -0.00485 -0.00631 2.46132 D198 -0.70644 0.00002 -0.00051 -0.00341 -0.00392 -0.71036 D199 -1.74494 -0.00014 -0.00135 -0.00516 -0.00651 -1.75146 D200 1.36417 0.00001 -0.00040 -0.00372 -0.00412 1.36005 D201 0.23186 -0.00017 -0.00074 -0.00461 -0.00535 0.22652 D202 -2.94221 -0.00002 0.00022 -0.00317 -0.00296 -2.94517 D203 1.61944 -0.00009 -0.00381 -0.00330 -0.00711 1.61233 D204 -0.48036 0.00001 -0.00240 -0.00308 -0.00549 -0.48584 D205 -2.55240 0.00003 -0.00307 -0.00243 -0.00551 -2.55791 D206 -0.44670 -0.00011 -0.00299 -0.00304 -0.00603 -0.45273 D207 -2.54650 -0.00001 -0.00158 -0.00281 -0.00440 -2.55089 D208 1.66465 0.00001 -0.00225 -0.00217 -0.00442 1.66023 D209 -2.55092 0.00001 -0.00338 -0.00286 -0.00624 -2.55716 D210 1.63247 0.00011 -0.00197 -0.00264 -0.00461 1.62786 D211 -0.43957 0.00013 -0.00264 -0.00199 -0.00463 -0.44421 D212 1.16604 -0.00002 0.00210 0.00057 0.00267 1.16871 D213 -0.92691 0.00022 0.00389 0.00119 0.00508 -0.92182 D214 -2.96302 0.00027 0.00345 0.00058 0.00403 -2.95900 D215 0.58419 0.00007 -0.00402 -0.00087 -0.00488 0.57931 D216 2.71947 -0.00007 -0.00481 -0.00101 -0.00582 2.71364 D217 -1.52977 -0.00013 -0.00473 -0.00070 -0.00542 -1.53519 D218 -0.61843 -0.00008 0.00260 0.00324 0.00584 -0.61259 D219 1.41319 -0.00012 0.00324 0.00304 0.00628 1.41947 D220 -2.86237 -0.00013 0.00382 0.00283 0.00666 -2.85571 D221 1.47287 0.00000 0.00183 0.00297 0.00479 1.47766 D222 -2.77870 -0.00004 0.00247 0.00277 0.00524 -2.77346 D223 -0.77108 -0.00005 0.00305 0.00256 0.00561 -0.76546 D224 -2.70101 0.00012 0.00285 0.00386 0.00671 -2.69430 D225 -0.66939 0.00008 0.00349 0.00366 0.00715 -0.66223 D226 1.33824 0.00007 0.00408 0.00346 0.00753 1.34577 D227 -2.92333 -0.00006 -0.00692 -0.00727 -0.01419 -2.93752 D228 -0.79891 -0.00001 -0.00676 -0.00678 -0.01354 -0.81245 D229 1.30402 -0.00005 -0.00695 -0.00620 -0.01315 1.29087 D230 -1.01091 -0.00004 -0.00079 -0.00132 -0.00211 -1.01302 D231 1.07709 0.00000 -0.00108 -0.00125 -0.00233 1.07476 D232 -3.12638 0.00003 0.00000 -0.00102 -0.00103 -3.12741 D233 -3.04096 0.00001 -0.00100 -0.00047 -0.00147 -3.04243 D234 -0.95296 0.00004 -0.00129 -0.00041 -0.00169 -0.95465 D235 1.12675 0.00007 -0.00022 -0.00017 -0.00039 1.12636 D236 1.20265 -0.00014 -0.00204 -0.00062 -0.00266 1.19999 D237 -2.99253 -0.00011 -0.00233 -0.00055 -0.00288 -2.99541 D238 -0.91282 -0.00008 -0.00126 -0.00032 -0.00158 -0.91440 D239 1.09820 -0.00003 0.00145 0.00227 0.00372 1.10192 D240 -1.11210 0.00012 0.00270 0.00182 0.00452 -1.10757 D241 3.11840 -0.00003 0.00164 0.00155 0.00318 3.12158 D242 -0.01676 0.00000 0.00140 -0.00106 0.00035 -0.01641 D243 -3.12621 -0.00015 0.00047 -0.00247 -0.00200 -3.12822 Item Value Threshold Converged? Maximum Force 0.001327 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.068763 0.001800 NO RMS Displacement 0.014999 0.001200 NO Predicted change in Energy=-6.698939D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:10:09 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 -7.488013 0.106289 0.989021 2 6 0 -5.967902 0.150935 -0.835926 3 6 0 -6.662394 1.434160 -1.322425 4 6 0 -8.171738 1.284053 -1.089156 5 6 0 -8.440636 0.732115 0.282582 6 1 0 -6.495467 1.501739 -2.407108 7 1 0 -8.618737 2.283242 -1.180948 8 1 0 -9.413308 0.861287 0.744721 9 1 0 -6.365351 -0.693362 -1.412362 10 8 0 -6.211351 -0.094421 0.546202 11 8 0 -4.569376 0.139094 -1.055557 12 8 0 -6.227085 2.590763 -0.645508 13 1 0 -5.350854 2.825847 -1.014788 14 8 0 -8.654944 0.421514 -2.132411 15 1 0 -9.517597 0.075576 -1.854411 16 6 0 -7.752356 -0.400336 2.383106 17 8 0 -7.066862 -1.467905 2.838030 18 8 0 -8.555958 0.151914 3.100163 19 6 0 -6.482890 -2.458558 1.967576 20 1 0 -6.509477 -3.387336 2.541087 21 1 0 -7.072163 -2.583106 1.054669 22 1 0 -5.454989 -2.206633 1.707287 23 6 0 -2.400364 -0.383568 -0.208375 24 6 0 -0.918797 1.373239 -0.776118 25 6 0 -1.772840 2.215652 0.203315 26 6 0 -3.261092 1.997766 -0.094173 27 6 0 -3.654013 0.485256 -0.004159 28 1 0 -1.854805 -0.433684 0.738014 29 1 0 -1.532568 3.275444 0.042951 30 1 0 -3.848431 2.567402 0.629701 31 1 0 -4.093958 0.266200 0.965696 32 1 0 -0.700284 1.936626 -1.687593 33 8 0 -1.574681 0.205373 -1.216739 34 8 0 0.298250 1.086008 -0.104020 35 8 0 -1.566841 1.849232 1.560112 36 1 0 -0.604929 1.799427 1.686788 37 8 0 -3.552148 2.534002 -1.390052 38 1 0 -3.635230 1.771114 -1.990300 39 6 0 -2.766429 -1.818909 -0.555230 40 8 0 -2.194548 -2.264470 -1.678837 41 8 0 -3.487037 -2.483123 0.160416 42 6 0 -2.496042 -3.630897 -2.018232 43 1 0 -3.571698 -3.757864 -2.162703 44 1 0 -1.956850 -3.824138 -2.945239 45 1 0 -2.158394 -4.303261 -1.225899 46 6 0 2.667766 0.951696 -0.501345 47 6 0 3.527352 -1.049568 0.425609 48 6 0 2.633990 -1.745418 -0.637569 49 6 0 1.227946 -1.132161 -0.606418 50 6 0 1.284401 0.405877 -0.889535 51 1 0 3.358747 0.724473 -1.323085 52 1 0 2.554199 -2.803691 -0.356838 53 1 0 0.606170 -1.612613 -1.365400 54 1 0 1.108557 0.601154 -1.950221 55 1 0 3.449488 -1.555759 1.390590 56 8 0 3.116643 0.293837 0.689822 57 8 0 4.853311 -1.069053 -0.042063 58 8 0 3.147226 -1.607039 -1.948245 59 1 0 4.009798 -2.059466 -1.957461 60 8 0 0.651993 -1.416721 0.664265 61 1 0 0.659471 -0.590227 1.172527 62 6 0 2.668305 2.464249 -0.340951 63 8 0 3.387741 2.879467 0.716039 64 8 0 2.120241 3.200620 -1.130032 65 6 0 3.463127 4.311079 0.882345 66 1 0 3.932151 4.770281 0.009218 67 1 0 2.462971 4.729639 1.014912 68 1 0 4.068176 4.466316 1.774955 69 6 0 7.113719 -1.903769 0.180467 70 6 0 7.550568 0.353268 -0.571094 71 6 0 6.813446 1.017100 0.611883 72 6 0 6.318927 -0.028084 1.626480 73 6 0 5.883722 -1.317271 0.915267 74 1 0 7.614309 -2.601344 0.861806 75 1 0 5.952052 1.571662 0.216447 76 1 0 7.173914 -0.283340 2.262869 77 1 0 5.521877 -2.042368 1.653176 78 1 0 6.849617 0.153188 -1.389536 79 8 0 8.105654 -0.922693 -0.136113 80 8 0 8.575677 1.121174 -1.065544 81 1 0 8.951391 1.606804 -0.306690 82 8 0 7.727667 1.917122 1.231441 83 1 0 7.331380 2.188854 2.075266 84 8 0 5.343484 0.519696 2.493035 85 1 0 4.568080 0.777632 1.953293 86 6 0 6.739683 -2.710920 -1.084754 87 8 0 7.590121 -2.523389 -2.102378 88 8 0 5.794807 -3.463798 -1.147712 89 1 0 8.265015 -1.880268 -1.789419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1344416 0.0222897 0.0211055 Leave Link 202 at Sat Mar 29 12:10:09 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 7756.6248018735 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:10:09 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 702 714 718 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:10:12 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:10:12 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.001081 0.000546 -0.001843 Rot= 1.000000 -0.000235 -0.000015 0.000048 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= -2856.86069387411 Leave Link 401 at Sat Mar 29 12:10:18 2014, MaxMem= 1048576000 cpu: 44.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96761575931 DIIS: error= 3.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96761575931 IErMin= 1 ErrMin= 3.28D-04 ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-04 BMatP= 6.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.358 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=6.12D-03 OVMax= 4.28D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.79D-05 CP: 1.00D+00 E= -2856.96874035443 Delta-E= -0.001124595115 Rises=F Damp=F DIIS: error= 7.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96874035443 IErMin= 2 ErrMin= 7.14D-05 ErrMax= 7.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 6.41D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.105D+01 Coeff: -0.463D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=7.19D-04 DE=-1.12D-03 OVMax= 1.02D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.05D+00 E= -2856.96873880551 Delta-E= 0.000001548911 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96874035443 IErMin= 2 ErrMin= 7.14D-05 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 1.47D-05 IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 Coeff-Com: -0.462D-01 0.640D+00 0.407D+00 Coeff-En: 0.000D+00 0.525D+00 0.475D+00 Coeff: -0.213D-01 0.578D+00 0.444D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=6.58D-04 DE= 1.55D-06 OVMax= 9.82D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96872743891 Delta-E= 0.000011366605 Rises=F Damp=F DIIS: error= 7.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96872743891 IErMin= 1 ErrMin= 7.39D-05 ErrMax= 7.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-06 BMatP= 9.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=6.58D-04 DE= 1.14D-05 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.96872544868 Delta-E= 0.000001990233 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96872743891 IErMin= 1 ErrMin= 7.39D-05 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 9.72D-06 IDIUse=3 WtCom= 4.66D-01 WtEn= 5.34D-01 Coeff-Com: 0.559D+00 0.441D+00 Coeff-En: 0.566D+00 0.434D+00 Coeff: 0.563D+00 0.437D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=6.93D-04 DE= 1.99D-06 OVMax= 9.72D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.93D-06 CP: 1.00D+00 9.58D-01 E= -2856.96873412572 Delta-E= -0.000008677040 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96873412572 IErMin= 3 ErrMin= 5.71D-05 ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 9.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01 0.292D+00 0.697D+00 Coeff: 0.102D-01 0.292D+00 0.697D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.32D-04 DE=-8.68D-06 OVMax= 3.13D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.59D-07 CP: 1.00D+00 9.79D-01 7.14D-01 E= -2856.96873586257 Delta-E= -0.000001736849 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96873586257 IErMin= 4 ErrMin= 6.25D-06 ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 2.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02 0.175D+00 0.442D+00 0.388D+00 Coeff: -0.522D-02 0.175D+00 0.442D+00 0.388D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=3.42D-05 DE=-1.74D-06 OVMax= 3.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 9.80D-01 7.19D-01 4.33D-01 E= -2856.96873596816 Delta-E= -0.000000105596 Rises=F Damp=F DIIS: error= 8.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96873596816 IErMin= 5 ErrMin= 8.97D-07 ErrMax= 8.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.674D-01 0.172D+00 0.170D+00 0.594D+00 Coeff: -0.252D-02 0.674D-01 0.172D+00 0.170D+00 0.594D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=6.35D-06 DE=-1.06D-07 OVMax= 9.02D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.24D-08 CP: 1.00D+00 9.80D-01 7.20D-01 4.47D-01 8.11D-01 E= -2856.96873596880 Delta-E= -0.000000000638 Rises=F Damp=F DIIS: error= 7.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96873596880 IErMin= 6 ErrMin= 7.40D-07 ErrMax= 7.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.236D-01 0.609D-01 0.661D-01 0.401D+00 0.450D+00 Coeff: -0.104D-02 0.236D-01 0.609D-01 0.661D-01 0.401D+00 0.450D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=3.44D-06 DE=-6.38D-10 OVMax= 4.77D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 9.80D-01 7.20D-01 4.48D-01 8.52D-01 CP: 6.85D-01 E= -2856.96873596908 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96873596908 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 5.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-04-0.195D-03-0.672D-04 0.276D-02 0.980D-01 0.235D+00 Coeff-Com: 0.664D+00 Coeff: -0.832D-04-0.195D-03-0.672D-04 0.276D-02 0.980D-01 0.235D+00 Coeff: 0.664D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.45D-09 MaxDP=7.79D-07 DE=-2.82D-10 OVMax= 1.07D-06 SCF Done: E(RB3LYP) = -2856.96873597 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0086 KE= 2.832476534672D+03 PE=-2.220551141485D+04 EE= 8.759441342335D+03 Leave Link 502 at Sat Mar 29 12:13:09 2014, MaxMem= 1048576000 cpu: 1366.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:13:10 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:13:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:14:06 2014, MaxMem= 1048576000 cpu: 446.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.06723693D+00 1.55768211D-01-3.09910381D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145164 0.000220981 -0.000150805 2 6 -0.000094505 0.000321881 0.000439699 3 6 -0.000139606 -0.000298325 -0.000017526 4 6 0.000167074 -0.000083448 0.000242157 5 6 -0.000026194 0.000037214 -0.000213615 6 1 0.000072256 0.000006186 -0.000182591 7 1 -0.000034892 0.000123499 -0.000060769 8 1 -0.000041879 0.000000215 -0.000005627 9 1 -0.000098746 -0.000096722 -0.000197746 10 8 -0.000241601 -0.000270508 -0.000064832 11 8 0.000111008 0.000010713 -0.000015048 12 8 -0.000050944 0.000160118 0.000262154 13 1 -0.000110574 -0.000020380 -0.000023777 14 8 0.000004790 -0.000115118 -0.000043564 15 1 0.000009935 0.000045245 -0.000003408 16 6 0.000277096 -0.000037523 0.000051898 17 8 -0.000295270 -0.000139395 -0.000003916 18 8 -0.000073708 0.000048335 0.000063509 19 6 0.000317249 0.000039566 0.000151801 20 1 -0.000039053 -0.000025105 0.000034274 21 1 -0.000198423 0.000011895 -0.000094235 22 1 0.000076807 0.000038061 0.000005859 23 6 -0.000015910 0.000032375 -0.000083860 24 6 -0.000174232 -0.000006151 0.000179746 25 6 -0.000135657 -0.000234371 -0.000216325 26 6 0.000166655 -0.000170827 -0.000055633 27 6 0.000176838 -0.000045915 0.000032302 28 1 0.000326694 -0.000129858 0.000056815 29 1 0.000091849 0.000099155 0.000023465 30 1 -0.000056251 0.000044001 0.000200424 31 1 -0.000017368 0.000029617 -0.000022225 32 1 0.000055110 0.000238665 -0.000104193 33 8 0.000116801 -0.000021313 0.000045246 34 8 0.000394612 -0.000049407 0.000594319 35 8 0.000392295 0.000167377 -0.000119006 36 1 -0.000365129 0.000077983 -0.000000372 37 8 0.000202747 0.000187117 -0.000217086 38 1 -0.000118490 -0.000093163 0.000075581 39 6 0.000083322 0.000230976 0.000548881 40 8 0.000071786 -0.000085699 -0.000264558 41 8 -0.000191959 -0.000141631 -0.000216962 42 6 -0.000027777 -0.000069536 0.000005190 43 1 -0.000059994 -0.000008118 -0.000012760 44 1 0.000044400 -0.000001832 -0.000077601 45 1 0.000023275 -0.000026987 0.000066102 46 6 0.000443507 -0.000333802 0.000365996 47 6 -0.000190449 -0.000180780 -0.000135055 48 6 -0.000045944 0.000321126 0.000414584 49 6 0.000092091 0.000030602 -0.000171849 50 6 -0.000176430 0.000237371 -0.000445021 51 1 0.000010406 0.000074109 -0.000025909 52 1 0.000109666 -0.000127515 -0.000062581 53 1 -0.000113864 0.000067075 -0.000054309 54 1 -0.000031727 -0.000060694 -0.000036239 55 1 -0.000098755 0.000008961 0.000056005 56 8 0.000164534 0.000027067 -0.000249886 57 8 -0.000148660 0.000346762 -0.000293840 58 8 0.000324226 -0.000106473 -0.000150380 59 1 -0.000117238 -0.000046867 -0.000042957 60 8 0.000203922 -0.000000626 0.000618986 61 1 -0.001015844 -0.000204578 -0.000404265 62 6 0.000218702 -0.000022110 0.000211777 63 8 -0.000068632 0.000132102 -0.000045713 64 8 -0.000293282 0.000064957 -0.000198187 65 6 -0.000005894 -0.000256762 -0.000056080 66 1 0.000020351 0.000051263 -0.000073809 67 1 -0.000074947 0.000062316 -0.000003799 68 1 0.000028320 0.000006210 0.000095549 69 6 -0.000220464 -0.000057472 -0.000034374 70 6 -0.000012687 0.000290292 0.000339445 71 6 0.000578799 0.000181269 -0.000170668 72 6 -0.000365781 0.000010265 0.000123561 73 6 0.000293141 -0.000036039 0.000136923 74 1 0.000022824 0.000003789 0.000062221 75 1 -0.000267375 0.000045074 0.000008716 76 1 0.000130729 -0.000082793 0.000079280 77 1 -0.000053142 -0.000049667 0.000018594 78 1 -0.000180971 0.000013986 -0.000054948 79 8 0.000298759 -0.000003461 -0.000085356 80 8 0.000078164 -0.000120820 0.000221812 81 1 -0.000078587 -0.000118211 -0.000235782 82 8 -0.000540084 -0.000428790 0.000021816 83 1 0.000149033 0.000139909 -0.000064696 84 8 0.000096667 0.000001208 -0.000262913 85 1 0.000041414 0.000077699 -0.000041573 86 6 0.000105738 -0.000031077 0.000103788 87 8 -0.000078429 0.000059158 -0.000089108 88 8 -0.000112592 -0.000032550 0.000012249 89 1 0.000161181 0.000048676 -0.000013387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015844 RMS 0.000186049 Leave Link 716 at Sat Mar 29 12:14:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886925 RMS 0.000149357 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 = .14936D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 35 36 DE= 1.97D-05 DEPred=-6.70D-05 R=-2.94D-01 Trust test=-2.94D-01 RLast= 1.08D-01 DXMaxT set to 5.91D-01 ITU= -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00003 0.00142 0.00381 0.00427 0.00447 Eigenvalues --- 0.00471 0.00490 0.00585 0.00598 0.00622 Eigenvalues --- 0.00673 0.00786 0.00959 0.01049 0.01169 Eigenvalues --- 0.01206 0.01276 0.01288 0.01306 0.01365 Eigenvalues --- 0.01387 0.01407 0.01486 0.01508 0.01513 Eigenvalues --- 0.01546 0.01566 0.01642 0.01727 0.01836 Eigenvalues --- 0.01971 0.02089 0.02166 0.02202 0.02342 Eigenvalues --- 0.02397 0.02530 0.02794 0.02924 0.03094 Eigenvalues --- 0.03303 0.03463 0.03709 0.03803 0.03837 Eigenvalues --- 0.04003 0.04303 0.04349 0.04411 0.04509 Eigenvalues --- 0.04587 0.04659 0.04703 0.04793 0.04812 Eigenvalues --- 0.04850 0.04895 0.04958 0.05015 0.05084 Eigenvalues --- 0.05168 0.05213 0.05272 0.05328 0.05428 Eigenvalues --- 0.05505 0.05641 0.05710 0.05803 0.05898 Eigenvalues --- 0.06004 0.06106 0.06163 0.06277 0.06456 Eigenvalues --- 0.06558 0.06620 0.06692 0.06749 0.06836 Eigenvalues --- 0.06909 0.06962 0.07058 0.07124 0.07218 Eigenvalues --- 0.07408 0.07431 0.07577 0.07719 0.08208 Eigenvalues --- 0.08437 0.08565 0.08911 0.09063 0.09540 Eigenvalues --- 0.09608 0.09746 0.10067 0.10238 0.10247 Eigenvalues --- 0.10381 0.10692 0.10693 0.10730 0.10767 Eigenvalues --- 0.11627 0.11692 0.12367 0.12527 0.13298 Eigenvalues --- 0.14163 0.15344 0.15530 0.15753 0.15792 Eigenvalues --- 0.15910 0.15949 0.15973 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16015 0.16027 0.16040 Eigenvalues --- 0.16045 0.16069 0.16167 0.16290 0.16331 Eigenvalues --- 0.16463 0.16501 0.16794 0.16989 0.17283 Eigenvalues --- 0.17545 0.17708 0.18143 0.18703 0.18782 Eigenvalues --- 0.19242 0.19485 0.20030 0.20206 0.20398 Eigenvalues --- 0.20851 0.21123 0.21723 0.22182 0.22566 Eigenvalues --- 0.23318 0.23539 0.23917 0.24238 0.24882 Eigenvalues --- 0.24949 0.25009 0.25022 0.25062 0.25240 Eigenvalues --- 0.25303 0.25456 0.25688 0.25975 0.26048 Eigenvalues --- 0.26220 0.26623 0.27055 0.27157 0.27274 Eigenvalues --- 0.27328 0.27600 0.27766 0.28038 0.28254 Eigenvalues --- 0.28353 0.28593 0.29227 0.29821 0.30120 Eigenvalues --- 0.30339 0.30489 0.30526 0.30563 0.30602 Eigenvalues --- 0.30647 0.30721 0.30759 0.30824 0.30873 Eigenvalues --- 0.30909 0.30996 0.31067 0.31117 0.31135 Eigenvalues --- 0.31170 0.31225 0.31314 0.31515 0.31616 Eigenvalues --- 0.31726 0.31780 0.31806 0.31869 0.31935 Eigenvalues --- 0.31941 0.31949 0.32038 0.32307 0.32616 Eigenvalues --- 0.33575 0.33820 0.36952 0.37237 0.38203 Eigenvalues --- 0.38353 0.39595 0.40580 0.40757 0.40832 Eigenvalues --- 0.40930 0.41195 0.41379 0.41576 0.41658 Eigenvalues --- 0.41783 0.42435 0.42772 0.42922 0.43023 Eigenvalues --- 0.43252 0.43518 0.44066 0.44176 0.44654 Eigenvalues --- 0.45769 0.46456 0.47222 0.48919 0.50089 Eigenvalues --- 0.51679 0.52004 0.52736 0.53057 0.53136 Eigenvalues --- 0.53332 0.53403 0.53464 0.53778 0.54103 Eigenvalues --- 0.54210 0.54355 0.54441 0.54704 0.60039 Eigenvalues --- 0.71195 0.82887 0.89066 0.90022 0.90214 Eigenvalues --- 0.91895 Eigenvalue 1 is 2.69D-05 Eigenvector: D175 D176 D174 D97 D99 1 -0.45290 -0.43955 -0.43260 -0.16744 -0.16282 D98 D50 D53 D132 D54 1 -0.15982 0.12551 -0.11804 -0.11481 -0.11451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-4.06778410D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.31D-04 SmlDif= 1.00D-05 RMS Error= 0.2155410947D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17960 -0.45215 0.26938 -0.75543 0.75860 Iteration 1 RMS(Cart)= 0.01625265 RMS(Int)= 0.00015972 Iteration 2 RMS(Cart)= 0.00020069 RMS(Int)= 0.00001625 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001625 ITry= 1 IFail=0 DXMaxC= 9.39D-02 DCOld= 1.00D+10 DXMaxT= 5.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53407 0.00006 0.00026 -0.00001 0.00025 2.53432 R2 2.58156 -0.00006 -0.00014 0.00009 -0.00005 2.58151 R3 2.84717 0.00019 0.00086 -0.00012 0.00075 2.84792 R4 2.90654 -0.00006 -0.00019 -0.00038 -0.00057 2.90597 R5 2.07275 0.00021 0.00025 0.00029 0.00054 2.07328 R6 2.69228 0.00003 -0.00020 0.00005 -0.00015 2.69213 R7 2.67532 0.00040 0.00014 0.00029 0.00043 2.67575 R8 2.90002 -0.00020 -0.00075 -0.00009 -0.00084 2.89918 R9 2.07781 0.00019 0.00026 0.00017 0.00042 2.07823 R10 2.66273 0.00018 0.00081 0.00004 0.00085 2.66358 R11 2.84000 -0.00023 -0.00052 -0.00005 -0.00058 2.83942 R12 2.07579 0.00013 0.00016 0.00014 0.00030 2.07609 R13 2.71611 0.00007 0.00048 -0.00015 0.00034 2.71645 R14 2.04959 0.00003 -0.00007 0.00007 0.00000 2.04959 R15 2.71434 0.00007 0.00063 0.00021 0.00084 2.71519 R16 1.85098 -0.00009 -0.00030 0.00004 -0.00025 1.85073 R17 1.83326 -0.00003 -0.00002 -0.00003 -0.00004 1.83321 R18 2.54697 0.00002 -0.00031 -0.00003 -0.00034 2.54663 R19 2.28722 0.00011 0.00017 0.00010 0.00028 2.28749 R20 2.72547 -0.00003 -0.00009 -0.00008 -0.00017 2.72530 R21 2.06340 0.00004 -0.00004 0.00011 0.00008 2.06347 R22 2.06677 0.00019 0.00037 0.00014 0.00050 2.06727 R23 2.05954 0.00008 -0.00009 0.00010 0.00001 2.05955 R24 2.90809 0.00015 0.00026 -0.00011 0.00015 2.90824 R25 2.06646 0.00022 0.00067 0.00008 0.00076 2.06722 R26 2.70264 -0.00005 -0.00019 -0.00010 -0.00029 2.70235 R27 2.87494 0.00010 0.00035 -0.00009 0.00027 2.87521 R28 2.92654 -0.00025 -0.00024 -0.00038 -0.00062 2.92592 R29 2.06659 0.00022 0.00049 0.00018 0.00068 2.06726 R30 2.66461 -0.00008 0.00018 0.00004 0.00021 2.66482 R31 2.68276 -0.00026 -0.00058 -0.00005 -0.00063 2.68213 R32 2.89743 -0.00017 -0.00069 -0.00015 -0.00084 2.89659 R33 2.07578 0.00011 0.00029 0.00019 0.00047 2.07626 R34 2.68421 -0.00017 -0.00042 0.00003 -0.00039 2.68382 R35 2.95800 0.00018 0.00036 0.00011 0.00047 2.95846 R36 2.06443 0.00019 0.00049 0.00017 0.00066 2.06509 R37 2.70671 0.00015 0.00053 -0.00019 0.00034 2.70704 R38 2.05464 -0.00002 0.00009 0.00002 0.00010 2.05475 R39 2.70706 -0.00018 -0.00110 -0.00008 -0.00118 2.70589 R40 1.83586 -0.00037 -0.00039 0.00002 -0.00037 1.83549 R41 1.84110 0.00004 0.00049 -0.00002 0.00047 1.84157 R42 2.52692 0.00033 0.00112 -0.00004 0.00108 2.52800 R43 2.29320 0.00006 -0.00011 0.00009 -0.00002 2.29318 R44 2.72095 0.00011 0.00014 0.00001 0.00015 2.72109 R45 2.06494 0.00006 0.00007 0.00009 0.00016 2.06510 R46 2.05920 0.00009 0.00015 0.00010 0.00025 2.05946 R47 2.06480 0.00007 0.00013 0.00008 0.00022 2.06501 R48 2.90447 -0.00002 0.00108 0.00008 0.00116 2.90563 R49 2.07383 0.00001 -0.00036 0.00010 -0.00025 2.07358 R50 2.70775 -0.00035 0.00050 -0.00025 0.00024 2.70799 R51 2.87434 0.00003 0.00020 -0.00004 0.00016 2.87450 R52 2.93526 -0.00016 0.00007 -0.00018 -0.00011 2.93515 R53 2.06446 0.00005 0.00030 0.00008 0.00038 2.06484 R54 2.70120 -0.00021 0.00055 0.00020 0.00076 2.70196 R55 2.65724 -0.00004 -0.00103 0.00006 -0.00097 2.65628 R56 2.89937 0.00027 0.00075 0.00014 0.00088 2.90025 R57 2.07450 0.00010 0.00015 0.00007 0.00022 2.07472 R58 2.67276 0.00024 0.00031 0.00003 0.00033 2.67310 R59 2.95723 0.00007 0.00073 -0.00024 0.00049 2.95772 R60 2.06447 0.00007 -0.00049 0.00013 -0.00036 2.06411 R61 2.69067 0.00056 0.00015 0.00011 0.00027 2.69094 R62 2.06501 0.00003 0.00019 0.00014 0.00033 2.06534 R63 2.69896 0.00011 0.00096 -0.00008 0.00087 2.69984 R64 1.84072 -0.00008 0.00006 0.00003 0.00008 1.84080 R65 1.83360 -0.00039 -0.00011 -0.00031 -0.00042 1.83318 R66 2.54041 -0.00011 -0.00049 0.00014 -0.00036 2.54006 R67 2.28748 0.00030 0.00012 0.00007 0.00019 2.28767 R68 2.72727 -0.00014 -0.00043 -0.00005 -0.00048 2.72679 R69 2.06422 0.00009 0.00024 0.00007 0.00031 2.06453 R70 2.06411 0.00009 0.00010 0.00012 0.00021 2.06432 R71 2.05879 0.00010 0.00019 0.00011 0.00030 2.05909 R72 2.92560 -0.00006 -0.00047 0.00031 -0.00016 2.92544 R73 2.07132 0.00005 0.00000 0.00012 0.00012 2.07144 R74 2.70348 0.00006 0.00023 -0.00014 0.00010 2.70357 R75 2.92278 -0.00005 -0.00012 -0.00001 -0.00013 2.92264 R76 2.91745 -0.00016 -0.00111 0.00038 -0.00073 2.91672 R77 2.07114 0.00015 0.00038 0.00006 0.00044 2.07158 R78 2.75499 0.00008 0.00047 0.00001 0.00048 2.75547 R79 2.59451 -0.00013 -0.00038 -0.00006 -0.00043 2.59408 R80 2.90696 -0.00003 0.00064 0.00019 0.00082 2.90779 R81 2.07518 0.00023 0.00072 0.00007 0.00079 2.07597 R82 2.69224 -0.00045 -0.00191 0.00017 -0.00174 2.69050 R83 2.90135 -0.00010 -0.00023 -0.00016 -0.00038 2.90096 R84 2.07108 0.00017 0.00024 0.00014 0.00038 2.07146 R85 2.67412 -0.00025 -0.00072 0.00005 -0.00067 2.67345 R86 2.07113 0.00006 -0.00001 0.00010 0.00009 2.07123 R87 1.84465 -0.00027 -0.00051 0.00003 -0.00048 1.84416 R88 1.83500 -0.00008 -0.00028 -0.00006 -0.00033 1.83467 R89 1.85068 0.00001 -0.00003 -0.00005 -0.00008 1.85061 R90 2.53108 0.00015 -0.00036 0.00015 -0.00020 2.53088 R91 2.28616 0.00011 0.00029 0.00013 0.00042 2.28658 R92 1.85831 0.00014 0.00020 0.00008 0.00028 1.85859 A1 2.16722 0.00002 0.00059 -0.00013 0.00051 2.16773 A2 2.11734 -0.00011 -0.00156 0.00007 -0.00152 2.11583 A3 1.99818 0.00009 0.00101 0.00006 0.00105 1.99923 A4 1.88847 -0.00011 -0.00136 -0.00009 -0.00146 1.88702 A5 1.95344 -0.00003 0.00114 -0.00071 0.00047 1.95392 A6 1.98664 0.00003 0.00074 -0.00035 0.00038 1.98701 A7 1.89163 0.00002 0.00002 0.00038 0.00039 1.89202 A8 1.84417 -0.00012 -0.00153 0.00035 -0.00118 1.84300 A9 1.89427 0.00020 0.00077 0.00052 0.00128 1.89555 A10 1.89063 0.00007 0.00002 -0.00062 -0.00057 1.89007 A11 1.87000 -0.00005 -0.00043 0.00035 -0.00010 1.86991 A12 1.97510 0.00008 0.00033 -0.00005 0.00027 1.97537 A13 1.88103 -0.00002 0.00087 0.00005 0.00090 1.88193 A14 1.88716 -0.00013 -0.00056 0.00007 -0.00050 1.88666 A15 1.95688 0.00007 -0.00017 0.00017 0.00001 1.95689 A16 1.92905 0.00003 -0.00112 -0.00019 -0.00127 1.92778 A17 1.87397 -0.00003 0.00017 0.00001 0.00017 1.87414 A18 1.85357 -0.00002 0.00016 -0.00010 0.00005 1.85362 A19 1.91509 0.00002 0.00055 0.00008 0.00062 1.91571 A20 1.96272 -0.00001 0.00043 0.00005 0.00047 1.96318 A21 1.92668 0.00001 -0.00023 0.00014 -0.00008 1.92659 A22 2.12367 -0.00002 -0.00052 0.00002 -0.00046 2.12321 A23 2.05805 0.00003 0.00006 0.00007 0.00011 2.05816 A24 2.10092 -0.00001 0.00042 -0.00009 0.00031 2.10122 A25 2.03628 -0.00002 0.00081 -0.00078 0.00011 2.03639 A26 2.11059 0.00089 0.00116 0.00049 0.00165 2.11225 A27 1.86738 -0.00007 -0.00126 -0.00026 -0.00153 1.86585 A28 1.88067 -0.00004 -0.00033 -0.00010 -0.00043 1.88024 A29 2.08222 0.00027 0.00262 -0.00024 0.00239 2.08461 A30 2.10742 -0.00013 -0.00135 0.00021 -0.00113 2.10629 A31 2.09339 -0.00013 -0.00123 0.00001 -0.00121 2.09218 A32 2.14872 0.00015 0.00271 -0.00055 0.00217 2.15088 A33 1.83113 -0.00003 -0.00085 0.00004 -0.00080 1.83033 A34 1.94318 -0.00016 -0.00055 -0.00023 -0.00078 1.94240 A35 1.94685 0.00002 0.00076 0.00000 0.00076 1.94760 A36 1.90544 0.00002 -0.00011 0.00010 -0.00001 1.90544 A37 1.92306 0.00005 0.00040 0.00007 0.00047 1.92354 A38 1.91255 0.00010 0.00029 0.00002 0.00032 1.91286 A39 1.89384 0.00016 0.00240 -0.00030 0.00209 1.89593 A40 1.90857 -0.00006 -0.00046 0.00011 -0.00035 1.90823 A41 1.94647 -0.00006 -0.00030 0.00008 -0.00022 1.94624 A42 1.91882 -0.00007 -0.00100 0.00046 -0.00055 1.91827 A43 1.84847 -0.00002 -0.00024 0.00016 -0.00007 1.84840 A44 1.94624 0.00005 -0.00032 -0.00050 -0.00082 1.94542 A45 1.93593 -0.00015 -0.00040 0.00010 -0.00031 1.93563 A46 1.97322 0.00020 0.00057 -0.00021 0.00037 1.97359 A47 1.85815 0.00006 -0.00069 -0.00025 -0.00094 1.85721 A48 1.83297 0.00007 0.00014 0.00020 0.00034 1.83331 A49 1.90447 0.00023 0.00127 0.00019 0.00146 1.90594 A50 1.95965 -0.00041 -0.00083 -0.00001 -0.00085 1.95880 A51 1.91270 -0.00004 0.00152 -0.00023 0.00131 1.91400 A52 1.88795 -0.00003 -0.00034 0.00003 -0.00032 1.88763 A53 1.96471 0.00013 -0.00012 -0.00048 -0.00061 1.96411 A54 1.89768 0.00015 0.00007 0.00034 0.00040 1.89809 A55 1.86444 -0.00010 -0.00010 -0.00053 -0.00063 1.86381 A56 1.93544 -0.00010 -0.00098 0.00089 -0.00009 1.93535 A57 1.94960 -0.00004 0.00082 -0.00022 0.00062 1.95022 A58 1.89567 -0.00005 -0.00113 -0.00011 -0.00125 1.89442 A59 1.89608 0.00000 0.00004 -0.00001 0.00002 1.89611 A60 1.90793 0.00003 -0.00107 0.00015 -0.00093 1.90700 A61 1.94204 0.00002 -0.00038 -0.00002 -0.00041 1.94163 A62 1.87028 0.00005 0.00175 0.00024 0.00199 1.87227 A63 1.86080 -0.00007 -0.00077 0.00011 -0.00067 1.86012 A64 1.92916 0.00001 -0.00109 0.00025 -0.00084 1.92832 A65 1.92465 0.00000 -0.00057 0.00003 -0.00054 1.92411 A66 1.91072 -0.00001 0.00080 -0.00029 0.00052 1.91124 A67 1.91161 0.00003 0.00119 -0.00002 0.00117 1.91278 A68 1.92575 0.00004 0.00043 -0.00007 0.00036 1.92611 A69 1.97066 -0.00012 -0.00024 0.00007 -0.00017 1.97049 A70 2.01155 -0.00015 -0.00006 -0.00005 -0.00012 2.01143 A71 1.85602 0.00006 -0.00034 -0.00022 -0.00056 1.85546 A72 1.85624 -0.00017 -0.00189 -0.00057 -0.00246 1.85378 A73 1.98563 -0.00001 -0.00034 -0.00009 -0.00043 1.98520 A74 2.12332 0.00027 0.00155 0.00019 0.00174 2.12506 A75 2.17380 -0.00026 -0.00118 -0.00010 -0.00128 2.17252 A76 2.00946 0.00002 -0.00017 0.00011 -0.00006 2.00940 A77 1.92576 0.00001 0.00000 0.00002 0.00002 1.92578 A78 1.83921 -0.00002 -0.00009 -0.00010 -0.00019 1.83902 A79 1.92659 -0.00003 0.00004 -0.00003 0.00001 1.92660 A80 1.93265 0.00000 -0.00003 0.00003 0.00000 1.93265 A81 1.90558 0.00001 0.00000 0.00006 0.00006 1.90564 A82 1.93356 0.00002 0.00007 0.00002 0.00009 1.93366 A83 1.87975 0.00008 0.00157 -0.00027 0.00131 1.88106 A84 1.90591 -0.00004 -0.00043 0.00024 -0.00012 1.90579 A85 1.96070 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-0.00182 0.00127 -2.63161 D193 1.56528 0.00001 0.00150 -0.00201 -0.00052 1.56476 D194 -0.68358 0.00005 -0.00161 0.00185 0.00024 -0.68334 D195 -2.73579 0.00003 -0.00170 0.00159 -0.00012 -2.73591 D196 1.54987 0.00000 -0.00281 0.00216 -0.00066 1.54921 D197 2.46132 -0.00005 0.00282 -0.00597 -0.00316 2.45816 D198 -0.71036 0.00002 0.00189 -0.00253 -0.00064 -0.71100 D199 -1.75146 -0.00003 0.00273 -0.00532 -0.00259 -1.75405 D200 1.36005 0.00003 0.00181 -0.00188 -0.00007 1.35997 D201 0.22652 -0.00003 0.00358 -0.00605 -0.00248 0.22404 D202 -2.94517 0.00003 0.00265 -0.00261 0.00004 -2.94513 D203 1.61233 -0.00001 -0.00179 -0.00324 -0.00502 1.60730 D204 -0.48584 0.00004 0.00025 -0.00325 -0.00300 -0.48884 D205 -2.55791 -0.00002 -0.00073 -0.00338 -0.00412 -2.56202 D206 -0.45273 -0.00005 -0.00149 -0.00294 -0.00443 -0.45715 D207 -2.55089 0.00000 0.00055 -0.00295 -0.00240 -2.55330 D208 1.66023 -0.00006 -0.00044 -0.00308 -0.00352 1.65671 D209 -2.55716 0.00003 -0.00140 -0.00343 -0.00482 -2.56198 D210 1.62786 0.00008 0.00064 -0.00344 -0.00280 1.62506 D211 -0.44421 0.00001 -0.00035 -0.00357 -0.00392 -0.44812 D212 1.16871 -0.00002 0.00120 0.00063 0.00183 1.17054 D213 -0.92182 0.00006 0.00243 0.00066 0.00309 -0.91873 D214 -2.95900 0.00017 0.00215 0.00120 0.00335 -2.95565 D215 0.57931 0.00007 -0.00192 -0.00125 -0.00317 0.57615 D216 2.71364 0.00001 -0.00259 -0.00108 -0.00367 2.70997 D217 -1.53519 -0.00008 -0.00255 -0.00145 -0.00401 -1.53920 D218 -0.61259 0.00000 0.00228 0.00287 0.00516 -0.60743 D219 1.41947 -0.00003 0.00322 0.00300 0.00621 1.42569 D220 -2.85571 -0.00001 0.00363 0.00338 0.00702 -2.84869 D221 1.47766 0.00002 0.00108 0.00302 0.00410 1.48175 D222 -2.77346 -0.00001 0.00201 0.00314 0.00515 -2.76831 D223 -0.76546 0.00000 0.00243 0.00353 0.00596 -0.75951 D224 -2.69430 -0.00002 0.00176 0.00270 0.00447 -2.68983 D225 -0.66223 -0.00005 0.00270 0.00282 0.00552 -0.65671 D226 1.34577 -0.00003 0.00311 0.00321 0.00633 1.35210 D227 -2.93752 0.00000 -0.01062 -0.00314 -0.01375 -2.95127 D228 -0.81245 -0.00002 -0.00986 -0.00299 -0.01285 -0.82530 D229 1.29087 -0.00010 -0.01077 -0.00336 -0.01413 1.27674 D230 -1.01302 -0.00006 -0.00256 -0.00051 -0.00306 -1.01608 D231 1.07476 0.00000 -0.00262 -0.00043 -0.00305 1.07171 D232 -3.12741 0.00004 -0.00142 -0.00009 -0.00152 -3.12893 D233 -3.04243 -0.00008 -0.00314 -0.00070 -0.00384 -3.04628 D234 -0.95465 -0.00002 -0.00320 -0.00063 -0.00383 -0.95848 D235 1.12636 0.00002 -0.00201 -0.00029 -0.00230 1.12406 D236 1.19999 -0.00020 -0.00412 -0.00084 -0.00496 1.19503 D237 -2.99541 -0.00014 -0.00418 -0.00077 -0.00495 -3.00035 D238 -0.91440 -0.00010 -0.00298 -0.00043 -0.00342 -0.91781 D239 1.10192 -0.00009 0.00075 0.00019 0.00094 1.10286 D240 -1.10757 0.00000 0.00194 0.00050 0.00244 -1.10513 D241 3.12158 -0.00007 0.00090 0.00049 0.00139 3.12298 D242 -0.01641 0.00008 0.00138 0.00097 0.00235 -0.01407 D243 -3.12822 0.00001 0.00230 -0.00245 -0.00015 -3.12836 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.093855 0.001800 NO RMS Displacement 0.016235 0.001200 NO Predicted change in Energy=-6.020765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:14:06 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.488518 0.101442 0.981592 2 6 0 -5.963017 0.148704 -0.838777 3 6 0 -6.658300 1.431347 -1.324734 4 6 0 -8.167845 1.275757 -1.099407 5 6 0 -8.440068 0.725743 0.272111 6 1 0 -6.485281 1.503081 -2.408421 7 1 0 -8.618562 2.273008 -1.195895 8 1 0 -9.413540 0.856004 0.732251 9 1 0 -6.357307 -0.694240 -1.419885 10 8 0 -6.211245 -0.101352 0.541577 11 8 0 -4.563747 0.138867 -1.055210 12 8 0 -6.230438 2.587412 -0.641247 13 1 0 -5.357033 2.830426 -1.011728 14 8 0 -8.642023 0.408811 -2.143397 15 1 0 -9.505862 0.062222 -1.870005 16 6 0 -7.757726 -0.402441 2.376167 17 8 0 -7.079468 -1.472135 2.836383 18 8 0 -8.563165 0.153061 3.088888 19 6 0 -6.476938 -2.457481 1.972729 20 1 0 -6.497782 -3.385042 2.548520 21 1 0 -7.058414 -2.590686 1.055735 22 1 0 -5.450037 -2.194517 1.719490 23 6 0 -2.394059 -0.374950 -0.204870 24 6 0 -0.917181 1.381727 -0.784417 25 6 0 -1.772452 2.229541 0.188748 26 6 0 -3.260440 2.005691 -0.103300 27 6 0 -3.649452 0.492446 -0.004742 28 1 0 -1.845869 -0.419712 0.740729 29 1 0 -1.534731 3.288785 0.019488 30 1 0 -3.846498 2.576517 0.621201 31 1 0 -4.090185 0.277615 0.965762 32 1 0 -0.698745 1.939783 -1.699613 33 8 0 -1.571078 0.209848 -1.217629 34 8 0 0.298445 1.099652 -0.108277 35 8 0 -1.563231 1.874551 1.547872 36 1 0 -0.601630 1.807864 1.667467 37 8 0 -3.556859 2.534428 -1.401240 38 1 0 -3.653867 1.765865 -1.992494 39 6 0 -2.757712 -1.812783 -0.544490 40 8 0 -2.176579 -2.266038 -1.660931 41 8 0 -3.484718 -2.473112 0.168256 42 6 0 -2.475838 -3.634640 -1.993804 43 1 0 -3.550518 -3.762436 -2.145284 44 1 0 -1.929908 -3.833650 -2.915790 45 1 0 -2.143938 -4.302063 -1.194737 46 6 0 2.668906 0.955503 -0.492030 47 6 0 3.524086 -1.049434 0.428890 48 6 0 2.626816 -1.743069 -0.632362 49 6 0 1.222798 -1.124069 -0.600480 50 6 0 1.285184 0.413448 -0.886602 51 1 0 3.363015 0.730466 -1.311551 52 1 0 2.543673 -2.800989 -0.350828 53 1 0 0.597723 -1.602835 -1.357544 54 1 0 1.116179 0.606268 -1.949029 55 1 0 3.450491 -1.558110 1.393127 56 8 0 3.112406 0.292983 0.698721 57 8 0 4.847918 -1.063750 -0.043435 58 8 0 3.139870 -1.608767 -1.943723 59 1 0 3.996931 -2.071584 -1.955489 60 8 0 0.641567 -1.406177 0.668504 61 1 0 0.699854 -0.595129 1.197518 62 6 0 2.668540 2.467711 -0.327633 63 8 0 3.367933 2.880147 0.743561 64 8 0 2.133786 3.205575 -1.124572 65 6 0 3.437750 4.310968 0.916747 66 1 0 3.927629 4.773879 0.056925 67 1 0 2.434202 4.728439 1.025986 68 1 0 4.020612 4.463658 1.824622 69 6 0 7.105537 -1.910713 0.165909 70 6 0 7.546762 0.346314 -0.580793 71 6 0 6.820616 1.010222 0.608413 72 6 0 6.323237 -0.035444 1.621773 73 6 0 5.881796 -1.321083 0.908425 74 1 0 7.606577 -2.612692 0.842477 75 1 0 5.959779 1.571129 0.219604 76 1 0 7.177822 -0.295018 2.257301 77 1 0 5.519430 -2.047336 1.645014 78 1 0 6.838180 0.150589 -1.394011 79 8 0 8.100196 -0.932985 -0.152705 80 8 0 8.571223 1.110120 -1.082249 81 1 0 8.953255 1.595561 -0.326765 82 8 0 7.743409 1.901316 1.226046 83 1 0 7.349931 2.183597 2.067517 84 8 0 5.349910 0.514647 2.488663 85 1 0 4.574829 0.775080 1.949729 86 6 0 6.721311 -2.711250 -1.100374 87 8 0 7.565299 -2.521434 -2.122791 88 8 0 5.772566 -3.459775 -1.161263 89 1 0 8.245538 -1.882969 -1.811408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1344297 0.0223140 0.0211257 Leave Link 202 at Sat Mar 29 12:14:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7758.3960666864 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:14:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 703 714 719 722 737 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:14:09 2014, MaxMem= 1048576000 cpu: 20.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:14:09 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.001785 0.000639 -0.002099 Rot= 1.000000 -0.000142 -0.000031 0.000080 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= -2856.86064128336 Leave Link 401 at Sat Mar 29 12:14:15 2014, MaxMem= 1048576000 cpu: 44.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.96702341353 DIIS: error= 5.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96702341353 IErMin= 1 ErrMin= 5.57D-04 ErrMax= 5.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-04 BMatP= 9.47D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.358 Goal= None Shift= 0.000 RMSDP=7.01D-05 MaxDP=9.55D-03 OVMax= 6.81D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.01D-05 CP: 1.00D+00 E= -2856.96867009417 Delta-E= -0.001646680643 Rises=F Damp=F DIIS: error= 7.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96867009417 IErMin= 2 ErrMin= 7.68D-05 ErrMax= 7.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 9.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.105D+01 Coeff: -0.481D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.12D-03 DE=-1.65D-03 OVMax= 1.33D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 1.05D+00 E= -2856.96866770458 Delta-E= 0.000002389597 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96867009417 IErMin= 2 ErrMin= 7.68D-05 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 Coeff-Com: -0.466D-01 0.643D+00 0.403D+00 Coeff-En: 0.000D+00 0.526D+00 0.474D+00 Coeff: -0.205D-01 0.578D+00 0.443D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=9.02D-04 DE= 2.39D-06 OVMax= 1.21D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96866245417 Delta-E= 0.000005250407 Rises=F Damp=F DIIS: error= 7.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96866245417 IErMin= 1 ErrMin= 7.84D-05 ErrMax= 7.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=9.02D-04 DE= 5.25D-06 OVMax= 1.11D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.96865429470 Delta-E= 0.000008159466 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96866245417 IErMin= 1 ErrMin= 7.84D-05 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 1.18D-05 IDIUse=3 WtCom= 4.27D-01 WtEn= 5.73D-01 Coeff-Com: 0.608D+00 0.392D+00 Coeff-En: 0.655D+00 0.345D+00 Coeff: 0.635D+00 0.365D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=7.89D-04 DE= 8.16D-06 OVMax= 1.01D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.37D-06 CP: 1.00D+00 9.39D-01 E= -2856.96867186319 Delta-E= -0.000017568489 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96867186319 IErMin= 3 ErrMin= 3.49D-05 ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-07 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-01 0.162D+00 0.823D+00 Coeff: 0.158D-01 0.162D+00 0.823D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.42D-04 DE=-1.76D-05 OVMax= 1.88D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.28D-07 CP: 1.00D+00 9.57D-01 8.51D-01 E= -2856.96867243890 Delta-E= -0.000000575708 Rises=F Damp=F DIIS: error= 7.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96867243890 IErMin= 4 ErrMin= 7.00D-06 ErrMax= 7.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 9.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-02 0.925D-01 0.521D+00 0.391D+00 Coeff: -0.461D-02 0.925D-01 0.521D+00 0.391D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=3.99D-05 DE=-5.76D-07 OVMax= 4.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 9.58D-01 8.54D-01 4.32D-01 E= -2856.96867256963 Delta-E= -0.000000130727 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96867256963 IErMin= 5 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.384D-01 0.221D+00 0.187D+00 0.556D+00 Coeff: -0.268D-02 0.384D-01 0.221D+00 0.187D+00 0.556D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.25D-08 MaxDP=6.34D-06 DE=-1.31D-07 OVMax= 1.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.00D-08 CP: 1.00D+00 9.58D-01 8.55D-01 4.47D-01 7.73D-01 E= -2856.96867257072 Delta-E= -0.000000001091 Rises=F Damp=F DIIS: error= 7.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96867257072 IErMin= 6 ErrMin= 7.34D-07 ErrMax= 7.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.142D-01 0.832D-01 0.768D-01 0.377D+00 0.450D+00 Coeff: -0.120D-02 0.142D-01 0.832D-01 0.768D-01 0.377D+00 0.450D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=3.77D-06 DE=-1.09D-09 OVMax= 5.18D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 9.58D-01 8.56D-01 4.48D-01 8.04D-01 CP: 6.71D-01 E= -2856.96867257158 Delta-E= -0.000000000860 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96867257158 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 7.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.434D-03 0.317D-02 0.531D-02 0.837D-01 0.210D+00 Coeff-Com: 0.698D+00 Coeff: -0.135D-03 0.434D-03 0.317D-02 0.531D-02 0.837D-01 0.210D+00 Coeff: 0.698D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.68D-09 MaxDP=7.61D-07 DE=-8.60D-10 OVMax= 1.06D-06 SCF Done: E(RB3LYP) = -2856.96867257 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0086 KE= 2.832470823352D+03 PE=-2.220907669356D+04 EE= 8.761241130951D+03 Leave Link 502 at Sat Mar 29 12:17:07 2014, MaxMem= 1048576000 cpu: 1371.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:17:08 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:17:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:18:04 2014, MaxMem= 1048576000 cpu: 447.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.13580637D+00 1.21615265D-01-2.86084246D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029113 0.000042365 -0.000039710 2 6 0.000007745 0.000089992 0.000067120 3 6 -0.000073575 -0.000058389 -0.000028884 4 6 0.000045508 -0.000002686 0.000031467 5 6 -0.000016173 0.000022213 -0.000034072 6 1 0.000016975 0.000004376 -0.000012918 7 1 -0.000010506 0.000009833 -0.000009011 8 1 0.000000315 -0.000003500 0.000004846 9 1 0.000018780 -0.000010097 -0.000010177 10 8 -0.000013209 -0.000026421 -0.000027034 11 8 0.000029542 -0.000007898 0.000016464 12 8 0.000031329 0.000036909 0.000031758 13 1 -0.000029821 0.000003611 -0.000004974 14 8 -0.000002257 -0.000014019 -0.000005449 15 1 -0.000006751 0.000004692 -0.000005359 16 6 0.000073725 -0.000017066 0.000039639 17 8 -0.000062500 0.000011390 -0.000003446 18 8 -0.000004858 -0.000001516 -0.000010494 19 6 0.000050432 -0.000048558 0.000015413 20 1 -0.000007199 0.000014761 0.000004372 21 1 -0.000019847 -0.000000730 0.000006820 22 1 0.000016189 -0.000018447 -0.000001237 23 6 0.000038891 -0.000033266 0.000072135 24 6 -0.000194556 -0.000169126 0.000091315 25 6 -0.000054684 -0.000101854 -0.000097101 26 6 -0.000007430 -0.000004655 0.000016463 27 6 0.000014497 -0.000043830 0.000009795 28 1 0.000113796 -0.000041711 -0.000094691 29 1 0.000021405 0.000008907 0.000048395 30 1 -0.000009079 0.000000266 0.000025255 31 1 -0.000012020 0.000003808 -0.000008094 32 1 0.000048119 0.000021695 0.000012736 33 8 0.000048067 0.000116026 -0.000002759 34 8 0.000459375 0.000051806 0.000316874 35 8 0.000106362 0.000122156 0.000015088 36 1 -0.000109048 0.000091988 0.000007576 37 8 0.000037850 -0.000007093 -0.000048615 38 1 -0.000061087 0.000028019 0.000016049 39 6 -0.000006151 0.000032422 0.000147105 40 8 0.000017790 -0.000038181 -0.000074599 41 8 -0.000038669 -0.000006191 -0.000039896 42 6 0.000000563 -0.000007963 0.000010180 43 1 -0.000002326 -0.000004286 0.000002724 44 1 0.000001855 -0.000003799 -0.000003150 45 1 -0.000004409 0.000002658 0.000006970 46 6 0.000167465 -0.000170988 0.000109963 47 6 -0.000111417 -0.000043093 0.000027823 48 6 0.000027599 0.000110492 0.000006321 49 6 0.000121531 0.000046313 -0.000335206 50 6 -0.000078215 -0.000030538 -0.000298326 51 1 -0.000001241 0.000003790 -0.000047842 52 1 -0.000005163 -0.000005503 -0.000001632 53 1 0.000015704 0.000006654 0.000045044 54 1 -0.000020025 -0.000018208 0.000029105 55 1 -0.000015200 0.000049189 -0.000011175 56 8 -0.000043669 0.000025126 -0.000123039 57 8 0.000061990 -0.000026662 -0.000089493 58 8 0.000058956 0.000012708 -0.000056223 59 1 -0.000063910 0.000007709 -0.000008733 60 8 0.000196002 0.000027927 0.000495408 61 1 -0.000790073 -0.000145413 -0.000257477 62 6 0.000031247 0.000051965 0.000029772 63 8 -0.000010258 0.000003964 -0.000022992 64 8 -0.000045781 -0.000022632 -0.000017196 65 6 0.000013153 -0.000041104 -0.000031402 66 1 -0.000003716 0.000007178 -0.000009271 67 1 -0.000004547 0.000011181 0.000001225 68 1 -0.000013536 -0.000000180 0.000005881 69 6 -0.000007938 -0.000052677 0.000043430 70 6 -0.000106935 0.000023984 0.000067665 71 6 0.000189578 0.000024123 -0.000079824 72 6 -0.000065886 -0.000007475 0.000029626 73 6 0.000066281 -0.000010472 0.000048936 74 1 -0.000029518 0.000010117 0.000038246 75 1 -0.000058339 0.000016689 -0.000007045 76 1 0.000026321 -0.000010169 0.000006622 77 1 0.000010015 -0.000012204 -0.000010261 78 1 -0.000054381 -0.000004473 0.000019972 79 8 0.000066785 0.000072905 -0.000011610 80 8 0.000024726 0.000055503 0.000123802 81 1 0.000030933 -0.000047558 -0.000045759 82 8 -0.000082507 -0.000121472 -0.000076956 83 1 0.000005016 0.000062546 -0.000008961 84 8 0.000084059 -0.000039582 -0.000021973 85 1 -0.000021030 0.000048171 -0.000000596 86 6 -0.000034135 0.000117440 -0.000059963 87 8 -0.000034575 -0.000035115 -0.000017403 88 8 -0.000007671 0.000017101 0.000037655 89 1 0.000030233 -0.000015861 0.000028969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790073 RMS 0.000090487 Leave Link 716 at Sat Mar 29 12:18:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515664 RMS 0.000083349 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 = .83349D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 35 36 37 DE= 6.34D-05 DEPred=-6.02D-05 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.47D-01 DXMaxT set to 2.95D-01 ITU= -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00001 0.00167 0.00390 0.00438 0.00451 Eigenvalues --- 0.00474 0.00540 0.00595 0.00610 0.00644 Eigenvalues --- 0.00666 0.00762 0.00935 0.01060 0.01158 Eigenvalues --- 0.01178 0.01275 0.01288 0.01317 0.01351 Eigenvalues --- 0.01377 0.01402 0.01481 0.01504 0.01529 Eigenvalues --- 0.01547 0.01578 0.01706 0.01739 0.01868 Eigenvalues --- 0.01981 0.02104 0.02165 0.02205 0.02333 Eigenvalues --- 0.02466 0.02551 0.02842 0.03002 0.03077 Eigenvalues --- 0.03304 0.03490 0.03758 0.03814 0.03867 Eigenvalues --- 0.04003 0.04281 0.04359 0.04447 0.04502 Eigenvalues --- 0.04589 0.04651 0.04669 0.04783 0.04823 Eigenvalues --- 0.04889 0.04919 0.04955 0.05023 0.05105 Eigenvalues --- 0.05169 0.05203 0.05310 0.05342 0.05478 Eigenvalues --- 0.05523 0.05653 0.05684 0.05796 0.05912 Eigenvalues --- 0.06036 0.06109 0.06168 0.06272 0.06487 Eigenvalues --- 0.06556 0.06622 0.06717 0.06753 0.06822 Eigenvalues --- 0.06904 0.06927 0.07060 0.07117 0.07163 Eigenvalues --- 0.07407 0.07427 0.07611 0.07715 0.08203 Eigenvalues --- 0.08413 0.08587 0.08797 0.09106 0.09465 Eigenvalues --- 0.09571 0.09764 0.10067 0.10239 0.10246 Eigenvalues --- 0.10466 0.10690 0.10693 0.10738 0.10810 Eigenvalues --- 0.11603 0.11689 0.12372 0.12575 0.13410 Eigenvalues --- 0.14214 0.15340 0.15567 0.15737 0.15779 Eigenvalues --- 0.15944 0.15964 0.15970 0.15998 0.16000 Eigenvalues --- 0.16002 0.16003 0.16016 0.16025 0.16033 Eigenvalues --- 0.16039 0.16078 0.16228 0.16285 0.16350 Eigenvalues --- 0.16460 0.16602 0.16765 0.17040 0.17399 Eigenvalues --- 0.17564 0.17607 0.18209 0.18636 0.18881 Eigenvalues --- 0.19144 0.19538 0.19903 0.20154 0.20393 Eigenvalues --- 0.20910 0.21156 0.21728 0.22212 0.22793 Eigenvalues --- 0.23337 0.23689 0.23939 0.24496 0.24897 Eigenvalues --- 0.24995 0.25006 0.25029 0.25081 0.25255 Eigenvalues --- 0.25368 0.25592 0.25788 0.25936 0.26193 Eigenvalues --- 0.26391 0.26747 0.27020 0.27086 0.27273 Eigenvalues --- 0.27364 0.27632 0.27786 0.27997 0.28150 Eigenvalues --- 0.28455 0.28911 0.29266 0.29745 0.30122 Eigenvalues --- 0.30306 0.30497 0.30527 0.30587 0.30596 Eigenvalues --- 0.30666 0.30730 0.30776 0.30841 0.30876 Eigenvalues --- 0.30966 0.30993 0.31059 0.31110 0.31135 Eigenvalues --- 0.31172 0.31206 0.31272 0.31503 0.31597 Eigenvalues --- 0.31722 0.31780 0.31810 0.31868 0.31935 Eigenvalues --- 0.31940 0.31948 0.32071 0.32351 0.32606 Eigenvalues --- 0.33579 0.33853 0.36883 0.37200 0.38270 Eigenvalues --- 0.38495 0.39647 0.40551 0.40732 0.40851 Eigenvalues --- 0.40914 0.41075 0.41379 0.41684 0.41739 Eigenvalues --- 0.41842 0.42373 0.42612 0.42994 0.43199 Eigenvalues --- 0.43457 0.43636 0.44089 0.44286 0.44528 Eigenvalues --- 0.45557 0.46478 0.47207 0.48772 0.50136 Eigenvalues --- 0.51854 0.52018 0.52655 0.53000 0.53134 Eigenvalues --- 0.53375 0.53484 0.53502 0.53688 0.54131 Eigenvalues --- 0.54252 0.54406 0.54439 0.54700 0.58686 Eigenvalues --- 0.71113 0.81141 0.89159 0.89998 0.90182 Eigenvalues --- 0.91659 Eigenvalue 1 is 1.29D-05 Eigenvector: D175 D176 D174 D97 D99 1 -0.44531 -0.43302 -0.42589 -0.16807 -0.16251 D98 D50 D53 D54 D52 1 -0.15981 0.12229 -0.11930 -0.11601 -0.11440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.22475138D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -4.24D-04 SmlDif= 1.00D-05 RMS Error= 0.2207081534D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.28498 0.28831 -0.54259 0.27718 -0.30787 Iteration 1 RMS(Cart)= 0.01269452 RMS(Int)= 0.00008471 Iteration 2 RMS(Cart)= 0.00011321 RMS(Int)= 0.00002353 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002353 ITry= 1 IFail=0 DXMaxC= 6.99D-02 DCOld= 1.00D+10 DXMaxT= 2.95D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53432 0.00004 -0.00005 0.00001 -0.00004 2.53428 R2 2.58151 -0.00005 0.00020 -0.00019 0.00001 2.58152 R3 2.84792 0.00005 -0.00021 0.00008 -0.00012 2.84779 R4 2.90597 0.00001 0.00008 0.00009 0.00017 2.90614 R5 2.07328 0.00001 0.00000 -0.00004 -0.00004 2.07324 R6 2.69213 -0.00005 -0.00017 -0.00005 -0.00022 2.69191 R7 2.67575 -0.00004 0.00010 -0.00017 -0.00007 2.67568 R8 2.89918 -0.00004 0.00007 -0.00005 0.00002 2.89920 R9 2.07823 0.00002 -0.00001 -0.00002 -0.00003 2.07821 R10 2.66358 0.00005 -0.00025 0.00027 0.00002 2.66360 R11 2.83942 -0.00001 -0.00002 0.00010 0.00008 2.83951 R12 2.07609 0.00001 0.00001 -0.00002 -0.00001 2.07608 R13 2.71645 0.00002 -0.00015 0.00012 -0.00003 2.71642 R14 2.04959 0.00000 0.00004 -0.00002 0.00002 2.04960 R15 2.71519 -0.00005 -0.00036 -0.00030 -0.00066 2.71453 R16 1.85073 -0.00002 0.00000 0.00006 0.00006 1.85078 R17 1.83321 0.00000 -0.00001 0.00001 0.00001 1.83322 R18 2.54663 0.00003 0.00011 0.00019 0.00030 2.54693 R19 2.28749 0.00000 -0.00011 0.00002 -0.00009 2.28740 R20 2.72530 0.00004 -0.00007 0.00012 0.00006 2.72536 R21 2.06347 -0.00001 0.00005 -0.00005 0.00000 2.06347 R22 2.06727 0.00001 -0.00012 0.00005 -0.00007 2.06720 R23 2.05955 0.00001 0.00003 0.00004 0.00006 2.05961 R24 2.90824 0.00003 0.00054 -0.00044 0.00010 2.90834 R25 2.06722 -0.00002 -0.00002 -0.00015 -0.00016 2.06706 R26 2.70235 -0.00003 -0.00015 0.00030 0.00015 2.70250 R27 2.87521 0.00002 0.00001 0.00022 0.00023 2.87544 R28 2.92592 0.00003 -0.00004 -0.00017 -0.00020 2.92572 R29 2.06726 0.00001 -0.00015 0.00000 -0.00015 2.06712 R30 2.66482 -0.00013 0.00006 0.00034 0.00039 2.66521 R31 2.68213 -0.00007 0.00022 -0.00001 0.00021 2.68234 R32 2.89659 -0.00004 0.00005 0.00018 0.00023 2.89683 R33 2.07626 0.00001 -0.00016 0.00004 -0.00012 2.07614 R34 2.68382 -0.00003 0.00006 0.00005 0.00011 2.68393 R35 2.95846 0.00004 -0.00018 -0.00002 -0.00020 2.95826 R36 2.06509 0.00002 -0.00012 0.00004 -0.00008 2.06501 R37 2.70704 0.00004 -0.00003 0.00002 -0.00001 2.70704 R38 2.05475 0.00000 -0.00006 0.00008 0.00002 2.05477 R39 2.70589 -0.00008 0.00051 0.00025 0.00076 2.70665 R40 1.83549 -0.00011 -0.00012 0.00006 -0.00005 1.83544 R41 1.84157 -0.00003 -0.00018 0.00007 -0.00011 1.84146 R42 2.52800 0.00008 -0.00039 0.00016 -0.00023 2.52776 R43 2.29318 0.00000 0.00003 -0.00004 -0.00001 2.29317 R44 2.72109 0.00001 0.00009 0.00000 0.00008 2.72118 R45 2.06510 0.00000 -0.00002 -0.00001 -0.00003 2.06506 R46 2.05946 0.00001 -0.00005 0.00000 -0.00005 2.05941 R47 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-2.95127 -0.00003 -0.00074 0.00487 0.00412 -2.94715 D228 -0.82530 -0.00003 -0.00055 0.00431 0.00377 -0.82152 D229 1.27674 -0.00002 -0.00007 0.00435 0.00428 1.28102 D230 -1.01608 0.00004 -0.00083 0.00256 0.00173 -1.01436 D231 1.07171 0.00000 -0.00040 0.00202 0.00162 1.07334 D232 -3.12893 -0.00001 -0.00083 0.00183 0.00100 -3.12794 D233 -3.04628 0.00004 -0.00029 0.00239 0.00210 -3.04418 D234 -0.95848 0.00000 0.00015 0.00184 0.00200 -0.95648 D235 1.12406 -0.00001 -0.00028 0.00166 0.00137 1.12543 D236 1.19503 0.00003 -0.00021 0.00245 0.00223 1.19727 D237 -3.00035 -0.00001 0.00022 0.00190 0.00213 -2.99822 D238 -0.91781 -0.00001 -0.00021 0.00172 0.00150 -0.91631 D239 1.10286 -0.00002 -0.00007 -0.00034 -0.00040 1.10245 D240 -1.10513 -0.00002 -0.00063 0.00000 -0.00064 -1.10576 D241 3.12298 -0.00002 -0.00047 0.00003 -0.00043 3.12254 D242 -0.01407 0.00003 -0.00016 0.00074 0.00058 -0.01348 D243 -3.12836 0.00004 0.00032 0.00078 0.00110 -3.12727 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.069902 0.001800 NO RMS Displacement 0.012706 0.001200 NO Predicted change in Energy=-4.430176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:18:04 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 -7.490507 0.099897 0.982343 2 6 0 -5.965229 0.153511 -0.837747 3 6 0 -6.658661 1.439202 -1.318560 4 6 0 -8.168375 1.285660 -1.092888 5 6 0 -8.441244 0.728594 0.275700 6 1 0 -6.486373 1.514727 -2.402090 7 1 0 -8.616805 2.284490 -1.183435 8 1 0 -9.414945 0.856687 0.735982 9 1 0 -6.360341 -0.686907 -1.421909 10 8 0 -6.213279 -0.101607 0.541595 11 8 0 -4.565979 0.143289 -1.054051 12 8 0 -6.228338 2.591915 -0.630946 13 1 0 -5.353624 2.834230 -0.998865 14 8 0 -8.645366 0.425672 -2.141319 15 1 0 -9.509741 0.079380 -1.869232 16 6 0 -7.760201 -0.411564 2.373991 17 8 0 -7.078890 -1.481563 2.829428 18 8 0 -8.567807 0.138243 3.088591 19 6 0 -6.480329 -2.464989 1.960791 20 1 0 -6.505590 -3.395750 2.531215 21 1 0 -7.061607 -2.590511 1.042633 22 1 0 -5.452065 -2.205182 1.709683 23 6 0 -2.398616 -0.381250 -0.205124 24 6 0 -0.917416 1.376082 -0.774831 25 6 0 -1.770951 2.219743 0.203283 26 6 0 -3.259483 2.000977 -0.090492 27 6 0 -3.652000 0.488189 -0.000904 28 1 0 -1.852234 -0.432670 0.741084 29 1 0 -1.530753 3.279385 0.040533 30 1 0 -3.844636 2.569104 0.636792 31 1 0 -4.093769 0.268761 0.968110 32 1 0 -0.698678 1.938845 -1.686973 33 8 0 -1.573124 0.207134 -1.213866 34 8 0 0.298491 1.088616 -0.101242 35 8 0 -1.562661 1.856239 1.560360 36 1 0 -0.600988 1.797530 1.683277 37 8 0 -3.554682 2.537837 -1.385367 38 1 0 -3.648726 1.773611 -1.982597 39 6 0 -2.766384 -1.816232 -0.552818 40 8 0 -2.186847 -2.264874 -1.671802 41 8 0 -3.494664 -2.478372 0.156933 42 6 0 -2.489840 -3.630875 -2.012088 43 1 0 -3.564827 -3.754759 -2.164514 44 1 0 -1.944196 -3.826481 -2.934941 45 1 0 -2.160062 -4.303431 -1.216488 46 6 0 2.667876 0.953464 -0.497346 47 6 0 3.528268 -1.046445 0.430760 48 6 0 2.633283 -1.745023 -0.629133 49 6 0 1.227387 -1.131002 -0.599558 50 6 0 1.284384 0.406721 -0.885143 51 1 0 3.359505 0.727494 -1.318878 52 1 0 2.553761 -2.802562 -0.345214 53 1 0 0.605558 -1.611477 -1.358470 54 1 0 1.109308 0.599487 -1.946496 55 1 0 3.452706 -1.550854 1.396986 56 8 0 3.117256 0.297185 0.694071 57 8 0 4.853291 -1.063908 -0.039372 58 8 0 3.145931 -1.611985 -1.940828 59 1 0 4.005130 -2.070676 -1.950761 60 8 0 0.647924 -1.414746 0.669925 61 1 0 0.669438 -0.592383 1.184088 62 6 0 2.663994 2.466224 -0.338065 63 8 0 3.375322 2.884195 0.723092 64 8 0 2.117257 3.200030 -1.130655 65 6 0 3.444046 4.315768 0.890298 66 1 0 3.917864 4.777210 0.020793 67 1 0 2.441293 4.730738 1.015321 68 1 0 4.041767 4.473055 1.787631 69 6 0 7.111077 -1.907842 0.179952 70 6 0 7.552150 0.344896 -0.580349 71 6 0 6.822610 1.015364 0.602884 72 6 0 6.325678 -0.024539 1.622331 73 6 0 5.885447 -1.314573 0.916193 74 1 0 7.611222 -2.604747 0.862376 75 1 0 5.961574 1.572221 0.208780 76 1 0 7.180435 -0.280069 2.259287 77 1 0 5.522312 -2.036673 1.656464 78 1 0 6.845670 0.143923 -1.394102 79 8 0 8.105499 -0.931338 -0.143438 80 8 0 8.577364 1.106710 -1.083603 81 1 0 8.958025 1.595871 -0.329850 82 8 0 7.742932 1.912302 1.215837 83 1 0 7.348976 2.196539 2.056478 84 8 0 5.352277 0.529975 2.486336 85 1 0 4.577149 0.787349 1.945980 86 6 0 6.729609 -2.717081 -1.081527 87 8 0 7.575106 -2.533519 -2.103940 88 8 0 5.781849 -3.467024 -1.138539 89 1 0 8.254543 -1.892857 -1.795355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1344597 0.0222949 0.0211023 Leave Link 202 at Sat Mar 29 12:18:04 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7756.8494185585 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:18:04 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 697 714 718 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:18:07 2014, MaxMem= 1048576000 cpu: 20.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:18:07 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000636 -0.001564 0.001750 Rot= 1.000000 0.000102 0.000044 -0.000047 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86065952906 Leave Link 401 at Sat Mar 29 12:18:13 2014, MaxMem= 1048576000 cpu: 44.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96788298178 DIIS: error= 3.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96788298178 IErMin= 1 ErrMin= 3.79D-04 ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-04 BMatP= 4.97D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.360 Goal= None Shift= 0.000 RMSDP=5.16D-05 MaxDP=6.94D-03 OVMax= 4.90D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.16D-05 CP: 1.00D+00 E= -2856.96873496097 Delta-E= -0.000851979192 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96873496097 IErMin= 2 ErrMin= 5.06D-05 ErrMax= 5.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 4.97D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.105D+01 Coeff: -0.480D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=7.89D-04 DE=-8.52D-04 OVMax= 9.20D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 1.05D+00 E= -2856.96873195664 Delta-E= 0.000003004334 Rises=F Damp=F DIIS: error= 9.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96873496097 IErMin= 2 ErrMin= 5.06D-05 ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.636D+00 0.411D+00 Coeff: -0.464D-01 0.636D+00 0.411D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=5.49D-04 DE= 3.00D-06 OVMax= 7.81D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96872880776 Delta-E= 0.000003148880 Rises=F Damp=F DIIS: error= 7.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96872880776 IErMin= 1 ErrMin= 7.55D-05 ErrMax= 7.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-06 BMatP= 7.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=5.49D-04 DE= 3.15D-06 OVMax= 6.72D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.96873270964 Delta-E= -0.000003901883 Rises=F Damp=F DIIS: error= 6.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96873270964 IErMin= 2 ErrMin= 6.69D-05 ErrMax= 6.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 7.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D+00 0.616D+00 Coeff: 0.384D+00 0.616D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=6.66D-04 DE=-3.90D-06 OVMax= 9.44D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.76D-06 CP: 1.00D+00 9.89D-01 E= -2856.96873258186 Delta-E= 0.000000127780 Rises=F Damp=F DIIS: error= 7.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96873270964 IErMin= 2 ErrMin= 6.69D-05 ErrMax= 7.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-06 BMatP= 4.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-04 0.504D+00 0.495D+00 Coeff: 0.747D-04 0.504D+00 0.495D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=3.59D-04 DE= 1.28D-07 OVMax= 5.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.62D-07 CP: 1.00D+00 1.00D+00 5.01D-01 E= -2856.96873576068 Delta-E= -0.000003178819 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96873576068 IErMin= 4 ErrMin= 5.96D-06 ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 4.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-02 0.289D+00 0.293D+00 0.423D+00 Coeff: -0.457D-02 0.289D+00 0.293D+00 0.423D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=2.62D-05 DE=-3.18D-06 OVMax= 2.63D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.00D+00 5.05D-01 5.39D-01 E= -2856.96873579458 Delta-E= -0.000000033908 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96873579458 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 4.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.107D+00 0.110D+00 0.218D+00 0.566D+00 Coeff: -0.228D-02 0.107D+00 0.110D+00 0.218D+00 0.566D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=4.74D-06 DE=-3.39D-08 OVMax= 4.23D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.34D-08 CP: 1.00D+00 1.00D+00 5.06D-01 5.49D-01 7.32D-01 E= -2856.96873579624 Delta-E= -0.000000001657 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96873579624 IErMin= 6 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-03 0.308D-01 0.321D-01 0.751D-01 0.275D+00 0.588D+00 Coeff: -0.785D-03 0.308D-01 0.321D-01 0.751D-01 0.275D+00 0.588D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.83D-06 DE=-1.66D-09 OVMax= 2.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.00D+00 5.06D-01 5.57D-01 7.65D-01 CP: 8.12D-01 E= -2856.96873579624 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96873579624 IErMin= 7 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.225D-02 0.260D-02 0.118D-01 0.797D-01 0.371D+00 Coeff-Com: 0.533D+00 Coeff: -0.122D-03 0.225D-02 0.260D-02 0.118D-01 0.797D-01 0.371D+00 Coeff: 0.533D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.67D-09 MaxDP=9.92D-07 DE= 5.46D-12 OVMax= 1.39D-06 SCF Done: E(RB3LYP) = -2856.96873580 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0086 KE= 2.832471776455D+03 PE=-2.220597498647D+04 EE= 8.759685055658D+03 Leave Link 502 at Sat Mar 29 12:21:06 2014, MaxMem= 1048576000 cpu: 1379.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:21:06 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:21:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:22:02 2014, MaxMem= 1048576000 cpu: 441.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.10095774D+00 1.59144111D-01-3.06958415D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043305 0.000011444 -0.000049914 2 6 0.000005753 0.000125878 0.000105529 3 6 -0.000022061 -0.000039393 -0.000002424 4 6 0.000025374 -0.000019394 0.000053409 5 6 -0.000032516 0.000018760 -0.000042966 6 1 0.000037416 0.000002641 -0.000021091 7 1 -0.000020826 0.000014575 -0.000016207 8 1 -0.000000737 0.000009911 0.000010119 9 1 -0.000030934 0.000008037 -0.000043708 10 8 -0.000082004 -0.000025288 -0.000034666 11 8 0.000004765 -0.000093995 -0.000027678 12 8 -0.000040988 0.000025256 0.000116557 13 1 -0.000064614 -0.000073029 -0.000052725 14 8 0.000014716 -0.000031219 -0.000000097 15 1 -0.000004975 0.000014797 -0.000004579 16 6 0.000100452 -0.000112752 0.000022524 17 8 -0.000163533 0.000051658 -0.000022938 18 8 0.000005791 0.000046659 0.000037980 19 6 0.000104272 -0.000017030 -0.000006040 20 1 -0.000011741 0.000008798 0.000027925 21 1 -0.000036297 -0.000014947 0.000007979 22 1 -0.000018535 0.000010154 0.000003342 23 6 -0.000008097 0.000040306 0.000056196 24 6 -0.000346143 -0.000252247 0.000088936 25 6 -0.000028178 -0.000068505 -0.000101550 26 6 0.000008235 -0.000002871 -0.000027766 27 6 0.000098716 -0.000051797 0.000017155 28 1 0.000221784 -0.000055767 -0.000061109 29 1 0.000004810 0.000028218 0.000025878 30 1 -0.000002330 0.000010484 0.000039053 31 1 -0.000007588 0.000004729 -0.000041023 32 1 0.000065725 0.000017948 0.000008375 33 8 0.000090919 0.000119613 0.000021307 34 8 0.000517452 0.000015109 0.000380818 35 8 0.000071035 0.000081929 0.000029622 36 1 -0.000138426 0.000121023 -0.000015156 37 8 0.000220714 0.000100648 -0.000038992 38 1 -0.000090991 -0.000013617 0.000063586 39 6 0.000131748 0.000043595 0.000135368 40 8 0.000005218 -0.000000702 -0.000073948 41 8 -0.000060361 -0.000012744 -0.000060979 42 6 0.000000094 0.000002203 0.000017687 43 1 -0.000011706 -0.000011923 -0.000004665 44 1 0.000006590 -0.000003013 -0.000012710 45 1 0.000002272 -0.000002868 0.000014612 46 6 0.000229678 -0.000167302 0.000130024 47 6 -0.000091974 -0.000002432 -0.000035054 48 6 0.000048187 0.000136500 0.000120678 49 6 -0.000044600 0.000000149 -0.000217129 50 6 0.000012557 0.000022704 -0.000394759 51 1 -0.000017038 0.000000686 -0.000030944 52 1 0.000003553 -0.000017596 -0.000007683 53 1 0.000010014 -0.000018504 -0.000002658 54 1 -0.000056864 -0.000002551 0.000042968 55 1 -0.000026948 0.000001831 -0.000007102 56 8 -0.000009972 -0.000018813 -0.000141496 57 8 -0.000001103 0.000030759 -0.000057705 58 8 0.000134826 0.000017652 -0.000073607 59 1 -0.000058560 -0.000016277 -0.000013709 60 8 0.000340303 0.000005656 0.000493833 61 1 -0.000948968 -0.000085705 -0.000292654 62 6 0.000064247 -0.000005602 0.000116070 63 8 -0.000002100 0.000040724 -0.000073436 64 8 -0.000073060 0.000027872 -0.000049645 65 6 -0.000002909 -0.000060179 -0.000026212 66 1 0.000005918 0.000012367 -0.000020668 67 1 -0.000010276 0.000020990 -0.000000546 68 1 -0.000013509 0.000009984 0.000023488 69 6 -0.000041020 -0.000037089 -0.000010057 70 6 -0.000070937 0.000048954 -0.000011060 71 6 0.000204050 0.000075454 -0.000052689 72 6 -0.000093958 0.000004610 0.000065186 73 6 0.000044906 0.000013880 -0.000005407 74 1 0.000013531 -0.000000634 0.000008226 75 1 -0.000081089 -0.000000492 0.000029656 76 1 0.000021269 -0.000009162 0.000013433 77 1 -0.000021041 0.000008014 0.000001836 78 1 -0.000020583 -0.000011813 -0.000012847 79 8 0.000097354 0.000028237 0.000002349 80 8 -0.000007599 -0.000050316 0.000035632 81 1 -0.000022522 -0.000047163 -0.000020028 82 8 -0.000153726 -0.000104821 0.000078477 83 1 0.000034606 0.000069123 -0.000022285 84 8 0.000062664 0.000013626 -0.000073384 85 1 -0.000017416 0.000015866 -0.000017239 86 6 0.000001953 0.000015292 0.000012956 87 8 -0.000006838 -0.000001637 -0.000008552 88 8 -0.000028634 -0.000002315 -0.000006330 89 1 0.000030053 0.000008201 -0.000010956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948968 RMS 0.000106511 Leave Link 716 at Sat Mar 29 12:22:02 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 0.000653290 RMS 0.000099096 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 = .99096D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 35 36 37 38 DE= -6.32D-05 DEPred=-4.43D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 4.9693D-01 2.7224D-01 Trust test= 1.43D+00 RLast= 9.07D-02 DXMaxT set to 2.95D-01 ITU= 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- -0.01068 0.00000 0.00181 0.00346 0.00403 Eigenvalues --- 0.00463 0.00486 0.00545 0.00606 0.00613 Eigenvalues --- 0.00646 0.00686 0.00780 0.00949 0.01082 Eigenvalues --- 0.01162 0.01211 0.01274 0.01299 0.01319 Eigenvalues --- 0.01346 0.01379 0.01408 0.01476 0.01486 Eigenvalues --- 0.01542 0.01576 0.01590 0.01717 0.01771 Eigenvalues --- 0.01893 0.02063 0.02160 0.02185 0.02235 Eigenvalues --- 0.02391 0.02498 0.02837 0.02876 0.03045 Eigenvalues --- 0.03165 0.03295 0.03439 0.03769 0.03837 Eigenvalues --- 0.04031 0.04190 0.04283 0.04356 0.04452 Eigenvalues --- 0.04510 0.04639 0.04655 0.04787 0.04821 Eigenvalues --- 0.04861 0.04892 0.04943 0.04959 0.05026 Eigenvalues --- 0.05108 0.05193 0.05232 0.05309 0.05371 Eigenvalues --- 0.05510 0.05604 0.05651 0.05805 0.05874 Eigenvalues --- 0.05932 0.05973 0.06075 0.06169 0.06254 Eigenvalues --- 0.06537 0.06547 0.06689 0.06724 0.06796 Eigenvalues --- 0.06874 0.06912 0.06929 0.07062 0.07150 Eigenvalues --- 0.07213 0.07422 0.07525 0.07706 0.07907 Eigenvalues --- 0.08290 0.08579 0.08713 0.08894 0.09407 Eigenvalues --- 0.09536 0.09799 0.10065 0.10237 0.10243 Eigenvalues --- 0.10417 0.10586 0.10691 0.10693 0.10724 Eigenvalues --- 0.11591 0.11641 0.12297 0.12537 0.12737 Eigenvalues --- 0.14058 0.14164 0.15358 0.15550 0.15791 Eigenvalues --- 0.15923 0.15950 0.15953 0.15990 0.15993 Eigenvalues --- 0.16000 0.16002 0.16014 0.16022 0.16026 Eigenvalues --- 0.16036 0.16063 0.16148 0.16227 0.16296 Eigenvalues --- 0.16323 0.16503 0.16750 0.16797 0.16867 Eigenvalues --- 0.17257 0.17604 0.17819 0.18384 0.18727 Eigenvalues --- 0.19032 0.19319 0.19818 0.20306 0.20446 Eigenvalues --- 0.20691 0.20886 0.21360 0.21875 0.22001 Eigenvalues --- 0.22907 0.23350 0.23832 0.24161 0.24378 Eigenvalues --- 0.24896 0.24908 0.25009 0.25029 0.25119 Eigenvalues --- 0.25176 0.25278 0.25588 0.25789 0.26052 Eigenvalues --- 0.26268 0.26475 0.26934 0.27100 0.27197 Eigenvalues --- 0.27296 0.27419 0.27691 0.27938 0.28218 Eigenvalues --- 0.28319 0.28575 0.28727 0.29864 0.30033 Eigenvalues --- 0.30146 0.30474 0.30517 0.30526 0.30553 Eigenvalues --- 0.30616 0.30663 0.30747 0.30825 0.30857 Eigenvalues --- 0.30877 0.30931 0.31027 0.31075 0.31133 Eigenvalues --- 0.31146 0.31157 0.31235 0.31421 0.31595 Eigenvalues --- 0.31652 0.31733 0.31780 0.31866 0.31935 Eigenvalues --- 0.31940 0.31947 0.32030 0.32194 0.32601 Eigenvalues --- 0.33562 0.33846 0.35129 0.37217 0.37902 Eigenvalues --- 0.38267 0.38760 0.40450 0.40518 0.40727 Eigenvalues --- 0.40857 0.40993 0.41302 0.41434 0.41663 Eigenvalues --- 0.41758 0.42300 0.42417 0.42552 0.43154 Eigenvalues --- 0.43282 0.43675 0.43806 0.44255 0.44360 Eigenvalues --- 0.44785 0.46379 0.46547 0.47590 0.49791 Eigenvalues --- 0.50531 0.51917 0.52181 0.52824 0.53071 Eigenvalues --- 0.53163 0.53408 0.53463 0.53640 0.53847 Eigenvalues --- 0.54121 0.54345 0.54434 0.54561 0.54804 Eigenvalues --- 0.71728 0.76525 0.87712 0.89979 0.90109 Eigenvalues --- 0.90373 Eigenvalue 1 is -1.07D-02 should be greater than 0.000000 Eigenvector: D175 D176 D174 D228 D227 1 -0.39891 -0.36762 -0.36706 -0.14043 -0.12425 D87 D85 D229 D217 D97 1 0.11923 0.11804 -0.11457 0.10873 -0.10462 Eigenvalue 2 is 5.42D-07 Eigenvector: D174 D175 D176 D168 D170 1 -0.30728 -0.30526 -0.29802 -0.15625 -0.14676 D169 D171 D165 D173 D167 1 -0.14318 -0.13861 -0.13665 -0.12912 -0.12716 Use linear search instead of GDIIS. RFO step: Lambda=-1.07284243D-02 EMin=-1.06801177D-02 I= 1 Eig= -1.07D-02 Dot1= -4.30D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.30D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.71D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16237703 RMS(Int)= 0.00365218 Iteration 2 RMS(Cart)= 0.00799799 RMS(Int)= 0.00009826 Iteration 3 RMS(Cart)= 0.00006786 RMS(Int)= 0.00007817 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007817 ITry= 1 IFail=0 DXMaxC= 7.43D-01 DCOld= 1.00D+10 DXMaxT= 2.95D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53428 0.00001 0.00000 -0.00097 -0.00094 2.53334 R2 2.58152 0.00003 0.00000 0.00846 0.00847 2.58999 R3 2.84779 0.00007 0.00000 -0.00156 -0.00156 2.84623 R4 2.90614 -0.00003 0.00000 -0.00724 -0.00724 2.89891 R5 2.07324 0.00003 0.00000 0.00222 0.00222 2.07547 R6 2.69191 0.00003 0.00000 0.00175 0.00173 2.69364 R7 2.67568 0.00020 0.00000 0.01655 0.01655 2.69223 R8 2.89920 -0.00003 0.00000 0.00087 0.00084 2.90004 R9 2.07821 0.00003 0.00000 0.00047 0.00047 2.07868 R10 2.66360 -0.00004 0.00000 -0.00672 -0.00672 2.65688 R11 2.83951 -0.00007 0.00000 -0.00602 -0.00601 2.83350 R12 2.07608 0.00002 0.00000 0.00089 0.00089 2.07697 R13 2.71642 0.00001 0.00000 -0.00190 -0.00190 2.71451 R14 2.04960 0.00001 0.00000 0.00072 0.00072 2.05032 R15 2.71453 0.00011 0.00000 0.01139 0.01139 2.72592 R16 1.85078 -0.00006 0.00000 -0.00261 -0.00261 1.84817 R17 1.83322 0.00000 0.00000 -0.00033 -0.00033 1.83289 R18 2.54693 -0.00009 0.00000 -0.00976 -0.00976 2.53717 R19 2.28740 0.00004 0.00000 0.00156 0.00156 2.28897 R20 2.72536 0.00001 0.00000 -0.00454 -0.00454 2.72081 R21 2.06347 0.00001 0.00000 0.00251 0.00251 2.06599 R22 2.06720 0.00002 0.00000 -0.00044 -0.00044 2.06677 R23 2.05961 -0.00002 0.00000 -0.00228 -0.00228 2.05733 R24 2.90834 0.00012 0.00000 0.01279 0.01284 2.92118 R25 2.06706 0.00006 0.00000 0.00889 0.00889 2.07594 R26 2.70250 -0.00013 0.00000 -0.01515 -0.01515 2.68735 R27 2.87544 -0.00004 0.00000 -0.00545 -0.00545 2.86998 R28 2.92572 0.00000 0.00000 -0.00198 -0.00201 2.92371 R29 2.06712 0.00002 0.00000 -0.00105 -0.00105 2.06606 R30 2.66521 -0.00028 0.00000 -0.01129 -0.01131 2.65391 R31 2.68234 -0.00009 0.00000 0.00204 0.00204 2.68438 R32 2.89683 -0.00014 0.00000 -0.00943 -0.00946 2.88737 R33 2.07614 0.00002 0.00000 0.00119 0.00119 2.07733 R34 2.68393 -0.00005 0.00000 -0.00033 -0.00033 2.68360 R35 2.95826 0.00018 0.00000 0.01379 0.01381 2.97208 R36 2.06501 0.00003 0.00000 0.00106 0.00106 2.06607 R37 2.70704 -0.00002 0.00000 -0.00495 -0.00495 2.70209 R38 2.05477 -0.00003 0.00000 -0.00268 -0.00268 2.05209 R39 2.70665 -0.00010 0.00000 0.00019 0.00019 2.70684 R40 1.83544 -0.00015 0.00000 -0.00212 -0.00212 1.83332 R41 1.84146 -0.00002 0.00000 0.00019 0.00019 1.84165 R42 2.52776 0.00006 0.00000 -0.00446 -0.00446 2.52330 R43 2.29317 0.00001 0.00000 0.00050 0.00050 2.29367 R44 2.72118 0.00001 0.00000 0.00067 0.00067 2.72184 R45 2.06506 0.00001 0.00000 0.00110 0.00110 2.06616 R46 2.05941 0.00002 0.00000 0.00073 0.00073 2.06014 R47 2.06496 0.00001 0.00000 0.00100 0.00100 2.06596 R48 2.90512 -0.00005 0.00000 -0.00164 -0.00162 2.90350 R49 2.07382 0.00001 0.00000 -0.00155 -0.00155 2.07227 R50 2.70707 -0.00019 0.00000 -0.00853 -0.00857 2.69850 R51 2.87451 0.00004 0.00000 0.00715 0.00715 2.88166 R52 2.93509 -0.00009 0.00000 -0.01925 -0.01923 2.91586 R53 2.06468 -0.00001 0.00000 0.00202 0.00202 2.06670 R54 2.70145 -0.00018 0.00000 0.00093 0.00094 2.70239 R55 2.65708 -0.00004 0.00000 -0.00307 -0.00307 2.65401 R56 2.89963 0.00013 0.00000 -0.00156 -0.00158 2.89805 R57 2.07468 0.00001 0.00000 0.00007 0.00007 2.07475 R58 2.67318 0.00011 0.00000 0.00410 0.00410 2.67728 R59 2.95753 0.00002 0.00000 0.00592 0.00594 2.96346 R60 2.06446 0.00000 0.00000 0.00796 0.00796 2.07241 R61 2.69104 0.00044 0.00000 -0.00582 -0.00582 2.68521 R62 2.06515 -0.00003 0.00000 -0.00028 -0.00028 2.06487 R63 2.69992 -0.00004 0.00000 -0.00334 -0.00334 2.69658 R64 1.84063 -0.00004 0.00000 -0.00033 -0.00033 1.84031 R65 1.83324 -0.00025 0.00000 0.00501 0.00501 1.83824 R66 2.54008 -0.00007 0.00000 0.00012 0.00012 2.54020 R67 2.28773 0.00008 0.00000 0.00207 0.00207 2.28980 R68 2.72677 -0.00002 0.00000 0.00040 0.00040 2.72716 R69 2.06445 0.00002 0.00000 0.00145 0.00145 2.06590 R70 2.06434 0.00002 0.00000 0.00119 0.00119 2.06553 R71 2.05903 0.00001 0.00000 0.00181 0.00181 2.06085 R72 2.92523 -0.00002 0.00000 0.01091 0.01089 2.93612 R73 2.07141 0.00001 0.00000 0.00082 0.00082 2.07222 R74 2.70371 0.00002 0.00000 0.00198 0.00196 2.70567 R75 2.92249 0.00000 0.00000 0.00213 0.00213 2.92462 R76 2.91643 0.00002 0.00000 0.01047 0.01044 2.92687 R77 2.07156 0.00002 0.00000 -0.00142 -0.00142 2.07014 R78 2.75528 0.00003 0.00000 0.00084 0.00091 2.75619 R79 2.59429 -0.00008 0.00000 -0.00339 -0.00339 2.59090 R80 2.90773 -0.00004 0.00000 -0.00085 -0.00089 2.90684 R81 2.07594 0.00005 0.00000 -0.00048 -0.00048 2.07546 R82 2.69059 -0.00007 0.00000 -0.00015 -0.00015 2.69044 R83 2.90097 0.00000 0.00000 0.00097 0.00101 2.90199 R84 2.07149 0.00003 0.00000 -0.00216 -0.00216 2.06933 R85 2.67348 -0.00007 0.00000 0.00008 0.00008 2.67356 R86 2.07121 0.00000 0.00000 0.00042 0.00042 2.07163 R87 1.84413 -0.00005 0.00000 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3.10349 0.00000 0.00000 -0.00258 -0.00253 3.10096 D181 0.01471 -0.00001 0.00000 0.01089 0.01083 0.02555 D182 -1.05957 -0.00001 0.00000 0.00347 0.00347 -1.05610 D183 1.04711 -0.00001 0.00000 0.00247 0.00246 1.04958 D184 3.13372 -0.00003 0.00000 0.00106 0.00106 3.13478 D185 -2.57169 -0.00002 0.00000 -0.03073 -0.03078 -2.60248 D186 1.59311 0.00002 0.00000 -0.02172 -0.02177 1.57134 D187 -0.49343 0.00000 0.00000 -0.02781 -0.02786 -0.52129 D188 1.69064 -0.00002 0.00000 -0.02375 -0.02373 1.66690 D189 -0.42775 0.00001 0.00000 -0.01474 -0.01472 -0.44247 D190 -2.51428 -0.00001 0.00000 -0.02083 -0.02081 -2.53509 D191 -0.51406 0.00000 0.00000 -0.02779 -0.02779 -0.54185 D192 -2.63245 0.00003 0.00000 -0.01878 -0.01877 -2.65122 D193 1.56421 0.00001 0.00000 -0.02487 -0.02486 1.53934 D194 -0.68269 0.00001 0.00000 0.01458 0.01450 -0.66819 D195 -2.73499 0.00000 0.00000 0.01108 0.01105 -2.72394 D196 1.54966 -0.00002 0.00000 0.02609 0.02602 1.57568 D197 2.45825 -0.00001 0.00000 -0.04064 -0.04066 2.41759 D198 -0.71142 0.00000 0.00000 -0.02728 -0.02730 -0.73872 D199 -1.75442 0.00000 0.00000 -0.02898 -0.02902 -1.78345 D200 1.35909 0.00001 0.00000 -0.01562 -0.01566 1.34343 D201 0.22409 0.00002 0.00000 -0.04572 -0.04566 0.17842 D202 -2.94559 0.00002 0.00000 -0.03236 -0.03230 -2.97789 D203 1.60914 -0.00001 0.00000 -0.04831 -0.04841 1.56073 D204 -0.48745 0.00003 0.00000 -0.03046 -0.03049 -0.51794 D205 -2.56034 -0.00001 0.00000 -0.04298 -0.04301 -2.60335 D206 -0.45544 -0.00003 0.00000 -0.03654 -0.03660 -0.49205 D207 -2.55203 0.00000 0.00000 -0.01870 -0.01869 -2.57072 D208 1.65827 -0.00004 0.00000 -0.03121 -0.03121 1.62705 D209 -2.56023 0.00001 0.00000 -0.05736 -0.05744 -2.61766 D210 1.62637 0.00005 0.00000 -0.03952 -0.03952 1.58685 D211 -0.44652 0.00001 0.00000 -0.05203 -0.05204 -0.49856 D212 1.16947 0.00002 0.00000 0.00981 0.00967 1.17914 D213 -0.91978 0.00000 0.00000 0.01511 0.01498 -0.90480 D214 -2.95692 0.00003 0.00000 0.03946 0.03933 -2.91759 D215 0.57770 0.00002 0.00000 -0.05076 -0.05062 0.52708 D216 2.71129 0.00002 0.00000 -0.04822 -0.04832 2.66296 D217 -1.53771 -0.00001 0.00000 -0.06524 -0.06528 -1.60299 D218 -0.60960 0.00002 0.00000 0.03877 0.03878 -0.57082 D219 1.42300 0.00002 0.00000 0.04755 0.04751 1.47051 D220 -2.85149 0.00002 0.00000 0.05192 0.05190 -2.79959 D221 1.47985 0.00001 0.00000 0.02960 0.02958 1.50943 D222 -2.77073 0.00001 0.00000 0.03838 0.03831 -2.73242 D223 -0.76204 0.00000 0.00000 0.04275 0.04270 -0.71934 D224 -2.69154 -0.00003 0.00000 0.02929 0.02932 -2.66222 D225 -0.65893 -0.00003 0.00000 0.03806 0.03805 -0.62089 D226 1.34976 -0.00004 0.00000 0.04244 0.04244 1.39219 D227 -2.94715 -0.00001 0.00000 0.07455 0.07466 -2.87250 D228 -0.82152 -0.00001 0.00000 0.08426 0.08420 -0.73732 D229 1.28102 -0.00006 0.00000 0.06874 0.06869 1.34971 D230 -1.01436 0.00000 0.00000 -0.02210 -0.02207 -1.03643 D231 1.07334 0.00001 0.00000 -0.01401 -0.01408 1.05925 D232 -3.12794 0.00004 0.00000 -0.00009 -0.00015 -3.12809 D233 -3.04418 -0.00002 0.00000 -0.02467 -0.02462 -3.06879 D234 -0.95648 -0.00001 0.00000 -0.01659 -0.01662 -0.97310 D235 1.12543 0.00002 0.00000 -0.00267 -0.00270 1.12274 D236 1.19727 -0.00005 0.00000 -0.04418 -0.04417 1.15310 D237 -2.99822 -0.00005 0.00000 -0.03610 -0.03617 -3.03440 D238 -0.91631 -0.00001 0.00000 -0.02218 -0.02225 -0.93855 D239 1.10245 -0.00002 0.00000 0.01880 0.01881 1.12126 D240 -1.10576 0.00001 0.00000 0.03263 0.03267 -1.07309 D241 3.12254 -0.00001 0.00000 0.01511 0.01506 3.13760 D242 -0.01348 0.00001 0.00000 -0.01047 -0.01049 -0.02397 D243 -3.12727 0.00000 0.00000 -0.02377 -0.02376 3.13216 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.742721 0.001800 NO RMS Displacement 0.163905 0.001200 NO Predicted change in Energy=-2.351328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:22:02 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 -7.569466 0.013226 0.884159 2 6 0 -5.931702 0.084415 -0.841563 3 6 0 -6.626385 1.350582 -1.358768 4 6 0 -8.144642 1.164515 -1.234738 5 6 0 -8.489816 0.614023 0.116588 6 1 0 -6.381733 1.436443 -2.427763 7 1 0 -8.608338 2.152808 -1.362216 8 1 0 -9.490437 0.733620 0.518634 9 1 0 -6.291311 -0.757917 -1.447697 10 8 0 -6.259131 -0.163692 0.523368 11 8 0 -4.517703 0.114352 -1.012996 12 8 0 -6.264434 2.500433 -0.635192 13 1 0 -5.372590 2.734865 -0.961011 14 8 0 -8.533303 0.287059 -2.303582 15 1 0 -9.407776 -0.071444 -2.085582 16 6 0 -7.915444 -0.447542 2.275746 17 8 0 -7.245717 -1.485835 2.801131 18 8 0 -8.746363 0.135659 2.936520 19 6 0 -6.623359 -2.495259 1.984592 20 1 0 -6.626786 -3.397327 2.602255 21 1 0 -7.193374 -2.682460 1.070160 22 1 0 -5.604424 -2.213132 1.724923 23 6 0 -2.313344 -0.321705 -0.143082 24 6 0 -0.899837 1.489219 -0.616055 25 6 0 -1.803398 2.264529 0.371959 26 6 0 -3.267242 2.015526 0.011782 27 6 0 -3.618519 0.483055 0.052984 28 1 0 -1.769759 -0.375499 0.810028 29 1 0 -1.593325 3.337759 0.260383 30 1 0 -3.891575 2.553251 0.730392 31 1 0 -4.065643 0.227897 1.009119 32 1 0 -0.671754 2.087658 -1.502161 33 8 0 -1.500015 0.322069 -1.115904 34 8 0 0.310200 1.191535 0.065887 35 8 0 -1.649305 1.832184 1.715838 36 1 0 -0.694970 1.836118 1.890243 37 8 0 -3.492091 2.589038 -1.278602 38 1 0 -3.580686 1.826985 -1.879595 39 6 0 -2.570802 -1.759454 -0.559175 40 8 0 -1.955346 -2.094744 -1.695728 41 8 0 -3.269028 -2.503247 0.098442 42 6 0 -2.149140 -3.457071 -2.121269 43 1 0 -3.210537 -3.657643 -2.290554 44 1 0 -1.585995 -3.549310 -3.050164 45 1 0 -1.767031 -4.148633 -1.365652 46 6 0 2.673548 1.014809 -0.394442 47 6 0 3.492053 -1.007066 0.541510 48 6 0 2.533400 -1.713043 -0.440048 49 6 0 1.157242 -1.037627 -0.396784 50 6 0 1.269830 0.489910 -0.733233 51 1 0 3.328694 0.759415 -1.235921 52 1 0 2.426776 -2.751553 -0.100147 53 1 0 0.493092 -1.524892 -1.120781 54 1 0 1.057572 0.667490 -1.790287 55 1 0 3.447975 -1.489163 1.522179 56 8 0 3.150493 0.360627 0.781872 57 8 0 4.778604 -1.093883 -0.014995 58 8 0 3.022284 -1.671732 -1.769140 59 1 0 3.860122 -2.168121 -1.771850 60 8 0 0.638429 -1.234855 0.911284 61 1 0 0.530648 -0.351180 1.303403 62 6 0 2.701032 2.533780 -0.262844 63 8 0 3.484749 2.972570 0.737240 64 8 0 2.124177 3.265549 -1.037438 65 6 0 3.575692 4.407825 0.857482 66 1 0 3.991742 4.839626 -0.056631 67 1 0 2.587156 4.837610 1.038594 68 1 0 4.233661 4.588916 1.708123 69 6 0 7.038978 -1.985675 0.105462 70 6 0 7.449102 0.236709 -0.752223 71 6 0 6.815890 0.954636 0.465358 72 6 0 6.338746 -0.043425 1.534172 73 6 0 5.855742 -1.348899 0.885548 74 1 0 7.581648 -2.655073 0.783614 75 1 0 5.944289 1.523846 0.115294 76 1 0 7.208972 -0.283261 2.154094 77 1 0 5.508180 -2.038727 1.663445 78 1 0 6.680463 0.007538 -1.498367 79 8 0 8.020758 -1.031045 -0.312601 80 8 0 8.424839 0.957487 -1.391115 81 1 0 8.846845 1.517731 -0.713919 82 8 0 7.797919 1.830743 1.008522 83 1 0 7.495131 2.085717 1.893701 84 8 0 5.392373 0.568318 2.389605 85 1 0 4.609081 0.791655 1.845975 86 6 0 6.598490 -2.851646 -1.099220 87 8 0 7.368955 -2.674004 -2.183078 88 8 0 5.667476 -3.624221 -1.073138 89 1 0 8.042234 -1.994398 -1.951880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1341843 0.0224521 0.0211946 Leave Link 202 at Sat Mar 29 12:22:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7768.4472166813 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:22:02 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 9.95D-04 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 717 717 732 745 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:22:05 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:22:05 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.011173 -0.008739 0.003277 Rot= 1.000000 0.000165 0.000011 0.000649 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85360681101 Leave Link 401 at Sat Mar 29 12:22:11 2014, MaxMem= 1048576000 cpu: 45.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.88352434116 DIIS: error= 3.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.88352434116 IErMin= 1 ErrMin= 3.20D-03 ErrMax= 3.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-02 BMatP= 4.62D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.340 Goal= None Shift= 0.000 GapD= 1.340 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.22D-04 MaxDP=2.54D-02 OVMax= 2.63D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.22D-04 CP: 9.99D-01 E= -2856.96173150853 Delta-E= -0.078207167373 Rises=F Damp=F DIIS: error= 7.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96173150853 IErMin= 2 ErrMin= 7.86D-04 ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 4.62D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 Coeff-Com: -0.298D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.296D-01 0.103D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.51D-02 DE=-7.82D-02 OVMax= 1.67D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.07D-04 CP: 9.99D-01 1.05D+00 E= -2856.95989398876 Delta-E= 0.001837519769 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96173150853 IErMin= 2 ErrMin= 7.86D-04 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-03 BMatP= 1.41D-03 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: -0.472D-01 0.689D+00 0.358D+00 Coeff-En: 0.000D+00 0.693D+00 0.307D+00 Coeff: -0.899D-02 0.692D+00 0.317D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=1.12D-02 DE= 1.84D-03 OVMax= 1.38D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.46D-05 CP: 9.99D-01 1.07D+00 4.49D-01 E= -2856.96318937733 Delta-E= -0.003295388569 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96318937733 IErMin= 4 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.211D-01 0.250D+00 0.133D+00 0.638D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D-01 0.250D+00 0.133D+00 0.638D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.09D-03 DE=-3.30D-03 OVMax= 1.41D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 9.99D-01 1.07D+00 4.32D-01 7.71D-01 E= -2856.96321544297 Delta-E= -0.000026065638 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96321544297 IErMin= 5 ErrMin= 7.53D-05 ErrMax= 7.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 4.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-02 0.638D-01 0.352D-01 0.387D+00 0.520D+00 Coeff: -0.667D-02 0.638D-01 0.352D-01 0.387D+00 0.520D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=4.56D-04 DE=-2.61D-05 OVMax= 5.91D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96313667419 Delta-E= 0.000078768784 Rises=F Damp=F DIIS: error= 7.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96313667419 IErMin= 1 ErrMin= 7.97D-05 ErrMax= 7.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-06 BMatP= 7.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=4.56D-04 DE= 7.88D-05 OVMax= 4.83D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -2856.96314167992 Delta-E= -0.000005005732 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96314167992 IErMin= 2 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-06 BMatP= 7.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D+00 0.690D+00 Coeff: 0.310D+00 0.690D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=3.39D-04 DE=-5.01D-06 OVMax= 6.81D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.62D-06 CP: 1.00D+00 9.92D-01 E= -2856.96314119468 Delta-E= 0.000000485239 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96314167992 IErMin= 2 ErrMin= 3.11D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 2.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.953D-02 0.522D+00 0.468D+00 Coeff: 0.953D-02 0.522D+00 0.468D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=1.85D-04 DE= 4.85D-07 OVMax= 4.12D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.54D-07 CP: 1.00D+00 1.00D+00 4.76D-01 E= -2856.96314382288 Delta-E= -0.000002628198 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96314382288 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 2.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.317D+00 0.304D+00 0.382D+00 Coeff: -0.381D-02 0.317D+00 0.304D+00 0.382D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=3.83D-05 DE=-2.63D-06 OVMax= 7.23D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.01D+00 4.91D-01 4.45D-01 E= -2856.96314392797 Delta-E= -0.000000105088 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96314392797 IErMin= 5 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.137D+00 0.134D+00 0.203D+00 0.529D+00 Coeff: -0.260D-02 0.137D+00 0.134D+00 0.203D+00 0.529D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.70D-08 MaxDP=5.52D-06 DE=-1.05D-07 OVMax= 1.01D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.62D-08 CP: 1.00D+00 1.01D+00 4.90D-01 4.52D-01 6.96D-01 E= -2856.96314393033 Delta-E= -0.000000002359 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96314393033 IErMin= 6 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 3.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.468D-01 0.461D-01 0.756D-01 0.268D+00 0.564D+00 Coeff: -0.102D-02 0.468D-01 0.461D-01 0.756D-01 0.268D+00 0.564D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.26D-06 DE=-2.36D-09 OVMax= 5.62D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 1.01D+00 4.90D-01 4.54D-01 7.23D-01 CP: 8.39D-01 E= -2856.96314393018 Delta-E= 0.000000000142 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96314393033 IErMin= 7 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.352D-02 0.378D-02 0.883D-02 0.681D-01 0.334D+00 Coeff-Com: 0.581D+00 Coeff: -0.153D-03 0.352D-02 0.378D-02 0.883D-02 0.681D-01 0.334D+00 Coeff: 0.581D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.64D-09 MaxDP=1.04D-06 DE= 1.42D-10 OVMax= 3.04D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.59D-09 CP: 1.00D+00 1.01D+00 4.90D-01 4.55D-01 7.35D-01 CP: 8.86D-01 6.97D-01 E= -2856.96314393067 Delta-E= -0.000000000487 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96314393067 IErMin= 8 ErrMin= 5.98D-08 ErrMax= 5.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-12 BMatP= 4.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-04-0.443D-02-0.416D-02-0.516D-02 0.549D-02 0.132D+00 Coeff-Com: 0.366D+00 0.510D+00 Coeff: 0.488D-04-0.443D-02-0.416D-02-0.516D-02 0.549D-02 0.132D+00 Coeff: 0.366D+00 0.510D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.49D-09 MaxDP=3.31D-07 DE=-4.87D-10 OVMax= 8.13D-07 SCF Done: E(RB3LYP) = -2856.96314393 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0086 KE= 2.832526693670D+03 PE=-2.222896145046D+04 EE= 8.771024396181D+03 Leave Link 502 at Sat Mar 29 12:25:41 2014, MaxMem= 1048576000 cpu: 1676.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:25:42 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:25:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:26:38 2014, MaxMem= 1048576000 cpu: 450.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.92277938D+00 3.47853386D-01-3.13356308D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165298 0.002753906 -0.001096132 2 6 -0.000886126 0.001392476 -0.001811910 3 6 -0.002764042 -0.002058374 -0.001867506 4 6 0.000952163 0.000365975 -0.000990828 5 6 -0.000040108 -0.000163492 -0.000237577 6 1 -0.000417308 0.000460736 -0.000129081 7 1 0.000197834 -0.000094211 -0.000067832 8 1 0.000371856 -0.000165778 0.000105107 9 1 0.002567595 -0.000908234 0.001182485 10 8 0.002783511 -0.001429300 0.001430225 11 8 0.000352668 0.001789346 0.002071945 12 8 0.003741389 0.000963140 -0.001730074 13 1 0.000816247 0.005154353 0.002080350 14 8 0.000047899 -0.000032442 -0.000376884 15 1 -0.000158380 -0.000191305 -0.000196038 16 6 0.002002436 0.004317498 0.001269848 17 8 -0.000327368 -0.003706190 0.001370561 18 8 -0.000068154 -0.001505305 -0.001807815 19 6 0.001208885 -0.001471071 0.001346761 20 1 0.000443641 0.000748144 -0.000955102 21 1 -0.000770122 0.000311454 -0.000048270 22 1 0.001599341 -0.001134932 -0.000204855 23 6 -0.001811358 -0.005078729 0.001090300 24 6 0.002587243 0.001483414 -0.001741200 25 6 -0.000781925 -0.002154325 0.000093541 26 6 -0.000812260 0.000313067 0.001891840 27 6 -0.001452028 -0.000188459 0.000020288 28 1 -0.004602872 0.000119641 -0.001972068 29 1 0.000502486 -0.000539497 0.001700884 30 1 -0.001029488 -0.000752346 -0.000350932 31 1 -0.000122065 -0.000059504 0.001914402 32 1 0.000084191 0.001740954 0.000877852 33 8 -0.001375238 0.004719022 -0.001750348 34 8 0.000357202 0.005702352 0.001799113 35 8 0.003608324 0.002444462 -0.000287037 36 1 0.000829982 0.000232711 0.001887682 37 8 -0.006830955 -0.005592235 -0.001951977 38 1 0.000368956 0.001192585 -0.002960458 39 6 -0.008153845 0.000410961 0.003276132 40 8 0.001010062 -0.003604173 -0.001816399 41 8 0.001254030 -0.000299002 -0.000426500 42 6 0.000107952 -0.000356573 -0.000338674 43 1 0.000358971 0.000339587 0.000318465 44 1 -0.000160461 -0.000251143 0.000230155 45 1 -0.000306726 0.000116277 -0.000253303 46 6 -0.001532952 -0.001880111 -0.002033650 47 6 -0.000342866 -0.001532558 0.000559741 48 6 -0.000670380 0.000036630 -0.004503959 49 6 0.005011429 -0.001210763 -0.004514389 50 6 -0.002501730 -0.002912477 0.000118077 51 1 0.000815323 0.000565278 -0.001089272 52 1 -0.001003827 0.000010828 0.000212687 53 1 0.001431529 0.002511201 0.001362248 54 1 0.001282240 -0.000864981 0.000211481 55 1 0.001302962 0.002724909 0.000159855 56 8 -0.000487262 0.000485434 0.002028601 57 8 0.003248124 -0.001874964 0.000593111 58 8 -0.004194210 0.000330306 -0.000744965 59 1 -0.000384886 0.000550529 -0.000077388 60 8 -0.000543001 -0.000715832 0.002833879 61 1 -0.001192353 -0.002082888 -0.001064175 62 6 0.001424345 0.003150471 -0.000657279 63 8 -0.000419689 -0.002709670 0.000713679 64 8 -0.001161813 -0.002935232 -0.000363471 65 6 0.000334613 0.000649422 0.000170098 66 1 -0.000122217 -0.000266613 0.000485627 67 1 0.000184706 -0.000457348 -0.000229827 68 1 -0.000178087 -0.000715887 -0.000566198 69 6 0.000411009 0.000433159 0.001209473 70 6 -0.005031958 -0.002532792 0.000161504 71 6 0.002504355 -0.001107286 -0.004034275 72 6 0.000998998 0.000831072 -0.000686519 73 6 0.002099020 0.000181941 0.001415090 74 1 -0.001589518 0.000188885 0.001042060 75 1 0.000916779 0.001443659 -0.000692583 76 1 0.000279124 -0.000821870 0.001035951 77 1 0.001482165 -0.000924182 -0.000323511 78 1 -0.002345693 -0.000278224 0.001138600 79 8 0.000280839 0.001803840 0.000505122 80 8 0.001365164 0.003424202 0.003524534 81 1 0.001801558 -0.000385450 0.000785223 82 8 0.000519653 -0.000620179 -0.003141796 83 1 -0.000686881 0.001358065 0.000554036 84 8 0.003711816 -0.003232716 0.001445453 85 1 -0.001109288 0.002041186 0.001566017 86 6 -0.000008946 0.003830408 -0.002345656 87 8 -0.001595193 -0.001162408 0.000144051 88 8 0.000382795 0.000920629 0.001057068 89 1 -0.000135127 -0.001583064 0.001446513 ------------------------------------------------------------------- Cartesian Forces: Max 0.008153845 RMS 0.001875060 Leave Link 716 at Sat Mar 29 12:26:38 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 0.014240585 RMS 0.002630607 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 = .26306D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 30 31 32 33 36 37 38 39 35 ITU= 0 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95032. Iteration 1 RMS(Cart)= 0.16371913 RMS(Int)= 0.00254060 Iteration 2 RMS(Cart)= 0.00736045 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 ITry= 1 IFail=0 DXMaxC= 7.66D-01 DCOld= 1.00D+10 DXMaxT= 2.95D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53334 0.00178 0.00044 0.00000 0.00044 2.53378 R2 2.58999 -0.00471 -0.00808 0.00000 -0.00808 2.58191 R3 2.84623 0.00071 0.00019 0.00000 0.00019 2.84642 R4 2.89891 0.00183 0.00733 0.00000 0.00733 2.90623 R5 2.07547 -0.00080 -0.00277 0.00000 -0.00277 2.07270 R6 2.69364 -0.00278 -0.00078 0.00000 -0.00077 2.69287 R7 2.69223 -0.01179 -0.01637 0.00000 -0.01637 2.67586 R8 2.90004 -0.00102 0.00075 0.00000 0.00075 2.90079 R9 2.07868 0.00007 -0.00103 0.00000 -0.00103 2.07765 R10 2.65688 0.00635 0.00497 0.00000 0.00497 2.66185 R11 2.83350 0.00258 0.00673 0.00000 0.00673 2.84022 R12 2.07697 -0.00016 -0.00124 0.00000 -0.00124 2.07573 R13 2.71451 0.00059 0.00104 0.00000 0.00104 2.71556 R14 2.05032 -0.00032 -0.00063 0.00000 -0.00063 2.04968 R15 2.72592 -0.00826 -0.01134 0.00000 -0.01134 2.71458 R16 1.84817 0.00129 0.00306 0.00000 0.00306 1.85123 R17 1.83289 0.00017 0.00036 0.00000 0.00036 1.83325 R18 2.53717 0.00572 0.00946 0.00000 0.00946 2.54663 R19 2.28897 -0.00166 -0.00170 0.00000 -0.00170 2.28727 R20 2.72081 0.00207 0.00468 0.00000 0.00468 2.72550 R21 2.06599 -0.00116 -0.00245 0.00000 -0.00245 2.06353 R22 2.06677 0.00039 -0.00023 0.00000 -0.00023 2.06654 R23 2.05733 0.00125 0.00219 0.00000 0.00219 2.05952 R24 2.92118 -0.00663 -0.01346 0.00000 -0.01346 2.90772 R25 2.07594 -0.00399 -0.00983 0.00000 -0.00983 2.06612 R26 2.68735 0.00786 0.01503 0.00000 0.01503 2.70239 R27 2.86998 0.00418 0.00431 0.00000 0.00431 2.87429 R28 2.92371 0.00171 0.00295 0.00000 0.00295 2.92666 R29 2.06606 0.00026 0.00019 0.00000 0.00019 2.06626 R30 2.65391 0.00714 0.00999 0.00000 0.00999 2.66389 R31 2.68438 0.00468 -0.00116 0.00000 -0.00116 2.68322 R32 2.88737 0.00560 0.01033 0.00000 0.01033 2.89770 R33 2.07733 -0.00060 -0.00156 0.00000 -0.00156 2.07576 R34 2.68360 0.00118 0.00102 0.00000 0.00102 2.68462 R35 2.97208 -0.00671 -0.01362 0.00000 -0.01362 2.95845 R36 2.06607 -0.00001 -0.00192 0.00000 -0.00192 2.06415 R37 2.70209 0.00369 0.00368 0.00000 0.00368 2.70576 R38 2.05209 0.00175 0.00243 0.00000 0.00243 2.05451 R39 2.70684 0.00600 0.00097 0.00000 0.00097 2.70781 R40 1.83332 0.00116 0.00292 0.00000 0.00292 1.83624 R41 1.84165 0.00086 -0.00090 0.00000 -0.00090 1.84075 R42 2.52330 0.00298 0.00267 0.00000 0.00267 2.52597 R43 2.29367 -0.00077 -0.00038 0.00000 -0.00038 2.29329 R44 2.72184 0.00016 -0.00115 0.00000 -0.00115 2.72069 R45 2.06616 -0.00046 -0.00117 0.00000 -0.00117 2.06499 R46 2.06014 -0.00026 -0.00095 0.00000 -0.00095 2.05918 R47 2.06596 -0.00035 -0.00118 0.00000 -0.00118 2.06478 R48 2.90350 0.00013 0.00003 0.00000 0.00003 2.90353 R49 2.07227 0.00119 0.00173 0.00000 0.00173 2.07400 R50 2.69850 0.00189 0.00917 0.00000 0.00917 2.70767 R51 2.88166 -0.00331 -0.00729 0.00000 -0.00729 2.87437 R52 2.91586 0.00842 0.01830 0.00000 0.01830 2.93416 R53 2.06670 -0.00111 -0.00222 0.00000 -0.00222 2.06448 R54 2.70239 -0.00133 -0.00165 0.00000 -0.00165 2.70074 R55 2.65401 0.00421 0.00367 0.00000 0.00367 2.65767 R56 2.89805 -0.00112 0.00128 0.00000 0.00128 2.89933 R57 2.07475 0.00015 -0.00031 0.00000 -0.00031 2.07444 R58 2.67728 -0.00079 -0.00451 0.00000 -0.00451 2.67278 R59 2.96346 -0.00107 -0.00596 0.00000 -0.00596 2.95751 R60 2.07241 -0.00288 -0.00744 0.00000 -0.00744 2.06498 R61 2.68521 0.00265 0.00492 0.00000 0.00492 2.69013 R62 2.06487 -0.00059 0.00002 0.00000 0.00002 2.06489 R63 2.69658 0.00620 0.00094 0.00000 0.00094 2.69752 R64 1.84031 -0.00061 0.00056 0.00000 0.00056 1.84086 R65 1.83824 -0.00219 -0.00444 0.00000 -0.00444 1.83380 R66 2.54020 -0.00085 0.00050 0.00000 0.00050 2.54070 R67 2.28980 -0.00099 -0.00232 0.00000 -0.00232 2.28748 R68 2.72716 -0.00078 0.00055 0.00000 0.00055 2.72771 R69 2.06590 -0.00055 -0.00179 0.00000 -0.00179 2.06412 R70 2.06553 -0.00039 -0.00143 0.00000 -0.00143 2.06411 R71 2.06085 -0.00067 -0.00212 0.00000 -0.00212 2.05873 R72 2.93612 -0.00498 -0.00932 0.00000 -0.00932 2.92680 R73 2.07222 -0.00026 -0.00081 0.00000 -0.00081 2.07142 R74 2.70567 -0.00084 -0.00257 0.00000 -0.00257 2.70310 R75 2.92462 -0.00097 -0.00150 0.00000 -0.00150 2.92312 R76 2.92687 -0.00679 -0.00689 0.00000 -0.00689 2.91998 R77 2.07014 0.00093 0.00068 0.00000 0.00068 2.07082 R78 2.75619 -0.00143 -0.00130 0.00000 -0.00131 2.75488 R79 2.59090 0.00184 0.00370 0.00000 0.00370 2.59460 R80 2.90684 0.00341 -0.00088 0.00000 -0.00088 2.90596 R81 2.07546 0.00024 -0.00105 0.00000 -0.00105 2.07441 R82 2.69044 -0.00065 0.00331 0.00000 0.00331 2.69374 R83 2.90199 0.00381 -0.00058 0.00000 -0.00058 2.90141 R84 2.06933 0.00099 0.00158 0.00000 0.00158 2.07092 R85 2.67356 -0.00043 0.00123 0.00000 0.00123 2.67478 R86 2.07163 -0.00012 -0.00036 0.00000 -0.00036 2.07127 R87 1.84242 0.00110 0.00275 0.00000 0.00275 1.84517 R88 1.83238 0.00108 0.00285 0.00000 0.00285 1.83523 R89 1.85054 0.00048 0.00014 0.00000 0.00014 1.85069 R90 2.53528 -0.00265 -0.00375 0.00000 -0.00375 2.53153 R91 2.28676 -0.00086 -0.00071 0.00000 -0.00071 2.28604 R92 1.85984 -0.00085 -0.00173 0.00000 -0.00173 1.85811 A1 2.16940 0.00003 -0.00247 0.00000 -0.00247 2.16693 A2 2.10413 0.00440 0.01404 0.00000 0.01405 2.11818 A3 2.00793 -0.00434 -0.01035 0.00000 -0.01034 1.99759 A4 1.87411 0.00130 0.01482 0.00000 0.01483 1.88893 A5 1.94173 0.00356 0.01003 0.00000 0.01003 1.95177 A6 1.97310 0.00318 0.01264 0.00000 0.01264 1.98574 A7 1.89628 -0.00003 -0.00459 0.00000 -0.00458 1.89170 A8 1.84905 -0.00038 -0.00331 0.00000 -0.00330 1.84576 A9 1.92503 -0.00766 -0.03008 0.00000 -0.03008 1.89495 A10 1.89726 -0.00328 -0.00686 0.00000 -0.00686 1.89040 A11 1.86645 0.00139 0.00381 0.00000 0.00382 1.87026 A12 1.96593 0.00168 0.00886 0.00000 0.00885 1.97479 A13 1.88393 0.00080 -0.00358 0.00000 -0.00359 1.88035 A14 1.88836 0.00046 -0.00056 0.00000 -0.00056 1.88780 A15 1.95957 -0.00118 -0.00242 0.00000 -0.00241 1.95715 A16 1.92314 -0.00056 0.00623 0.00000 0.00623 1.92937 A17 1.87443 -0.00036 -0.00043 0.00000 -0.00043 1.87400 A18 1.85626 0.00048 -0.00293 0.00000 -0.00293 1.85334 A19 1.91509 0.00066 -0.00052 0.00000 -0.00052 1.91458 A20 1.96496 -0.00012 -0.00227 0.00000 -0.00227 1.96269 A21 1.92710 -0.00013 0.00002 0.00000 0.00002 1.92712 A22 2.12058 0.00042 0.00304 0.00000 0.00304 2.12362 A23 2.06052 -0.00045 -0.00231 0.00000 -0.00231 2.05821 A24 2.10110 0.00006 -0.00029 0.00000 -0.00029 2.10080 A25 2.03669 -0.00140 -0.00089 0.00000 -0.00089 2.03579 A26 2.13546 -0.01424 -0.02459 0.00000 -0.02459 2.11087 A27 1.83314 0.00988 0.03382 0.00000 0.03382 1.86696 A28 1.87809 0.00049 0.00278 0.00000 0.00278 1.88088 A29 2.07549 0.00184 0.00429 0.00000 0.00430 2.07979 A30 2.11100 -0.00134 -0.00231 0.00000 -0.00231 2.10869 A31 2.09562 -0.00041 -0.00115 0.00000 -0.00114 2.09448 A32 2.13634 0.00310 0.00943 0.00000 0.00943 2.14577 A33 1.83042 0.00043 0.00116 0.00000 0.00116 1.83157 A34 1.94861 -0.00144 -0.00515 0.00000 -0.00515 1.94346 A35 1.93708 0.00210 0.00882 0.00000 0.00882 1.94590 A36 1.90658 -0.00009 -0.00078 0.00000 -0.00078 1.90580 A37 1.92998 -0.00121 -0.00683 0.00000 -0.00683 1.92314 A38 1.90999 0.00016 0.00240 0.00000 0.00240 1.91239 A39 1.91053 -0.00070 -0.01815 0.00000 -0.01814 1.89239 A40 1.91132 -0.00372 -0.00246 0.00000 -0.00246 1.90886 A41 1.96542 -0.00465 -0.01692 0.00000 -0.01692 1.94851 A42 1.90994 0.00032 0.00902 0.00000 0.00903 1.91897 A43 1.84963 0.00042 -0.00119 0.00000 -0.00116 1.84846 A44 1.91569 0.00857 0.02948 0.00000 0.02948 1.94516 A45 1.94455 -0.00088 -0.00768 0.00000 -0.00768 1.93687 A46 1.97596 -0.00342 -0.00358 0.00000 -0.00358 1.97239 A47 1.87122 -0.00335 -0.01227 0.00000 -0.01227 1.85895 A48 1.82925 0.00057 0.00315 0.00000 0.00315 1.83240 A49 1.90296 -0.00049 0.00040 0.00000 0.00041 1.90337 A50 1.93986 0.00786 0.02053 0.00000 0.02052 1.96039 A51 1.90426 -0.00042 0.00684 0.00000 0.00684 1.91110 A52 1.88896 0.00006 -0.00034 0.00000 -0.00034 1.88862 A53 1.96968 -0.00021 -0.00512 0.00000 -0.00512 1.96456 A54 1.89470 -0.00003 0.00256 0.00000 0.00256 1.89726 A55 1.85190 0.00247 0.01204 0.00000 0.01204 1.86395 A56 1.95255 -0.00182 -0.01521 0.00000 -0.01520 1.93735 A57 1.94615 0.00145 0.00260 0.00000 0.00260 1.94875 A58 1.88810 -0.00021 0.00797 0.00000 0.00797 1.89607 A59 1.87342 0.00478 0.02187 0.00000 0.02186 1.89528 A60 1.91184 -0.00003 -0.00304 0.00000 -0.00304 1.90880 A61 1.95988 -0.00593 -0.01671 0.00000 -0.01670 1.94317 A62 1.88188 0.00012 -0.01237 0.00000 -0.01236 1.86952 A63 1.87498 -0.00056 -0.01271 0.00000 -0.01272 1.86227 A64 1.94864 -0.00636 -0.01756 0.00000 -0.01756 1.93108 A65 1.91128 0.00338 0.01311 0.00000 0.01311 1.92439 A66 1.89164 0.00619 0.01709 0.00000 0.01709 1.90873 A67 1.91452 -0.00247 -0.00339 0.00000 -0.00339 1.91114 A68 1.92195 -0.00018 0.00316 0.00000 0.00316 1.92511 A69 1.95753 0.00478 0.01203 0.00000 0.01204 1.96957 A70 1.98833 0.01112 0.02308 0.00000 0.02308 2.01141 A71 1.85004 0.00283 0.00542 0.00000 0.00542 1.85546 A72 1.83090 0.00547 0.02612 0.00000 0.02612 1.85703 A73 1.97445 0.00510 0.01105 0.00000 0.01105 1.98550 A74 2.12846 -0.00175 -0.00610 0.00000 -0.00609 2.12237 A75 2.18028 -0.00336 -0.00539 0.00000 -0.00538 2.17489 A76 2.01193 -0.00097 -0.00232 0.00000 -0.00232 2.00960 A77 1.92822 -0.00067 -0.00228 0.00000 -0.00228 1.92594 A78 1.83616 0.00057 0.00306 0.00000 0.00306 1.83922 A79 1.92525 0.00019 0.00130 0.00000 0.00130 1.92655 A80 1.93266 0.00011 -0.00008 0.00000 -0.00008 1.93257 A81 1.90738 -0.00011 -0.00176 0.00000 -0.00176 1.90562 A82 1.93354 -0.00008 -0.00008 0.00000 -0.00008 1.93346 A83 1.87240 0.00112 0.00592 0.00000 0.00592 1.87832 A84 1.90739 0.00320 -0.00174 0.00000 -0.00173 1.90566 A85 1.95605 -0.00221 0.00722 0.00000 0.00721 1.96326 A86 1.90274 -0.00027 0.00417 0.00000 0.00417 1.90690 A87 1.86235 0.00015 -0.00312 0.00000 -0.00312 1.85924 A88 1.95975 -0.00191 -0.01169 0.00000 -0.01169 1.94806 A89 1.92164 0.00123 0.01262 0.00000 0.01262 1.93425 A90 1.97808 -0.00331 -0.01351 0.00000 -0.01350 1.96458 A91 1.86376 0.00493 0.01737 0.00000 0.01738 1.88113 A92 1.83512 0.00083 -0.00892 0.00000 -0.00892 1.82619 A93 1.94441 -0.00296 -0.01068 0.00000 -0.01067 1.93375 A94 1.92252 -0.00101 0.00207 0.00000 0.00206 1.92459 A95 1.91565 0.00180 -0.00322 0.00000 -0.00322 1.91243 A96 1.87148 -0.00107 0.00205 0.00000 0.00205 1.87353 A97 1.94877 0.00302 0.01292 0.00000 0.01292 1.96169 A98 1.89728 -0.00078 -0.00766 0.00000 -0.00766 1.88961 A99 1.89998 -0.00382 -0.01084 0.00000 -0.01085 1.88914 A100 1.93000 0.00085 0.00626 0.00000 0.00626 1.93626 A101 1.93748 -0.00090 -0.00145 0.00000 -0.00143 1.93604 A102 1.90618 0.00099 0.00204 0.00000 0.00204 1.90821 A103 1.86761 -0.00094 0.01519 0.00000 0.01519 1.88280 A104 1.91201 -0.00128 -0.00668 0.00000 -0.00668 1.90533 A105 1.93790 0.00300 0.01242 0.00000 0.01242 1.95032 A106 1.90175 -0.00087 -0.02184 0.00000 -0.02184 1.87990 A107 1.89833 -0.00438 -0.00982 0.00000 -0.00983 1.88851 A108 1.88529 0.00744 0.03243 0.00000 0.03243 1.91772 A109 1.90705 -0.00050 0.00655 0.00000 0.00656 1.91361 A110 1.92949 -0.00261 -0.01484 0.00000 -0.01483 1.91467 A111 1.91268 0.00096 -0.00892 0.00000 -0.00891 1.90377 A112 1.93040 -0.00089 -0.00529 0.00000 -0.00527 1.92513 A113 1.96001 -0.00277 -0.01123 0.00000 -0.01122 1.94878 A114 2.04032 0.01054 0.00776 0.00000 0.00776 2.04808 A115 1.85941 0.00025 -0.00048 0.00000 -0.00048 1.85894 A116 1.86026 0.00071 0.00809 0.00000 0.00809 1.86836 A117 1.98217 -0.00423 -0.01059 0.00000 -0.01059 1.97158 A118 2.13864 -0.00122 -0.00111 0.00000 -0.00111 2.13753 A119 2.16039 0.00547 0.01208 0.00000 0.01208 2.17247 A120 2.00796 0.00107 0.00155 0.00000 0.00155 2.00951 A121 1.92531 0.00012 0.00004 0.00000 0.00004 1.92534 A122 1.92609 -0.00033 -0.00182 0.00000 -0.00182 1.92427 A123 1.84227 -0.00087 -0.00352 0.00000 -0.00352 1.83875 A124 1.90438 0.00024 0.00211 0.00000 0.00211 1.90649 A125 1.93586 0.00019 -0.00052 0.00000 -0.00052 1.93534 A126 1.92956 0.00061 0.00353 0.00000 0.00353 1.93309 A127 1.89290 -0.00055 -0.00738 0.00000 -0.00738 1.88551 A128 1.97745 0.00157 0.00046 0.00000 0.00047 1.97792 A129 1.98601 -0.00486 -0.00857 0.00000 -0.00858 1.97743 A130 1.82166 -0.00031 0.00860 0.00000 0.00860 1.83026 A131 1.85528 0.00207 0.00471 0.00000 0.00472 1.86000 A132 1.91873 0.00245 0.00363 0.00000 0.00363 1.92236 A133 1.92363 -0.00075 0.00175 0.00000 0.00175 1.92538 A134 1.90307 0.00095 0.00329 0.00000 0.00330 1.90637 A135 1.99720 -0.00458 -0.02378 0.00000 -0.02379 1.97341 A136 1.87389 0.00074 0.00795 0.00000 0.00795 1.88184 A137 1.86704 0.00378 0.01765 0.00000 0.01764 1.88469 A138 1.89492 0.00018 -0.00526 0.00000 -0.00525 1.88966 A139 1.95227 -0.00070 -0.00623 0.00000 -0.00622 1.94605 A140 1.89032 0.00024 0.00201 0.00000 0.00200 1.89232 A141 1.87880 -0.00178 -0.00265 0.00000 -0.00266 1.87615 A142 1.88765 0.00075 0.01826 0.00000 0.01826 1.90590 A143 1.92639 0.00245 -0.00147 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-3.12646 D233 -3.06879 0.00311 0.02645 0.00000 0.02644 -3.04235 D234 -0.97310 -0.00013 0.01915 0.00000 0.01915 -0.95395 D235 1.12274 -0.00172 0.00382 0.00000 0.00382 1.12656 D236 1.15310 0.00531 0.04709 0.00000 0.04709 1.20019 D237 -3.03440 0.00207 0.03979 0.00000 0.03979 -2.99460 D238 -0.93855 0.00048 0.02446 0.00000 0.02446 -0.91409 D239 1.12126 -0.00049 -0.02192 0.00000 -0.02192 1.09934 D240 -1.07309 -0.00159 -0.03707 0.00000 -0.03707 -1.11016 D241 3.13760 0.00018 -0.01824 0.00000 -0.01824 3.11936 D242 -0.02397 0.00105 0.00685 0.00000 0.00685 -0.01712 D243 3.13216 0.00165 0.02358 0.00000 0.02358 -3.12745 Item Value Threshold Converged? Maximum Force 0.014241 0.000450 NO RMS Force 0.002631 0.000300 NO Maximum Displacement 0.765913 0.001800 NO RMS Displacement 0.163878 0.001200 NO Predicted change in Energy=-1.626658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:26:39 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 -7.490205 0.106245 0.994079 2 6 0 -5.970505 0.148668 -0.831356 3 6 0 -6.665056 1.431046 -1.319494 4 6 0 -8.174705 1.280839 -1.085561 5 6 0 -8.443547 0.729344 0.286492 6 1 0 -6.499159 1.496923 -2.404355 7 1 0 -8.621789 2.279979 -1.177115 8 1 0 -9.416958 0.856832 0.747660 9 1 0 -6.370011 -0.697161 -1.404062 10 8 0 -6.212444 -0.091091 0.552340 11 8 0 -4.572057 0.136991 -1.053336 12 8 0 -6.229132 2.588066 -0.644655 13 1 0 -5.350921 2.819459 -1.011905 14 8 0 -8.657798 0.418038 -2.128248 15 1 0 -9.519275 0.070075 -1.849143 16 6 0 -7.752847 -0.398935 2.388583 17 8 0 -7.061013 -1.462420 2.842947 18 8 0 -8.556283 0.152207 3.106725 19 6 0 -6.488560 -2.457100 1.969417 20 1 0 -6.517715 -3.385841 2.543003 21 1 0 -7.083168 -2.577620 1.059583 22 1 0 -5.460572 -2.211186 1.703823 23 6 0 -2.399158 -0.385959 -0.212820 24 6 0 -0.919321 1.375127 -0.766297 25 6 0 -1.774287 2.207563 0.220932 26 6 0 -3.261800 1.992007 -0.082636 27 6 0 -3.654441 0.478632 -0.002251 28 1 0 -1.854149 -0.440167 0.733447 29 1 0 -1.534578 3.269126 0.071912 30 1 0 -3.851514 2.558183 0.641796 31 1 0 -4.091795 0.253396 0.967285 32 1 0 -0.701298 1.946119 -1.672936 33 8 0 -1.574813 0.211403 -1.217127 34 8 0 0.299039 1.083254 -0.098072 35 8 0 -1.571786 1.824932 1.574003 36 1 0 -0.609828 1.790712 1.706868 37 8 0 -3.547333 2.536297 -1.375829 38 1 0 -3.618766 1.778401 -1.983550 39 6 0 -2.759162 -1.820097 -0.569354 40 8 0 -2.192827 -2.252280 -1.700378 41 8 0 -3.471158 -2.493718 0.146202 42 6 0 -2.488276 -3.617410 -2.049586 43 1 0 -3.564044 -3.749800 -2.188472 44 1 0 -1.953789 -3.799471 -2.981555 45 1 0 -2.141511 -4.294459 -1.265230 46 6 0 2.667294 0.953313 -0.503092 47 6 0 3.523057 -1.048768 0.427689 48 6 0 2.632514 -1.745003 -0.636756 49 6 0 1.226694 -1.130994 -0.612014 50 6 0 1.283931 0.408078 -0.890133 51 1 0 3.357060 0.722965 -1.325102 52 1 0 2.551069 -2.802639 -0.354227 53 1 0 0.608922 -1.610745 -1.375083 54 1 0 1.104369 0.608921 -1.949091 55 1 0 3.441450 -1.553930 1.392912 56 8 0 3.115934 0.296133 0.688488 57 8 0 4.849575 -1.074533 -0.038781 58 8 0 3.151606 -1.609936 -1.945475 59 1 0 4.016546 -2.058074 -1.947825 60 8 0 0.647409 -1.416500 0.656617 61 1 0 0.618304 -0.581663 1.150465 62 6 0 2.672870 2.466079 -0.344638 63 8 0 3.405354 2.880990 0.703667 64 8 0 2.121533 3.203835 -1.130142 65 6 0 3.490607 4.313001 0.863683 66 1 0 3.949236 4.766436 -0.017872 67 1 0 2.494651 4.737120 1.009517 68 1 0 4.109467 4.468223 1.746738 69 6 0 7.111558 -1.903241 0.194866 70 6 0 7.548526 0.349295 -0.572714 71 6 0 6.803762 1.020752 0.602900 72 6 0 6.310048 -0.017665 1.624011 73 6 0 5.878012 -1.312986 0.922006 74 1 0 7.612151 -2.594607 0.882585 75 1 0 5.942187 1.568819 0.200006 76 1 0 7.164170 -0.267177 2.263679 77 1 0 5.515843 -2.032359 1.665445 78 1 0 6.853954 0.142488 -1.394690 79 8 0 8.102626 -0.922978 -0.126019 80 8 0 8.574678 1.115696 -1.067468 81 1 0 8.945889 1.605329 -0.308616 82 8 0 7.710837 1.929828 1.221570 83 1 0 7.313230 2.192424 2.067803 84 8 0 5.332402 0.535825 2.485007 85 1 0 4.559071 0.790304 1.940667 86 6 0 6.745070 -2.722427 -1.065038 87 8 0 7.602042 -2.544070 -2.079135 88 8 0 5.801716 -3.477207 -1.126835 89 1 0 8.274798 -1.897574 -1.768871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1344164 0.0222921 0.0211053 Leave Link 202 at Sat Mar 29 12:26:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7756.9384688299 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:26:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 697 714 718 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:26:42 2014, MaxMem= 1048576000 cpu: 20.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:26:42 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000673 -0.000460 0.000060 Rot= 1.000000 -0.000034 0.000022 0.000037 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.012723 0.008685 -0.001019 Rot= 1.000000 0.000120 -0.000011 -0.000694 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.97D-02 Max alpha theta= 2.885 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 12:26:45 2014, MaxMem= 1048576000 cpu: 29.0 (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= -2856.96879107634 DIIS: error= 8.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96879107634 IErMin= 1 ErrMin= 8.13D-05 ErrMax= 8.13D-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= 19.249 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=1.23D-03 OVMax= 2.15D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.96877293795 Delta-E= 0.000018138388 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96879107634 IErMin= 2 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-07 BMatP= 7.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00 0.887D+00 Coeff: 0.113D+00 0.887D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.74D-04 DE= 1.81D-05 OVMax= 1.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96876381821 Delta-E= 0.000009119747 Rises=F Damp=F DIIS: error= 8.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96876381821 IErMin= 1 ErrMin= 8.12D-05 ErrMax= 8.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 8.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.74D-04 DE= 9.12D-06 OVMax= 3.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.96876797727 Delta-E= -0.000004159063 Rises=F Damp=F DIIS: error= 4.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96876797727 IErMin= 2 ErrMin= 4.91D-05 ErrMax= 4.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 8.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D+00 0.618D+00 Coeff: 0.382D+00 0.618D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=4.02D-04 DE=-4.16D-06 OVMax= 3.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.32D-06 CP: 1.00D+00 9.91D-01 E= -2856.96876913088 Delta-E= -0.000001153614 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96876913088 IErMin= 3 ErrMin= 4.13D-05 ErrMax= 4.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-06 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-02 0.438D+00 0.557D+00 Coeff: 0.508D-02 0.438D+00 0.557D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=2.35D-04 DE=-1.15D-06 OVMax= 2.40D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 1.00D+00 1.00D+00 5.49D-01 E= -2856.96877089308 Delta-E= -0.000001762201 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96877089308 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 2.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-02 0.285D+00 0.382D+00 0.339D+00 Coeff: -0.581D-02 0.285D+00 0.382D+00 0.339D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=4.71D-05 DE=-1.76D-06 OVMax= 6.69D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.00D+00 5.68D-01 3.91D-01 E= -2856.96877101768 Delta-E= -0.000000124595 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96877101768 IErMin= 5 ErrMin= 4.05D-07 ErrMax= 4.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.105D+00 0.141D+00 0.135D+00 0.622D+00 Coeff: -0.238D-02 0.105D+00 0.141D+00 0.135D+00 0.622D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=3.09D-06 DE=-1.25D-07 OVMax= 3.92D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.71D-08 CP: 1.00D+00 1.00D+00 5.69D-01 3.95D-01 9.04D-01 E= -2856.96877101829 Delta-E= -0.000000000609 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96877101829 IErMin= 6 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 5.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-03 0.146D-01 0.200D-01 0.231D-01 0.370D+00 0.573D+00 Coeff: -0.430D-03 0.146D-01 0.200D-01 0.231D-01 0.370D+00 0.573D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.25D-06 DE=-6.09D-10 OVMax= 2.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.00D+00 5.69D-01 3.96D-01 9.45D-01 CP: 6.96D-01 E= -2856.96877101839 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96877101839 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-04-0.128D-02-0.143D-02 0.991D-03 0.149D+00 0.318D+00 Coeff-Com: 0.534D+00 Coeff: -0.365D-04-0.128D-02-0.143D-02 0.991D-03 0.149D+00 0.318D+00 Coeff: 0.534D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=5.64D-07 DE=-1.07D-10 OVMax= 9.83D-07 SCF Done: E(RB3LYP) = -2856.96877102 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0086 KE= 2.832479269641D+03 PE=-2.220610754405D+04 EE= 8.759721034565D+03 Leave Link 502 at Sat Mar 29 12:29:29 2014, MaxMem= 1048576000 cpu: 1306.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:29:30 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:29:30 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:30:25 2014, MaxMem= 1048576000 cpu: 440.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.01651056D+00 1.87712106D-01-3.25950869D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255746 0.000411465 -0.000271853 2 6 -0.000031540 0.000584631 0.000730076 3 6 -0.000427417 -0.000563976 -0.000191299 4 6 0.000373312 -0.000005326 0.000399839 5 6 -0.000098572 0.000080576 -0.000353284 6 1 0.000104307 0.000022843 -0.000253897 7 1 -0.000054939 0.000155019 -0.000115375 8 1 -0.000035695 -0.000013455 -0.000016942 9 1 0.000014543 -0.000144091 -0.000231286 10 8 -0.000194358 -0.000475630 -0.000154642 11 8 0.000202771 0.000132204 0.000122822 12 8 0.000211064 0.000311737 0.000232665 13 1 -0.000186644 0.000101839 0.000113083 14 8 -0.000062661 -0.000178444 -0.000119508 15 1 0.000002798 0.000059156 -0.000013721 16 6 0.000369737 0.000292700 0.000237296 17 8 -0.000382592 -0.000467696 0.000029389 18 8 -0.000030057 -0.000052976 -0.000075189 19 6 0.000464726 -0.000007946 0.000332152 20 1 -0.000024121 -0.000005203 -0.000027486 21 1 -0.000273256 -0.000017914 -0.000122816 22 1 0.000194517 -0.000008389 -0.000015292 23 6 -0.000124275 -0.000295109 -0.000210505 24 6 -0.000046872 0.000295548 -0.000023512 25 6 -0.000362322 -0.000503794 -0.000302200 26 6 0.000162779 -0.000284334 0.000071517 27 6 -0.000000477 0.000020793 0.000015658 28 1 0.000291691 -0.000209455 0.000036447 29 1 0.000177495 0.000057843 0.000188136 30 1 -0.000145198 0.000019032 0.000261928 31 1 -0.000025164 0.000031325 0.000041368 32 1 0.000053725 0.000444513 -0.000109025 33 8 0.000286051 0.000060953 0.000097862 34 8 0.000313959 0.000161071 0.000764116 35 8 0.000921679 0.000548658 -0.000240849 36 1 -0.000584515 0.000048333 0.000137067 37 8 -0.000100928 0.000152621 -0.000481547 38 1 -0.000149954 -0.000125063 -0.000013890 39 6 -0.000273305 0.000339584 0.001065348 40 8 0.000162205 -0.000249718 -0.000499916 41 8 -0.000295945 -0.000193572 -0.000343834 42 6 -0.000049191 -0.000188808 -0.000035395 43 1 -0.000046166 0.000011907 0.000003115 44 1 0.000045075 -0.000005383 -0.000086640 45 1 0.000016858 -0.000023209 0.000072622 46 6 0.000577180 -0.000841074 0.000458027 47 6 -0.000177345 -0.000345865 -0.000266619 48 6 -0.000213336 0.000356265 0.000386753 49 6 0.000191769 -0.000127907 -0.000203494 50 6 -0.000347669 0.000444665 -0.000462907 51 1 0.000075675 0.000161773 -0.000061192 52 1 0.000059719 -0.000164583 -0.000061287 53 1 -0.000062558 0.000264471 -0.000175925 54 1 -0.000021935 -0.000153583 -0.000057482 55 1 -0.000039558 0.000174860 0.000095911 56 8 0.000141691 0.000133969 -0.000399060 57 8 -0.000203549 0.000491943 -0.000351002 58 8 0.000213997 -0.000054737 -0.000260411 59 1 -0.000279889 -0.000006111 -0.000047425 60 8 0.000426915 -0.000308971 0.000818709 61 1 -0.001127206 -0.000138826 -0.000502875 62 6 0.000455367 0.000155302 0.000087921 63 8 -0.000153525 0.000071340 -0.000012077 64 8 -0.000585973 -0.000085440 -0.000234324 65 6 -0.000010258 -0.000359599 -0.000027043 66 1 0.000010431 0.000059540 -0.000084550 67 1 -0.000073134 0.000061970 -0.000020553 68 1 0.000028788 -0.000020756 0.000113890 69 6 -0.000401154 -0.000074587 -0.000010617 70 6 -0.000254216 0.000443851 0.000586550 71 6 0.001121814 0.000016757 -0.000362582 72 6 -0.000634085 -0.000061982 0.000269795 73 6 0.000702650 -0.000224904 0.000293515 74 1 -0.000080988 0.000051512 0.000174747 75 1 -0.000388605 0.000117893 -0.000095261 76 1 0.000208672 -0.000086599 0.000092096 77 1 -0.000010986 -0.000093948 -0.000019813 78 1 -0.000508850 0.000004707 0.000068956 79 8 0.000590328 0.000243410 -0.000047570 80 8 0.000260204 0.000002008 0.000857696 81 1 0.000005214 -0.000120224 -0.000494311 82 8 -0.000703508 -0.000754027 -0.000429688 83 1 0.000232152 0.000250658 -0.000097686 84 8 0.000516300 -0.000116061 -0.000326607 85 1 -0.000131837 0.000083052 0.000084882 86 6 0.000108999 0.000041740 0.000088155 87 8 -0.000137218 -0.000008196 -0.000141523 88 8 -0.000101602 0.000081166 0.000085272 89 1 0.000102245 0.000110269 0.000048407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127206 RMS 0.000300417 Leave Link 716 at Sat Mar 29 12:30:25 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001022819 RMS 0.000218445 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 = .21845D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 28 29 30 31 32 33 36 37 38 39 35 40 ITU= 0 0 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00172 0.00393 0.00430 0.00458 Eigenvalues --- 0.00487 0.00552 0.00592 0.00613 0.00631 Eigenvalues --- 0.00670 0.00778 0.00928 0.00970 0.01089 Eigenvalues --- 0.01170 0.01257 0.01280 0.01315 0.01343 Eigenvalues --- 0.01373 0.01404 0.01479 0.01499 0.01534 Eigenvalues --- 0.01559 0.01579 0.01688 0.01740 0.01859 Eigenvalues --- 0.01952 0.02082 0.02162 0.02203 0.02331 Eigenvalues --- 0.02435 0.02626 0.02857 0.03050 0.03122 Eigenvalues --- 0.03270 0.03493 0.03768 0.03834 0.03902 Eigenvalues --- 0.04074 0.04316 0.04335 0.04440 0.04528 Eigenvalues --- 0.04604 0.04634 0.04692 0.04791 0.04825 Eigenvalues --- 0.04893 0.04897 0.04954 0.05043 0.05100 Eigenvalues --- 0.05140 0.05227 0.05298 0.05343 0.05419 Eigenvalues --- 0.05512 0.05650 0.05730 0.05823 0.05987 Eigenvalues --- 0.06023 0.06060 0.06214 0.06302 0.06351 Eigenvalues --- 0.06567 0.06632 0.06723 0.06760 0.06792 Eigenvalues --- 0.06911 0.06939 0.07061 0.07142 0.07212 Eigenvalues --- 0.07303 0.07429 0.07644 0.07723 0.08186 Eigenvalues --- 0.08421 0.08619 0.08839 0.09058 0.09505 Eigenvalues --- 0.09582 0.09836 0.10072 0.10238 0.10246 Eigenvalues --- 0.10432 0.10692 0.10693 0.10720 0.10784 Eigenvalues --- 0.11652 0.11803 0.12362 0.12593 0.13405 Eigenvalues --- 0.14249 0.15383 0.15626 0.15847 0.15927 Eigenvalues --- 0.15947 0.15976 0.15991 0.15997 0.16001 Eigenvalues --- 0.16003 0.16016 0.16020 0.16033 0.16040 Eigenvalues --- 0.16073 0.16201 0.16294 0.16340 0.16413 Eigenvalues --- 0.16628 0.16665 0.16765 0.16981 0.17376 Eigenvalues --- 0.17685 0.17887 0.18335 0.18674 0.18770 Eigenvalues --- 0.19356 0.19597 0.20122 0.20378 0.20552 Eigenvalues --- 0.20918 0.21059 0.21931 0.22289 0.22822 Eigenvalues --- 0.23174 0.23388 0.23991 0.24377 0.24900 Eigenvalues --- 0.24954 0.25013 0.25030 0.25149 0.25247 Eigenvalues --- 0.25283 0.25625 0.25780 0.26082 0.26229 Eigenvalues --- 0.26352 0.26851 0.27034 0.27124 0.27280 Eigenvalues --- 0.27423 0.27755 0.27975 0.28249 0.28358 Eigenvalues --- 0.28505 0.28785 0.29651 0.30024 0.30166 Eigenvalues --- 0.30344 0.30517 0.30524 0.30570 0.30602 Eigenvalues --- 0.30680 0.30709 0.30802 0.30870 0.30914 Eigenvalues --- 0.30952 0.31033 0.31078 0.31100 0.31139 Eigenvalues --- 0.31156 0.31216 0.31264 0.31490 0.31611 Eigenvalues --- 0.31714 0.31778 0.31865 0.31935 0.31939 Eigenvalues --- 0.31940 0.31948 0.32277 0.32401 0.32631 Eigenvalues --- 0.33570 0.34128 0.35240 0.37233 0.38306 Eigenvalues --- 0.38681 0.38931 0.40501 0.40725 0.40908 Eigenvalues --- 0.40997 0.41025 0.41425 0.41559 0.41723 Eigenvalues --- 0.41908 0.42331 0.42599 0.42984 0.43232 Eigenvalues --- 0.43433 0.43902 0.44212 0.44332 0.44763 Eigenvalues --- 0.45027 0.46503 0.46641 0.48825 0.50141 Eigenvalues --- 0.51786 0.52110 0.52651 0.52906 0.53126 Eigenvalues --- 0.53233 0.53442 0.53501 0.53900 0.54061 Eigenvalues --- 0.54280 0.54365 0.54443 0.54754 0.55215 Eigenvalues --- 0.71788 0.77634 0.87886 0.89979 0.90124 Eigenvalues --- 0.90418 RFO step: Lambda=-7.12137723D-04 EMin= 5.35779372D-08 Quartic linear search produced a step of -0.00215. Iteration 1 RMS(Cart)= 0.09256658 RMS(Int)= 0.01769406 Iteration 2 RMS(Cart)= 0.01720407 RMS(Int)= 0.00249160 Iteration 3 RMS(Cart)= 0.00258501 RMS(Int)= 0.00007419 Iteration 4 RMS(Cart)= 0.00004421 RMS(Int)= 0.00005968 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005968 ITry= 1 IFail=0 DXMaxC= 6.00D-01 DCOld= 1.00D+10 DXMaxT= 2.95D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53378 0.00027 0.00000 -0.00064 -0.00063 2.53315 R2 2.58191 -0.00034 0.00000 0.00214 0.00215 2.58406 R3 2.84642 0.00036 0.00000 -0.00251 -0.00251 2.84391 R4 2.90623 -0.00005 0.00000 0.00111 0.00111 2.90734 R5 2.07270 0.00023 0.00000 -0.00056 -0.00057 2.07213 R6 2.69287 -0.00023 0.00000 -0.00185 -0.00186 2.69101 R7 2.67586 -0.00017 0.00000 0.00255 0.00255 2.67841 R8 2.90079 -0.00034 0.00000 0.00071 0.00071 2.90150 R9 2.07765 0.00027 0.00000 -0.00084 -0.00084 2.07682 R10 2.66185 0.00051 0.00000 -0.00187 -0.00186 2.65999 R11 2.84022 -0.00019 0.00000 0.00037 0.00038 2.84060 R12 2.07573 0.00017 0.00000 -0.00042 -0.00042 2.07531 R13 2.71556 0.00019 0.00000 -0.00071 -0.00071 2.71485 R14 2.04968 0.00002 0.00000 0.00033 0.00033 2.05002 R15 2.71458 -0.00045 0.00000 -0.00382 -0.00382 2.71076 R16 1.85123 -0.00019 0.00000 0.00000 0.00000 1.85122 R17 1.83325 -0.00003 0.00000 0.00008 0.00008 1.83333 R18 2.54663 0.00045 0.00000 0.00160 0.00160 2.54824 R19 2.28727 -0.00005 0.00000 -0.00089 -0.00089 2.28638 R20 2.72550 0.00007 0.00000 -0.00078 -0.00078 2.72472 R21 2.06353 -0.00001 0.00000 0.00046 0.00046 2.06400 R22 2.06654 0.00025 0.00000 -0.00121 -0.00121 2.06533 R23 2.05952 0.00019 0.00000 0.00016 0.00016 2.05968 R24 2.90772 -0.00003 0.00000 0.00420 0.00422 2.91194 R25 2.06612 0.00019 0.00000 -0.00004 -0.00004 2.06608 R26 2.70239 0.00032 0.00000 -0.00193 -0.00193 2.70046 R27 2.87429 0.00035 0.00000 0.00088 0.00088 2.87517 R28 2.92666 -0.00019 0.00000 -0.00169 -0.00171 2.92495 R29 2.06626 0.00033 0.00000 -0.00224 -0.00224 2.06402 R30 2.66389 0.00028 0.00000 0.00049 0.00048 2.66437 R31 2.68322 -0.00015 0.00000 0.00334 0.00334 2.68656 R32 2.89770 0.00008 0.00000 0.00133 0.00133 2.89903 R33 2.07576 0.00007 0.00000 -0.00119 -0.00119 2.07458 R34 2.68462 -0.00021 0.00000 0.00084 0.00084 2.68545 R35 2.95845 -0.00007 0.00000 -0.00105 -0.00104 2.95741 R36 2.06415 0.00026 0.00000 -0.00139 -0.00139 2.06276 R37 2.70576 0.00051 0.00000 0.00002 0.00002 2.70578 R38 2.05451 0.00004 0.00000 -0.00048 -0.00048 2.05404 R39 2.70781 0.00007 0.00000 0.00726 0.00726 2.71507 R40 1.83624 -0.00056 0.00000 -0.00004 -0.00004 1.83619 R41 1.84075 0.00012 0.00000 -0.00115 -0.00115 1.83959 R42 2.52597 0.00067 0.00000 -0.00438 -0.00438 2.52159 R43 2.29329 0.00008 0.00000 0.00024 0.00024 2.29353 R44 2.72069 0.00021 0.00000 0.00093 0.00093 2.72162 R45 2.06499 0.00004 0.00000 -0.00035 -0.00035 2.06464 R46 2.05918 0.00010 0.00000 -0.00065 -0.00065 2.05854 R47 2.06478 0.00007 0.00000 -0.00048 -0.00049 2.06430 R48 2.90353 -0.00011 0.00000 -0.00501 -0.00498 2.89854 R49 2.07400 0.00006 0.00000 0.00214 0.00214 2.07614 R50 2.70767 -0.00041 0.00000 -0.00955 -0.00957 2.69810 R51 2.87437 -0.00014 0.00000 0.00087 0.00087 2.87524 R52 2.93416 0.00028 0.00000 -0.00177 -0.00180 2.93236 R53 2.06448 0.00001 0.00000 -0.00184 -0.00184 2.06264 R54 2.70074 -0.00027 0.00000 -0.00358 -0.00363 2.69711 R55 2.65767 0.00017 0.00000 0.00664 0.00664 2.66432 R56 2.89933 0.00014 0.00000 -0.00665 -0.00664 2.89269 R57 2.07444 0.00014 0.00000 -0.00045 -0.00045 2.07399 R58 2.67278 0.00025 0.00000 -0.00009 -0.00009 2.67269 R59 2.95751 0.00010 0.00000 -0.00435 -0.00430 2.95320 R60 2.06498 0.00004 0.00000 0.00459 0.00459 2.06957 R61 2.69013 0.00066 0.00000 0.00062 0.00062 2.69075 R62 2.06489 0.00003 0.00000 -0.00183 -0.00183 2.06305 R63 2.69752 0.00081 0.00000 0.00005 0.00005 2.69756 R64 1.84086 -0.00025 0.00000 -0.00168 -0.00168 1.83919 R65 1.83380 -0.00034 0.00000 0.00175 0.00175 1.83555 R66 2.54070 -0.00018 0.00000 0.00146 0.00146 2.54216 R67 2.28748 0.00037 0.00000 0.00040 0.00040 2.28788 R68 2.72771 -0.00026 0.00000 0.00031 0.00031 2.72802 R69 2.06412 0.00010 0.00000 -0.00074 -0.00074 2.06338 R70 2.06411 0.00009 0.00000 0.00007 0.00007 2.06418 R71 2.05873 0.00011 0.00000 -0.00040 -0.00040 2.05833 R72 2.92680 -0.00042 0.00000 -0.00033 -0.00035 2.92645 R73 2.07142 0.00004 0.00000 -0.00026 -0.00026 2.07116 R74 2.70310 0.00020 0.00000 0.00143 0.00142 2.70452 R75 2.92312 -0.00018 0.00000 -0.00116 -0.00116 2.92195 R76 2.91998 -0.00102 0.00000 -0.00254 -0.00253 2.91745 R77 2.07082 0.00027 0.00000 -0.00090 -0.00090 2.06992 R78 2.75488 -0.00010 0.00000 -0.00218 -0.00217 2.75271 R79 2.59460 0.00000 0.00000 0.00151 0.00151 2.59611 R80 2.90596 0.00018 0.00000 0.00029 0.00029 2.90625 R81 2.07441 0.00040 0.00000 -0.00088 -0.00088 2.07353 R82 2.69374 -0.00085 0.00000 0.00343 0.00343 2.69718 R83 2.90141 0.00003 0.00000 0.00177 0.00177 2.90318 R84 2.07092 0.00024 0.00000 -0.00099 -0.00099 2.06992 R85 2.67478 -0.00042 0.00000 0.00098 0.00098 2.67576 R86 2.07127 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0.00000 0.02633 0.02630 -1.45781 D179 0.63537 0.00002 0.00000 0.02995 0.02995 0.66532 D180 3.09667 0.00016 0.00000 -0.01256 -0.01253 3.08414 D181 0.01462 -0.00011 0.00000 -0.00284 -0.00287 0.01175 D182 -1.05345 -0.00001 0.00000 0.04557 0.04557 -1.00788 D183 1.05370 -0.00003 0.00000 0.04637 0.04637 1.10007 D184 3.14009 -0.00005 0.00000 0.04407 0.04407 -3.09902 D185 -2.56975 0.00011 0.00000 -0.01780 -0.01780 -2.58755 D186 1.59310 -0.00001 0.00000 -0.02077 -0.02077 1.57233 D187 -0.49081 -0.00002 0.00000 -0.01804 -0.01804 -0.50886 D188 1.69348 0.00008 0.00000 -0.01864 -0.01863 1.67485 D189 -0.42686 -0.00004 0.00000 -0.02161 -0.02160 -0.44845 D190 -2.51077 -0.00005 0.00000 -0.01888 -0.01887 -2.52964 D191 -0.51335 0.00015 0.00000 -0.01891 -0.01891 -0.53225 D192 -2.63369 0.00003 0.00000 -0.02188 -0.02187 -2.65556 D193 1.56558 0.00001 0.00000 -0.01915 -0.01915 1.54644 D194 -0.68395 0.00015 0.00000 0.01907 0.01908 -0.66487 D195 -2.73640 0.00012 0.00000 0.02033 0.02034 -2.71605 D196 1.55172 -0.00012 0.00000 0.01777 0.01778 1.56950 D197 2.46515 -0.00003 0.00001 -0.00907 -0.00909 2.45606 D198 -0.70805 0.00009 0.00000 -0.01217 -0.01219 -0.72023 D199 -1.74685 -0.00014 0.00000 -0.01235 -0.01234 -1.75920 D200 1.36314 -0.00002 0.00000 -0.01545 -0.01545 1.34770 D201 0.22920 -0.00007 0.00001 -0.00999 -0.00996 0.21925 D202 -2.94399 0.00005 0.00000 -0.01309 -0.01306 -2.95705 D203 1.61653 -0.00009 0.00001 -0.01770 -0.01770 1.59883 D204 -0.48222 -0.00003 0.00000 -0.02211 -0.02211 -0.50433 D205 -2.55493 0.00009 0.00001 -0.01763 -0.01763 -2.57256 D206 -0.44895 -0.00016 0.00000 -0.01514 -0.01514 -0.46408 D207 -2.54770 -0.00010 0.00000 -0.01956 -0.01955 -2.56725 D208 1.66278 0.00003 0.00000 -0.01508 -0.01507 1.64771 D209 -2.55423 0.00006 0.00001 -0.01874 -0.01873 -2.57296 D210 1.63020 0.00013 0.00000 -0.02315 -0.02314 1.60706 D211 -0.44250 0.00025 0.00001 -0.01867 -0.01867 -0.46117 D212 1.16670 0.00003 0.00000 0.00035 0.00032 1.16702 D213 -0.92580 0.00025 0.00000 0.00312 0.00311 -0.92269 D214 -2.96076 0.00004 0.00000 0.00253 0.00251 -2.95825 D215 0.58135 0.00011 0.00001 -0.00893 -0.00893 0.57242 D216 2.71667 -0.00009 0.00001 -0.01031 -0.01030 2.70636 D217 -1.53341 0.00000 0.00001 -0.00978 -0.00976 -1.54317 D218 -0.61606 -0.00005 -0.00001 0.01036 0.01035 -0.60571 D219 1.41604 -0.00014 -0.00001 0.00723 0.00721 1.42326 D220 -2.85925 -0.00020 -0.00001 0.00600 0.00599 -2.85326 D221 1.47468 0.00004 0.00000 0.01314 0.01314 1.48782 D222 -2.77639 -0.00005 0.00000 0.01001 0.01000 -2.76640 D223 -0.76850 -0.00012 -0.00001 0.00878 0.00877 -0.75973 D224 -2.69908 0.00019 0.00000 0.01785 0.01786 -2.68122 D225 -0.66697 0.00011 -0.00001 0.01472 0.01472 -0.65226 D226 1.34092 0.00004 -0.00001 0.01349 0.01349 1.35441 D227 -2.92081 -0.00011 -0.00001 0.03957 0.03959 -2.88122 D228 -0.79584 -0.00009 -0.00001 0.03756 0.03753 -0.75831 D229 1.30629 -0.00003 0.00000 0.04412 0.04411 1.35040 D230 -1.01218 0.00013 0.00000 0.00629 0.00629 -1.00590 D231 1.07621 0.00001 0.00000 0.00670 0.00666 1.08287 D232 -3.12646 -0.00002 0.00000 0.00310 0.00307 -3.12339 D233 -3.04235 0.00014 0.00000 0.01090 0.01091 -3.03143 D234 -0.95395 0.00003 0.00000 0.01130 0.01129 -0.94266 D235 1.12656 -0.00001 0.00000 0.00770 0.00770 1.13426 D236 1.20019 0.00010 0.00001 0.01018 0.01019 1.21038 D237 -2.99460 -0.00001 0.00000 0.01058 0.01057 -2.98404 D238 -0.91409 -0.00005 0.00000 0.00698 0.00698 -0.90712 D239 1.09934 -0.00005 0.00000 0.00544 0.00543 1.10477 D240 -1.11016 0.00005 0.00000 0.00293 0.00294 -1.10722 D241 3.11936 -0.00002 0.00000 0.00248 0.00248 3.12183 D242 -0.01712 0.00005 0.00000 0.00055 0.00055 -0.01657 D243 -3.12745 -0.00006 0.00000 0.00369 0.00370 -3.12375 Item Value Threshold Converged? Maximum Force 0.001023 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.599784 0.001800 NO RMS Displacement 0.096400 0.001200 NO Predicted change in Energy=-6.319477D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:30:26 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.529275 0.106800 0.975448 2 6 0 -5.983209 0.174131 -0.822777 3 6 0 -6.659205 1.469967 -1.303216 4 6 0 -8.173482 1.334819 -1.088327 5 6 0 -8.467851 0.745805 0.262958 6 1 0 -6.482103 1.548272 -2.385028 7 1 0 -8.604017 2.343032 -1.153187 8 1 0 -9.453372 0.853931 0.703297 9 1 0 -6.385190 -0.663375 -1.405326 10 8 0 -6.240277 -0.072933 0.555883 11 8 0 -4.581839 0.156931 -1.034321 12 8 0 -6.217657 2.610827 -0.606921 13 1 0 -5.322571 2.826327 -0.941654 14 8 0 -8.659464 0.511122 -2.160367 15 1 0 -9.526021 0.162709 -1.897902 16 6 0 -7.816448 -0.433705 2.350299 17 8 0 -7.092588 -1.479464 2.798386 18 8 0 -8.646198 0.083448 3.062986 19 6 0 -6.554070 -2.482573 1.913668 20 1 0 -6.619784 -3.420063 2.470208 21 1 0 -7.143295 -2.567788 0.997132 22 1 0 -5.515920 -2.269311 1.659258 23 6 0 -2.423022 -0.435404 -0.197437 24 6 0 -0.915336 1.333404 -0.659147 25 6 0 -1.767554 2.125317 0.361803 26 6 0 -3.254040 1.947414 0.026863 27 6 0 -3.670183 0.438793 0.036728 28 1 0 -1.900559 -0.540284 0.757226 29 1 0 -1.509944 3.188566 0.270474 30 1 0 -3.848625 2.494513 0.760804 31 1 0 -4.116569 0.177919 0.992837 32 1 0 -0.691278 1.942092 -1.537934 33 8 0 -1.573174 0.191441 -1.160208 34 8 0 0.303899 1.002757 -0.007021 35 8 0 -1.589829 1.668077 1.695527 36 1 0 -0.639023 1.730420 1.885865 37 8 0 -3.507810 2.552510 -1.245777 38 1 0 -3.552177 1.829122 -1.895691 39 6 0 -2.802065 -1.845113 -0.626310 40 8 0 -2.248445 -2.223198 -1.780043 41 8 0 -3.514948 -2.544372 0.063522 42 6 0 -2.559945 -3.565420 -2.199134 43 1 0 -3.637354 -3.677823 -2.341404 44 1 0 -2.029343 -3.704288 -3.140311 45 1 0 -2.218873 -4.285493 -1.451832 46 6 0 2.663907 0.940558 -0.514419 47 6 0 3.561850 -1.028750 0.458914 48 6 0 2.673464 -1.762293 -0.580595 49 6 0 1.259246 -1.176998 -0.556152 50 6 0 1.282147 0.359625 -0.839893 51 1 0 3.323708 0.704361 -1.360525 52 1 0 2.617336 -2.814428 -0.273377 53 1 0 0.649522 -1.668530 -1.321674 54 1 0 1.051514 0.552599 -1.889379 55 1 0 3.475580 -1.499985 1.439666 56 8 0 3.171755 0.327685 0.670916 57 8 0 4.890003 -1.087445 -0.010527 58 8 0 3.176049 -1.644908 -1.897389 59 1 0 4.057956 -2.056529 -1.891375 60 8 0 0.726662 -1.458711 0.733978 61 1 0 0.342901 -0.627436 1.058305 62 6 0 2.644955 2.456859 -0.390035 63 8 0 3.490125 2.912221 0.552322 64 8 0 1.990627 3.167903 -1.119453 65 6 0 3.568515 4.349449 0.662923 66 1 0 3.866066 4.788433 -0.291533 67 1 0 2.600643 4.758407 0.961465 68 1 0 4.318880 4.539064 1.429346 69 6 0 7.163822 -1.873706 0.257699 70 6 0 7.549592 0.355201 -0.601924 71 6 0 6.815167 1.056379 0.561019 72 6 0 6.338566 0.046488 1.618459 73 6 0 5.919427 -1.276809 0.960119 74 1 0 7.680767 -2.517784 0.978235 75 1 0 5.948860 1.591403 0.152054 76 1 0 7.200789 -0.171558 2.257857 77 1 0 5.566090 -1.975382 1.727057 78 1 0 6.842948 0.105120 -1.400616 79 8 0 8.132161 -0.889009 -0.117725 80 8 0 8.551222 1.121116 -1.147308 81 1 0 8.923997 1.654066 -0.419082 82 8 0 7.733738 1.985969 1.134805 83 1 0 7.365227 2.245414 1.995123 84 8 0 5.361610 0.616253 2.470423 85 1 0 4.580545 0.840673 1.923811 86 6 0 6.808936 -2.762839 -0.956522 87 8 0 7.649799 -2.608967 -1.989209 88 8 0 5.889877 -3.548135 -0.967431 89 1 0 8.305187 -1.928978 -1.715770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1347684 0.0221249 0.0209253 Leave Link 202 at Sat Mar 29 12:30:26 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 7744.2752009231 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:30:26 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= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 696 697 717 719 725 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:30:28 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:30:28 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.004780 -0.009615 0.012432 Rot= 1.000000 0.000748 0.000362 -0.000228 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86048959051 Leave Link 401 at Sat Mar 29 12:30:34 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= -2856.90082338236 DIIS: error= 4.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90082338236 IErMin= 1 ErrMin= 4.93D-03 ErrMax= 4.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-02 BMatP= 3.83D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.93D-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=4.23D-04 MaxDP=6.71D-02 OVMax= 4.98D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.22D-04 CP: 9.99D-01 E= -2856.96728216800 Delta-E= -0.066458785643 Rises=F Damp=F DIIS: error= 9.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96728216800 IErMin= 2 ErrMin= 9.08D-04 ErrMax= 9.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 3.83D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.08D-03 Coeff-Com: -0.335D-03 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.332D-03 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.76D-02 DE=-6.65D-02 OVMax= 9.49D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.19D-04 CP: 9.99D-01 1.03D+00 E= -2856.96653277997 Delta-E= 0.000749388037 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96728216800 IErMin= 2 ErrMin= 9.08D-04 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 2.21D-01 WtEn= 7.79D-01 Coeff-Com: -0.452D-01 0.616D+00 0.430D+00 Coeff-En: 0.000D+00 0.593D+00 0.407D+00 Coeff: -0.999D-02 0.598D+00 0.412D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=1.03D-02 DE= 7.49D-04 OVMax= 7.26D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.79D-05 CP: 9.99D-01 1.07D+00 4.88D-01 E= -2856.96899044824 Delta-E= -0.002457668268 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96899044824 IErMin= 4 ErrMin= 3.15D-04 ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-05 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: -0.229D-01 0.247D+00 0.220D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.229D-01 0.246D+00 0.219D+00 0.557D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=1.70D-03 DE=-2.46D-03 OVMax= 2.51D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.11D-05 CP: 9.99D-01 1.07D+00 5.19D-01 7.37D-01 E= -2856.96904495806 Delta-E= -0.000054509825 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96904495806 IErMin= 5 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 9.70D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.818D-02 0.701D-01 0.819D-01 0.379D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.229D+00 0.771D+00 Coeff: -0.816D-02 0.699D-01 0.817D-01 0.379D+00 0.478D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=8.23D-04 DE=-5.45D-05 OVMax= 1.11D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96917491948 Delta-E= -0.000129961423 Rises=F Damp=F DIIS: error= 8.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96917491948 IErMin= 1 ErrMin= 8.76D-05 ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-06 BMatP= 8.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=8.23D-04 DE=-1.30D-04 OVMax= 6.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.96917846950 Delta-E= -0.000003550012 Rises=F Damp=F DIIS: error= 8.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96917846950 IErMin= 2 ErrMin= 8.21D-05 ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-06 BMatP= 8.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D+00 0.571D+00 Coeff: 0.429D+00 0.571D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=5.59D-04 DE=-3.55D-06 OVMax= 7.80D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 9.79D-01 E= -2856.96918000979 Delta-E= -0.000001540289 Rises=F Damp=F DIIS: error= 7.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96918000979 IErMin= 3 ErrMin= 7.47D-05 ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 5.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-01 0.443D+00 0.533D+00 Coeff: 0.234D-01 0.443D+00 0.533D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.82D-04 DE=-1.54D-06 OVMax= 4.18D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.85D-07 CP: 1.00D+00 9.95D-01 5.82D-01 E= -2856.96918274956 Delta-E= -0.000002739775 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96918274956 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-02 0.250D+00 0.328D+00 0.426D+00 Coeff: -0.360D-02 0.250D+00 0.328D+00 0.426D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=4.53D-05 DE=-2.74D-06 OVMax= 5.58D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 9.97D-01 5.81D-01 4.76D-01 E= -2856.96918288687 Delta-E= -0.000000137308 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96918288687 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-09 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-02 0.112D+00 0.150D+00 0.228D+00 0.513D+00 Coeff: -0.290D-02 0.112D+00 0.150D+00 0.228D+00 0.513D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=9.51D-06 DE=-1.37D-07 OVMax= 6.77D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.45D-08 CP: 1.00D+00 9.97D-01 5.80D-01 4.77D-01 6.65D-01 E= -2856.96918289054 Delta-E= -0.000000003667 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96918289054 IErMin= 6 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 4.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.384D-01 0.515D-01 0.838D-01 0.250D+00 0.578D+00 Coeff: -0.117D-02 0.384D-01 0.515D-01 0.838D-01 0.250D+00 0.578D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=1.88D-06 DE=-3.67D-09 OVMax= 2.91D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 9.97D-01 5.80D-01 4.81D-01 6.83D-01 CP: 8.64D-01 E= -2856.96918289071 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96918289071 IErMin= 7 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-03 0.321D-02 0.449D-02 0.991D-02 0.576D-01 0.331D+00 Coeff-Com: 0.594D+00 Coeff: -0.183D-03 0.321D-02 0.449D-02 0.991D-02 0.576D-01 0.331D+00 Coeff: 0.594D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.36D-06 DE=-1.76D-10 OVMax= 2.03D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.29D-09 CP: 1.00D+00 9.97D-01 5.80D-01 4.82D-01 6.95D-01 CP: 9.12D-01 7.42D-01 E= -2856.96918289086 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96918289086 IErMin= 8 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 4.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D-04-0.417D-02-0.547D-02-0.705D-02-0.103D-02 0.135D+00 Coeff-Com: 0.418D+00 0.464D+00 Coeff: 0.603D-04-0.417D-02-0.547D-02-0.705D-02-0.103D-02 0.135D+00 Coeff: 0.418D+00 0.464D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.72D-09 MaxDP=6.09D-07 DE=-1.46D-10 OVMax= 8.56D-07 SCF Done: E(RB3LYP) = -2856.96918289 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0086 KE= 2.832496842494D+03 PE=-2.218071731804D+04 EE= 8.746976091733D+03 Leave Link 502 at Sat Mar 29 12:34:01 2014, MaxMem= 1048576000 cpu: 1644.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:34:01 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:34:01 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:34:56 2014, MaxMem= 1048576000 cpu: 439.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.65482588D+00 4.63662436D-01-4.61517763D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535193 0.000716733 -0.000858603 2 6 -0.000039897 0.001244866 0.000740770 3 6 -0.000393112 -0.001148737 -0.000102886 4 6 0.000478151 -0.000375898 0.000640072 5 6 -0.000365338 0.000029366 -0.000623703 6 1 0.000285801 0.000113073 -0.000564866 7 1 -0.000181400 0.000315975 -0.000241295 8 1 -0.000004228 0.000095705 0.000053309 9 1 -0.000130866 -0.000264437 -0.000501780 10 8 -0.000440966 -0.001214177 0.000107981 11 8 -0.000085958 0.000091852 0.000274468 12 8 0.000335238 0.000617209 0.000636976 13 1 -0.000157267 0.000216806 0.000121425 14 8 0.000036283 -0.000277762 -0.000168491 15 1 0.000016671 0.000166224 -0.000042788 16 6 0.001803866 0.000876324 0.000807734 17 8 -0.001569896 -0.001085968 0.000114136 18 8 -0.000359091 -0.000104666 -0.000108524 19 6 0.001369752 -0.000038465 0.000465285 20 1 -0.000015154 0.000052605 -0.000004551 21 1 -0.000719117 0.000082137 -0.000318291 22 1 0.000388106 0.000092964 -0.000106957 23 6 -0.001215836 0.000062737 -0.000685300 24 6 0.001325774 0.000828607 0.000165408 25 6 -0.000657116 -0.000844703 -0.000590760 26 6 0.000229405 0.000031468 -0.000527539 27 6 0.000630850 -0.000234176 0.000019018 28 1 0.000308432 -0.000389048 0.000236252 29 1 0.000064958 0.000165373 0.000337249 30 1 -0.000279298 -0.000017435 0.000748405 31 1 -0.000247229 0.000106827 0.000147208 32 1 -0.000089705 0.000858423 -0.000402973 33 8 0.000004589 0.000006699 -0.000225412 34 8 -0.001281482 0.000501581 0.000365325 35 8 0.001663671 0.000896842 -0.000176842 36 1 -0.000768956 -0.000563949 0.000134229 37 8 -0.000098664 0.000204832 -0.000592144 38 1 -0.000201582 -0.000539230 -0.000108011 39 6 -0.000312354 0.000476894 0.002703410 40 8 0.000338429 -0.000563488 -0.001313668 41 8 -0.000641171 -0.000350883 -0.000816857 42 6 -0.000083098 -0.000137305 0.000035866 43 1 -0.000130078 -0.000012195 -0.000036486 44 1 0.000095157 -0.000027980 -0.000235963 45 1 0.000055629 -0.000104128 0.000156948 46 6 0.000408547 -0.000897897 -0.000232702 47 6 0.000353062 -0.000306481 -0.001372623 48 6 -0.000443482 0.000708066 0.001025364 49 6 -0.000335303 -0.001206855 0.001732320 50 6 -0.000872407 0.001363958 0.000392011 51 1 0.000275961 0.000358191 0.000183236 52 1 0.000156129 -0.000436435 -0.000163559 53 1 -0.000148598 0.000113721 -0.000090089 54 1 -0.000037511 -0.000032090 -0.000252628 55 1 0.000067399 0.000100624 0.000452741 56 8 0.000596859 -0.000693744 0.000624220 57 8 -0.000423695 0.000863157 -0.000181973 58 8 0.000113234 0.000106613 -0.000462546 59 1 -0.000043576 -0.000227609 -0.000159301 60 8 0.000980812 -0.001480498 -0.001282778 61 1 -0.000247314 0.001416371 -0.000211931 62 6 0.001680831 0.000429845 0.000612956 63 8 -0.000612068 -0.000058540 -0.000347866 64 8 -0.001269216 -0.000166184 -0.000589430 65 6 -0.000063491 -0.000661682 0.000190862 66 1 0.000087051 0.000087923 -0.000187749 67 1 -0.000195148 0.000082146 -0.000062354 68 1 0.000140776 -0.000004311 0.000186415 69 6 -0.000784420 0.000191497 -0.000210661 70 6 -0.000966718 0.000179624 -0.000025515 71 6 0.002340732 0.000622900 -0.001555918 72 6 -0.001119578 0.000617047 0.000248353 73 6 0.001180421 0.000080258 0.000354252 74 1 0.000031212 -0.000037376 0.000097869 75 1 -0.000562616 0.000175743 0.000151418 76 1 0.000402466 -0.000511516 0.000494933 77 1 -0.000057097 -0.000148268 0.000055554 78 1 -0.000612154 -0.000112623 -0.000254300 79 8 0.001078359 -0.000079945 0.000088803 80 8 0.000035878 -0.000258420 0.000737412 81 1 -0.000086367 -0.000656835 -0.000047016 82 8 -0.002205121 -0.001054148 0.001020261 83 1 0.000558997 0.000953634 -0.000170118 84 8 0.000868625 -0.000523991 -0.000617249 85 1 0.000048957 0.000515582 0.000009541 86 6 0.000755780 -0.000223724 0.000175158 87 8 -0.000380568 0.000157873 0.000102557 88 8 -0.000499145 -0.000075496 0.000019245 89 1 0.000306410 0.000172404 -0.000133959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002703410 RMS 0.000630064 Leave Link 716 at Sat Mar 29 12:34:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001806423 RMS 0.000398324 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 = .39832D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 40 41 DE= -4.12D-04 DEPred=-6.32D-04 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 8.80D-01 DXNew= 4.9693D-01 2.6404D+00 Trust test= 6.52D-01 RLast= 8.80D-01 DXMaxT set to 4.97D-01 ITU= 1 0 0 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00003 0.00131 0.00200 0.00394 0.00452 Eigenvalues --- 0.00467 0.00512 0.00563 0.00603 0.00624 Eigenvalues --- 0.00672 0.00683 0.00782 0.00966 0.01083 Eigenvalues --- 0.01175 0.01255 0.01284 0.01319 0.01335 Eigenvalues --- 0.01371 0.01406 0.01454 0.01486 0.01502 Eigenvalues --- 0.01552 0.01576 0.01712 0.01742 0.01866 Eigenvalues --- 0.01937 0.02052 0.02159 0.02203 0.02303 Eigenvalues --- 0.02399 0.02601 0.02856 0.03037 0.03110 Eigenvalues --- 0.03181 0.03485 0.03693 0.03782 0.03852 Eigenvalues --- 0.04060 0.04295 0.04319 0.04432 0.04515 Eigenvalues --- 0.04590 0.04601 0.04689 0.04782 0.04824 Eigenvalues --- 0.04878 0.04923 0.04944 0.05045 0.05094 Eigenvalues --- 0.05125 0.05233 0.05302 0.05317 0.05381 Eigenvalues --- 0.05513 0.05654 0.05753 0.05813 0.05895 Eigenvalues --- 0.06007 0.06057 0.06209 0.06227 0.06354 Eigenvalues --- 0.06550 0.06617 0.06721 0.06740 0.06786 Eigenvalues --- 0.06886 0.06939 0.07062 0.07139 0.07193 Eigenvalues --- 0.07282 0.07442 0.07535 0.07731 0.08174 Eigenvalues --- 0.08304 0.08591 0.08839 0.09037 0.09428 Eigenvalues --- 0.09575 0.09699 0.10078 0.10242 0.10245 Eigenvalues --- 0.10431 0.10670 0.10695 0.10696 0.10764 Eigenvalues --- 0.11604 0.11879 0.12361 0.12699 0.13346 Eigenvalues --- 0.14203 0.14786 0.15596 0.15646 0.15924 Eigenvalues --- 0.15948 0.15953 0.15977 0.15997 0.16001 Eigenvalues --- 0.16002 0.16014 0.16021 0.16028 0.16041 Eigenvalues --- 0.16071 0.16103 0.16214 0.16292 0.16455 Eigenvalues --- 0.16583 0.16661 0.16705 0.16776 0.17191 Eigenvalues --- 0.17556 0.17766 0.18247 0.18662 0.18728 Eigenvalues --- 0.19123 0.19612 0.19962 0.20280 0.20384 Eigenvalues --- 0.20952 0.21028 0.22040 0.22099 0.22453 Eigenvalues --- 0.23000 0.23429 0.23983 0.24411 0.24903 Eigenvalues --- 0.24930 0.25013 0.25033 0.25100 0.25155 Eigenvalues --- 0.25243 0.25475 0.25654 0.26081 0.26207 Eigenvalues --- 0.26280 0.26850 0.27039 0.27127 0.27235 Eigenvalues --- 0.27431 0.27759 0.27796 0.28073 0.28277 Eigenvalues --- 0.28574 0.28862 0.29345 0.29928 0.30137 Eigenvalues --- 0.30374 0.30502 0.30523 0.30562 0.30602 Eigenvalues --- 0.30666 0.30708 0.30789 0.30812 0.30871 Eigenvalues --- 0.30956 0.31048 0.31092 0.31096 0.31139 Eigenvalues --- 0.31148 0.31210 0.31245 0.31499 0.31611 Eigenvalues --- 0.31710 0.31772 0.31825 0.31873 0.31935 Eigenvalues --- 0.31939 0.31948 0.32071 0.32483 0.32612 Eigenvalues --- 0.33561 0.34125 0.34860 0.37256 0.38232 Eigenvalues --- 0.38636 0.38846 0.40348 0.40729 0.40918 Eigenvalues --- 0.41017 0.41060 0.41368 0.41423 0.41715 Eigenvalues --- 0.41835 0.42342 0.42565 0.42923 0.43043 Eigenvalues --- 0.43329 0.43720 0.44105 0.44259 0.44896 Eigenvalues --- 0.44980 0.46589 0.46671 0.48950 0.50181 Eigenvalues --- 0.51677 0.52102 0.52338 0.52854 0.53148 Eigenvalues --- 0.53251 0.53396 0.53489 0.53674 0.53855 Eigenvalues --- 0.54186 0.54408 0.54441 0.54847 0.55224 Eigenvalues --- 0.71453 0.77950 0.87864 0.89961 0.90129 Eigenvalues --- 0.90359 Eigenvalue 1 is 3.22D-05 Eigenvector: D109 D111 D110 D53 D54 1 -0.21909 -0.21299 -0.20099 0.16052 0.15600 D227 D228 D52 D229 D97 1 0.15504 0.15304 0.15248 0.14020 0.13725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 RFO step: Lambda=-3.65839983D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 4.12D-04 SmlDif= 1.00D-05 RMS Error= 0.6245161381D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.66145 0.33855 Iteration 1 RMS(Cart)= 0.52162101 RMS(Int)= 0.52448875 Iteration 2 RMS(Cart)= 0.44466733 RMS(Int)= 0.42444702 Iteration 3 RMS(Cart)= 0.38233138 RMS(Int)= 0.33815630 Iteration 4 RMS(Cart)= 0.34031238 RMS(Int)= 0.26928706 Iteration 5 RMS(Cart)= 0.27498878 RMS(Int)= 0.21728170 Iteration 6 RMS(Cart)= 0.17027507 RMS(Int)= 0.17548982 Iteration 7 RMS(Cart)= 0.16491326 RMS(Int)= 0.14149655 Iteration 8 RMS(Cart)= 0.07847275 RMS(Int)= 0.11491763 Iteration 9 RMS(Cart)= 0.03814622 RMS(Int)= 0.09378376 Iteration 10 RMS(Cart)= 0.03566265 RMS(Int)= 0.07584159 Iteration 11 RMS(Cart)= 0.02665484 RMS(Int)= 0.06094515 Iteration 12 RMS(Cart)= 0.01726364 RMS(Int)= 0.04769533 Iteration 13 RMS(Cart)= 0.01718167 RMS(Int)= 0.03630493 Iteration 14 RMS(Cart)= 0.01715019 RMS(Int)= 0.02902055 Iteration 15 RMS(Cart)= 0.01071347 RMS(Int)= 0.02791113 Iteration 16 RMS(Cart)= 0.00063652 RMS(Int)= 0.02790765 Iteration 17 RMS(Cart)= 0.00001279 RMS(Int)= 0.02790765 Iteration 18 RMS(Cart)= 0.00000109 RMS(Int)= 0.02790765 Iteration 19 RMS(Cart)= 0.00000005 RMS(Int)= 0.02790765 ITry= 1 IFail=0 DXMaxC= 9.61D+00 DCOld= 1.00D+10 DXMaxT= 4.97D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.50722136 RMS(Int)= 0.46198979 Iteration 2 RMS(Cart)= 0.41825822 RMS(Int)= 0.36403076 Iteration 3 RMS(Cart)= 0.38002775 RMS(Int)= 0.28246080 Iteration 4 RMS(Cart)= 0.29191477 RMS(Int)= 0.22010355 Iteration 5 RMS(Cart)= 0.21521781 RMS(Int)= 0.17348870 Iteration 6 RMS(Cart)= 0.16432457 RMS(Int)= 0.13662833 Iteration 7 RMS(Cart)= 0.11581896 RMS(Int)= 0.10782825 Iteration 8 RMS(Cart)= 0.03754350 RMS(Int)= 0.08575770 Iteration 9 RMS(Cart)= 0.03542504 RMS(Int)= 0.06768869 Iteration 10 RMS(Cart)= 0.02439648 RMS(Int)= 0.05271800 Iteration 11 RMS(Cart)= 0.01717319 RMS(Int)= 0.03932074 Iteration 12 RMS(Cart)= 0.01712633 RMS(Int)= 0.02819391 Iteration 13 RMS(Cart)= 0.01566496 RMS(Int)= 0.02293526 Iteration 14 RMS(Cart)= 0.00447305 RMS(Int)= 0.02277561 Iteration 15 RMS(Cart)= 0.00022265 RMS(Int)= 0.02277554 Iteration 16 RMS(Cart)= 0.00000513 RMS(Int)= 0.02277554 Iteration 17 RMS(Cart)= 0.00000038 RMS(Int)= 0.02277554 ITry= 2 IFail=0 DXMaxC= 9.02D+00 DCOld= 9.61D+00 DXMaxT= 4.97D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.48927759 RMS(Int)= 0.39990791 Iteration 2 RMS(Cart)= 0.40099908 RMS(Int)= 0.30485190 Iteration 3 RMS(Cart)= 0.36183116 RMS(Int)= 0.22879447 Iteration 4 RMS(Cart)= 0.27003164 RMS(Int)= 0.17396142 Iteration 5 RMS(Cart)= 0.16162756 RMS(Int)= 0.13302686 Iteration 6 RMS(Cart)= 0.15415975 RMS(Int)= 0.10171980 Iteration 7 RMS(Cart)= 0.03900429 RMS(Int)= 0.07839181 Iteration 8 RMS(Cart)= 0.03536991 RMS(Int)= 0.06007812 Iteration 9 RMS(Cart)= 0.02264204 RMS(Int)= 0.04500579 Iteration 10 RMS(Cart)= 0.01706698 RMS(Int)= 0.03146510 Iteration 11 RMS(Cart)= 0.01704497 RMS(Int)= 0.02088072 Iteration 12 RMS(Cart)= 0.01166793 RMS(Int)= 0.01816640 Iteration 13 RMS(Cart)= 0.00076942 RMS(Int)= 0.01815112 Iteration 14 RMS(Cart)= 0.00000408 RMS(Int)= 0.01815112 Iteration 15 RMS(Cart)= 0.00000022 RMS(Int)= 0.01815112 ITry= 3 IFail=0 DXMaxC= 8.29D+00 DCOld= 9.02D+00 DXMaxT= 4.97D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.46649656 RMS(Int)= 0.33828979 Iteration 2 RMS(Cart)= 0.38810949 RMS(Int)= 0.24725845 Iteration 3 RMS(Cart)= 0.31789218 RMS(Int)= 0.17810570 Iteration 4 RMS(Cart)= 0.21105476 RMS(Int)= 0.13072571 Iteration 5 RMS(Cart)= 0.16424482 RMS(Int)= 0.09595552 Iteration 6 RMS(Cart)= 0.05161895 RMS(Int)= 0.07087220 Iteration 7 RMS(Cart)= 0.03569722 RMS(Int)= 0.05221472 Iteration 8 RMS(Cart)= 0.02097171 RMS(Int)= 0.03707481 Iteration 9 RMS(Cart)= 0.01694262 RMS(Int)= 0.02350160 Iteration 10 RMS(Cart)= 0.01693661 RMS(Int)= 0.01453529 Iteration 11 RMS(Cart)= 0.00470162 RMS(Int)= 0.01403480 Iteration 12 RMS(Cart)= 0.00016572 RMS(Int)= 0.01403446 Iteration 13 RMS(Cart)= 0.00000227 RMS(Int)= 0.01403446 Iteration 14 RMS(Cart)= 0.00000009 RMS(Int)= 0.01403446 ITry= 4 IFail=0 DXMaxC= 7.43D+00 DCOld= 8.29D+00 DXMaxT= 4.97D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.43963190 RMS(Int)= 0.27723180 Iteration 2 RMS(Cart)= 0.37731890 RMS(Int)= 0.19167488 Iteration 3 RMS(Cart)= 0.27040892 RMS(Int)= 0.13151618 Iteration 4 RMS(Cart)= 0.16071585 RMS(Int)= 0.09171031 Iteration 5 RMS(Cart)= 0.08765826 RMS(Int)= 0.06398884 Iteration 6 RMS(Cart)= 0.03659330 RMS(Int)= 0.04476674 Iteration 7 RMS(Cart)= 0.02002894 RMS(Int)= 0.02950215 Iteration 8 RMS(Cart)= 0.01680702 RMS(Int)= 0.01602379 Iteration 9 RMS(Cart)= 0.01304594 RMS(Int)= 0.01047799 Iteration 10 RMS(Cart)= 0.00101783 RMS(Int)= 0.01042735 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.01042735 Iteration 12 RMS(Cart)= 0.00000003 RMS(Int)= 0.01042735 ITry= 5 IFail=0 DXMaxC= 6.47D+00 DCOld= 7.43D+00 DXMaxT= 4.97D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.41248462 RMS(Int)= 0.21712079 Iteration 2 RMS(Cart)= 0.34243568 RMS(Int)= 0.13844971 Iteration 3 RMS(Cart)= 0.21381698 RMS(Int)= 0.08899953 Iteration 4 RMS(Cart)= 0.12430799 RMS(Int)= 0.05755438 Iteration 5 RMS(Cart)= 0.03702995 RMS(Int)= 0.03730104 Iteration 6 RMS(Cart)= 0.01917384 RMS(Int)= 0.02194877 Iteration 7 RMS(Cart)= 0.01666431 RMS(Int)= 0.00910608 Iteration 8 RMS(Cart)= 0.00579420 RMS(Int)= 0.00733694 Iteration 9 RMS(Cart)= 0.00020359 RMS(Int)= 0.00733412 Iteration 10 RMS(Cart)= 0.00000054 RMS(Int)= 0.00733412 ITry= 6 IFail=0 DXMaxC= 5.42D+00 DCOld= 6.47D+00 DXMaxT= 4.97D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.38521116 RMS(Int)= 0.15835012 Iteration 2 RMS(Cart)= 0.28284318 RMS(Int)= 0.09014847 Iteration 3 RMS(Cart)= 0.16180358 RMS(Int)= 0.05222916 Iteration 4 RMS(Cart)= 0.03776072 RMS(Int)= 0.03011721 Iteration 5 RMS(Cart)= 0.01867972 RMS(Int)= 0.01468458 Iteration 6 RMS(Cart)= 0.01461791 RMS(Int)= 0.00494124 Iteration 7 RMS(Cart)= 0.00131870 RMS(Int)= 0.00476243 Iteration 8 RMS(Cart)= 0.00000390 RMS(Int)= 0.00476243 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00476243 ITry= 7 IFail=0 DXMaxC= 4.34D+00 DCOld= 5.42D+00 DXMaxT= 4.97D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.35489205 RMS(Int)= 0.10226639 Iteration 2 RMS(Cart)= 0.20767674 RMS(Int)= 0.04846892 Iteration 3 RMS(Cart)= 0.05672374 RMS(Int)= 0.02310934 Iteration 4 RMS(Cart)= 0.01824636 RMS(Int)= 0.00762861 Iteration 5 RMS(Cart)= 0.00741840 RMS(Int)= 0.00274603 Iteration 6 RMS(Cart)= 0.00034792 RMS(Int)= 0.00272402 Iteration 7 RMS(Cart)= 0.00000039 RMS(Int)= 0.00272402 ITry= 8 IFail=0 DXMaxC= 3.23D+00 DCOld= 4.34D+00 DXMaxT= 4.97D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.29094708 RMS(Int)= 0.05126239 Iteration 2 RMS(Cart)= 0.10085868 RMS(Int)= 0.01652488 Iteration 3 RMS(Cart)= 0.01864693 RMS(Int)= 0.00206440 Iteration 4 RMS(Cart)= 0.00170650 RMS(Int)= 0.00123543 Iteration 5 RMS(Cart)= 0.00000894 RMS(Int)= 0.00123542 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123542 ITry= 9 IFail=0 DXMaxC= 2.15D+00 DCOld= 3.23D+00 DXMaxT= 4.97D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53315 0.00053 0.00021 0.04223 0.00889 2.54203 R2 2.58406 -0.00099 -0.00073 0.03127 0.00532 2.58938 R3 2.84391 0.00064 0.00085 0.11654 0.02416 2.86807 R4 2.90734 -0.00050 -0.00038 0.03133 0.00586 2.91320 R5 2.07213 0.00052 0.00019 0.03365 0.00692 2.07905 R6 2.69101 -0.00029 0.00063 -0.13210 -0.02627 2.66474 R7 2.67841 -0.00086 -0.00086 0.08375 0.01589 2.69429 R8 2.90150 -0.00038 -0.00024 -0.16377 -0.03297 2.86853 R9 2.07682 0.00061 0.00028 0.02823 0.00593 2.08275 R10 2.65999 0.00111 0.00063 0.14976 0.03058 2.69057 R11 2.84060 -0.00020 -0.00013 -0.09019 -0.01772 2.82288 R12 2.07531 0.00038 0.00014 0.02342 0.00483 2.08014 R13 2.71485 0.00020 0.00024 0.07087 0.01441 2.72926 R14 2.05002 0.00003 -0.00011 -0.00544 -0.00120 2.04882 R15 2.71076 -0.00077 0.00129 0.00645 0.00258 2.71334 R16 1.85122 -0.00014 0.00000 -0.06688 -0.01338 1.83785 R17 1.83333 -0.00009 -0.00003 0.00034 0.00004 1.83337 R18 2.54824 0.00045 -0.00054 0.00357 0.00017 2.54841 R19 2.28638 0.00014 0.00030 0.00313 0.00093 2.28731 R20 2.72472 0.00023 0.00026 -0.03618 -0.00697 2.71775 R21 2.06400 -0.00005 -0.00016 -0.00450 -0.00106 2.06294 R22 2.06533 0.00065 0.00041 0.04295 0.00900 2.07433 R23 2.05968 0.00041 -0.00006 -0.00628 -0.00131 2.05837 R24 2.91194 -0.00081 -0.00143 0.14657 0.02975 2.94169 R25 2.06608 0.00039 0.00001 0.08851 0.01771 2.08379 R26 2.70046 0.00097 0.00065 -0.10238 -0.01990 2.68056 R27 2.87517 0.00070 -0.00030 0.13559 0.02682 2.90199 R28 2.92495 -0.00058 0.00058 -0.07860 -0.01542 2.90953 R29 2.06402 0.00078 0.00076 0.03886 0.00853 2.07255 R30 2.66437 0.00128 -0.00016 0.04823 0.01098 2.67536 R31 2.68656 -0.00032 -0.00113 0.01057 0.00098 2.68754 R32 2.89903 0.00014 -0.00045 -0.07290 -0.01766 2.88138 R33 2.07458 0.00015 0.00040 0.02290 0.00498 2.07956 R34 2.68545 -0.00004 -0.00028 -0.05243 -0.01077 2.67469 R35 2.95741 -0.00025 0.00035 0.01028 0.00209 2.95951 R36 2.06276 0.00065 0.00047 0.06527 0.01352 2.07628 R37 2.70578 0.00053 -0.00001 0.13336 0.02667 2.73244 R38 2.05404 0.00021 0.00016 0.00423 0.00101 2.05505 R39 2.71507 0.00039 -0.00246 -0.00358 -0.00318 2.71190 R40 1.83619 -0.00076 0.00001 -0.08353 -0.01669 1.81950 R41 1.83959 0.00048 0.00039 0.07429 0.01525 1.85484 R42 2.52159 0.00156 0.00148 0.10481 0.02244 2.54404 R43 2.29353 0.00011 -0.00008 -0.01362 -0.00281 2.29073 R44 2.72162 0.00030 -0.00031 0.05778 0.01124 2.73286 R45 2.06464 0.00013 0.00012 -0.00025 0.00007 2.06471 R46 2.05854 0.00025 0.00022 0.00938 0.00209 2.06063 R47 2.06430 0.00019 0.00016 0.00864 0.00189 2.06619 R48 2.89854 0.00035 0.00169 -0.00649 0.00035 2.89889 R49 2.07614 -0.00005 -0.00072 0.01388 0.00205 2.07819 R50 2.69810 0.00021 0.00324 -0.25881 -0.04813 2.64998 R51 2.87524 -0.00030 -0.00029 0.03892 0.00749 2.88273 R52 2.93236 0.00030 0.00061 0.04124 0.00840 2.94076 R53 2.06264 0.00036 0.00062 -0.01353 -0.00208 2.06056 R54 2.69711 -0.00065 0.00123 -0.03130 -0.00549 2.69162 R55 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-0.99080 D235 1.13426 -0.00014 -0.00261 -0.11110 -0.02403 1.11023 D236 1.21038 -0.00014 -0.00345 -0.31259 -0.06609 1.14428 D237 -2.98404 -0.00017 -0.00358 -0.37623 -0.07971 -3.06375 D238 -0.90712 -0.00016 -0.00236 -0.26773 -0.05560 -0.96272 D239 1.10477 -0.00041 -0.00184 0.61298 0.11945 1.22422 D240 -1.10722 -0.00025 -0.00100 0.71700 0.14369 -0.96353 D241 3.12183 -0.00020 -0.00084 0.52755 0.10469 -3.05666 D242 -0.01657 0.00015 -0.00019 0.14559 0.02895 0.01238 D243 -3.12375 -0.00013 -0.00125 0.14519 0.02777 -3.09598 Item Value Threshold Converged? Maximum Force 0.001806 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 2.147315 0.001800 NO RMS Displacement 0.337507 0.001200 NO Predicted change in Energy=-4.001252D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:34:58 2014, MaxMem= 1048576000 cpu: 6.6 (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 -7.425991 -0.094634 0.955097 2 6 0 -5.852205 0.315199 -0.756474 3 6 0 -6.539124 1.681014 -0.954518 4 6 0 -8.040339 1.472800 -0.869601 5 6 0 -8.347474 0.685786 0.362361 6 1 0 -6.280966 2.035810 -1.965553 7 1 0 -8.505111 2.469576 -0.823758 8 1 0 -9.324762 0.754795 0.826698 9 1 0 -6.194964 -0.334302 -1.575667 10 8 0 -6.160659 -0.303521 0.472541 11 8 0 -4.440929 0.336400 -0.958062 12 8 0 -6.204941 2.628058 0.054743 13 1 0 -5.413884 3.100768 -0.256098 14 8 0 -8.438315 0.790271 -2.078595 15 1 0 -9.350990 0.485596 -1.954331 16 6 0 -7.788413 -0.822521 2.236619 17 8 0 -7.264237 -2.018984 2.571773 18 8 0 -8.600414 -0.319327 2.979919 19 6 0 -6.422733 -2.849219 1.752683 20 1 0 -6.361808 -3.795329 2.293873 21 1 0 -6.882140 -3.037353 0.773670 22 1 0 -5.429197 -2.424600 1.614717 23 6 0 -2.302239 -0.374893 -0.200905 24 6 0 -0.831240 1.382224 -0.885313 25 6 0 -1.592473 2.320554 0.068943 26 6 0 -3.097869 2.079233 0.047922 27 6 0 -3.503059 0.567505 0.104305 28 1 0 -1.694794 -0.533307 0.705655 29 1 0 -1.391812 3.345998 -0.276309 30 1 0 -3.515727 2.561729 0.942228 31 1 0 -3.950865 0.311308 1.061620 32 1 0 -0.621190 1.907721 -1.824772 33 8 0 -1.506522 0.187169 -1.231945 34 8 0 0.387620 1.037929 -0.238431 35 8 0 -1.174321 2.228760 1.418028 36 1 0 -0.232904 2.026789 1.419115 37 8 0 -3.644661 2.708589 -1.133473 38 1 0 -4.276204 2.044445 -1.484879 39 6 0 -2.842187 -1.756289 -0.598994 40 8 0 -2.152704 -2.328970 -1.603499 41 8 0 -3.768981 -2.295126 -0.033186 42 6 0 -2.601838 -3.650979 -1.980291 43 1 0 -3.649166 -3.617226 -2.289693 44 1 0 -1.957600 -3.943866 -2.809888 45 1 0 -2.494659 -4.340208 -1.138293 46 6 0 2.691012 0.926752 -0.785470 47 6 0 3.551963 -0.895641 0.407967 48 6 0 2.724397 -1.741045 -0.603041 49 6 0 1.298354 -1.210481 -0.750778 50 6 0 1.310032 0.324948 -1.075241 51 1 0 3.376939 0.678483 -1.608437 52 1 0 2.674602 -2.764560 -0.207013 53 1 0 0.831593 -1.708478 -1.608225 54 1 0 1.070129 0.452285 -2.131051 55 1 0 3.410846 -1.257596 1.426813 56 8 0 3.139279 0.466573 0.461027 57 8 0 4.921093 -0.891819 0.060539 58 8 0 3.288422 -1.754694 -1.906315 59 1 0 4.028964 -2.376451 -1.875615 60 8 0 0.562100 -1.556493 0.436212 61 1 0 0.126072 -0.746812 0.737767 62 6 0 2.484755 2.438172 -0.797552 63 8 0 2.991891 3.050765 0.282318 64 8 0 1.883814 2.988363 -1.697168 65 6 0 2.761993 4.463851 0.348799 66 1 0 3.244039 4.979301 -0.487879 67 1 0 1.689368 4.679675 0.315982 68 1 0 3.182570 4.783919 1.304026 69 6 0 7.059648 -1.972616 0.400398 70 6 0 7.642360 0.228278 -0.325541 71 6 0 7.077868 0.932113 0.869478 72 6 0 6.365443 -0.049607 1.850234 73 6 0 5.873678 -1.287671 1.085697 74 1 0 7.459443 -2.699822 1.114950 75 1 0 6.309785 1.655823 0.514460 76 1 0 7.139339 -0.361291 2.564564 77 1 0 5.392667 -2.005073 1.757503 78 1 0 6.797763 0.073185 -1.014681 79 8 0 8.145128 -1.079517 0.081797 80 8 0 8.664786 0.886590 -0.961994 81 1 0 9.109059 1.489510 -0.354513 82 8 0 8.208650 1.568405 1.380597 83 1 0 7.979391 2.189837 2.082366 84 8 0 5.365607 0.593349 2.595541 85 1 0 4.612767 0.823394 2.013079 86 6 0 6.579599 -2.690101 -0.873703 87 8 0 7.358474 -2.497138 -1.942406 88 8 0 5.596767 -3.397334 -0.887415 89 1 0 8.094252 -1.918778 -1.625578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326769 0.0224834 0.0211306 Leave Link 202 at Sat Mar 29 12:34:58 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7762.2494399540 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:34:58 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.09D-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= 714 714 714 714 716 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:35:01 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:35:01 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.011996 -0.015806 -0.015018 Rot= 0.999994 -0.003267 0.000595 0.000458 Ang= -0.38 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= -2856.82894082661 Leave Link 401 at Sat Mar 29 12:35:07 2014, MaxMem= 1048576000 cpu: 44.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.23989675789 DIIS: error= 1.25D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.23989675789 IErMin= 1 ErrMin= 1.25D-02 ErrMax= 1.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-01 BMatP= 3.76D-01 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.83D-03 MaxDP=1.22D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.82D-03 CP: 9.90D-01 E= -2855.92305005185 Delta-E= 0.316846706033 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.72D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.23989675789 IErMin= 1 ErrMin= 1.25D-02 ErrMax= 1.72D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D+00 BMatP= 3.76D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D+00 0.200D+00 Coeff: 0.800D+00 0.200D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.40D-03 MaxDP=1.15D-01 DE= 3.17D-01 OVMax= 1.04D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.16D-03 CP: 9.93D-01 4.29D-01 E= -2856.81242641800 Delta-E= -0.889376366149 Rises=F Damp=F DIIS: error= 5.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.81242641800 IErMin= 3 ErrMin= 5.79D-03 ErrMax= 5.79D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-01 BMatP= 3.76D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-01 0.234D+00 0.723D+00 Coeff: 0.422D-01 0.234D+00 0.723D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.98D-04 MaxDP=5.31D-02 DE=-8.89D-01 OVMax= 3.97D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.34D-04 CP: 9.90D-01 5.59D-01 7.58D-01 E= -2856.91338806965 Delta-E= -0.100961651646 Rises=F Damp=F DIIS: error= 2.76D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.91338806965 IErMin= 4 ErrMin= 2.76D-03 ErrMax= 2.76D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.44D-02 BMatP= 1.63D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-01 0.100D+00 0.390D+00 0.532D+00 Coeff: -0.228D-01 0.100D+00 0.390D+00 0.532D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=2.41D-02 DE=-1.01D-01 OVMax= 1.60D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.02D-04 CP: 9.91D-01 5.72D-01 7.94D-01 5.25D-01 E= -2856.93096008586 Delta-E= -0.017572016208 Rises=F Damp=F DIIS: error= 6.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93096008586 IErMin= 5 ErrMin= 6.38D-04 ErrMax= 6.38D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-03 BMatP= 2.44D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.968D-02 0.204D-01 0.115D+00 0.270D+00 0.605D+00 Coeff: -0.968D-02 0.204D-01 0.115D+00 0.270D+00 0.605D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=5.01D-03 DE=-1.76D-02 OVMax= 8.18D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.46D-05 CP: 9.91D-01 5.70D-01 8.00D-01 5.85D-01 6.03D-01 E= -2856.93228837019 Delta-E= -0.001328284332 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93228837019 IErMin= 6 ErrMin= 4.12D-04 ErrMax= 4.12D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.97D-04 BMatP= 2.03D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-02 0.489D-02 0.373D-01 0.117D+00 0.355D+00 0.489D+00 Coeff: -0.363D-02 0.489D-02 0.373D-01 0.117D+00 0.355D+00 0.489D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=2.48D-03 DE=-1.33D-03 OVMax= 4.15D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.33D-05 CP: 9.91D-01 5.69D-01 8.00D-01 5.93D-01 6.55D-01 CP: 4.98D-01 E= -2856.93249268764 Delta-E= -0.000204317452 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93249268764 IErMin= 7 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.21D-05 BMatP= 2.97D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.550D-03 0.833D-02 0.395D-01 0.148D+00 0.312D+00 Coeff-Com: 0.493D+00 Coeff: -0.113D-02 0.550D-03 0.833D-02 0.395D-01 0.148D+00 0.312D+00 Coeff: 0.493D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=8.47D-04 DE=-2.04D-04 OVMax= 1.61D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2856.93262145088 Delta-E= -0.000128763235 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93262145088 IErMin= 1 ErrMin= 5.97D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-05 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=8.47D-04 DE=-1.29D-04 OVMax= 1.08D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 1.00D+00 E= -2856.93262080689 Delta-E= 0.000000643984 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.93262145088 IErMin= 1 ErrMin= 5.97D-05 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-05 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D+00 0.465D+00 Coeff: 0.535D+00 0.465D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=6.25D-04 DE= 6.44D-07 OVMax= 1.17D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.10D-06 CP: 1.00D+00 9.63D-01 E= -2856.93262885719 Delta-E= -0.000008050300 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93262885719 IErMin= 1 ErrMin= 5.97D-05 ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-06 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-01 0.318D+00 0.634D+00 Coeff: 0.487D-01 0.318D+00 0.634D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=3.08D-04 DE=-8.05D-06 OVMax= 5.29D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 9.81D-01 6.97D-01 E= -2856.93263087991 Delta-E= -0.000002022714 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93263087991 IErMin= 4 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.76D-07 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.176D+00 0.408D+00 0.417D+00 Coeff: -0.177D-02 0.176D+00 0.408D+00 0.417D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=7.11D-05 DE=-2.02D-06 OVMax= 1.15D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 9.83D-01 7.04D-01 4.57D-01 E= -2856.93263116763 Delta-E= -0.000000287722 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93263116763 IErMin= 5 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.17D-09 BMatP= 3.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.861D-01 0.203D+00 0.234D+00 0.480D+00 Coeff: -0.300D-02 0.861D-01 0.203D+00 0.234D+00 0.480D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=8.43D-06 DE=-2.88D-07 OVMax= 1.08D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.01D-08 CP: 1.00D+00 9.83D-01 7.04D-01 4.59D-01 6.15D-01 E= -2856.93263117540 Delta-E= -0.000000007771 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93263117540 IErMin= 6 ErrMin= 4.87D-07 ErrMax= 4.87D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-10 BMatP= 9.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.326D-01 0.774D-01 0.912D-01 0.224D+00 0.576D+00 Coeff: -0.130D-02 0.326D-01 0.774D-01 0.912D-01 0.224D+00 0.576D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=2.97D-06 DE=-7.77D-09 OVMax= 3.76D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 9.83D-01 7.04D-01 4.60D-01 6.36D-01 CP: 8.97D-01 E= -2856.93263117531 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.93263117540 IErMin= 7 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-10 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.266D-02 0.658D-02 0.909D-02 0.441D-01 0.400D+00 Coeff-Com: 0.538D+00 Coeff: -0.207D-03 0.266D-02 0.658D-02 0.909D-02 0.441D-01 0.400D+00 Coeff: 0.538D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.81D-06 DE= 8.37D-11 OVMax= 2.37D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.63D-09 CP: 1.00D+00 9.83D-01 7.04D-01 4.61D-01 6.46D-01 CP: 9.58D-01 6.67D-01 E= -2856.93263117539 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.93263117540 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-04-0.255D-02-0.588D-02-0.608D-02-0.131D-02 0.173D+00 Coeff-Com: 0.328D+00 0.515D+00 Coeff: 0.357D-04-0.255D-02-0.588D-02-0.608D-02-0.131D-02 0.173D+00 Coeff: 0.328D+00 0.515D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.91D-09 MaxDP=5.95D-07 DE=-7.82D-11 OVMax= 7.18D-07 SCF Done: E(RB3LYP) = -2856.93263118 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0086 KE= 2.832590013138D+03 PE=-2.221736639570D+04 EE= 8.765594311433D+03 Leave Link 502 at Sat Mar 29 12:38:57 2014, MaxMem= 1048576000 cpu: 1834.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:38:58 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:38:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:39:54 2014, MaxMem= 1048576000 cpu: 446.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.78656661D+00 4.66134312D-01-2.83525329D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003600891 -0.006020667 -0.000355736 2 6 0.003700554 -0.006485099 -0.014818667 3 6 0.005385373 0.003037279 0.006701512 4 6 -0.005915561 -0.001155656 -0.006659075 5 6 -0.000665433 -0.003162659 0.005263567 6 1 -0.001517853 -0.000368603 0.001753560 7 1 -0.000171080 -0.002210114 0.000912847 8 1 0.000934371 0.000860497 0.001011030 9 1 -0.002279779 0.000968329 0.002780309 10 8 -0.000150662 0.004066811 0.008169797 11 8 -0.008919709 -0.002758227 0.001201809 12 8 0.000130456 -0.002840723 -0.003837799 13 1 0.002707547 0.001797779 0.000076013 14 8 0.001450508 0.002889664 0.002030875 15 1 0.000143632 -0.000478850 0.000160695 16 6 0.001628929 -0.000393548 -0.001716166 17 8 0.000846439 0.003553025 0.001085831 18 8 -0.001985476 -0.000096576 0.001308009 19 6 -0.001762499 0.000410166 -0.005145315 20 1 0.000220746 0.000474324 0.000716990 21 1 0.001176936 0.001832456 0.001025891 22 1 -0.000874934 0.000433478 -0.000157358 23 6 -0.008409949 0.006365118 0.002772234 24 6 0.000858237 -0.009791995 0.000948221 25 6 0.004696321 0.011402682 0.001798817 26 6 -0.006885372 0.006553950 -0.002189881 27 6 0.001554108 -0.002589702 -0.005719098 28 1 -0.006686925 0.002508686 -0.000536030 29 1 -0.004175084 -0.000754351 -0.002968478 30 1 0.001800995 0.001272601 -0.002253074 31 1 -0.000186099 -0.000145491 0.000963021 32 1 -0.000660095 -0.005517183 0.000710643 33 8 -0.005203952 0.002687139 -0.006249635 34 8 -0.003576287 -0.001018085 -0.003276688 35 8 -0.009806886 -0.008466298 0.005969325 36 1 0.008264777 -0.001222756 -0.001375233 37 8 0.001243429 -0.002258514 0.011675405 38 1 0.013853821 -0.000239394 -0.005163950 39 6 0.007606044 -0.006627737 -0.008016811 40 8 -0.002774132 0.003698662 0.003743050 41 8 0.002675130 0.001681412 0.003383472 42 6 0.001217949 0.003930624 0.001450689 43 1 0.000111330 -0.000456436 -0.000273995 44 1 -0.000503058 -0.000078179 0.000501630 45 1 0.000038915 0.000118741 -0.000553096 46 6 -0.009599571 0.013015710 -0.011761342 47 6 0.001766009 0.007081160 -0.000300746 48 6 0.003997350 -0.005978991 -0.002863219 49 6 -0.009750299 -0.001493419 0.004753374 50 6 0.005043314 -0.008820018 0.003537049 51 1 0.000926713 -0.001813804 0.003462156 52 1 -0.000793363 0.001464000 0.000756859 53 1 0.001391927 -0.002732192 0.002396567 54 1 -0.002365463 0.004035831 0.000801247 55 1 -0.000388410 -0.003089066 0.000745005 56 8 0.001949536 -0.004524121 0.008950112 57 8 0.005707022 -0.008283269 0.008917167 58 8 -0.003833346 0.004062684 0.002849174 59 1 0.007357308 -0.002500773 -0.000022665 60 8 0.010209960 0.003392008 -0.007127766 61 1 0.003928555 0.004741426 0.000681317 62 6 0.001564290 -0.000936867 0.001297577 63 8 0.000784548 -0.002208120 -0.002549177 64 8 0.005035279 0.003363243 0.001409725 65 6 -0.001997593 0.005757242 0.000786665 66 1 0.000618685 -0.000884672 0.001043068 67 1 0.000655748 -0.000611214 0.000243416 68 1 0.000299558 0.000101505 -0.001495859 69 6 0.005756551 0.004173412 -0.002295395 70 6 -0.004821047 -0.012464657 -0.019570015 71 6 -0.014850919 0.007844703 -0.001326723 72 6 0.010121106 0.003417686 -0.004612505 73 6 -0.010704567 0.007567481 -0.004864317 74 1 0.002845495 -0.002169292 -0.004144085 75 1 0.006373892 -0.002508242 0.003451815 76 1 -0.002664777 -0.001479883 0.000532658 77 1 -0.000506282 0.001394927 0.001183844 78 1 0.008691977 -0.001982601 -0.005888723 79 8 -0.008291543 -0.005782133 0.001145844 80 8 -0.007458518 -0.005271119 -0.017353753 81 1 -0.000212079 0.000551498 0.012387097 82 8 0.011645316 0.013797748 0.022179041 83 1 -0.003599043 0.001558316 0.003801541 84 8 -0.007720646 0.001313788 0.004577169 85 1 0.004484561 0.000385071 -0.001802389 86 6 0.004991007 -0.007956860 0.000623322 87 8 0.001054222 0.002617092 0.004386653 88 8 -0.002925121 -0.002328919 -0.003098030 89 1 -0.000252169 -0.001222879 -0.002671909 ------------------------------------------------------------------- Cartesian Forces: Max 0.022179041 RMS 0.005171687 Leave Link 716 at Sat Mar 29 12:39:54 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032174408 RMS 0.004671350 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 = .46713D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 42 41 DE= 3.66D-02 DEPred=-4.00D-03 R=-9.14D+00 Trust test=-9.14D+00 RLast= 2.82D+00 DXMaxT set to 2.48D-01 ITU= -1 1 0 0 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93955. Iteration 1 RMS(Cart)= 0.29050385 RMS(Int)= 0.04883942 Iteration 2 RMS(Cart)= 0.08405331 RMS(Int)= 0.01483469 Iteration 3 RMS(Cart)= 0.01752080 RMS(Int)= 0.00122528 Iteration 4 RMS(Cart)= 0.00124238 RMS(Int)= 0.00007021 Iteration 5 RMS(Cart)= 0.00000463 RMS(Int)= 0.00007016 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007016 ITry= 1 IFail=0 DXMaxC= 2.03D+00 DCOld= 1.00D+10 DXMaxT= 2.48D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54203 -0.00380 -0.00835 0.00000 -0.00836 2.53367 R2 2.58938 0.00032 -0.00500 0.00000 -0.00499 2.58439 R3 2.86807 -0.00524 -0.02270 0.00000 -0.02270 2.84538 R4 2.91320 -0.00024 -0.00550 0.00000 -0.00550 2.90770 R5 2.07905 -0.00193 -0.00650 0.00000 -0.00650 2.07255 R6 2.66474 0.00480 0.02468 0.00000 0.02471 2.68945 R7 2.69429 0.00068 -0.01493 0.00000 -0.01493 2.67937 R8 2.86853 0.00739 0.03097 0.00000 0.03097 2.89951 R9 2.08275 -0.00208 -0.00557 0.00000 -0.00557 2.07718 R10 2.69057 -0.00269 -0.02873 0.00000 -0.02873 2.66184 R11 2.82288 0.00479 0.01665 0.00000 0.01663 2.83951 R12 2.08014 -0.00189 -0.00453 0.00000 -0.00453 2.07560 R13 2.72926 -0.00341 -0.01354 0.00000 -0.01354 2.71572 R14 2.04882 -0.00035 0.00113 0.00000 0.00113 2.04995 R15 2.71334 0.00602 -0.00243 0.00000 -0.00243 2.71091 R16 1.83785 0.00305 0.01257 0.00000 0.01257 1.85041 R17 1.83337 0.00004 -0.00004 0.00000 -0.00004 1.83333 R18 2.54841 -0.00672 -0.00016 0.00000 -0.00016 2.54825 R19 2.28731 0.00210 -0.00087 0.00000 -0.00087 2.28643 R20 2.71775 -0.00052 0.00655 0.00000 0.00655 2.72430 R21 2.06294 -0.00004 0.00099 0.00000 0.00099 2.06393 R22 2.07433 -0.00172 -0.00845 0.00000 -0.00845 2.06587 R23 2.05837 -0.00061 0.00123 0.00000 0.00123 2.05960 R24 2.94169 -0.00442 -0.02796 0.00000 -0.02807 2.91362 R25 2.08379 -0.00448 -0.01664 0.00000 -0.01664 2.06715 R26 2.68056 0.00211 0.01870 0.00000 0.01871 2.69927 R27 2.90199 -0.00504 -0.02520 0.00000 -0.02520 2.87679 R28 2.90953 0.00422 0.01449 0.00000 0.01450 2.92403 R29 2.07255 -0.00338 -0.00802 0.00000 -0.00802 2.06453 R30 2.67536 -0.00063 -0.01032 0.00000 -0.01041 2.66495 R31 2.68754 0.00843 -0.00093 0.00000 -0.00093 2.68662 R32 2.88138 -0.00115 0.01659 0.00000 0.01675 2.89813 R33 2.07956 -0.00053 -0.00468 0.00000 -0.00468 2.07488 R34 2.67469 0.00455 0.01012 0.00000 0.01012 2.68480 R35 2.95951 0.00497 -0.00197 0.00000 -0.00195 2.95755 R36 2.07628 -0.00196 -0.01270 0.00000 -0.01270 2.06358 R37 2.73244 -0.01211 -0.02505 0.00000 -0.02505 2.70739 R38 2.05505 0.00096 -0.00095 0.00000 -0.00095 2.05410 R39 2.71190 0.00518 0.00298 0.00000 0.00298 2.71488 R40 1.81950 0.00834 0.01568 0.00000 0.01568 1.83519 R41 1.85484 -0.00690 -0.01433 0.00000 -0.01433 1.84051 R42 2.54404 -0.00768 -0.02109 0.00000 -0.02109 2.52295 R43 2.29073 -0.00121 0.00264 0.00000 0.00264 2.29336 R44 2.73286 -0.00377 -0.01056 0.00000 -0.01056 2.72230 R45 2.06471 -0.00004 -0.00007 0.00000 -0.00007 2.06464 R46 2.06063 -0.00066 -0.00197 0.00000 -0.00197 2.05866 R47 2.06619 -0.00050 -0.00178 0.00000 -0.00178 2.06441 R48 2.89889 0.00956 -0.00033 0.00000 -0.00032 2.89857 R49 2.07819 -0.00160 -0.00193 0.00000 -0.00193 2.07626 R50 2.64998 0.00936 0.04522 0.00000 0.04520 2.69517 R51 2.88273 0.00359 -0.00704 0.00000 -0.00704 2.87569 R52 2.94076 -0.00544 -0.00789 0.00000 -0.00787 2.93290 R53 2.06056 0.00177 0.00196 0.00000 0.00196 2.06252 R54 2.69162 0.00254 0.00516 0.00000 0.00519 2.69680 R55 2.66929 -0.00120 -0.00467 0.00000 -0.00467 2.66462 R56 2.88882 0.00142 0.00363 0.00000 0.00361 2.89243 R57 2.07603 -0.00105 -0.00192 0.00000 -0.00192 2.07411 R58 2.68370 -0.00121 -0.01035 0.00000 -0.01035 2.67335 R59 2.96570 0.00132 -0.01174 0.00000 -0.01175 2.95395 R60 2.07102 -0.00123 -0.00137 0.00000 -0.00137 2.06965 R61 2.71933 -0.01451 -0.02685 0.00000 -0.02685 2.69248 R62 2.06015 0.00022 0.00272 0.00000 0.00272 2.06288 R63 2.74828 -0.01506 -0.04765 0.00000 -0.04765 2.70063 R64 1.82818 0.00724 0.01034 0.00000 0.01034 1.83852 R65 1.82888 0.00241 0.00626 0.00000 0.00626 1.83514 R66 2.53433 -0.00047 0.00735 0.00000 0.00735 2.54169 R67 2.29362 -0.00201 -0.00540 0.00000 -0.00540 2.28823 R68 2.70837 0.00439 0.01846 0.00000 0.01846 2.72683 R69 2.06844 -0.00094 -0.00476 0.00000 -0.00476 2.06368 R70 2.06852 -0.00077 -0.00408 0.00000 -0.00408 2.06444 R71 2.06300 -0.00116 -0.00438 0.00000 -0.00438 2.05861 R72 2.89400 0.01018 0.03049 0.00000 0.03043 2.92443 R73 2.06944 -0.00022 0.00161 0.00000 0.00161 2.07106 R74 2.72370 -0.00774 -0.01802 0.00000 -0.01805 2.70565 R75 2.90832 0.00388 0.01281 0.00000 0.01281 2.92113 R76 2.82961 0.03217 0.08253 0.00000 0.08259 2.91220 R77 2.08068 -0.00270 -0.01012 0.00000 -0.01012 2.07057 R78 2.75734 0.00309 -0.00434 0.00000 -0.00434 2.75299 R79 2.59368 -0.00568 0.00228 0.00000 0.00228 2.59596 R80 2.94773 -0.00239 -0.03897 0.00000 -0.03893 2.90880 R81 2.10409 -0.00713 -0.02871 0.00000 -0.02871 2.07538 R82 2.63532 0.02305 0.05811 0.00000 0.05811 2.69344 R83 2.90253 0.00048 0.00061 0.00000 0.00059 2.90312 R84 2.07554 -0.00111 -0.00528 0.00000 -0.00528 2.07026 R85 2.65138 0.00456 0.02291 0.00000 0.02291 2.67429 R86 2.06781 0.00004 0.00299 0.00000 0.00299 2.07080 R87 1.82231 0.00805 0.02139 0.00000 0.02139 1.84371 R88 1.82358 0.00462 0.01104 0.00000 0.01104 1.83462 R89 1.85053 -0.00229 0.00024 0.00000 0.00024 1.85077 R90 2.52546 -0.00071 0.00740 0.00000 0.00740 2.53286 R91 2.28831 0.00377 -0.00356 0.00000 -0.00356 2.28475 R92 1.86715 -0.00176 -0.00861 0.00000 -0.00861 1.85854 A1 2.17225 0.00077 -0.00710 0.00000 -0.00687 2.16538 A2 2.07913 0.00365 0.03968 0.00000 0.03960 2.11873 A3 2.03170 -0.00442 -0.03306 0.00000 -0.03315 1.99856 A4 1.86352 0.00122 0.02738 0.00000 0.02737 1.89089 A5 1.98585 -0.00392 -0.03473 0.00000 -0.03453 1.95131 A6 1.99295 0.00239 -0.01200 0.00000 -0.01195 1.98099 A7 1.89841 0.00059 -0.00608 0.00000 -0.00611 1.89230 A8 1.78430 0.00267 0.06008 0.00000 0.06011 1.84440 A9 1.92440 -0.00210 -0.02531 0.00000 -0.02533 1.89907 A10 1.88805 -0.00065 0.00350 0.00000 0.00363 1.89168 A11 1.87411 0.00024 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D177 2.58375 -0.00262 0.15237 0.00000 0.15239 2.73614 D178 -1.61022 0.00179 0.14319 0.00000 0.14320 -1.46702 D179 0.52245 -0.00355 0.13423 0.00000 0.13421 0.65667 D180 -3.08811 -0.00227 -0.10423 0.00000 -0.10429 3.09079 D181 0.01973 0.00126 -0.00750 0.00000 -0.00744 0.01229 D182 -1.09482 -0.00043 0.08169 0.00000 0.08169 -1.01314 D183 1.00481 0.00005 0.08950 0.00000 0.08950 1.09431 D184 3.08458 0.00082 0.09356 0.00000 0.09357 -3.10504 D185 -2.62246 -0.00227 0.03280 0.00000 0.03282 -2.58964 D186 1.56759 0.00010 0.00445 0.00000 0.00443 1.57203 D187 -0.56024 -0.00028 0.04827 0.00000 0.04829 -0.51195 D188 1.61899 -0.00161 0.05248 0.00000 0.05245 1.67145 D189 -0.47414 0.00076 0.02413 0.00000 0.02406 -0.45007 D190 -2.60197 0.00038 0.06795 0.00000 0.06792 -2.53405 D191 -0.53982 -0.00337 0.00711 0.00000 0.00710 -0.53272 D192 -2.63295 -0.00100 -0.02124 0.00000 -0.02128 -2.65424 D193 1.52240 -0.00137 0.02258 0.00000 0.02257 1.54497 D194 -0.63462 -0.00274 -0.02842 0.00000 -0.02849 -0.66311 D195 -2.68057 -0.00234 -0.03334 0.00000 -0.03337 -2.71394 D196 1.52225 0.00541 0.04439 0.00000 0.04437 1.56662 D197 2.35460 -0.00191 0.09532 0.00000 0.09527 2.44988 D198 -0.81988 -0.00147 0.09362 0.00000 0.09357 -0.72631 D199 -1.88304 0.00239 0.11636 0.00000 0.11640 -1.76664 D200 1.22566 0.00283 0.11465 0.00000 0.11470 1.34036 D201 0.15578 -0.00082 0.05963 0.00000 0.05964 0.21542 D202 -3.01871 -0.00038 0.05793 0.00000 0.05794 -2.96077 D203 1.40134 0.00350 0.18556 0.00000 0.18559 1.58693 D204 -0.65697 0.00218 0.14341 0.00000 0.14336 -0.51361 D205 -2.72283 -0.00394 0.14119 0.00000 0.14122 -2.58161 D206 -0.63024 0.00151 0.15611 0.00000 0.15616 -0.47408 D207 -2.68855 0.00019 0.11397 0.00000 0.11393 -2.57461 D208 1.52877 -0.00593 0.11174 0.00000 0.11179 1.64057 D209 -2.74502 0.00209 0.16165 0.00000 0.16170 -2.58331 D210 1.47986 0.00077 0.11951 0.00000 0.11947 1.59934 D211 -0.58600 -0.00535 0.11729 0.00000 0.11733 -0.46867 D212 1.23999 0.00183 -0.06856 0.00000 -0.06846 1.17153 D213 -0.76727 -0.00593 -0.14603 0.00000 -0.14601 -0.91328 D214 -2.84995 0.00007 -0.10175 0.00000 -0.10168 -2.95163 D215 0.42429 -0.00111 0.13918 0.00000 0.13927 0.56356 D216 2.51982 0.00457 0.17526 0.00000 0.17525 2.69507 D217 -1.70515 0.00115 0.15219 0.00000 0.15211 -1.55304 D218 -0.44879 0.00344 -0.14743 0.00000 -0.14743 -0.59622 D219 1.59271 0.00492 -0.15921 0.00000 -0.15920 1.43351 D220 -2.67479 0.00537 -0.16768 0.00000 -0.16769 -2.84248 D221 1.61985 -0.00005 -0.12404 0.00000 -0.12403 1.49582 D222 -2.62184 0.00143 -0.13582 0.00000 -0.13580 -2.75764 D223 -0.60615 0.00188 -0.14430 0.00000 -0.14429 -0.75045 D224 -2.46782 -0.01018 -0.20050 0.00000 -0.20049 -2.66831 D225 -0.42632 -0.00870 -0.21228 0.00000 -0.21226 -0.63858 D226 1.58937 -0.00825 -0.22076 0.00000 -0.22075 1.36862 D227 2.97725 0.00412 0.39904 0.00000 0.39891 -2.90703 D228 -1.18363 0.00196 0.39960 0.00000 0.39986 -0.78377 D229 0.96456 -0.00426 0.36252 0.00000 0.36239 1.32695 D230 -1.06067 -0.00314 0.05147 0.00000 0.05149 -1.00919 D231 1.01448 0.00021 0.06426 0.00000 0.06433 1.07880 D232 3.11551 0.00109 0.04161 0.00000 0.04160 -3.12607 D233 -3.06595 -0.00524 0.03243 0.00000 0.03241 -3.03354 D234 -0.99080 -0.00189 0.04523 0.00000 0.04525 -0.94555 D235 1.11023 -0.00101 0.02257 0.00000 0.02253 1.13276 D236 1.14428 -0.00374 0.06210 0.00000 0.06211 1.20639 D237 -3.06375 -0.00039 0.07489 0.00000 0.07494 -2.98881 D238 -0.96272 0.00049 0.05224 0.00000 0.05222 -0.91050 D239 1.22422 0.00008 -0.11223 0.00000 -0.11216 1.11207 D240 -0.96353 -0.00375 -0.13500 0.00000 -0.13507 -1.09861 D241 -3.05666 -0.00084 -0.09836 0.00000 -0.09837 3.12816 D242 0.01238 0.00049 -0.02720 0.00000 -0.02720 -0.01482 D243 -3.09598 -0.00010 -0.02609 0.00000 -0.02609 -3.12207 Item Value Threshold Converged? Maximum Force 0.032174 0.000450 NO RMS Force 0.004671 0.000300 NO Maximum Displacement 2.031304 0.001800 NO RMS Displacement 0.317147 0.001200 NO Predicted change in Energy=-3.465191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:39:54 2014, MaxMem= 1048576000 cpu: 1.9 (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 -7.524065 0.093139 0.979858 2 6 0 -5.976710 0.183370 -0.815743 3 6 0 -6.654086 1.485050 -1.278726 4 6 0 -8.167641 1.343540 -1.070491 5 6 0 -8.462037 0.741179 0.274243 6 1 0 -6.472472 1.581009 -2.358559 7 1 0 -8.600891 2.351212 -1.127851 8 1 0 -9.447033 0.846437 0.716353 9 1 0 -6.375200 -0.644806 -1.414227 10 8 0 -6.236192 -0.088225 0.556986 11 8 0 -4.574821 0.169199 -1.027483 12 8 0 -6.218876 2.616758 -0.561830 13 1 0 -5.329094 2.848096 -0.898873 14 8 0 -8.648388 0.527810 -2.151564 15 1 0 -9.517833 0.180515 -1.897295 16 6 0 -7.815477 -0.459972 2.349640 17 8 0 -7.102829 -1.515978 2.791641 18 8 0 -8.644676 0.055588 3.064171 19 6 0 -6.543853 -2.504488 1.903549 20 1 0 -6.598419 -3.446201 2.454067 21 1 0 -7.127714 -2.593476 0.983602 22 1 0 -5.507907 -2.274136 1.655309 23 6 0 -2.416594 -0.430168 -0.196843 24 6 0 -0.910806 1.338509 -0.672168 25 6 0 -1.756613 2.139720 0.346115 26 6 0 -3.246256 1.956830 0.030654 27 6 0 -3.661158 0.447807 0.042817 28 1 0 -1.888211 -0.538515 0.754820 29 1 0 -1.501071 3.202171 0.239107 30 1 0 -3.831564 2.499426 0.775951 31 1 0 -4.107117 0.186597 0.999070 32 1 0 -0.687781 1.942525 -1.554772 33 8 0 -1.570329 0.193177 -1.164096 34 8 0 0.308744 1.006297 -0.021357 35 8 0 -1.563510 1.703691 1.684428 36 1 0 -0.609172 1.751451 1.857829 37 8 0 -3.519134 2.563758 -1.238115 38 1 0 -3.602910 1.836844 -1.880899 39 6 0 -2.805506 -1.838389 -0.624811 40 8 0 -2.242525 -2.226237 -1.771582 41 8 0 -3.532481 -2.529560 0.058274 42 6 0 -2.562399 -3.567330 -2.189215 43 1 0 -3.639452 -3.670179 -2.341098 44 1 0 -2.024157 -3.713942 -3.124942 45 1 0 -2.234860 -4.287822 -1.436196 46 6 0 2.665019 0.940363 -0.532913 47 6 0 3.560916 -1.021272 0.453082 48 6 0 2.675160 -1.761002 -0.584707 49 6 0 1.260068 -1.177862 -0.569745 50 6 0 1.282845 0.358788 -0.855522 51 1 0 3.325809 0.703371 -1.378111 52 1 0 2.619325 -2.811705 -0.272342 53 1 0 0.657734 -1.669304 -1.341220 54 1 0 1.051067 0.548246 -1.905300 55 1 0 3.471973 -1.486245 1.436507 56 8 0 3.169987 0.336111 0.656205 57 8 0 4.891680 -1.077114 -0.009743 58 8 0 3.180567 -1.651367 -1.901467 59 1 0 4.055349 -2.077109 -1.895013 60 8 0 0.715075 -1.463098 0.715428 61 1 0 0.329017 -0.632791 1.038869 62 6 0 2.635422 2.457340 -0.416141 63 8 0 3.462699 2.922772 0.536757 64 8 0 1.983054 3.159452 -1.156194 65 6 0 3.524081 4.360238 0.646811 66 1 0 3.834834 4.801903 -0.302372 67 1 0 2.546490 4.759859 0.926227 68 1 0 4.257489 4.558754 1.427472 69 6 0 7.157482 -1.883863 0.264801 70 6 0 7.558196 0.343282 -0.587378 71 6 0 6.834369 1.046978 0.577005 72 6 0 6.341763 0.038150 1.630079 73 6 0 5.916684 -1.279955 0.965235 74 1 0 7.666472 -2.533783 0.985672 75 1 0 5.973812 1.594748 0.170154 76 1 0 7.198557 -0.186597 2.274740 77 1 0 5.554449 -1.979824 1.726675 78 1 0 6.842619 0.098865 -1.380322 79 8 0 8.134483 -0.905482 -0.106947 80 8 0 8.563009 1.101047 -1.138067 81 1 0 8.940357 1.638758 -0.416705 82 8 0 7.768875 1.959286 1.147873 83 1 0 7.401443 2.243446 2.000385 84 8 0 5.362878 0.612940 2.475130 85 1 0 4.584031 0.838388 1.925798 86 6 0 6.793861 -2.763375 -0.953279 87 8 0 7.631423 -2.609209 -1.988276 88 8 0 5.869713 -3.542860 -0.964420 89 1 0 8.292645 -1.935622 -1.711993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1346218 0.0221393 0.0209312 Leave Link 202 at Sat Mar 29 12:39:54 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7744.1786052755 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:39:54 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 696 697 717 719 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:39:57 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:39:57 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000474 -0.001449 -0.000276 Rot= 1.000000 -0.000432 -0.000180 0.000139 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.011509 0.014430 0.014669 Rot= 0.999996 0.002819 -0.000776 -0.000321 Ang= 0.34 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 6.05D-02 Max alpha theta= 10.909 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 12:40:01 2014, MaxMem= 1048576000 cpu: 28.7 (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= -2856.96903905359 DIIS: error= 1.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96903905359 IErMin= 1 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.520 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=2.09D-03 OVMax= 1.64D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.49D-05 CP: 1.00D+00 E= -2856.96908034399 Delta-E= -0.000041290401 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96908034399 IErMin= 2 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.474D+00 0.526D+00 Coeff-En: 0.344D+00 0.656D+00 Coeff: 0.474D+00 0.526D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.44D-03 DE=-4.13D-05 OVMax= 1.26D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 8.41D-01 E= -2856.96915060762 Delta-E= -0.000070263635 Rises=F Damp=F DIIS: error= 9.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96915060762 IErMin= 3 ErrMin= 9.35D-05 ErrMax= 9.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 1.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-01 0.302D+00 0.663D+00 Coeff: 0.344D-01 0.302D+00 0.663D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.34D-06 MaxDP=5.95D-04 DE=-7.03D-05 OVMax= 7.56D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96929689264 Delta-E= -0.000146285020 Rises=F Damp=F DIIS: error= 8.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96929689264 IErMin= 1 ErrMin= 8.93D-05 ErrMax= 8.93D-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= 0.201 Goal= None Shift= 0.000 RMSDP=5.34D-06 MaxDP=5.95D-04 DE=-1.46D-04 OVMax= 9.19D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -2856.96929283518 Delta-E= 0.000004057460 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96929689264 IErMin= 1 ErrMin= 8.93D-05 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 1.04D-05 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: 0.581D+00 0.419D+00 Coeff-En: 0.607D+00 0.393D+00 Coeff: 0.595D+00 0.405D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=6.50D-04 DE= 4.06D-06 OVMax= 8.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.29D-06 CP: 1.00D+00 9.52D-01 E= -2856.96930438054 Delta-E= -0.000011545357 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96930438054 IErMin= 3 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01 0.264D+00 0.718D+00 Coeff: 0.177D-01 0.264D+00 0.718D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.76D-04 DE=-1.15D-05 OVMax= 2.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.35D-07 CP: 1.00D+00 9.73D-01 7.44D-01 E= -2856.96930602931 Delta-E= -0.000001648767 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96930602931 IErMin= 4 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-02 0.143D+00 0.417D+00 0.444D+00 Coeff: -0.405D-02 0.143D+00 0.417D+00 0.444D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=3.50D-05 DE=-1.65D-06 OVMax= 2.95D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 9.74D-01 7.50D-01 5.01D-01 E= -2856.96930612414 Delta-E= -0.000000094833 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96930612414 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.663D-01 0.194D+00 0.234D+00 0.508D+00 Coeff: -0.269D-02 0.663D-01 0.194D+00 0.234D+00 0.508D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.97D-08 MaxDP=5.76D-06 DE=-9.48D-08 OVMax= 8.33D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.42D-08 CP: 1.00D+00 9.74D-01 7.50D-01 5.04D-01 7.21D-01 E= -2856.96930612635 Delta-E= -0.000000002210 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96930612635 IErMin= 6 ErrMin= 5.71D-07 ErrMax= 5.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 2.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.269D-01 0.791D-01 0.101D+00 0.312D+00 0.482D+00 Coeff: -0.127D-02 0.269D-01 0.791D-01 0.101D+00 0.312D+00 0.482D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=2.69D-06 DE=-2.21D-09 OVMax= 4.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 9.74D-01 7.50D-01 5.05D-01 7.54D-01 CP: 7.32D-01 E= -2856.96930612677 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96930612677 IErMin= 7 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-03 0.543D-02 0.159D-01 0.228D-01 0.105D+00 0.291D+00 Coeff-Com: 0.560D+00 Coeff: -0.315D-03 0.543D-02 0.159D-01 0.228D-01 0.105D+00 0.291D+00 Coeff: 0.560D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.38D-09 MaxDP=8.33D-07 DE=-4.24D-10 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -2856.96930613 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0086 KE= 2.832491720068D+03 PE=-2.218055227835D+04 EE= 8.746912646879D+03 Leave Link 502 at Sat Mar 29 12:42:54 2014, MaxMem= 1048576000 cpu: 1383.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:42:55 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:42:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:43:50 2014, MaxMem= 1048576000 cpu: 438.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.66665652D+00 4.67684536D-01-4.70142680D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304193 0.000327638 -0.000773888 2 6 -0.000045905 0.000727146 -0.000183070 3 6 0.000115093 -0.000666149 0.000229829 4 6 0.000105655 -0.000476966 0.000259665 5 6 -0.000331693 -0.000087518 -0.000252226 6 1 0.000253070 0.000096887 -0.000389518 7 1 -0.000176144 0.000171175 -0.000147526 8 1 0.000050648 0.000144865 0.000117606 9 1 -0.000206553 -0.000138682 -0.000318082 10 8 -0.000252581 -0.000695656 0.000426082 11 8 -0.000307195 -0.000032710 0.000187327 12 8 0.000028784 0.000287648 0.000468770 13 1 0.000137163 0.000187779 0.000036797 14 8 0.000140637 -0.000085417 -0.000073135 15 1 0.000021572 0.000129357 -0.000026993 16 6 0.001857770 0.000635413 0.000608971 17 8 -0.001462282 -0.000675422 0.000052499 18 8 -0.000432615 -0.000088967 -0.000002465 19 6 0.001164131 -0.000069639 0.000145640 20 1 -0.000013255 0.000108848 0.000065506 21 1 -0.000591570 0.000149666 -0.000229924 22 1 0.000283686 0.000060375 -0.000099862 23 6 -0.001440359 0.000555026 -0.000444985 24 6 0.001135366 0.000201056 0.000014884 25 6 -0.000260788 -0.000287582 -0.000155421 26 6 0.000004309 0.000418741 -0.000606287 27 6 0.000738548 -0.000357747 -0.000116590 28 1 -0.000022821 -0.000222057 0.000225069 29 1 -0.000140300 0.000183704 0.000105169 30 1 -0.000106354 0.000042584 0.000579831 31 1 -0.000293064 0.000081278 0.000156495 32 1 -0.000140957 0.000465303 -0.000375760 33 8 -0.000326985 0.000176437 -0.000453487 34 8 -0.001340037 0.000466386 0.000182209 35 8 0.000723589 -0.000080661 -0.000212623 36 1 -0.000229909 -0.000425684 0.000089868 37 8 0.000148795 -0.000181431 -0.000205026 38 1 -0.000011939 -0.000440103 0.000009057 39 6 0.000110293 0.000176675 0.001982998 40 8 0.000160912 -0.000366955 -0.000921237 41 8 -0.000447006 -0.000180577 -0.000537804 42 6 -0.000026326 0.000091984 0.000139123 43 1 -0.000113403 -0.000034912 -0.000054744 44 1 0.000066839 -0.000035655 -0.000186396 45 1 0.000044490 -0.000085641 0.000115831 46 6 -0.000201060 0.000042892 -0.000804373 47 6 0.000539189 0.000159678 -0.001288092 48 6 -0.000140841 0.000405217 0.000814526 49 6 -0.000973399 -0.001274054 0.001930452 50 6 -0.000404711 0.000874915 0.000632296 51 1 0.000326639 0.000196863 0.000386193 52 1 0.000099896 -0.000331116 -0.000098784 53 1 -0.000047414 -0.000083944 0.000054314 54 1 -0.000183508 0.000188765 -0.000178721 55 1 0.000023356 -0.000102986 0.000441337 56 8 0.000678484 -0.000971196 0.001154032 57 8 -0.000065166 0.000275171 0.000285135 58 8 -0.000096392 0.000182583 -0.000216675 59 1 0.000378001 -0.000255085 -0.000183882 60 8 0.001500621 -0.001212600 -0.001760356 61 1 -0.000037567 0.001718300 -0.000162217 62 6 0.001659861 0.000294537 0.000810080 63 8 -0.000517953 -0.000159741 -0.000521031 64 8 -0.000851563 -0.000038975 -0.000483995 65 6 -0.000092978 -0.000315062 0.000231914 66 1 0.000119247 0.000027712 -0.000130924 67 1 -0.000143666 0.000047275 -0.000064568 68 1 0.000106797 0.000015822 0.000100412 69 6 -0.000459541 0.000468262 -0.000363505 70 6 -0.000921411 -0.000484266 -0.000945583 71 6 0.001415973 0.000727786 -0.001503992 72 6 -0.000478323 0.000909205 -0.000124509 73 6 0.000326839 0.000521702 -0.000030648 74 1 0.000211273 -0.000153589 -0.000168241 75 1 -0.000191775 0.000126262 0.000392358 76 1 0.000220749 -0.000573485 0.000510359 77 1 -0.000080457 -0.000046145 0.000115184 78 1 -0.000042773 -0.000178106 -0.000474279 79 8 0.000546090 -0.000473701 0.000190176 80 8 -0.000366306 -0.000452630 -0.000359246 81 1 -0.000141363 -0.000668400 0.000669268 82 8 -0.001863729 -0.000189916 0.002029409 83 1 0.000371710 0.000898087 0.000005516 84 8 0.000285100 -0.000458301 -0.000339232 85 1 0.000260185 0.000561634 -0.000135141 86 6 0.001047164 -0.000653136 0.000305569 87 8 -0.000298988 0.000355890 0.000306328 88 8 -0.000668785 -0.000162943 -0.000195711 89 1 0.000276995 0.000070980 -0.000263332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029409 RMS 0.000556236 Leave Link 716 at Sat Mar 29 12:43:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394983 RMS 0.000408898 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 = .40890D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 34 41 43 ITU= 0 -1 1 0 0 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00137 0.00254 0.00383 0.00399 Eigenvalues --- 0.00466 0.00500 0.00583 0.00601 0.00622 Eigenvalues --- 0.00677 0.00754 0.00786 0.00947 0.01001 Eigenvalues --- 0.01132 0.01229 0.01259 0.01294 0.01336 Eigenvalues --- 0.01372 0.01392 0.01477 0.01484 0.01500 Eigenvalues --- 0.01540 0.01559 0.01591 0.01742 0.01816 Eigenvalues --- 0.01907 0.02070 0.02161 0.02203 0.02322 Eigenvalues --- 0.02400 0.02606 0.02862 0.03026 0.03080 Eigenvalues --- 0.03206 0.03487 0.03728 0.03811 0.03870 Eigenvalues --- 0.04115 0.04266 0.04321 0.04371 0.04519 Eigenvalues --- 0.04531 0.04623 0.04678 0.04772 0.04807 Eigenvalues --- 0.04825 0.04890 0.04927 0.04983 0.05047 Eigenvalues --- 0.05127 0.05229 0.05269 0.05331 0.05395 Eigenvalues --- 0.05522 0.05663 0.05726 0.05820 0.05904 Eigenvalues --- 0.06010 0.06064 0.06212 0.06217 0.06331 Eigenvalues --- 0.06546 0.06628 0.06680 0.06753 0.06781 Eigenvalues --- 0.06893 0.06941 0.07072 0.07132 0.07256 Eigenvalues --- 0.07268 0.07431 0.07622 0.07731 0.08164 Eigenvalues --- 0.08433 0.08575 0.08825 0.09025 0.09521 Eigenvalues --- 0.09555 0.09884 0.10073 0.10239 0.10247 Eigenvalues --- 0.10416 0.10684 0.10692 0.10699 0.10751 Eigenvalues --- 0.11650 0.11807 0.12416 0.12717 0.13293 Eigenvalues --- 0.14219 0.15250 0.15536 0.15666 0.15921 Eigenvalues --- 0.15938 0.15950 0.15990 0.15997 0.16001 Eigenvalues --- 0.16001 0.16011 0.16019 0.16027 0.16041 Eigenvalues --- 0.16070 0.16114 0.16206 0.16284 0.16306 Eigenvalues --- 0.16608 0.16684 0.16740 0.16791 0.17255 Eigenvalues --- 0.17635 0.17776 0.18214 0.18598 0.18691 Eigenvalues --- 0.19354 0.19494 0.19979 0.20351 0.20456 Eigenvalues --- 0.20914 0.21110 0.21873 0.22051 0.22787 Eigenvalues --- 0.23010 0.23403 0.23996 0.24310 0.24873 Eigenvalues --- 0.24940 0.25010 0.25033 0.25155 0.25190 Eigenvalues --- 0.25269 0.25549 0.25658 0.26021 0.26087 Eigenvalues --- 0.26350 0.26793 0.27036 0.27183 0.27269 Eigenvalues --- 0.27434 0.27727 0.27948 0.28231 0.28491 Eigenvalues --- 0.28507 0.28950 0.29205 0.29918 0.30138 Eigenvalues --- 0.30447 0.30517 0.30537 0.30551 0.30598 Eigenvalues --- 0.30669 0.30706 0.30778 0.30870 0.30893 Eigenvalues --- 0.30976 0.31025 0.31065 0.31115 0.31138 Eigenvalues --- 0.31151 0.31230 0.31469 0.31517 0.31647 Eigenvalues --- 0.31707 0.31775 0.31843 0.31920 0.31935 Eigenvalues --- 0.31939 0.31948 0.32132 0.32605 0.32712 Eigenvalues --- 0.33563 0.34083 0.34945 0.37254 0.38318 Eigenvalues --- 0.38624 0.38770 0.40552 0.40715 0.40937 Eigenvalues --- 0.40979 0.41070 0.41421 0.41507 0.41715 Eigenvalues --- 0.41866 0.42364 0.42549 0.42699 0.43201 Eigenvalues --- 0.43591 0.43705 0.44132 0.44261 0.44884 Eigenvalues --- 0.45001 0.46564 0.46643 0.48198 0.50617 Eigenvalues --- 0.51720 0.52047 0.52327 0.52853 0.53061 Eigenvalues --- 0.53168 0.53396 0.53537 0.53602 0.53894 Eigenvalues --- 0.54182 0.54430 0.54529 0.54885 0.55112 Eigenvalues --- 0.71796 0.77290 0.87779 0.89966 0.90134 Eigenvalues --- 0.90365 RFO step: Lambda=-8.03235670D-04 EMin= 5.39487761D-04 Quartic linear search produced a step of -0.03662. Iteration 1 RMS(Cart)= 0.17242717 RMS(Int)= 0.00330417 Iteration 2 RMS(Cart)= 0.01068337 RMS(Int)= 0.00007451 Iteration 3 RMS(Cart)= 0.00002199 RMS(Int)= 0.00007413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007413 ITry= 1 IFail=0 DXMaxC= 9.49D-01 DCOld= 1.00D+10 DXMaxT= 2.48D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53367 0.00027 -0.00002 0.00143 0.00142 2.53509 R2 2.58439 -0.00093 -0.00001 0.00065 0.00065 2.58504 R3 2.84538 0.00029 -0.00005 0.00196 0.00190 2.84728 R4 2.90770 -0.00062 -0.00001 -0.00323 -0.00324 2.90446 R5 2.07255 0.00035 -0.00002 0.00225 0.00223 2.07478 R6 2.68945 -0.00012 0.00006 -0.00263 -0.00259 2.68686 R7 2.67937 -0.00095 -0.00004 0.00444 0.00440 2.68377 R8 2.89951 0.00001 0.00007 -0.00426 -0.00420 2.89531 R9 2.07718 0.00043 -0.00001 0.00201 0.00200 2.07918 R10 2.66184 0.00069 -0.00007 0.00252 0.00246 2.66430 R11 2.83951 0.00008 0.00004 -0.00243 -0.00239 2.83713 R12 2.07560 0.00023 -0.00001 0.00123 0.00122 2.07683 R13 2.71572 0.00000 -0.00003 0.00304 0.00301 2.71873 R14 2.04995 0.00002 0.00000 0.00014 0.00015 2.05009 R15 2.71091 -0.00049 -0.00001 0.00034 0.00034 2.71125 R16 1.85041 0.00016 0.00003 -0.00189 -0.00186 1.84856 R17 1.83333 -0.00007 0.00000 -0.00014 -0.00014 1.83318 R18 2.54825 -0.00002 0.00000 0.00007 0.00007 2.54831 R19 2.28643 0.00026 0.00000 0.00105 0.00105 2.28748 R20 2.72430 0.00023 0.00002 -0.00224 -0.00222 2.72207 R21 2.06393 -0.00006 0.00000 0.00108 0.00109 2.06502 R22 2.06587 0.00050 -0.00002 0.00235 0.00233 2.06820 R23 2.05960 0.00031 0.00000 0.00062 0.00062 2.06022 R24 2.91362 -0.00116 -0.00006 0.00629 0.00624 2.91987 R25 2.06715 0.00021 -0.00004 0.00678 0.00674 2.07388 R26 2.69927 0.00082 0.00004 -0.00250 -0.00243 2.69684 R27 2.87679 0.00030 -0.00006 0.00166 0.00160 2.87839 R28 2.92403 -0.00046 0.00003 -0.00582 -0.00581 2.91822 R29 2.06453 0.00053 -0.00002 0.00200 0.00198 2.06652 R30 2.66495 0.00093 -0.00002 0.00337 0.00335 2.66830 R31 2.68662 0.00009 0.00000 -0.00098 -0.00098 2.68563 R32 2.89813 -0.00012 0.00003 -0.00615 -0.00613 2.89200 R33 2.07488 0.00013 -0.00001 0.00155 0.00154 2.07642 R34 2.68480 0.00011 0.00002 -0.00210 -0.00207 2.68273 R35 2.95755 -0.00030 -0.00001 0.00097 0.00096 2.95851 R36 2.06358 0.00047 -0.00003 0.00286 0.00283 2.06641 R37 2.70739 -0.00012 -0.00006 0.00308 0.00302 2.71041 R38 2.05410 0.00024 0.00000 0.00061 0.00061 2.05471 R39 2.71488 0.00051 0.00001 -0.00037 -0.00036 2.71452 R40 1.83519 -0.00023 0.00004 -0.00163 -0.00160 1.83359 R41 1.84051 0.00032 -0.00003 0.00135 0.00131 1.84183 R42 2.52295 0.00096 -0.00005 0.00297 0.00292 2.52587 R43 2.29336 0.00007 0.00001 0.00035 0.00035 2.29372 R44 2.72230 0.00006 -0.00002 0.00210 0.00207 2.72437 R45 2.06464 0.00012 0.00000 0.00079 0.00079 2.06544 R46 2.05866 0.00020 0.00000 0.00112 0.00111 2.05977 R47 2.06441 0.00015 0.00000 0.00100 0.00100 2.06541 R48 2.89857 0.00081 0.00000 0.00677 0.00665 2.90522 R49 2.07626 -0.00014 0.00000 -0.00045 -0.00045 2.07581 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1.17153 0.00030 -0.00017 0.01515 0.01491 1.18644 D213 -0.91328 -0.00021 -0.00034 0.02723 0.02685 -0.88643 D214 -2.95163 -0.00001 -0.00024 0.02822 0.02792 -2.92372 D215 0.56356 0.00026 0.00032 -0.02936 -0.02907 0.53449 D216 2.69507 0.00046 0.00041 -0.03249 -0.03208 2.66300 D217 -1.55304 0.00020 0.00036 -0.03458 -0.03419 -1.58723 D218 -0.59622 0.00040 -0.00035 0.02298 0.02262 -0.57360 D219 1.43351 0.00031 -0.00038 0.02594 0.02555 1.45906 D220 -2.84248 0.00028 -0.00039 0.03082 0.03041 -2.81207 D221 1.49582 0.00014 -0.00029 0.01795 0.01765 1.51347 D222 -2.75764 0.00005 -0.00032 0.02091 0.02058 -2.73706 D223 -0.75045 0.00003 -0.00034 0.02579 0.02544 -0.72500 D224 -2.66831 -0.00089 -0.00047 0.01996 0.01949 -2.64882 D225 -0.63858 -0.00097 -0.00050 0.02292 0.02241 -0.61616 D226 1.36862 -0.00100 -0.00052 0.02780 0.02728 1.39589 D227 -2.90703 0.00010 0.00095 -0.05878 -0.05779 -2.96481 D228 -0.78377 -0.00022 0.00093 -0.05630 -0.05541 -0.83918 D229 1.32695 -0.00077 0.00086 -0.06168 -0.06082 1.26613 D230 -1.00919 -0.00007 0.00012 0.00680 0.00689 -1.00229 D231 1.07880 0.00008 0.00015 0.00463 0.00473 1.08353 D232 -3.12607 0.00020 0.00010 0.01224 0.01231 -3.11376 D233 -3.03354 -0.00040 0.00008 0.00721 0.00729 -3.02625 D234 -0.94555 -0.00026 0.00011 0.00504 0.00513 -0.94042 D235 1.13276 -0.00014 0.00005 0.01265 0.01271 1.14547 D236 1.20639 -0.00041 0.00015 -0.00145 -0.00131 1.20508 D237 -2.98881 -0.00026 0.00017 -0.00362 -0.00347 -2.99228 D238 -0.91050 -0.00014 0.00012 0.00399 0.00411 -0.90638 D239 1.11207 -0.00046 -0.00027 0.00980 0.00950 1.12157 D240 -1.09861 -0.00041 -0.00032 0.02072 0.02044 -1.07817 D241 3.12816 -0.00024 -0.00023 0.01174 0.01151 3.13967 D242 -0.01482 0.00019 -0.00006 0.01594 0.01589 0.00107 D243 -3.12207 -0.00016 -0.00006 -0.01096 -0.01103 -3.13310 Item Value Threshold Converged? Maximum Force 0.002395 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.949353 0.001800 NO RMS Displacement 0.174500 0.001200 NO Predicted change in Energy=-4.914571D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:43:50 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 -7.607547 0.100885 0.807688 2 6 0 -5.955580 0.212300 -0.891203 3 6 0 -6.585713 1.538202 -1.346409 4 6 0 -8.109049 1.411706 -1.242123 5 6 0 -8.491306 0.789116 0.069475 6 1 0 -6.326064 1.671987 -2.407183 7 1 0 -8.529665 2.424654 -1.311695 8 1 0 -9.494070 0.913766 0.464260 9 1 0 -6.325453 -0.584213 -1.550148 10 8 0 -6.304156 -0.108867 0.449293 11 8 0 -4.541819 0.188738 -1.024108 12 8 0 -6.185057 2.635624 -0.557160 13 1 0 -5.283140 2.877111 -0.848934 14 8 0 -8.527775 0.619527 -2.367715 15 1 0 -9.420149 0.288759 -2.179789 16 6 0 -7.993282 -0.469967 2.147659 17 8 0 -7.333042 -1.546424 2.620732 18 8 0 -8.861577 0.047599 2.813587 19 6 0 -6.686878 -2.509541 1.766450 20 1 0 -6.770811 -3.461333 2.296708 21 1 0 -7.195579 -2.592462 0.800967 22 1 0 -5.638370 -2.258298 1.604905 23 6 0 -2.431442 -0.451567 -0.097621 24 6 0 -0.896336 1.310139 -0.507108 25 6 0 -1.765657 2.092581 0.501250 26 6 0 -3.240841 1.942978 0.122413 27 6 0 -3.678661 0.440135 0.094021 28 1 0 -1.939247 -0.574123 0.875583 29 1 0 -1.485678 3.153347 0.440139 30 1 0 -3.846683 2.483052 0.855219 31 1 0 -4.176224 0.172512 1.023021 32 1 0 -0.649216 1.927728 -1.375081 33 8 0 -1.542076 0.166961 -1.026642 34 8 0 0.298877 0.962213 0.178571 35 8 0 -1.632830 1.604182 1.827598 36 1 0 -0.683640 1.591853 2.028489 37 8 0 -3.446195 2.574144 -1.149060 38 1 0 -3.538097 1.851145 -1.796187 39 6 0 -2.817497 -1.852324 -0.554686 40 8 0 -2.177849 -2.248945 -1.659280 41 8 0 -3.609115 -2.532834 0.064600 42 6 0 -2.491795 -3.583268 -2.105879 43 1 0 -3.556628 -3.663486 -2.338912 44 1 0 -1.886824 -3.736361 -2.999546 45 1 0 -2.235620 -4.312212 -1.332834 46 6 0 2.661646 0.909707 -0.381129 47 6 0 3.646442 -1.026526 0.577665 48 6 0 2.690591 -1.808846 -0.358786 49 6 0 1.280494 -1.224799 -0.254518 50 6 0 1.276784 0.290901 -0.631650 51 1 0 3.287301 0.688393 -1.256467 52 1 0 2.668869 -2.848017 -0.004200 53 1 0 0.610749 -1.756475 -0.941409 54 1 0 1.014561 0.409393 -1.685017 55 1 0 3.644569 -1.466347 1.577747 56 8 0 3.248517 0.330431 0.779942 57 8 0 4.935036 -1.066659 0.009930 58 8 0 3.093582 -1.746971 -1.713825 59 1 0 3.956941 -2.191816 -1.764335 60 8 0 0.863555 -1.423011 1.091038 61 1 0 0.548561 -0.554490 1.396893 62 6 0 2.581997 2.426213 -0.270426 63 8 0 3.410845 2.929385 0.659788 64 8 0 1.868610 3.097238 -0.984648 65 6 0 3.398133 4.366046 0.782230 66 1 0 3.665138 4.832285 -0.169486 67 1 0 2.406075 4.711554 1.084282 68 1 0 4.135995 4.597945 1.550658 69 6 0 7.225798 -1.855366 0.121652 70 6 0 7.476645 0.342450 -0.842301 71 6 0 6.874739 1.078041 0.367927 72 6 0 6.494155 0.098255 1.493981 73 6 0 6.038566 -1.244930 0.904156 74 1 0 7.816055 -2.460134 0.820041 75 1 0 5.967670 1.607545 0.038225 76 1 0 7.407846 -0.088503 2.070326 77 1 0 5.742568 -1.926952 1.709516 78 1 0 6.672744 0.045629 -1.526989 79 8 0 8.138174 -0.871904 -0.381110 80 8 0 8.387031 1.087041 -1.550035 81 1 0 8.820317 1.688887 -0.919081 82 8 0 7.854637 2.008088 0.808875 83 1 0 7.560230 2.363866 1.662217 84 8 0 5.575863 0.684093 2.394099 85 1 0 4.746371 0.865114 1.906161 86 6 0 6.776092 -2.794111 -1.019850 87 8 0 7.487146 -2.639649 -2.146018 88 8 0 5.877496 -3.596974 -0.912029 89 1 0 8.151931 -1.936813 -1.964888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1359518 0.0220506 0.0207897 Leave Link 202 at Sat Mar 29 12:43:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7740.1863154999 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:43:51 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= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 687 701 706 711 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:43:53 2014, MaxMem= 1048576000 cpu: 20.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:43:53 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.011338 -0.007077 -0.005509 Rot= 1.000000 -0.000335 0.000178 0.000256 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= -2856.85939601359 Leave Link 401 at Sat Mar 29 12:43:59 2014, MaxMem= 1048576000 cpu: 45.3 (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= -2856.86779293816 DIIS: error= 3.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.86779293816 IErMin= 1 ErrMin= 3.92D-03 ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-02 BMatP= 5.54D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.369 Goal= None Shift= 0.000 GapD= 1.369 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.47D-04 MaxDP=2.46D-02 OVMax= 3.96D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.47D-04 CP: 9.99D-01 E= -2856.96670932518 Delta-E= -0.098916387022 Rises=F Damp=F DIIS: error= 5.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96670932518 IErMin= 2 ErrMin= 5.62D-04 ErrMax= 5.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 5.54D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.62D-03 Coeff-Com: -0.502D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.499D-01 0.105D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.36D-05 MaxDP=7.15D-03 DE=-9.89D-02 OVMax= 9.83D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.87D-05 CP: 9.99D-01 1.07D+00 E= -2856.96646708362 Delta-E= 0.000242241564 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96670932518 IErMin= 2 ErrMin= 5.62D-04 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 2.22D-01 WtEn= 7.78D-01 Coeff-Com: -0.474D-01 0.641D+00 0.407D+00 Coeff-En: 0.000D+00 0.548D+00 0.452D+00 Coeff: -0.105D-01 0.569D+00 0.442D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.19D-05 MaxDP=5.80D-03 DE= 2.42D-04 OVMax= 9.18D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.56D-05 CP: 9.99D-01 1.08D+00 3.70D-01 E= -2856.96805626934 Delta-E= -0.001589185726 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96805626934 IErMin= 4 ErrMin= 3.46D-04 ErrMax= 3.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-04 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03 Coeff-Com: -0.170D-01 0.189D+00 0.261D+00 0.567D+00 Coeff-En: 0.000D+00 0.000D+00 0.591D-01 0.941D+00 Coeff: -0.169D-01 0.189D+00 0.260D+00 0.568D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=1.64D-03 DE=-1.59D-03 OVMax= 3.62D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 9.99D-01 1.09D+00 4.84D-01 6.59D-01 E= -2856.96818806424 Delta-E= -0.000131794895 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96818806424 IErMin= 5 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 2.03D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.593D-02 0.540D-01 0.131D+00 0.395D+00 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.766D-01 0.923D+00 Coeff: -0.592D-02 0.539D-01 0.131D+00 0.395D+00 0.426D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=6.90D-04 DE=-1.32D-04 OVMax= 1.03D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96839543054 Delta-E= -0.000207366296 Rises=F Damp=F DIIS: error= 9.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96839543054 IErMin= 1 ErrMin= 9.36D-05 ErrMax= 9.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-06 BMatP= 7.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=6.90D-04 DE=-2.07D-04 OVMax= 5.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.96839988558 Delta-E= -0.000004455043 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96839988558 IErMin= 2 ErrMin= 6.05D-05 ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 7.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D+00 0.647D+00 Coeff: 0.353D+00 0.647D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=4.72D-04 DE=-4.46D-06 OVMax= 7.37D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.91D-06 CP: 1.00D+00 9.87D-01 E= -2856.96839944590 Delta-E= 0.000000439679 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96839988558 IErMin= 2 ErrMin= 6.05D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-06 BMatP= 3.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-02 0.518D+00 0.474D+00 Coeff: 0.866D-02 0.518D+00 0.474D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.87D-04 DE= 4.40D-07 OVMax= 4.61D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.51D-07 CP: 1.00D+00 1.00D+00 4.91D-01 E= -2856.96840255102 Delta-E= -0.000003105122 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96840255102 IErMin= 4 ErrMin= 7.80D-06 ErrMax= 7.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 3.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-02 0.302D+00 0.292D+00 0.410D+00 Coeff: -0.460D-02 0.302D+00 0.292D+00 0.410D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=3.14D-05 DE=-3.11D-06 OVMax= 5.33D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.00D+00 4.95D-01 4.72D-01 E= -2856.96840263427 Delta-E= -0.000000083246 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96840263427 IErMin= 5 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-02 0.134D+00 0.131D+00 0.218D+00 0.520D+00 Coeff: -0.290D-02 0.134D+00 0.131D+00 0.218D+00 0.520D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.99D-08 MaxDP=5.21D-06 DE=-8.32D-08 OVMax= 6.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.41D-08 CP: 1.00D+00 1.00D+00 4.95D-01 4.85D-01 7.48D-01 E= -2856.96840263628 Delta-E= -0.000000002012 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96840263628 IErMin= 6 ErrMin= 4.52D-07 ErrMax= 4.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-03 0.368D-01 0.366D-01 0.683D-01 0.262D+00 0.598D+00 Coeff: -0.984D-03 0.368D-01 0.366D-01 0.683D-01 0.262D+00 0.598D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=2.80D-06 DE=-2.01D-09 OVMax= 4.62D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.00D+00 4.95D-01 4.89D-01 7.90D-01 CP: 8.52D-01 E= -2856.96840263641 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96840263641 IErMin= 7 ErrMin= 2.74D-07 ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.347D-02 0.374D-02 0.107D-01 0.889D-01 0.376D+00 Coeff-Com: 0.517D+00 Coeff: -0.197D-03 0.347D-02 0.374D-02 0.107D-01 0.889D-01 0.376D+00 Coeff: 0.517D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.45D-06 DE=-1.35D-10 OVMax= 2.81D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.98D-09 CP: 1.00D+00 1.00D+00 4.95D-01 4.91D-01 7.98D-01 CP: 8.87D-01 6.30D-01 E= -2856.96840263639 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 8.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96840263641 IErMin= 8 ErrMin= 8.35D-08 ErrMax= 8.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-12 BMatP= 5.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-04-0.451D-02-0.431D-02-0.590D-02 0.709D-02 0.123D+00 Coeff-Com: 0.326D+00 0.559D+00 Coeff: 0.580D-04-0.451D-02-0.431D-02-0.590D-02 0.709D-02 0.123D+00 Coeff: 0.326D+00 0.559D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=4.08D-07 DE= 2.55D-11 OVMax= 8.62D-07 SCF Done: E(RB3LYP) = -2856.96840264 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832470123820D+03 PE=-2.217261314282D+04 EE= 8.742988300863D+03 Leave Link 502 at Sat Mar 29 12:47:26 2014, MaxMem= 1048576000 cpu: 1647.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:47:27 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 Sat Mar 29 12:47:27 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 Sat Mar 29 12:48:21 2014, MaxMem= 1048576000 cpu: 434.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.87018439D+00 5.90953248D-01-4.68390051D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320331 0.000287826 -0.000514983 2 6 0.000981525 0.000427213 -0.001953335 3 6 0.000430390 0.000019316 -0.000293344 4 6 -0.000851684 -0.000231843 -0.001034544 5 6 -0.000105719 -0.000382565 0.000398704 6 1 -0.000309459 0.000146493 0.000316300 7 1 0.000182803 -0.000205999 0.000202036 8 1 0.000249200 -0.000021532 0.000065001 9 1 0.000415778 0.000025724 0.000588872 10 8 0.000337643 -0.000032896 0.000990353 11 8 -0.000922529 -0.000495629 0.000176551 12 8 0.000449678 -0.000076641 -0.000309969 13 1 0.000744419 0.000878797 0.000181391 14 8 0.000508721 0.000352161 0.000459161 15 1 -0.000058647 -0.000020240 -0.000041017 16 6 0.001705829 0.000286721 0.000914542 17 8 -0.001436245 0.000360306 0.000180601 18 8 0.000026382 -0.000340615 -0.000370061 19 6 0.000502018 -0.000874537 -0.000714051 20 1 0.000184916 0.000491954 -0.000020292 21 1 0.000145192 0.000028791 0.000387311 22 1 -0.000090592 -0.000323014 -0.000132381 23 6 -0.001818612 -0.001107963 0.001231679 24 6 -0.000001434 -0.001789842 0.001238257 25 6 0.000691548 0.000384494 -0.000682438 26 6 -0.001376738 0.001500324 -0.000212628 27 6 0.001055156 -0.001087704 0.000164372 28 1 -0.000678326 0.000315265 -0.001401093 29 1 -0.000347345 -0.000175095 0.000315212 30 1 -0.000022606 -0.000309259 -0.000327651 31 1 -0.000243181 0.000175764 0.000191042 32 1 0.000225367 -0.000564233 0.000553016 33 8 -0.000256587 0.002168171 -0.001111428 34 8 0.001479497 0.000677944 -0.000171924 35 8 -0.000171584 0.000820625 0.001340532 36 1 0.000266542 0.000447912 -0.000036521 37 8 -0.001000350 -0.001523049 0.000956435 38 1 -0.000133365 0.000174785 -0.000348493 39 6 -0.001200944 0.000084125 0.000341676 40 8 0.000332311 -0.000878666 -0.000502671 41 8 0.000319926 0.000428879 0.000054634 42 6 0.000114591 0.000594903 0.000197724 43 1 0.000211026 -0.000074079 0.000033388 44 1 -0.000182450 -0.000104843 0.000175680 45 1 -0.000122474 0.000038609 -0.000215637 46 6 -0.000972021 0.000582263 -0.002000473 47 6 0.000363676 0.000550581 0.000292367 48 6 0.000414064 0.000330114 -0.001538826 49 6 0.001809539 -0.000592588 -0.000260386 50 6 -0.000956783 -0.001075093 -0.001371570 51 1 -0.000165394 0.000022129 -0.000202966 52 1 -0.000369215 0.000109064 -0.000085685 53 1 0.000145706 0.000290520 0.001291174 54 1 0.000846147 -0.000159472 0.000259037 55 1 0.000501465 0.000500739 -0.000227735 56 8 0.000643564 -0.000657271 0.002725335 57 8 0.000488625 -0.002515485 0.000557301 58 8 -0.000573053 -0.000050094 -0.000232923 59 1 0.000638705 0.000043745 -0.000356790 60 8 -0.001402117 0.001731252 -0.000229275 61 1 -0.002049304 -0.002183539 0.000144980 62 6 -0.000549937 0.001300612 0.001224574 63 8 0.000171701 -0.000915325 -0.000661568 64 8 0.001400177 -0.000596912 -0.000356167 65 6 0.000086521 0.000667242 0.000067751 66 1 0.000051349 -0.000166394 0.000310280 67 1 0.000185839 -0.000174725 -0.000111141 68 1 -0.000266825 -0.000182937 -0.000334524 69 6 0.000743040 0.000292711 -0.000023048 70 6 -0.002500049 -0.002421084 -0.001984343 71 6 -0.000577939 0.001213562 -0.001608781 72 6 0.000980732 0.000543357 -0.000479328 73 6 -0.000054798 0.001035393 0.000131379 74 1 -0.000307262 0.000018653 0.000056512 75 1 0.001212231 -0.000198744 0.000153628 76 1 -0.000323019 -0.000393196 0.000449798 77 1 0.000226913 -0.000078491 -0.000223725 78 1 0.000861003 0.000053909 -0.000253156 79 8 -0.000478848 -0.000408399 0.000573369 80 8 -0.000878551 0.000629606 -0.000991729 81 1 0.000757351 -0.000175205 0.002251249 82 8 0.000928639 0.001416124 0.001462244 83 1 -0.000503870 0.000328620 -0.000011935 84 8 0.000087878 -0.000671342 0.000886007 85 1 0.000278050 0.001000270 -0.000244039 86 6 -0.001186801 0.001578953 -0.001462253 87 8 -0.000100932 -0.000663232 0.000724781 88 8 0.000661253 0.000096711 0.000210865 89 1 -0.000176704 -0.000553458 0.000219726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725335 RMS 0.000802163 Leave Link 716 at Sat Mar 29 12:48:21 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 0.005423484 RMS 0.000759424 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 = .75942D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 DE= 9.03D-04 DEPred=-4.91D-04 R=-1.84D+00 Trust test=-1.84D+00 RLast= 4.79D-01 DXMaxT set to 1.24D-01 ITU= -1 0 -1 1 0 0 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00088 0.00173 0.00316 0.00393 0.00453 Eigenvalues --- 0.00458 0.00545 0.00594 0.00599 0.00618 Eigenvalues --- 0.00674 0.00724 0.00792 0.00969 0.01091 Eigenvalues --- 0.01159 0.01259 0.01272 0.01305 0.01339 Eigenvalues --- 0.01383 0.01413 0.01476 0.01488 0.01533 Eigenvalues --- 0.01553 0.01588 0.01631 0.01767 0.01850 Eigenvalues --- 0.01936 0.02072 0.02160 0.02204 0.02308 Eigenvalues --- 0.02383 0.02599 0.02866 0.03051 0.03089 Eigenvalues --- 0.03233 0.03481 0.03746 0.03798 0.03851 Eigenvalues --- 0.04111 0.04316 0.04330 0.04473 0.04525 Eigenvalues --- 0.04622 0.04651 0.04712 0.04791 0.04837 Eigenvalues --- 0.04882 0.04917 0.04948 0.05061 0.05102 Eigenvalues --- 0.05129 0.05240 0.05280 0.05313 0.05401 Eigenvalues --- 0.05534 0.05667 0.05718 0.05847 0.05984 Eigenvalues --- 0.06079 0.06087 0.06133 0.06231 0.06336 Eigenvalues --- 0.06561 0.06648 0.06700 0.06747 0.06785 Eigenvalues --- 0.06888 0.06979 0.07052 0.07126 0.07166 Eigenvalues --- 0.07267 0.07418 0.07612 0.07722 0.08173 Eigenvalues --- 0.08445 0.08563 0.08742 0.09022 0.09471 Eigenvalues --- 0.09593 0.09903 0.10077 0.10236 0.10253 Eigenvalues --- 0.10429 0.10677 0.10683 0.10710 0.10764 Eigenvalues --- 0.11582 0.11722 0.12379 0.12662 0.13446 Eigenvalues --- 0.14108 0.15250 0.15505 0.15704 0.15900 Eigenvalues --- 0.15929 0.15963 0.15977 0.15995 0.16001 Eigenvalues --- 0.16002 0.16006 0.16020 0.16032 0.16036 Eigenvalues --- 0.16049 0.16096 0.16166 0.16259 0.16306 Eigenvalues --- 0.16446 0.16618 0.16745 0.16803 0.17136 Eigenvalues --- 0.17625 0.17862 0.18039 0.18600 0.18707 Eigenvalues --- 0.19133 0.19436 0.20094 0.20347 0.20805 Eigenvalues --- 0.20990 0.21063 0.21650 0.22011 0.22772 Eigenvalues --- 0.22986 0.23429 0.24014 0.24446 0.24860 Eigenvalues --- 0.24915 0.25010 0.25030 0.25124 0.25171 Eigenvalues --- 0.25266 0.25503 0.25662 0.26069 0.26140 Eigenvalues --- 0.26412 0.26827 0.27039 0.27132 0.27199 Eigenvalues --- 0.27425 0.27705 0.27898 0.28107 0.28443 Eigenvalues --- 0.28594 0.28733 0.29101 0.30072 0.30223 Eigenvalues --- 0.30428 0.30512 0.30534 0.30550 0.30591 Eigenvalues --- 0.30657 0.30720 0.30788 0.30838 0.30871 Eigenvalues --- 0.30976 0.31035 0.31074 0.31118 0.31134 Eigenvalues --- 0.31174 0.31235 0.31427 0.31497 0.31634 Eigenvalues --- 0.31672 0.31775 0.31809 0.31902 0.31935 Eigenvalues --- 0.31939 0.31948 0.32029 0.32607 0.32674 Eigenvalues --- 0.33553 0.33850 0.35294 0.37236 0.38340 Eigenvalues --- 0.38463 0.38830 0.40607 0.40713 0.40817 Eigenvalues --- 0.40940 0.41064 0.41423 0.41486 0.41708 Eigenvalues --- 0.41857 0.42325 0.42581 0.42853 0.43171 Eigenvalues --- 0.43607 0.43706 0.44140 0.44260 0.44666 Eigenvalues --- 0.45024 0.46435 0.46601 0.48573 0.50537 Eigenvalues --- 0.51850 0.51991 0.52157 0.52831 0.53136 Eigenvalues --- 0.53215 0.53406 0.53522 0.53618 0.53861 Eigenvalues --- 0.54145 0.54421 0.54513 0.54653 0.54892 Eigenvalues --- 0.71819 0.77627 0.87894 0.89969 0.90131 Eigenvalues --- 0.90342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 RFO step: Lambda=-6.77669055D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -9.03D-04 SmlDif= 1.00D-05 RMS Error= 0.2350276211D-02 NUsed= 2 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.24590 0.75410 Iteration 1 RMS(Cart)= 0.20373914 RMS(Int)= 0.00531139 Iteration 2 RMS(Cart)= 0.01452728 RMS(Int)= 0.00012362 Iteration 3 RMS(Cart)= 0.00005345 RMS(Int)= 0.00012091 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012091 ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 1.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53509 0.00002 -0.00107 0.00101 -0.00005 2.53504 R2 2.58504 -0.00116 -0.00049 -0.00364 -0.00415 2.58089 R3 2.84728 0.00010 -0.00143 0.00530 0.00386 2.85114 R4 2.90446 -0.00009 0.00244 -0.00190 0.00052 2.90498 R5 2.07478 -0.00051 -0.00168 0.00176 0.00008 2.07486 R6 2.68686 -0.00001 0.00195 0.00011 0.00205 2.68890 R7 2.68377 -0.00373 -0.00332 -0.00410 -0.00742 2.67635 R8 2.89531 0.00044 0.00316 -0.00171 0.00148 2.89679 R9 2.07918 -0.00036 -0.00151 0.00243 0.00092 2.08010 R10 2.66430 0.00089 -0.00185 0.00535 0.00350 2.66779 R11 2.83713 0.00097 0.00180 -0.00124 0.00058 2.83771 R12 2.07683 -0.00027 -0.00092 0.00159 0.00067 2.07750 R13 2.71873 -0.00064 -0.00227 0.00051 -0.00176 2.71698 R14 2.05009 -0.00021 -0.00011 -0.00048 -0.00059 2.04950 R15 2.71125 -0.00131 -0.00025 0.00065 0.00039 2.71164 R16 1.84856 0.00085 0.00140 -0.00004 0.00136 1.84992 R17 1.83318 0.00005 0.00011 -0.00019 -0.00008 1.83310 R18 2.54831 -0.00019 -0.00005 -0.00055 -0.00060 2.54771 R19 2.28748 -0.00037 -0.00079 0.00104 0.00025 2.28773 R20 2.72207 0.00107 0.00168 0.00263 0.00431 2.72638 R21 2.06502 -0.00045 -0.00082 -0.00098 -0.00179 2.06322 R22 2.06820 -0.00041 -0.00176 0.00253 0.00077 2.06898 R23 2.06022 -0.00014 -0.00047 0.00048 0.00001 2.06024 R24 2.91987 -0.00232 -0.00471 -0.00801 -0.01257 2.90729 R25 2.07388 -0.00158 -0.00508 0.00045 -0.00464 2.06925 R26 2.69684 0.00138 0.00183 0.00442 0.00637 2.70320 R27 2.87839 0.00003 -0.00120 0.00237 0.00117 2.87956 R28 2.91822 0.00159 0.00438 -0.00105 0.00319 2.92141 R29 2.06652 -0.00071 -0.00150 0.00345 0.00195 2.06847 R30 2.66830 0.00039 -0.00253 0.00332 0.00080 2.66910 R31 2.68563 0.00057 0.00074 -0.00196 -0.00122 2.68442 R32 2.89200 0.00124 0.00462 -0.00024 0.00427 2.89628 R33 2.07642 -0.00028 -0.00116 0.00155 0.00038 2.07680 R34 2.68273 0.00079 0.00156 -0.00043 0.00113 2.68386 R35 2.95851 -0.00068 -0.00072 -0.00031 -0.00102 2.95749 R36 2.06641 -0.00036 -0.00213 0.00319 0.00106 2.06746 R37 2.71041 -0.00097 -0.00228 -0.00006 -0.00234 2.70807 R38 2.05471 0.00023 -0.00046 0.00096 0.00050 2.05521 R39 2.71452 0.00099 0.00027 -0.00162 -0.00135 2.71317 R40 1.83359 0.00025 0.00120 -0.00225 -0.00105 1.83254 R41 1.84183 0.00012 -0.00099 0.00171 0.00072 1.84254 R42 2.52587 0.00055 -0.00220 0.00716 0.00496 2.53083 R43 2.29372 -0.00042 -0.00027 -0.00061 -0.00088 2.29284 R44 2.72437 -0.00048 -0.00156 -0.00022 -0.00179 2.72259 R45 2.06544 -0.00021 -0.00060 0.00058 -0.00002 2.06542 R46 2.05977 -0.00023 -0.00084 0.00116 0.00032 2.06010 R47 2.06541 -0.00020 -0.00075 0.00084 0.00009 2.06550 R48 2.90522 0.00103 -0.00502 0.00399 -0.00115 2.90407 R49 2.07581 0.00006 0.00034 -0.00118 -0.00084 2.07497 R50 2.69116 0.00179 0.00303 0.00458 0.00761 2.69877 R51 2.87735 -0.00011 -0.00125 -0.00025 -0.00149 2.87585 R52 2.92915 0.00136 0.00283 0.00138 0.00430 2.93345 R53 2.06457 -0.00041 -0.00155 0.00229 0.00074 2.06531 R54 2.69946 -0.00077 -0.00201 -0.00207 -0.00403 2.69544 R55 2.66204 -0.00004 0.00195 -0.00344 -0.00149 2.66054 R56 2.89095 0.00066 0.00112 0.00613 0.00731 2.89825 R57 2.07533 -0.00012 -0.00092 0.00124 0.00032 2.07565 R58 2.67405 0.00058 -0.00053 0.00385 0.00332 2.67737 R59 2.95160 0.00009 0.00178 0.01133 0.01303 2.96462 R60 2.07273 -0.00104 -0.00232 -0.00304 -0.00536 2.06737 R61 2.68823 0.00100 0.00320 -0.00365 -0.00045 2.68778 R62 2.06351 -0.00047 -0.00048 0.00109 0.00061 2.06412 R63 2.70515 -0.00071 -0.00341 0.00181 -0.00160 2.70355 R64 1.83783 0.00057 0.00052 0.00122 0.00174 1.83957 R65 1.83906 -0.00124 -0.00296 -0.00066 -0.00362 1.83544 R66 2.53918 -0.00066 0.00189 -0.00356 -0.00167 2.53751 R67 2.29063 -0.00094 -0.00181 0.00100 -0.00082 2.28982 R68 2.72484 0.00014 0.00150 -0.00207 -0.00057 2.72428 R69 2.06529 -0.00033 -0.00121 0.00111 -0.00010 2.06519 R70 2.06559 -0.00025 -0.00087 0.00056 -0.00031 2.06528 R71 2.06032 -0.00046 -0.00129 0.00076 -0.00053 2.05979 R72 2.92417 -0.00094 0.00020 -0.00141 -0.00122 2.92296 R73 2.07172 -0.00014 -0.00050 0.00025 -0.00026 2.07147 R74 2.70726 -0.00092 -0.00121 -0.00061 -0.00183 2.70542 R75 2.91931 0.00018 0.00137 0.00019 0.00157 2.92087 R76 2.90799 0.00078 0.00318 0.00178 0.00489 2.91288 R77 2.07281 -0.00049 -0.00169 0.00270 0.00100 2.07382 R78 2.75471 0.00015 -0.00129 0.00297 0.00179 2.75650 R79 2.59389 -0.00048 0.00156 -0.00246 -0.00090 2.59299 R80 2.91093 0.00098 -0.00160 -0.00023 -0.00193 2.90899 R81 2.08029 -0.00114 -0.00370 0.00254 -0.00116 2.07913 R82 2.68556 0.00189 0.00594 -0.00805 -0.00211 2.68345 R83 2.90281 0.00144 0.00024 -0.00340 -0.00309 2.89971 R84 2.07172 0.00003 -0.00110 0.00325 0.00216 2.07387 R85 2.67026 0.00031 0.00304 -0.00304 0.00000 2.67025 R86 2.07128 -0.00018 -0.00036 0.00054 0.00018 2.07145 R87 1.83999 0.00169 0.00280 -0.00141 0.00139 1.84138 R88 1.83357 0.00026 0.00079 0.00011 0.00090 1.83447 R89 1.85049 0.00007 0.00021 0.00029 0.00050 1.85099 R90 2.53372 -0.00108 -0.00065 -0.00152 -0.00217 2.53155 R91 2.28625 -0.00054 -0.00113 0.00163 0.00050 2.28675 R92 1.85994 -0.00047 -0.00106 0.00046 -0.00060 1.85934 A1 2.16782 -0.00004 -0.00184 0.00285 0.00094 2.16876 A2 2.11192 0.00102 0.00513 -0.00236 0.00279 2.11472 A3 2.00296 -0.00098 -0.00332 -0.00021 -0.00351 1.99945 A4 1.88596 0.00048 0.00372 -0.00384 -0.00009 1.88587 A5 1.95366 0.00066 -0.00177 0.00865 0.00680 1.96046 A6 1.97656 0.00042 0.00334 0.00693 0.01035 1.98691 A7 1.89587 -0.00011 -0.00269 -0.00091 -0.00360 1.89227 A8 1.84124 0.00038 0.00239 -0.00475 -0.00239 1.83885 A9 1.90555 -0.00182 -0.00489 -0.00710 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0.00032 -0.01487 -0.00957 -0.02465 3.08469 D155 -1.09460 -0.00073 -0.02479 -0.02690 -0.05193 -1.14652 D156 3.05716 0.00047 -0.01697 -0.00282 -0.01985 3.03731 D157 -1.13569 0.00033 -0.01514 -0.00255 -0.01773 -1.15343 D158 0.94356 -0.00072 -0.02507 -0.01989 -0.04501 0.89855 D159 -1.12391 0.00028 -0.01928 -0.01251 -0.03183 -1.15574 D160 0.96642 0.00015 -0.01745 -0.01223 -0.02972 0.93671 D161 3.04567 -0.00091 -0.02738 -0.02957 -0.05699 2.98868 D162 1.11200 -0.00041 -0.02239 0.03710 0.01469 1.12669 D163 -3.05879 0.00033 -0.01768 0.04455 0.02691 -3.03188 D164 -0.98020 -0.00040 -0.02368 0.03639 0.01269 -0.96751 D165 -2.54125 0.00087 0.05870 0.03715 0.09589 -2.44536 D166 -0.44621 0.00007 0.04697 0.02661 0.07335 -0.37286 D167 1.65774 -0.00041 0.04641 0.02359 0.06981 1.72756 D168 1.64066 0.00115 0.06026 0.04203 0.10240 1.74306 D169 -2.54749 0.00035 0.04853 0.03149 0.07986 -2.46763 D170 -0.44353 -0.00012 0.04797 0.02847 0.07632 -0.36721 D171 -0.47925 0.00245 0.06730 0.06458 0.13197 -0.34728 D172 1.61579 0.00165 0.05558 0.05404 0.10943 1.72521 D173 -2.56344 0.00118 0.05501 0.05102 0.10589 -2.45755 D174 2.25605 0.00115 0.03689 -0.17703 -0.14007 2.11598 D175 0.14705 0.00153 0.02943 -0.19058 -0.16108 -0.01403 D176 -1.95538 0.00145 0.03023 -0.18307 -0.15297 -2.10835 D177 2.72254 -0.00124 0.01026 -0.03388 -0.02347 2.69907 D178 -1.48311 -0.00103 0.01213 -0.03381 -0.02181 -1.50493 D179 0.63692 -0.00021 0.01489 -0.03307 -0.01820 0.61872 D180 3.11625 -0.00066 -0.01920 0.01543 -0.00377 3.11248 D181 0.01234 0.00033 -0.00004 -0.00669 -0.00672 0.00562 D182 -1.02335 -0.00015 0.00770 -0.04304 -0.03535 -1.05869 D183 1.08270 -0.00007 0.00875 -0.04402 -0.03527 1.04743 D184 -3.11609 -0.00005 0.00834 -0.04232 -0.03399 3.13310 D185 -2.62328 0.00125 0.02537 0.02574 0.05104 -2.57224 D186 1.55081 -0.00020 0.01600 0.02904 0.04503 1.59584 D187 -0.54095 -0.00011 0.02187 0.02556 0.04739 -0.49356 D188 1.63748 0.00150 0.02561 0.02854 0.05416 1.69163 D189 -0.47162 0.00005 0.01625 0.03184 0.04815 -0.42347 D190 -2.56338 0.00014 0.02212 0.02836 0.05050 -2.51287 D191 -0.56200 0.00102 0.02208 0.02686 0.04892 -0.51308 D192 -2.67110 -0.00044 0.01271 0.03016 0.04291 -2.62818 D193 1.52033 -0.00034 0.01858 0.02668 0.04527 1.56560 D194 -0.64926 0.00018 -0.01044 -0.02991 -0.04037 -0.68963 D195 -2.70187 0.00034 -0.00910 -0.02836 -0.03741 -2.73927 D196 1.57675 -0.00048 -0.00764 -0.02742 -0.03505 1.54170 D197 2.41451 0.00083 0.02667 0.00549 0.03202 2.44653 D198 -0.73456 0.00012 0.00622 0.01951 0.02559 -0.70897 D199 -1.79742 0.00034 0.02321 0.00713 0.03033 -1.76709 D200 1.33670 -0.00037 0.00276 0.02114 0.02389 1.36059 D201 0.18534 0.00080 0.02268 0.00556 0.02839 0.21373 D202 -2.96373 0.00009 0.00223 0.01957 0.02195 -2.94178 D203 1.54857 0.00055 0.02893 0.05697 0.08575 1.63432 D204 -0.54139 0.00021 0.02095 0.07030 0.09125 -0.45014 D205 -2.61422 0.00013 0.02459 0.05952 0.08400 -2.53022 D206 -0.50514 -0.00009 0.02342 0.04648 0.06981 -0.43533 D207 -2.59509 -0.00043 0.01544 0.05981 0.07530 -2.51979 D208 1.61526 -0.00051 0.01909 0.04903 0.06806 1.68332 D209 -2.61932 0.00069 0.02715 0.05940 0.08648 -2.53284 D210 1.57391 0.00035 0.01917 0.07273 0.09197 1.66589 D211 -0.49892 0.00027 0.02281 0.06195 0.08473 -0.41419 D212 1.18644 0.00031 -0.01125 -0.00970 -0.02132 1.16512 D213 -0.88643 -0.00080 -0.02025 -0.01814 -0.03859 -0.92502 D214 -2.92372 -0.00198 -0.02105 -0.01743 -0.03873 -2.96244 D215 0.53449 0.00023 0.02192 0.03569 0.05754 0.59203 D216 2.66300 0.00044 0.02419 0.03753 0.06167 2.72467 D217 -1.58723 0.00117 0.02578 0.03790 0.06380 -1.52343 D218 -0.57360 0.00072 -0.01706 -0.04386 -0.06091 -0.63451 D219 1.45906 0.00037 -0.01927 -0.04409 -0.06341 1.39565 D220 -2.81207 0.00000 -0.02293 -0.04442 -0.06736 -2.87943 D221 1.51347 0.00036 -0.01331 -0.05166 -0.06505 1.44842 D222 -2.73706 0.00001 -0.01552 -0.05189 -0.06755 -2.80461 D223 -0.72500 -0.00036 -0.01919 -0.05222 -0.07149 -0.79650 D224 -2.64882 -0.00027 -0.01469 -0.06229 -0.07694 -2.72576 D225 -0.61616 -0.00062 -0.01690 -0.06252 -0.07944 -0.69560 D226 1.39589 -0.00099 -0.02057 -0.06285 -0.08338 1.31251 D227 -2.96481 -0.00002 0.04358 0.01397 0.05786 -2.90695 D228 -0.83918 -0.00053 0.04179 0.01796 0.05943 -0.77975 D229 1.26613 -0.00032 0.04586 0.00206 0.04792 1.31406 D230 -1.00229 0.00023 -0.00520 0.00906 0.00374 -0.99856 D231 1.08353 -0.00027 -0.00356 0.00713 0.00330 1.08683 D232 -3.11376 -0.00034 -0.00928 0.00914 -0.00032 -3.11408 D233 -3.02625 -0.00003 -0.00550 0.00259 -0.00286 -3.02911 D234 -0.94042 -0.00053 -0.00387 0.00066 -0.00330 -0.94372 D235 1.14547 -0.00060 -0.00959 0.00267 -0.00691 1.13856 D236 1.20508 0.00040 0.00099 0.00430 0.00528 1.21036 D237 -2.99228 -0.00010 0.00262 0.00237 0.00484 -2.98744 D238 -0.90638 -0.00017 -0.00310 0.00438 0.00122 -0.90516 D239 1.12157 -0.00034 -0.00717 -0.00934 -0.01665 1.10491 D240 -1.07817 -0.00113 -0.01541 -0.00645 -0.02170 -1.09987 D241 3.13967 -0.00041 -0.00868 -0.00389 -0.01258 3.12709 D242 0.00107 -0.00005 -0.01198 0.01366 0.00168 0.00275 D243 -3.13310 0.00066 0.00832 -0.00027 0.00804 -3.12505 Item Value Threshold Converged? Maximum Force 0.005423 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 1.150588 0.001800 NO RMS Displacement 0.209018 0.001200 NO Predicted change in Energy=-1.403645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:48:22 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 -7.477911 0.055318 1.004225 2 6 0 -5.970627 0.227822 -0.824375 3 6 0 -6.648390 1.558342 -1.189744 4 6 0 -8.157165 1.408019 -0.964289 5 6 0 -8.424190 0.756611 0.362105 6 1 0 -6.480504 1.724085 -2.264906 7 1 0 -8.592233 2.417530 -0.978634 8 1 0 -9.386208 0.875096 0.848651 9 1 0 -6.375361 -0.552212 -1.482610 10 8 0 -6.215701 -0.150958 0.525117 11 8 0 -4.571975 0.217799 -1.046810 12 8 0 -6.199209 2.645251 -0.408808 13 1 0 -5.333067 2.921438 -0.771896 14 8 0 -8.653159 0.633945 -2.069712 15 1 0 -9.530083 0.298858 -1.825387 16 6 0 -7.739882 -0.548702 2.361752 17 8 0 -7.085865 -1.666109 2.737627 18 8 0 -8.529381 -0.031724 3.120051 19 6 0 -6.486626 -2.592788 1.808287 20 1 0 -6.511761 -3.556356 2.321077 21 1 0 -7.073635 -2.661686 0.886668 22 1 0 -5.458873 -2.318392 1.569473 23 6 0 -2.426424 -0.414281 -0.230057 24 6 0 -0.902269 1.334447 -0.741612 25 6 0 -1.726481 2.165532 0.268294 26 6 0 -3.225189 1.986139 0.002424 27 6 0 -3.652082 0.480586 0.022671 28 1 0 -1.878435 -0.530462 0.710812 29 1 0 -1.471010 3.225035 0.126933 30 1 0 -3.777463 2.524489 0.778391 31 1 0 -4.102198 0.226520 0.979569 32 1 0 -0.673182 1.925813 -1.633759 33 8 0 -1.586750 0.193584 -1.215807 34 8 0 0.308701 0.992873 -0.082225 35 8 0 -1.494130 1.772370 1.613104 36 1 0 -0.533076 1.703634 1.722844 37 8 0 -3.544917 2.591411 -1.256564 38 1 0 -3.706169 1.856712 -1.876970 39 6 0 -2.846767 -1.820513 -0.639664 40 8 0 -2.258495 -2.252243 -1.762676 41 8 0 -3.617491 -2.479951 0.026121 42 6 0 -2.606674 -3.593227 -2.157945 43 1 0 -3.681857 -3.668474 -2.339351 44 1 0 -2.046414 -3.778328 -3.074617 45 1 0 -2.322654 -4.305104 -1.378685 46 6 0 2.664850 0.900039 -0.569598 47 6 0 3.555727 -1.029726 0.457207 48 6 0 2.684387 -1.787454 -0.580242 49 6 0 1.261219 -1.216026 -0.596535 50 6 0 1.279589 0.322908 -0.900698 51 1 0 3.346640 0.642502 -1.390879 52 1 0 2.631482 -2.836570 -0.259295 53 1 0 0.680981 -1.723148 -1.373063 54 1 0 1.057403 0.502445 -1.954970 55 1 0 3.466993 -1.485135 1.446751 56 8 0 3.138755 0.321080 0.646858 57 8 0 4.891441 -1.057032 0.013020 58 8 0 3.204575 -1.693125 -1.894717 59 1 0 4.063876 -2.150444 -1.885736 60 8 0 0.667202 -1.495915 0.665120 61 1 0 0.421826 -0.637375 1.047312 62 6 0 2.633139 2.419735 -0.495431 63 8 0 3.379544 2.910824 0.506968 64 8 0 2.020085 3.094473 -1.293652 65 6 0 3.415655 4.348955 0.600561 66 1 0 3.834605 4.779254 -0.312483 67 1 0 2.408270 4.744226 0.753410 68 1 0 4.049445 4.566855 1.460164 69 6 0 7.147113 -1.878608 0.326492 70 6 0 7.593928 0.332217 -0.543888 71 6 0 6.822110 1.060462 0.574128 72 6 0 6.327190 0.073355 1.646670 73 6 0 5.904534 -1.254265 1.003739 74 1 0 7.633288 -2.536590 1.056075 75 1 0 5.949556 1.559676 0.126985 76 1 0 7.179352 -0.143717 2.303241 77 1 0 5.527853 -1.939150 1.772261 78 1 0 6.913658 0.084567 -1.368646 79 8 0 8.145340 -0.913719 -0.023005 80 8 0 8.634585 1.068689 -1.051279 81 1 0 8.995767 1.588170 -0.310216 82 8 0 7.693332 2.023673 1.148280 83 1 0 7.292120 2.328049 1.978194 84 8 0 5.347830 0.670251 2.472045 85 1 0 4.571305 0.892736 1.918029 86 6 0 6.795456 -2.751229 -0.899859 87 8 0 7.653272 -2.607696 -1.918771 88 8 0 5.848951 -3.504189 -0.938695 89 1 0 8.330710 -1.955849 -1.628465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1344164 0.0222456 0.0209947 Leave Link 202 at Sat Mar 29 12:48:22 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 7750.9000224872 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:48:22 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= 692 699 709 718 725 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:48:24 2014, MaxMem= 1048576000 cpu: 20.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:48:24 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.013190 0.004844 0.006063 Rot= 1.000000 0.000152 -0.000169 -0.000558 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85975635336 Leave Link 401 at Sat Mar 29 12:48:30 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= -2856.80811265510 DIIS: error= 5.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.80811265510 IErMin= 1 ErrMin= 5.00D-03 ErrMax= 5.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-02 BMatP= 8.93D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.366 Goal= None Shift= 0.000 GapD= 1.366 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.67D-04 MaxDP=2.98D-02 OVMax= 4.66D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.66D-04 CP: 9.98D-01 E= -2856.96612479592 Delta-E= -0.158012140817 Rises=F Damp=F DIIS: error= 6.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96612479592 IErMin= 2 ErrMin= 6.13D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 8.93D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 Coeff-Com: -0.448D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.445D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=1.00D-02 DE=-1.58D-01 OVMax= 1.16D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.18D-04 CP: 9.97D-01 1.06D+00 E= -2856.96513022178 Delta-E= 0.000994574142 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96612479592 IErMin= 2 ErrMin= 6.13D-04 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-03 BMatP= 2.20D-03 IDIUse=3 WtCom= 2.26D-01 WtEn= 7.74D-01 Coeff-Com: -0.478D-01 0.653D+00 0.395D+00 Coeff-En: 0.000D+00 0.598D+00 0.402D+00 Coeff: -0.108D-01 0.611D+00 0.400D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.09D-05 MaxDP=6.85D-03 DE= 9.95D-04 OVMax= 9.89D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.27D-05 CP: 9.98D-01 1.08D+00 3.80D-01 E= -2856.96845828170 Delta-E= -0.003328059927 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96845828170 IErMin= 4 ErrMin= 3.90D-04 ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 EnCoef did 1 forward-backward iterations Coeff-Com: -0.189D-01 0.215D+00 0.230D+00 0.574D+00 Coeff-En: 0.000D+00 0.000D+00 0.642D-03 0.999D+00 Coeff: -0.188D-01 0.214D+00 0.229D+00 0.576D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=2.05D-03 DE=-3.33D-03 OVMax= 3.38D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.44D-05 CP: 9.98D-01 1.09D+00 4.61D-01 6.41D-01 E= -2856.96861798657 Delta-E= -0.000159704863 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96861798657 IErMin= 5 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-05 BMatP= 2.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.617D-02 0.561D-01 0.103D+00 0.398D+00 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.171D+00 0.829D+00 Coeff: -0.616D-02 0.560D-01 0.102D+00 0.398D+00 0.450D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.17D-06 MaxDP=6.81D-04 DE=-1.60D-04 OVMax= 9.98D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96888031149 Delta-E= -0.000262324922 Rises=F Damp=F DIIS: error= 6.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96888031149 IErMin= 1 ErrMin= 6.88D-05 ErrMax= 6.88D-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= 0.201 Goal= None Shift= 0.000 RMSDP=8.17D-06 MaxDP=6.81D-04 DE=-2.62D-04 OVMax= 6.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.96888473179 Delta-E= -0.000004420299 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96888473179 IErMin= 2 ErrMin= 4.71D-05 ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-06 BMatP= 8.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D+00 0.624D+00 Coeff: 0.376D+00 0.624D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=3.40D-04 DE=-4.42D-06 OVMax= 8.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 1.00D+00 9.87D-01 E= -2856.96888483942 Delta-E= -0.000000107633 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96888483942 IErMin= 2 ErrMin= 4.71D-05 ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 4.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01 0.492D+00 0.494D+00 Coeff: 0.137D-01 0.492D+00 0.494D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=2.00D-04 DE=-1.08D-07 OVMax= 4.57D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.25D-07 CP: 1.00D+00 1.00D+00 5.02D-01 E= -2856.96888800968 Delta-E= -0.000003170257 Rises=F Damp=F DIIS: error= 7.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96888800968 IErMin= 4 ErrMin= 7.41D-06 ErrMax= 7.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 4.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.290D+00 0.312D+00 0.402D+00 Coeff: -0.386D-02 0.290D+00 0.312D+00 0.402D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=4.32D-05 DE=-3.17D-06 OVMax= 5.36D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.00D+00 5.15D-01 4.67D-01 E= -2856.96888812378 Delta-E= -0.000000114105 Rises=F Damp=F DIIS: error= 8.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96888812378 IErMin= 5 ErrMin= 8.68D-07 ErrMax= 8.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02 0.126D+00 0.138D+00 0.212D+00 0.526D+00 Coeff: -0.283D-02 0.126D+00 0.138D+00 0.212D+00 0.526D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.27D-08 MaxDP=6.97D-06 DE=-1.14D-07 OVMax= 1.34D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.21D-08 CP: 1.00D+00 1.00D+00 5.17D-01 4.83D-01 7.09D-01 E= -2856.96888812684 Delta-E= -0.000000003054 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96888812684 IErMin= 6 ErrMin= 4.01D-07 ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 3.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.423D-01 0.472D-01 0.780D-01 0.281D+00 0.553D+00 Coeff: -0.118D-02 0.423D-01 0.472D-01 0.780D-01 0.281D+00 0.553D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=2.59D-06 DE=-3.05D-09 OVMax= 7.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.16D-08 CP: 1.00D+00 1.00D+00 5.17D-01 4.83D-01 7.51D-01 CP: 7.84D-01 E= -2856.96888812728 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96888812728 IErMin= 7 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-11 BMatP= 3.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.594D-02 0.689D-02 0.134D-01 0.833D-01 0.314D+00 Coeff-Com: 0.577D+00 Coeff: -0.264D-03 0.594D-02 0.689D-02 0.134D-01 0.833D-01 0.314D+00 Coeff: 0.577D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.17D-06 DE=-4.47D-10 OVMax= 3.39D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.92D-09 CP: 1.00D+00 1.00D+00 5.17D-01 4.84D-01 7.61D-01 CP: 8.36D-01 6.86D-01 E= -2856.96888812700 Delta-E= 0.000000000282 Rises=F Damp=F DIIS: error= 8.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96888812728 IErMin= 8 ErrMin= 8.87D-08 ErrMax= 8.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 5.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-04-0.359D-02-0.385D-02-0.515D-02 0.254D-02 0.991D-01 Coeff-Com: 0.370D+00 0.541D+00 Coeff: 0.368D-04-0.359D-02-0.385D-02-0.515D-02 0.254D-02 0.991D-01 Coeff: 0.370D+00 0.541D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=4.20D-07 DE= 2.82D-10 OVMax= 8.56D-07 SCF Done: E(RB3LYP) = -2856.96888813 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0087 KE= 2.832456886515D+03 PE=-2.219399972579D+04 EE= 8.753673928660D+03 Leave Link 502 at Sat Mar 29 12:51:57 2014, MaxMem= 1048576000 cpu: 1644.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:51:57 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:51:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:52:53 2014, MaxMem= 1048576000 cpu: 442.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.82585448D+00 3.58165866D-01-5.12006671D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498025 -0.001152200 0.000504923 2 6 -0.000260634 -0.001233896 -0.001112974 3 6 0.000718599 0.001270146 0.000096969 4 6 -0.000702938 0.000561716 -0.000676660 5 6 0.000174885 -0.000151609 0.000801454 6 1 -0.000128919 -0.000169992 0.000752450 7 1 0.000115948 -0.000500149 0.000180492 8 1 0.000113488 0.000051718 0.000063827 9 1 -0.000012810 0.000480427 0.000466387 10 8 0.000165462 0.001004992 0.000131941 11 8 -0.000591225 -0.001032102 -0.000494075 12 8 -0.000010696 -0.000509074 -0.000078389 13 1 -0.000156180 -0.000590794 -0.000574094 14 8 0.000207564 0.000068534 0.000052538 15 1 -0.000069837 -0.000108067 0.000029764 16 6 -0.000524167 -0.000786853 -0.000315379 17 8 0.000192803 0.001120195 -0.000216904 18 8 0.000134512 0.000156802 0.000187873 19 6 -0.000744865 0.000370589 -0.000698969 20 1 0.000058716 -0.000036938 0.000103133 21 1 0.000550747 -0.000106833 0.000308726 22 1 -0.000771520 0.000102667 0.000227373 23 6 0.000696277 0.000436919 0.000653492 24 6 -0.002113846 -0.000489113 -0.001130013 25 6 0.000738397 0.001411313 0.001060609 26 6 -0.000244289 0.000445382 -0.000199382 27 6 0.000186165 0.000365852 0.000215774 28 1 -0.000149475 0.000408173 0.000022440 29 1 -0.000186863 -0.000164474 -0.000383464 30 1 0.000344708 0.000018062 -0.000700369 31 1 0.000072641 -0.000232749 -0.000330043 32 1 0.000125198 -0.001224748 0.000434855 33 8 0.000427892 -0.000061246 0.000420497 34 8 0.000984421 -0.001244576 -0.000764271 35 8 -0.002755127 -0.001604389 0.000434389 36 1 0.001249636 0.000688965 -0.000233681 37 8 0.001023336 0.000837749 0.001187098 38 1 0.000021401 -0.000029038 0.000337372 39 6 0.001346295 -0.001000204 -0.002563580 40 8 -0.000502080 0.000878195 0.001364961 41 8 0.000704002 0.000574777 0.000409798 42 6 0.000139462 0.000179645 -0.000014849 43 1 0.000135096 -0.000017973 0.000002974 44 1 -0.000125225 0.000044773 0.000244288 45 1 -0.000046838 0.000104311 -0.000173099 46 6 -0.000519096 0.002230545 -0.000631633 47 6 0.000252747 0.000568609 0.001025294 48 6 0.000511497 -0.001190491 -0.000750535 49 6 -0.001499480 0.000719075 -0.000009063 50 6 0.002367192 -0.000861152 -0.000410189 51 1 -0.000454571 -0.000459468 0.000018030 52 1 -0.000108839 0.000473833 0.000166153 53 1 0.000341390 0.000001044 -0.000643917 54 1 -0.000012371 -0.000110583 0.000424005 55 1 -0.000140957 -0.000444528 -0.000440437 56 8 -0.000711444 0.000340865 -0.000121561 57 8 0.000149174 -0.001213638 0.000565352 58 8 -0.000087184 -0.000200538 0.000482761 59 1 0.000340899 0.000061415 0.000151219 60 8 0.001553782 0.000494190 0.000826852 61 1 -0.000906134 0.000260331 0.000009389 62 6 -0.001890756 -0.000916885 0.001109332 63 8 0.000546143 -0.000033400 -0.000452102 64 8 0.001123130 0.000457599 0.000261581 65 6 -0.000132502 0.000894755 0.000067397 66 1 0.000045675 -0.000097641 0.000235472 67 1 0.000178113 -0.000147130 -0.000039628 68 1 -0.000070278 0.000010652 -0.000299660 69 6 0.001075274 -0.000346482 0.000345416 70 6 0.001184326 -0.000313625 -0.000966300 71 6 -0.003520584 -0.000378606 0.001344638 72 6 0.001470912 0.000074437 -0.000164820 73 6 -0.001636912 0.000116296 -0.000976322 74 1 0.000168944 -0.000046680 -0.000125967 75 1 0.000977849 -0.000152874 0.000162355 76 1 -0.000509906 0.000393497 -0.000344428 77 1 -0.000061107 0.000178046 -0.000080580 78 1 0.000870461 -0.000205089 0.000491630 79 8 -0.001583310 -0.000530478 -0.000163344 80 8 -0.000135490 0.000206030 -0.001738143 81 1 0.000110020 0.000956981 0.000834154 82 8 0.002718148 0.000964314 -0.000146848 83 1 -0.000936985 -0.000727782 -0.000138864 84 8 -0.001248710 0.000265315 0.000810996 85 1 0.000476493 -0.000397523 -0.000481980 86 6 -0.001516171 0.000742993 -0.000439276 87 8 0.000806248 -0.000172182 0.000253151 88 8 0.000839962 -0.000359309 -0.000003797 89 1 -0.000457686 -0.000239620 -0.000051986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520584 RMS 0.000757912 Leave Link 716 at Sat Mar 29 12:52:53 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 0.002190336 RMS 0.000584944 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 = .58494D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 44 45 DE= -4.85D-04 DEPred=-1.40D-03 R= 3.46D-01 Trust test= 3.46D-01 RLast= 7.61D-01 DXMaxT set to 1.24D-01 ITU= 0 -1 0 -1 1 0 0 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00091 0.00175 0.00370 0.00395 0.00452 Eigenvalues --- 0.00456 0.00515 0.00580 0.00600 0.00635 Eigenvalues --- 0.00688 0.00716 0.00787 0.00968 0.01099 Eigenvalues --- 0.01162 0.01261 0.01271 0.01306 0.01343 Eigenvalues --- 0.01378 0.01416 0.01486 0.01496 0.01539 Eigenvalues --- 0.01561 0.01592 0.01633 0.01756 0.01847 Eigenvalues --- 0.01923 0.02074 0.02161 0.02204 0.02301 Eigenvalues --- 0.02374 0.02631 0.02875 0.03037 0.03060 Eigenvalues --- 0.03225 0.03467 0.03755 0.03834 0.03867 Eigenvalues --- 0.04090 0.04318 0.04355 0.04470 0.04500 Eigenvalues --- 0.04648 0.04680 0.04741 0.04800 0.04816 Eigenvalues --- 0.04868 0.04892 0.04979 0.05033 0.05086 Eigenvalues --- 0.05113 0.05262 0.05271 0.05344 0.05410 Eigenvalues --- 0.05524 0.05672 0.05717 0.05849 0.05991 Eigenvalues --- 0.06032 0.06105 0.06152 0.06250 0.06337 Eigenvalues --- 0.06560 0.06619 0.06701 0.06747 0.06819 Eigenvalues --- 0.06887 0.06951 0.07085 0.07132 0.07213 Eigenvalues --- 0.07274 0.07406 0.07630 0.07736 0.08155 Eigenvalues --- 0.08467 0.08577 0.08847 0.09080 0.09514 Eigenvalues --- 0.09617 0.09902 0.10066 0.10239 0.10243 Eigenvalues --- 0.10488 0.10687 0.10698 0.10731 0.10834 Eigenvalues --- 0.11623 0.11792 0.12504 0.12760 0.13423 Eigenvalues --- 0.14290 0.15404 0.15558 0.15900 0.15937 Eigenvalues --- 0.15950 0.15970 0.15995 0.15999 0.16001 Eigenvalues --- 0.16005 0.16018 0.16029 0.16040 0.16042 Eigenvalues --- 0.16077 0.16164 0.16259 0.16315 0.16417 Eigenvalues --- 0.16549 0.16775 0.16839 0.17042 0.17305 Eigenvalues --- 0.17560 0.17903 0.18406 0.18669 0.18755 Eigenvalues --- 0.19406 0.19570 0.20100 0.20386 0.20860 Eigenvalues --- 0.21022 0.21097 0.21923 0.22043 0.22979 Eigenvalues --- 0.23071 0.23489 0.24049 0.24492 0.24918 Eigenvalues --- 0.24919 0.25009 0.25030 0.25148 0.25210 Eigenvalues --- 0.25282 0.25595 0.25682 0.26081 0.26183 Eigenvalues --- 0.26403 0.26840 0.27071 0.27183 0.27215 Eigenvalues --- 0.27457 0.27763 0.27956 0.28274 0.28491 Eigenvalues --- 0.28651 0.28894 0.29731 0.30096 0.30275 Eigenvalues --- 0.30429 0.30521 0.30550 0.30564 0.30610 Eigenvalues --- 0.30674 0.30725 0.30809 0.30866 0.30940 Eigenvalues --- 0.30993 0.31040 0.31080 0.31131 0.31134 Eigenvalues --- 0.31181 0.31235 0.31445 0.31552 0.31636 Eigenvalues --- 0.31715 0.31780 0.31870 0.31935 0.31939 Eigenvalues --- 0.31947 0.32001 0.32274 0.32628 0.32866 Eigenvalues --- 0.33564 0.34001 0.35626 0.37236 0.38360 Eigenvalues --- 0.38635 0.38969 0.40691 0.40720 0.40892 Eigenvalues --- 0.40977 0.41228 0.41430 0.41629 0.41750 Eigenvalues --- 0.41971 0.42347 0.42595 0.42879 0.43211 Eigenvalues --- 0.43657 0.43743 0.44149 0.44671 0.44705 Eigenvalues --- 0.45078 0.46479 0.46614 0.48750 0.50602 Eigenvalues --- 0.51904 0.52117 0.52575 0.52892 0.53142 Eigenvalues --- 0.53239 0.53506 0.53558 0.53733 0.54059 Eigenvalues --- 0.54198 0.54423 0.54522 0.54862 0.55015 Eigenvalues --- 0.71754 0.77705 0.87940 0.90002 0.90130 Eigenvalues --- 0.90346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 RFO step: Lambda=-3.59677216D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=T DC= -9.03D-04 SmlDif= 1.00D-05 RMS Error= 0.1885322012D-02 NUsed= 3 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.28310 0.11776 0.59913 Iteration 1 RMS(Cart)= 0.09939520 RMS(Int)= 0.00622134 Iteration 2 RMS(Cart)= 0.00733405 RMS(Int)= 0.00024660 Iteration 3 RMS(Cart)= 0.00025173 RMS(Int)= 0.00002215 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002215 ITry= 1 IFail=0 DXMaxC= 5.19D-01 DCOld= 1.00D+10 DXMaxT= 1.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53504 -0.00063 -0.00081 0.00018 -0.00064 2.53439 R2 2.58089 0.00140 0.00259 0.00006 0.00265 2.58354 R3 2.85114 -0.00050 -0.00391 0.00055 -0.00336 2.84778 R4 2.90498 0.00009 0.00157 -0.00108 0.00050 2.90548 R5 2.07486 -0.00062 -0.00139 0.00051 -0.00088 2.07398 R6 2.68890 0.00094 0.00008 -0.00050 -0.00039 2.68851 R7 2.67635 0.00146 0.00268 0.00064 0.00332 2.67967 R8 2.89679 0.00043 0.00145 -0.00040 0.00106 2.89784 R9 2.08010 -0.00078 -0.00186 0.00056 -0.00130 2.07880 R10 2.66779 -0.00126 -0.00398 0.00048 -0.00349 2.66430 R11 2.83771 0.00013 0.00101 -0.00024 0.00075 2.83846 R12 2.07750 -0.00051 -0.00121 0.00038 -0.00083 2.07667 R13 2.71698 -0.00009 -0.00055 0.00002 -0.00053 2.71645 R14 2.04950 -0.00007 0.00034 0.00003 0.00037 2.04987 R15 2.71164 0.00172 -0.00048 -0.00064 -0.00112 2.71052 R16 1.84992 -0.00009 0.00014 -0.00017 -0.00003 1.84989 R17 1.83310 0.00011 0.00014 -0.00005 0.00010 1.83320 R18 2.54771 -0.00163 0.00039 -0.00005 0.00034 2.54806 R19 2.28773 0.00010 -0.00081 0.00019 -0.00062 2.28711 R20 2.72638 -0.00055 -0.00175 0.00011 -0.00164 2.72474 R21 2.06322 0.00008 0.00064 0.00011 0.00075 2.06397 R22 2.06898 -0.00055 -0.00195 0.00057 -0.00138 2.06760 R23 2.06024 -0.00075 -0.00038 0.00027 -0.00011 2.06012 R24 2.90729 0.00125 0.00527 -0.00012 0.00516 2.91245 R25 2.06925 -0.00010 -0.00071 0.00135 0.00064 2.06989 R26 2.70320 -0.00108 -0.00311 0.00034 -0.00277 2.70043 R27 2.87956 -0.00096 -0.00180 0.00089 -0.00091 2.87865 R28 2.92141 0.00095 0.00119 -0.00098 0.00021 2.92162 R29 2.06847 -0.00099 -0.00259 0.00003 -0.00256 2.06591 R30 2.66910 -0.00203 -0.00258 0.00118 -0.00140 2.66769 R31 2.68442 0.00054 0.00146 0.00079 0.00226 2.68667 R32 2.89628 -0.00086 0.00061 -0.00069 -0.00007 2.89620 R33 2.07680 -0.00015 -0.00120 0.00012 -0.00108 2.07572 R34 2.68386 0.00020 0.00043 0.00029 0.00072 2.68458 R35 2.95749 0.00116 0.00016 0.00027 0.00044 2.95793 R36 2.06746 -0.00066 -0.00245 0.00070 -0.00174 2.06572 R37 2.70807 -0.00123 -0.00013 -0.00025 -0.00039 2.70768 R38 2.05521 -0.00027 -0.00072 0.00013 -0.00060 2.05461 R39 2.71317 -0.00041 0.00118 0.00293 0.00411 2.71729 R40 1.83254 0.00116 0.00171 -0.00050 0.00121 1.83375 R41 1.84254 -0.00020 -0.00130 0.00030 -0.00100 1.84154 R42 2.53083 -0.00175 -0.00530 0.00041 -0.00489 2.52593 R43 2.29284 -0.00054 0.00042 -0.00001 0.00040 2.29324 R44 2.72259 -0.00033 0.00004 0.00051 0.00055 2.72313 R45 2.06542 -0.00013 -0.00046 0.00018 -0.00029 2.06513 R46 2.06010 -0.00028 -0.00090 0.00026 -0.00064 2.05946 R47 2.06550 -0.00020 -0.00066 0.00023 -0.00043 2.06507 R48 2.90407 -0.00075 -0.00316 0.00053 -0.00264 2.90143 R49 2.07497 -0.00019 0.00087 0.00047 0.00135 2.07632 R50 2.69877 0.00012 -0.00305 -0.00201 -0.00509 2.69368 R51 2.87585 0.00021 0.00008 0.00016 0.00024 2.87609 R52 2.93345 -0.00090 -0.00084 -0.00099 -0.00181 2.93164 R53 2.06531 -0.00020 -0.00176 0.00039 -0.00137 2.06394 R54 2.69544 0.00123 0.00129 -0.00126 0.00004 2.69547 R55 2.66054 -0.00038 0.00262 0.00071 0.00333 2.66387 R56 2.89825 -0.00021 -0.00435 -0.00124 -0.00559 2.89266 R57 2.07565 -0.00040 -0.00096 0.00039 -0.00057 2.07508 R58 2.67737 -0.00050 -0.00280 0.00109 -0.00171 2.67567 R59 2.96462 -0.00067 -0.00793 0.00108 -0.00684 2.95779 R60 2.06737 0.00028 0.00200 0.00203 0.00403 2.07140 R61 2.68778 0.00032 0.00287 -0.00313 -0.00026 2.68752 R62 2.06412 -0.00042 -0.00082 -0.00048 -0.00129 2.06283 R63 2.70355 -0.00174 -0.00156 0.00034 -0.00122 2.70233 R64 1.83957 0.00027 -0.00083 -0.00019 -0.00103 1.83854 R65 1.83544 0.00046 0.00025 0.00258 0.00283 1.83827 R66 2.53751 0.00018 0.00270 -0.00100 0.00170 2.53921 R67 2.28982 -0.00049 -0.00086 0.00094 0.00008 2.28990 R68 2.72428 0.00066 0.00160 -0.00044 0.00116 2.72543 R69 2.06519 -0.00022 -0.00089 0.00026 -0.00063 2.06456 R70 2.06528 -0.00022 -0.00047 0.00030 -0.00017 2.06511 R71 2.05979 -0.00027 -0.00064 0.00028 -0.00036 2.05943 R72 2.92296 0.00083 0.00103 -0.00076 0.00026 2.92322 R73 2.07147 0.00002 -0.00022 0.00034 0.00012 2.07159 R74 2.70542 -0.00003 0.00035 0.00019 0.00053 2.70595 R75 2.92087 0.00028 -0.00003 -0.00066 -0.00070 2.92018 R76 2.91288 0.00119 -0.00098 0.00025 -0.00071 2.91217 R77 2.07382 -0.00086 -0.00207 0.00030 -0.00176 2.07205 R78 2.75650 0.00013 -0.00231 0.00028 -0.00202 2.75447 R79 2.59299 0.00094 0.00188 -0.00027 0.00161 2.59461 R80 2.90899 -0.00025 0.00011 0.00067 0.00080 2.90979 R81 2.07913 -0.00091 -0.00211 0.00028 -0.00183 2.07730 R82 2.68345 0.00114 0.00623 -0.00046 0.00578 2.68922 R83 2.89971 0.00004 0.00240 0.00036 0.00277 2.90248 R84 2.07387 -0.00068 -0.00242 0.00074 -0.00168 2.07220 R85 2.67025 0.00067 0.00242 -0.00114 0.00128 2.67153 R86 2.07145 -0.00015 -0.00041 0.00019 -0.00023 2.07123 R87 1.84138 0.00119 0.00123 0.00005 0.00128 1.84266 R88 1.83447 0.00004 -0.00002 -0.00027 -0.00029 1.83418 R89 1.85099 -0.00020 -0.00019 -0.00004 -0.00023 1.85076 R90 2.53155 0.00003 0.00104 0.00047 0.00151 2.53306 R91 2.28675 -0.00043 -0.00126 0.00008 -0.00117 2.28558 R92 1.85934 -0.00049 -0.00041 0.00014 -0.00028 1.85907 A1 2.16876 -0.00013 -0.00213 0.00025 -0.00175 2.16701 A2 2.11472 -0.00137 0.00208 -0.00015 0.00186 2.11658 A3 1.99945 0.00149 -0.00012 -0.00010 -0.00029 1.99916 A4 1.88587 0.00009 0.00302 -0.00019 0.00282 1.88868 A5 1.96046 -0.00055 -0.00628 0.00079 -0.00537 1.95509 A6 1.98691 -0.00162 -0.00476 -0.00179 -0.00660 1.98031 A7 1.89227 0.00007 0.00044 0.00062 0.00104 1.89331 A8 1.83885 0.00059 0.00361 0.00067 0.00430 1.84315 A9 1.89353 0.00154 0.00473 0.00000 0.00466 1.89820 A10 1.89032 0.00032 0.00108 -0.00063 0.00054 1.89086 A11 1.87050 -0.00008 0.00074 0.00011 0.00082 1.87132 A12 1.97644 -0.00043 -0.00336 -0.00012 -0.00350 1.97294 A13 1.88446 -0.00021 -0.00242 0.00114 -0.00131 1.88314 A14 1.88316 0.00046 0.00175 -0.00011 0.00162 1.88478 A15 1.95612 -0.00004 0.00217 -0.00035 0.00184 1.95796 A16 1.92567 0.00005 0.00262 -0.00106 0.00165 1.92732 A17 1.87292 0.00015 0.00023 0.00018 0.00038 1.87330 A18 1.85382 -0.00019 0.00090 -0.00029 0.00059 1.85441 A19 1.91717 -0.00021 -0.00137 0.00048 -0.00091 1.91626 A20 1.96516 0.00011 -0.00305 0.00069 -0.00238 1.96278 A21 1.92605 0.00010 0.00092 -0.00006 0.00088 1.92693 A22 2.12250 0.00019 0.00272 -0.00074 0.00208 2.12459 A23 2.05791 -0.00015 -0.00036 0.00006 -0.00034 2.05757 A24 2.10203 -0.00004 -0.00212 0.00061 -0.00155 2.10048 A25 2.03944 0.00007 -0.00547 0.00068 -0.00456 2.03488 A26 2.11150 0.00080 0.00228 -0.00051 0.00177 2.11328 A27 1.86874 -0.00154 0.00036 -0.00073 -0.00036 1.86838 A28 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-0.37415 0.00010 -0.01406 -0.00097 -0.01503 -0.38917 D102 1.74194 0.00003 -0.02468 -0.00045 -0.02513 1.71681 D103 1.77903 -0.00011 -0.02701 -0.00016 -0.02717 1.75186 D104 -2.46643 0.00012 -0.02076 0.00007 -0.02069 -2.48712 D105 -0.35034 0.00005 -0.03139 0.00059 -0.03080 -0.38113 D106 -0.28640 -0.00049 -0.02413 -0.00214 -0.02627 -0.31267 D107 1.75133 -0.00027 -0.01789 -0.00191 -0.01980 1.73154 D108 -2.41576 -0.00033 -0.02852 -0.00139 -0.02990 -2.44566 D109 1.87341 0.00020 -0.04029 0.00569 -0.03459 1.83882 D110 -0.28666 0.00021 -0.03545 0.00665 -0.02880 -0.31546 D111 -2.36725 -0.00030 -0.03924 0.00559 -0.03366 -2.40091 D112 2.41994 0.00002 -0.00763 -0.04149 -0.04911 2.37083 D113 -1.77410 0.00051 0.00008 -0.03818 -0.03813 -1.81223 D114 0.34258 -0.00008 -0.00996 -0.04429 -0.05423 0.28835 D115 3.11324 -0.00015 0.00161 0.00119 0.00281 3.11604 D116 0.00419 0.00016 0.00325 -0.00066 0.00258 0.00677 D117 1.05622 0.00003 0.00113 0.00173 0.00287 1.05909 D118 -3.14017 0.00002 0.00151 0.00163 0.00314 -3.13703 D119 -1.05179 -0.00002 0.00128 0.00160 0.00288 -1.04891 D120 -2.82717 -0.00075 0.01700 0.00893 0.02594 -2.80123 D121 1.36545 0.00025 0.02071 0.01070 0.03141 1.39686 D122 -0.74552 -0.00031 0.01961 0.01009 0.02969 -0.71583 D123 1.37451 -0.00016 0.01975 0.00757 0.02736 1.40187 D124 -0.71606 0.00084 0.02345 0.00934 0.03283 -0.68323 D125 -2.82703 0.00028 0.02236 0.00873 0.03111 -2.79592 D126 -0.79023 -0.00022 0.01756 0.00755 0.02512 -0.76511 D127 -2.88079 0.00078 0.02126 0.00932 0.03059 -2.85020 D128 1.29142 0.00022 0.02016 0.00870 0.02887 1.32029 D129 1.29115 -0.00131 -0.02851 -0.01112 -0.03960 1.25155 D130 -0.77360 -0.00001 -0.02020 -0.01289 -0.03306 -0.80667 D131 -2.82951 -0.00017 -0.02060 -0.01075 -0.03134 -2.86085 D132 2.44342 0.00041 0.04343 0.02272 0.06613 2.50955 D133 -0.73196 -0.00043 0.02616 0.02314 0.04929 -0.68267 D134 -1.78579 0.00035 0.03754 0.02150 0.05903 -1.72676 D135 1.32202 -0.00049 0.02027 0.02192 0.04219 1.36421 D136 0.30288 0.00063 0.03710 0.01929 0.05640 0.35928 D137 -2.87250 -0.00020 0.01983 0.01971 0.03956 -2.83294 D138 1.53232 0.00016 -0.00439 0.00177 -0.00261 1.52970 D139 -0.52334 0.00026 -0.00149 -0.00038 -0.00186 -0.52520 D140 -2.65056 0.00037 -0.00444 0.00118 -0.00327 -2.65383 D141 -0.50605 0.00018 -0.00856 0.00182 -0.00675 -0.51280 D142 -2.56170 0.00029 -0.00566 -0.00033 -0.00600 -2.56770 D143 1.59426 0.00039 -0.00861 0.00122 -0.00740 1.58686 D144 -2.62770 -0.00025 -0.00988 0.00080 -0.00908 -2.63678 D145 1.59983 -0.00015 -0.00698 -0.00135 -0.00833 1.59150 D146 -0.52740 -0.00004 -0.00993 0.00020 -0.00973 -0.53713 D147 -0.61583 0.00030 0.01632 0.00348 0.01982 -0.59601 D148 -2.71899 0.00022 0.01587 0.00384 0.01972 -2.69927 D149 1.49051 -0.00097 0.01101 0.00425 0.01528 1.50580 D150 -2.44890 -0.00009 -0.00845 -0.00913 -0.01758 -2.46648 D151 -0.32472 -0.00084 -0.01662 -0.01086 -0.02747 -0.35219 D152 1.68026 0.00000 -0.01040 -0.01193 -0.02233 1.65793 D153 0.99224 -0.00044 0.00592 -0.00337 0.00257 0.99482 D154 3.08469 -0.00015 0.00586 -0.00703 -0.00117 3.08352 D155 -1.14652 0.00022 0.01753 0.00343 0.02096 -1.12556 D156 3.03731 -0.00051 0.00075 -0.00214 -0.00138 3.03593 D157 -1.15343 -0.00022 0.00068 -0.00581 -0.00512 -1.15855 D158 0.89855 0.00015 0.01235 0.00466 0.01701 0.91555 D159 -1.15574 -0.00016 0.00750 -0.00348 0.00403 -1.15171 D160 0.93671 0.00012 0.00744 -0.00715 0.00029 0.93700 D161 2.98868 0.00049 0.01911 0.00332 0.02242 3.01110 D162 1.12669 0.00004 -0.02832 0.00216 -0.02617 1.10053 D163 -3.03188 -0.00047 -0.03333 0.00331 -0.03001 -3.06189 D164 -0.96751 0.00000 -0.02792 0.00335 -0.02457 -0.99208 D165 -2.44536 -0.00023 -0.02210 -0.00857 -0.03065 -2.47600 D166 -0.37286 -0.00003 -0.01526 -0.00330 -0.01855 -0.39141 D167 1.72756 0.00030 -0.01318 -0.00176 -0.01493 1.71263 D168 1.74306 -0.00014 -0.02553 -0.00556 -0.03108 1.71198 D169 -2.46763 0.00006 -0.01869 -0.00028 -0.01898 -2.48661 D170 -0.36721 0.00039 -0.01660 0.00126 -0.01536 -0.38257 D171 -0.34728 -0.00056 -0.04113 -0.01657 -0.05768 -0.40497 D172 1.72521 -0.00035 -0.03429 -0.01130 -0.04559 1.67962 D173 -2.45755 -0.00003 -0.03221 -0.00976 -0.04196 -2.49952 D174 2.11598 0.00070 0.12973 0.13293 0.26271 2.37869 D175 -0.01403 0.00039 0.13886 0.13795 0.27678 0.26276 D176 -2.10835 0.00030 0.13368 0.13512 0.26876 -1.83958 D177 2.69907 0.00024 0.02497 -0.00439 0.02057 2.71965 D178 -1.50493 0.00014 0.02528 -0.00507 0.02021 -1.48471 D179 0.61872 -0.00017 0.02488 -0.00406 0.02082 0.63954 D180 3.11248 -0.00048 -0.01255 0.00070 -0.01187 3.10061 D181 0.00562 0.00034 0.00479 0.00026 0.00506 0.01069 D182 -1.05869 -0.00008 0.03146 0.00230 0.03375 -1.02494 D183 1.04743 -0.00003 0.03224 0.00221 0.03445 1.08188 D184 3.13310 0.00006 0.03099 0.00210 0.03309 -3.11699 D185 -2.57224 -0.00037 -0.01644 -0.00686 -0.02330 -2.59554 D186 1.59584 0.00000 -0.01957 -0.00617 -0.02575 1.57010 D187 -0.49356 -0.00002 -0.01660 -0.00744 -0.02404 -0.51760 D188 1.69163 -0.00034 -0.01847 -0.00706 -0.02554 1.66609 D189 -0.42347 0.00004 -0.02161 -0.00637 -0.02799 -0.45146 D190 -2.51287 0.00001 -0.01864 -0.00764 -0.02628 -2.53916 D191 -0.51308 -0.00033 -0.01753 -0.00660 -0.02413 -0.53720 D192 -2.62818 0.00004 -0.02067 -0.00590 -0.02658 -2.65476 D193 1.56560 0.00002 -0.01769 -0.00718 -0.02487 1.54073 D194 -0.68963 -0.00034 0.02064 0.00494 0.02559 -0.66404 D195 -2.73927 -0.00026 0.01959 0.00468 0.02426 -2.71501 D196 1.54170 0.00010 0.01906 0.00443 0.02348 1.56519 D197 2.44653 0.00024 -0.00177 -0.00323 -0.00500 2.44154 D198 -0.70897 -0.00046 -0.01340 -0.00290 -0.01630 -0.72527 D199 -1.76709 0.00043 -0.00330 -0.00293 -0.00623 -1.77332 D200 1.36059 -0.00028 -0.01494 -0.00260 -0.01754 1.34306 D201 0.21373 0.00029 -0.00233 -0.00271 -0.00504 0.20869 D202 -2.94178 -0.00041 -0.01396 -0.00239 -0.01635 -2.95813 D203 1.63432 -0.00009 -0.03849 -0.00170 -0.04018 1.59414 D204 -0.45014 -0.00032 -0.04877 -0.00021 -0.04899 -0.49914 D205 -2.53022 -0.00021 -0.04069 -0.00139 -0.04206 -2.57228 D206 -0.43533 0.00056 -0.03144 -0.00284 -0.03427 -0.46960 D207 -2.51979 0.00032 -0.04171 -0.00136 -0.04308 -2.56287 D208 1.68332 0.00044 -0.03363 -0.00253 -0.03615 1.64717 D209 -2.53284 -0.00041 -0.04043 -0.00005 -0.04047 -2.57331 D210 1.66589 -0.00065 -0.05070 0.00144 -0.04928 1.61660 D211 -0.41419 -0.00053 -0.04262 0.00026 -0.04235 -0.45654 D212 1.16512 -0.00025 0.00635 0.00011 0.00648 1.17161 D213 -0.92502 -0.00023 0.01158 -0.00104 0.01055 -0.91447 D214 -2.96244 -0.00024 0.01104 -0.00258 0.00847 -2.95397 D215 0.59203 -0.00043 -0.02383 0.00258 -0.02125 0.57078 D216 2.72467 -0.00020 -0.02499 0.00358 -0.02141 2.70326 D217 -1.52343 -0.00019 -0.02526 0.00432 -0.02093 -1.54436 D218 -0.63451 -0.00024 0.03011 0.00144 0.03155 -0.60296 D219 1.39565 -0.00002 0.03015 0.00078 0.03093 1.42658 D220 -2.87943 0.00027 0.03007 0.00119 0.03126 -2.84816 D221 1.44842 -0.00017 0.03606 0.00078 0.03683 1.48525 D222 -2.80461 0.00005 0.03609 0.00011 0.03621 -2.76839 D223 -0.79650 0.00034 0.03601 0.00053 0.03654 -0.75995 D224 -2.72576 0.00013 0.04348 -0.00124 0.04222 -2.68354 D225 -0.69560 0.00035 0.04352 -0.00191 0.04160 -0.65400 D226 1.31251 0.00064 0.04344 -0.00149 0.04194 1.35444 D227 -2.90695 -0.00017 -0.00686 -0.02515 -0.03204 -2.93899 D228 -0.77975 -0.00002 -0.00941 -0.02450 -0.03389 -0.81363 D229 1.31406 0.00021 0.00208 -0.02691 -0.02482 1.28924 D230 -0.99856 -0.00039 -0.00681 0.00403 -0.00278 -1.00133 D231 1.08683 -0.00005 -0.00520 0.00354 -0.00165 1.08518 D232 -3.11408 -0.00002 -0.00715 0.00399 -0.00316 -3.11723 D233 -3.02911 -0.00031 -0.00232 0.00327 0.00094 -3.02817 D234 -0.94372 0.00004 -0.00071 0.00277 0.00207 -0.94166 D235 1.13856 0.00007 -0.00266 0.00323 0.00057 1.13912 D236 1.21036 -0.00034 -0.00300 0.00352 0.00052 1.21088 D237 -2.98744 0.00000 -0.00139 0.00303 0.00165 -2.98580 D238 -0.90516 0.00003 -0.00334 0.00348 0.00014 -0.90502 D239 1.10491 0.00005 0.00625 -0.00247 0.00379 1.10870 D240 -1.09987 0.00007 0.00331 -0.00128 0.00201 -1.09786 D241 3.12709 0.00003 0.00212 -0.00084 0.00129 3.12838 D242 0.00275 -0.00043 -0.01073 0.00160 -0.00913 -0.00638 D243 -3.12505 0.00026 0.00084 0.00128 0.00212 -3.12293 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.519499 0.001800 NO RMS Displacement 0.099449 0.001200 NO Predicted change in Energy=-8.169367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:52:53 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 -7.544470 0.092633 0.933201 2 6 0 -5.977122 0.217144 -0.845092 3 6 0 -6.629129 1.545313 -1.263184 4 6 0 -8.146335 1.416169 -1.081666 5 6 0 -8.463840 0.783388 0.243069 6 1 0 -6.427556 1.683604 -2.335732 7 1 0 -8.568165 2.430171 -1.120356 8 1 0 -9.446432 0.903846 0.686541 9 1 0 -6.375545 -0.577981 -1.488168 10 8 0 -6.261168 -0.113432 0.509202 11 8 0 -4.572109 0.193418 -1.035247 12 8 0 -6.190249 2.641896 -0.493336 13 1 0 -5.300154 2.884504 -0.820677 14 8 0 -8.619061 0.634020 -2.191228 15 1 0 -9.502204 0.302647 -1.964684 16 6 0 -7.857280 -0.489269 2.287647 17 8 0 -7.182792 -1.577909 2.709595 18 8 0 -8.685602 0.024977 3.004745 19 6 0 -6.597211 -2.537934 1.807136 20 1 0 -6.659970 -3.494088 2.331296 21 1 0 -7.163464 -2.603793 0.873255 22 1 0 -5.557211 -2.296225 1.587031 23 6 0 -2.438927 -0.454308 -0.182848 24 6 0 -0.902835 1.305371 -0.613213 25 6 0 -1.750013 2.099295 0.407696 26 6 0 -3.238046 1.941088 0.076635 27 6 0 -3.673033 0.437628 0.055334 28 1 0 -1.924387 -0.589948 0.774552 29 1 0 -1.481241 3.160886 0.322135 30 1 0 -3.820770 2.474910 0.831884 31 1 0 -4.140587 0.166156 0.998637 32 1 0 -0.662484 1.921321 -1.483843 33 8 0 -1.569347 0.172372 -1.127921 34 8 0 0.302502 0.948635 0.051019 35 8 0 -1.573621 1.639355 1.740174 36 1 0 -0.619908 1.653438 1.918682 37 8 0 -3.493224 2.573486 -1.183524 38 1 0 -3.603640 1.854588 -1.832097 39 6 0 -2.845758 -1.849127 -0.640519 40 8 0 -2.246711 -2.239262 -1.769951 41 8 0 -3.617684 -2.530777 0.001464 42 6 0 -2.583109 -3.567841 -2.215210 43 1 0 -3.655553 -3.641415 -2.411956 44 1 0 -2.010731 -3.718347 -3.130325 45 1 0 -2.304655 -4.304236 -1.457338 46 6 0 2.661071 0.903700 -0.486036 47 6 0 3.603717 -1.027569 0.512579 48 6 0 2.702412 -1.800573 -0.485835 49 6 0 1.280760 -1.233886 -0.455598 50 6 0 1.280814 0.297787 -0.777796 51 1 0 3.313609 0.668418 -1.338132 52 1 0 2.667438 -2.845309 -0.149544 53 1 0 0.671232 -1.748892 -1.207102 54 1 0 1.032731 0.458914 -1.828551 55 1 0 3.546397 -1.473825 1.507792 56 8 0 3.198506 0.326927 0.701550 57 8 0 4.923458 -1.069779 0.018977 58 8 0 3.176361 -1.717069 -1.817442 59 1 0 4.048433 -2.148323 -1.825989 60 8 0 0.767826 -1.490091 0.845875 61 1 0 0.320695 -0.670669 1.119561 62 6 0 2.603298 2.421538 -0.390106 63 8 0 3.436392 2.917212 0.540358 64 8 0 1.914279 3.097570 -1.122636 65 6 0 3.462870 4.355820 0.639126 66 1 0 3.754013 4.797881 -0.316602 67 1 0 2.477783 4.733483 0.924086 68 1 0 4.198272 4.578910 1.411838 69 6 0 7.201297 -1.852207 0.266305 70 6 0 7.552549 0.344489 -0.679685 71 6 0 6.849349 1.085604 0.474047 72 6 0 6.402586 0.112130 1.580266 73 6 0 5.973861 -1.233051 0.975492 74 1 0 7.736305 -2.469523 0.997352 75 1 0 5.964260 1.597534 0.070423 76 1 0 7.280698 -0.081184 2.207952 77 1 0 5.634763 -1.908633 1.769167 78 1 0 6.819856 0.062934 -1.445300 79 8 0 8.157602 -0.878628 -0.167334 80 8 0 8.537768 1.088516 -1.280446 81 1 0 8.928996 1.649115 -0.585123 82 8 0 7.773363 2.039083 0.986121 83 1 0 7.410145 2.375202 1.821090 84 8 0 5.444127 0.709034 2.430938 85 1 0 4.646684 0.907554 1.898148 86 6 0 6.815598 -2.779729 -0.907947 87 8 0 7.618626 -2.650647 -1.973432 88 8 0 5.898027 -3.566606 -0.866502 89 1 0 8.283709 -1.963601 -1.742241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1352678 0.0220814 0.0208343 Leave Link 202 at Sat Mar 29 12:52:53 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7740.7749285583 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:52:53 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 689 695 700 707 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:52:56 2014, MaxMem= 1048576000 cpu: 20.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 12:52:56 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.002623 -0.003881 0.003205 Rot= 1.000000 0.000598 0.000139 0.000206 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86067521431 Leave Link 401 at Sat Mar 29 12:53:02 2014, MaxMem= 1048576000 cpu: 44.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.91480676032 DIIS: error= 2.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91480676032 IErMin= 1 ErrMin= 2.90D-03 ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-02 BMatP= 3.07D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-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=3.55D-04 MaxDP=3.71D-02 OVMax= 2.90D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.55D-04 CP: 9.99D-01 E= -2856.96851288881 Delta-E= -0.053706128494 Rises=F Damp=F DIIS: error= 4.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96851288881 IErMin= 2 ErrMin= 4.97D-04 ErrMax= 4.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-04 BMatP= 3.07D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03 Coeff-Com: -0.436D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.434D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.95D-05 MaxDP=7.39D-03 DE=-5.37D-02 OVMax= 5.60D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.63D-05 CP: 9.99D-01 1.06D+00 E= -2856.96831132672 Delta-E= 0.000201562094 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96851288881 IErMin= 2 ErrMin= 4.97D-04 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 7.72D-04 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 Coeff-Com: -0.471D-01 0.635D+00 0.412D+00 Coeff-En: 0.000D+00 0.562D+00 0.438D+00 Coeff: -0.112D-01 0.579D+00 0.432D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.05D-05 MaxDP=5.13D-03 DE= 2.02D-04 OVMax= 6.18D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.26D-05 CP: 9.99D-01 1.08D+00 4.16D-01 E= -2856.96933324104 Delta-E= -0.001021914322 Rises=F Damp=F DIIS: error= 4.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96933324104 IErMin= 4 ErrMin= 4.66D-04 ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 7.72D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 Coeff-Com: -0.207D-01 0.232D+00 0.269D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.576D-01 0.942D+00 Coeff: -0.206D-01 0.231D+00 0.268D+00 0.521D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.17D-03 DE=-1.02D-03 OVMax= 2.69D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.65D-06 CP: 9.99D-01 1.09D+00 5.05D-01 6.31D-01 E= -2856.96942290147 Delta-E= -0.000089660427 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96942290147 IErMin= 5 ErrMin= 1.79D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: -0.654D-02 0.597D-01 0.118D+00 0.347D+00 0.482D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.786D-01 0.921D+00 Coeff: -0.653D-02 0.596D-01 0.117D+00 0.347D+00 0.483D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=6.22D-04 DE=-8.97D-05 OVMax= 8.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96964858449 Delta-E= -0.000225683028 Rises=F Damp=F DIIS: error= 8.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96964858449 IErMin= 1 ErrMin= 8.72D-05 ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 7.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=6.22D-04 DE=-2.26D-04 OVMax= 4.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.96965351116 Delta-E= -0.000004926667 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96965351116 IErMin= 2 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 7.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D+00 0.670D+00 Coeff: 0.330D+00 0.670D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=4.17D-04 DE=-4.93D-06 OVMax= 5.63D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.67D-06 CP: 1.00D+00 9.89D-01 E= -2856.96965307058 Delta-E= 0.000000440579 Rises=F Damp=F DIIS: error= 7.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96965351116 IErMin= 2 ErrMin= 6.70D-05 ErrMax= 7.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-02 0.520D+00 0.471D+00 Coeff: 0.883D-02 0.520D+00 0.471D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.70D-04 DE= 4.41D-07 OVMax= 3.52D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.84D-07 CP: 1.00D+00 1.00D+00 4.98D-01 E= -2856.96965585703 Delta-E= -0.000002786444 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96965585703 IErMin= 4 ErrMin= 9.72D-06 ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.310D+00 0.300D+00 0.395D+00 Coeff: -0.465D-02 0.310D+00 0.300D+00 0.395D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=3.85D-05 DE=-2.79D-06 OVMax= 4.59D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.00D+00 5.01D-01 4.52D-01 E= -2856.96965595408 Delta-E= -0.000000097052 Rises=F Damp=F DIIS: error= 9.73D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96965595408 IErMin= 5 ErrMin= 9.73D-07 ErrMax= 9.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.133D+00 0.130D+00 0.208D+00 0.532D+00 Coeff: -0.287D-02 0.133D+00 0.130D+00 0.208D+00 0.532D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=7.96D-08 MaxDP=4.68D-06 DE=-9.71D-08 OVMax= 8.49D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.83D-08 CP: 1.00D+00 1.00D+00 4.99D-01 4.58D-01 7.07D-01 E= -2856.96965595618 Delta-E= -0.000000002105 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96965595618 IErMin= 6 ErrMin= 3.20D-07 ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 3.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.421D-01 0.414D-01 0.731D-01 0.265D+00 0.580D+00 Coeff: -0.105D-02 0.421D-01 0.414D-01 0.731D-01 0.265D+00 0.580D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.46D-06 DE=-2.10D-09 OVMax= 3.79D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.00D+00 5.00D-01 4.63D-01 7.29D-01 CP: 8.35D-01 E= -2856.96965595650 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96965595650 IErMin= 7 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.478D-02 0.486D-02 0.118D-01 0.784D-01 0.356D+00 Coeff-Com: 0.545D+00 Coeff: -0.196D-03 0.478D-02 0.486D-02 0.118D-01 0.784D-01 0.356D+00 Coeff: 0.545D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.79D-09 MaxDP=1.46D-06 DE=-3.15D-10 OVMax= 2.08D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.64D-09 CP: 1.00D+00 1.00D+00 5.00D-01 4.65D-01 7.41D-01 CP: 8.72D-01 6.65D-01 E= -2856.96965595650 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.66D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96965595650 IErMin= 8 ErrMin= 8.66D-08 ErrMax= 8.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-12 BMatP= 4.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-04-0.332D-02-0.316D-02-0.340D-02 0.112D-01 0.145D+00 Coeff-Com: 0.359D+00 0.495D+00 Coeff: 0.291D-04-0.332D-02-0.316D-02-0.340D-02 0.112D-01 0.145D+00 Coeff: 0.359D+00 0.495D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.66D-09 MaxDP=4.96D-07 DE= 0.00D+00 OVMax= 6.88D-07 SCF Done: E(RB3LYP) = -2856.96965596 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0086 KE= 2.832470178220D+03 PE=-2.217374417205D+04 EE= 8.743529409311D+03 Leave Link 502 at Sat Mar 29 12:56:32 2014, MaxMem= 1048576000 cpu: 1672.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 12:56:32 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 12:56:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 12:57:27 2014, MaxMem= 1048576000 cpu: 436.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.66562174D+00 5.44832463D-01-5.54334217D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009448 -0.000040625 -0.000171101 2 6 0.000216183 0.000000294 -0.000844174 3 6 0.000165480 0.000203875 0.000060247 4 6 -0.000266818 0.000067020 -0.000399227 5 6 -0.000138775 -0.000159563 0.000274660 6 1 -0.000026753 -0.000031880 0.000216384 7 1 -0.000015704 -0.000193017 0.000055252 8 1 0.000139604 0.000072237 0.000090339 9 1 0.000136801 0.000145505 0.000171261 10 8 -0.000112190 0.000179572 0.000380401 11 8 -0.000440942 -0.000409083 -0.000089720 12 8 -0.000051556 -0.000119498 0.000141028 13 1 0.000170027 0.000170457 -0.000134678 14 8 0.000186188 0.000046966 0.000035433 15 1 -0.000045017 0.000007815 -0.000010821 16 6 0.000559477 -0.000219609 0.000040617 17 8 -0.000819543 0.000145622 -0.000024475 18 8 0.000101468 0.000057118 0.000055488 19 6 0.000373799 -0.000108446 -0.000306981 20 1 0.000060199 0.000170094 0.000085733 21 1 0.000046688 -0.000014999 0.000168409 22 1 -0.000217159 -0.000070089 -0.000049543 23 6 -0.000417234 0.000141119 0.000174245 24 6 0.000411764 -0.000218830 0.000033641 25 6 0.000331544 0.000407449 0.000156000 26 6 -0.000269398 0.000501050 0.000008605 27 6 0.000466548 -0.000061960 0.000180065 28 1 -0.000144183 0.000181190 -0.000104468 29 1 -0.000083538 -0.000067898 -0.000088637 30 1 0.000031482 -0.000150946 -0.000149635 31 1 -0.000078826 0.000021120 -0.000020789 32 1 -0.000118802 -0.000349840 0.000079811 33 8 -0.000342709 0.000205130 -0.000317206 34 8 -0.000499997 -0.000322284 -0.000525640 35 8 -0.000715488 -0.000519128 0.000136954 36 1 0.000466195 0.000018039 -0.000116646 37 8 0.000201237 -0.000300805 0.000338156 38 1 -0.000060731 -0.000030874 -0.000073174 39 6 -0.000106186 -0.000212790 -0.000116235 40 8 0.000033129 -0.000045257 0.000044620 41 8 0.000226405 0.000170471 0.000025694 42 6 0.000069159 0.000173914 0.000077450 43 1 0.000068835 -0.000016023 -0.000001141 44 1 -0.000066836 -0.000011781 0.000081111 45 1 -0.000042753 0.000019813 -0.000078684 46 6 -0.000624913 0.000592907 -0.001009233 47 6 0.000550411 0.000377366 -0.000007726 48 6 0.000160555 -0.000248063 -0.000327965 49 6 -0.000233751 -0.000307360 0.000836655 50 6 0.000063793 0.000040634 0.000386456 51 1 -0.000064566 -0.000107538 0.000066575 52 1 -0.000075909 0.000103253 0.000001647 53 1 0.000032300 0.000028242 0.000160238 54 1 0.000177759 -0.000011349 0.000011308 55 1 0.000096407 -0.000033228 -0.000023804 56 8 0.000042315 -0.000243368 0.000943376 57 8 -0.000075138 -0.000684362 0.000351065 58 8 -0.000272563 0.000113790 0.000131900 59 1 0.000278525 0.000005104 -0.000025948 60 8 0.000382450 0.000251533 -0.001031993 61 1 0.000172794 0.000252722 0.000293941 62 6 -0.000092552 0.000119489 0.000546889 63 8 0.000059511 -0.000228536 -0.000403623 64 8 0.000504181 0.000031582 0.000008935 65 6 -0.000103552 0.000327474 0.000150450 66 1 0.000075135 -0.000058630 0.000106946 67 1 0.000085192 -0.000062417 -0.000083048 68 1 -0.000086050 -0.000023930 -0.000125333 69 6 0.000271824 0.000226214 -0.000089687 70 6 0.000016194 -0.000554459 -0.000801627 71 6 -0.000898997 0.000232924 0.000002584 72 6 0.000537056 0.000376079 -0.000121002 73 6 -0.000425277 0.000340555 -0.000180530 74 1 0.000038171 -0.000051073 -0.000178012 75 1 0.000396660 -0.000076842 0.000168428 76 1 -0.000149183 -0.000069204 -0.000012671 77 1 0.000021443 0.000077339 0.000008642 78 1 0.000449464 -0.000032341 -0.000036660 79 8 -0.000456731 -0.000378173 0.000195371 80 8 -0.000374008 -0.000045104 -0.000881638 81 1 0.000161072 0.000062760 0.000687320 82 8 0.000324409 0.000364642 0.000624369 83 1 -0.000285764 0.000027230 0.000039577 84 8 -0.000183397 -0.000054092 0.000281839 85 1 0.000118115 0.000109580 -0.000137860 86 6 0.000034828 -0.000047863 -0.000092877 87 8 0.000015046 0.000014363 0.000220280 88 8 0.000110071 -0.000008390 -0.000138254 89 1 -0.000163850 -0.000180107 -0.000003933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031993 RMS 0.000282336 Leave Link 716 at Sat Mar 29 12:57:27 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. Internal Forces: Max 0.001076918 RMS 0.000198207 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 = .19821D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 45 46 DE= -7.68D-04 DEPred=-8.17D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-01 DXNew= 2.0893D-01 1.9772D+00 Trust test= 9.40D-01 RLast= 6.59D-01 DXMaxT set to 2.09D-01 ITU= 1 0 -1 0 -1 1 0 0 1 -1 -1 1 -1 1 1 1 -1 1 0 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00172 0.00174 0.00351 0.00392 0.00429 Eigenvalues --- 0.00456 0.00522 0.00585 0.00602 0.00632 Eigenvalues --- 0.00678 0.00726 0.00796 0.00966 0.01094 Eigenvalues --- 0.01161 0.01254 0.01273 0.01307 0.01343 Eigenvalues --- 0.01378 0.01407 0.01487 0.01491 0.01538 Eigenvalues --- 0.01558 0.01587 0.01617 0.01772 0.01856 Eigenvalues --- 0.01985 0.02062 0.02161 0.02204 0.02325 Eigenvalues --- 0.02378 0.02612 0.02859 0.03043 0.03073 Eigenvalues --- 0.03246 0.03431 0.03744 0.03833 0.03852 Eigenvalues --- 0.04124 0.04320 0.04333 0.04465 0.04514 Eigenvalues --- 0.04622 0.04647 0.04706 0.04791 0.04821 Eigenvalues --- 0.04867 0.04915 0.04951 0.05045 0.05103 Eigenvalues --- 0.05126 0.05253 0.05270 0.05335 0.05408 Eigenvalues --- 0.05529 0.05671 0.05729 0.05843 0.05999 Eigenvalues --- 0.06052 0.06099 0.06181 0.06241 0.06346 Eigenvalues --- 0.06549 0.06643 0.06701 0.06741 0.06811 Eigenvalues --- 0.06893 0.06953 0.07062 0.07126 0.07209 Eigenvalues --- 0.07282 0.07418 0.07627 0.07733 0.08157 Eigenvalues --- 0.08441 0.08574 0.08842 0.09050 0.09517 Eigenvalues --- 0.09600 0.09890 0.10077 0.10239 0.10247 Eigenvalues --- 0.10460 0.10685 0.10698 0.10702 0.10791 Eigenvalues --- 0.11623 0.11674 0.12434 0.12762 0.13429 Eigenvalues --- 0.14253 0.15372 0.15567 0.15850 0.15927 Eigenvalues --- 0.15951 0.15971 0.15989 0.15997 0.16001 Eigenvalues --- 0.16002 0.16018 0.16027 0.16032 0.16040 Eigenvalues --- 0.16070 0.16125 0.16246 0.16299 0.16407 Eigenvalues --- 0.16553 0.16755 0.16766 0.16915 0.17262 Eigenvalues --- 0.17650 0.17887 0.18358 0.18616 0.18714 Eigenvalues --- 0.19373 0.19469 0.20162 0.20367 0.20569 Eigenvalues --- 0.20868 0.21045 0.21853 0.22012 0.22734 Eigenvalues --- 0.23015 0.23453 0.24026 0.24486 0.24892 Eigenvalues --- 0.24920 0.25004 0.25023 0.25138 0.25194 Eigenvalues --- 0.25272 0.25600 0.25728 0.25977 0.26119 Eigenvalues --- 0.26418 0.26899 0.27072 0.27164 0.27266 Eigenvalues --- 0.27459 0.27760 0.27945 0.28251 0.28506 Eigenvalues --- 0.28545 0.28914 0.29642 0.30029 0.30177 Eigenvalues --- 0.30404 0.30516 0.30536 0.30548 0.30611 Eigenvalues --- 0.30666 0.30720 0.30812 0.30865 0.30899 Eigenvalues --- 0.30940 0.31023 0.31066 0.31131 0.31133 Eigenvalues --- 0.31148 0.31222 0.31432 0.31522 0.31621 Eigenvalues --- 0.31704 0.31775 0.31851 0.31927 0.31935 Eigenvalues --- 0.31939 0.31948 0.32083 0.32540 0.32626 Eigenvalues --- 0.33558 0.33938 0.35084 0.37246 0.38250 Eigenvalues --- 0.38604 0.38743 0.40592 0.40710 0.40891 Eigenvalues --- 0.40969 0.41197 0.41427 0.41516 0.41727 Eigenvalues --- 0.41900 0.42272 0.42568 0.42861 0.43213 Eigenvalues --- 0.43371 0.43726 0.44146 0.44353 0.44641 Eigenvalues --- 0.45084 0.46436 0.46613 0.48731 0.50603 Eigenvalues --- 0.51804 0.52133 0.52471 0.52853 0.53093 Eigenvalues --- 0.53193 0.53440 0.53519 0.53689 0.53902 Eigenvalues --- 0.54173 0.54378 0.54451 0.54844 0.54898 Eigenvalues --- 0.71790 0.77135 0.87867 0.89967 0.90128 Eigenvalues --- 0.90349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 RFO step: Lambda=-4.59626825D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -9.03D-04 SmlDif= 1.00D-05 RMS Error= 0.5774297698D-03 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.73965 0.10208 0.05961 0.09866 Iteration 1 RMS(Cart)= 0.01711718 RMS(Int)= 0.00009540 Iteration 2 RMS(Cart)= 0.00014551 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000590 ITry= 1 IFail=0 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 2.09D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53439 -0.00012 0.00004 -0.00019 -0.00016 2.53424 R2 2.58354 -0.00023 -0.00010 -0.00052 -0.00062 2.58292 R3 2.84778 -0.00003 0.00008 -0.00009 -0.00001 2.84777 R4 2.90548 0.00004 0.00011 0.00032 0.00043 2.90591 R5 2.07398 -0.00026 0.00000 -0.00074 -0.00075 2.07323 R6 2.68851 0.00022 0.00003 0.00112 0.00116 2.68967 R7 2.67967 -0.00048 -0.00012 -0.00071 -0.00083 2.67884 R8 2.89784 0.00020 -0.00009 0.00079 0.00070 2.89854 R9 2.07880 -0.00022 0.00000 -0.00057 -0.00057 2.07823 R10 2.66430 0.00008 0.00011 -0.00030 -0.00019 2.66411 R11 2.83846 0.00028 -0.00005 0.00071 0.00066 2.83912 R12 2.07667 -0.00017 -0.00001 -0.00047 -0.00048 2.07619 R13 2.71645 -0.00010 0.00012 -0.00030 -0.00018 2.71627 R14 2.04987 -0.00008 -0.00002 -0.00019 -0.00021 2.04965 R15 2.71052 0.00018 0.00020 0.00096 0.00116 2.71168 R16 1.84989 0.00024 -0.00002 0.00038 0.00035 1.85024 R17 1.83320 0.00004 0.00000 0.00005 0.00005 1.83325 R18 2.54806 -0.00041 0.00000 -0.00098 -0.00098 2.54707 R19 2.28711 -0.00001 0.00002 0.00000 0.00002 2.28713 R20 2.72474 0.00019 -0.00003 0.00042 0.00038 2.72512 R21 2.06397 -0.00011 -0.00002 -0.00032 -0.00033 2.06364 R22 2.06760 -0.00017 0.00001 -0.00029 -0.00029 2.06731 R23 2.06012 -0.00021 -0.00003 -0.00039 -0.00042 2.05970 R24 2.91245 -0.00041 0.00003 -0.00159 -0.00156 2.91088 R25 2.06989 -0.00018 -0.00010 -0.00044 -0.00053 2.06935 R26 2.70043 0.00009 -0.00005 0.00057 0.00052 2.70095 R27 2.87865 -0.00013 -0.00011 -0.00050 -0.00060 2.87805 R28 2.92162 0.00008 0.00001 0.00111 0.00113 2.92275 R29 2.06591 -0.00029 0.00016 -0.00076 -0.00059 2.06532 R30 2.66769 0.00005 -0.00009 -0.00048 -0.00058 2.66712 R31 2.68667 0.00001 -0.00030 -0.00036 -0.00066 2.68601 R32 2.89620 -0.00005 -0.00005 0.00019 0.00014 2.89635 R33 2.07572 -0.00008 0.00007 -0.00023 -0.00016 2.07556 R34 2.68458 0.00015 -0.00016 0.00038 0.00022 2.68480 R35 2.95793 -0.00019 -0.00005 0.00042 0.00037 2.95830 R36 2.06572 -0.00019 0.00001 -0.00056 -0.00055 2.06517 R37 2.70768 -0.00041 0.00017 -0.00103 -0.00086 2.70683 R38 2.05461 0.00001 0.00002 -0.00013 -0.00012 2.05450 R39 2.71729 -0.00013 -0.00082 -0.00046 -0.00128 2.71600 R40 1.83375 0.00044 0.00001 0.00073 0.00074 1.83449 R41 1.84154 0.00008 0.00002 0.00009 0.00011 1.84165 R42 2.52593 -0.00011 0.00020 -0.00009 0.00011 2.52605 R43 2.29324 -0.00023 0.00000 -0.00021 -0.00021 2.29303 R44 2.72313 -0.00018 -0.00006 -0.00043 -0.00050 2.72264 R45 2.06513 -0.00007 0.00000 -0.00014 -0.00014 2.06499 R46 2.05946 -0.00010 0.00001 -0.00021 -0.00020 2.05926 R47 2.06507 -0.00008 0.00000 -0.00016 -0.00016 2.06491 R48 2.90143 0.00029 0.00021 0.00035 0.00057 2.90200 R49 2.07632 -0.00007 -0.00017 -0.00024 -0.00041 2.07591 R50 2.69368 0.00072 0.00052 0.00266 0.00318 2.69686 R51 2.87609 0.00010 0.00001 -0.00026 -0.00025 2.87584 R52 2.93164 -0.00006 0.00016 0.00032 0.00047 2.93211 R53 2.06394 -0.00001 0.00004 -0.00001 0.00003 2.06397 R54 2.69547 0.00006 0.00037 0.00042 0.00078 2.69626 R55 2.66387 -0.00043 -0.00037 -0.00133 -0.00170 2.66217 R56 2.89266 -0.00009 0.00044 0.00044 0.00088 2.89355 R57 2.07508 -0.00010 -0.00002 -0.00024 -0.00026 2.07482 R58 2.67567 -0.00009 -0.00015 -0.00018 -0.00033 2.67534 R59 2.95779 -0.00007 -0.00005 0.00000 -0.00005 2.95774 R60 2.07140 -0.00014 -0.00050 -0.00026 -0.00076 2.07063 R61 2.68752 -0.00097 0.00056 -0.00180 -0.00124 2.68628 R62 2.06283 -0.00005 0.00018 -0.00022 -0.00004 2.06278 R63 2.70233 -0.00067 0.00013 -0.00154 -0.00142 2.70091 R64 1.83854 0.00025 0.00006 0.00039 0.00045 1.83899 R65 1.83827 0.00022 -0.00055 0.00055 0.00000 1.83827 R66 2.53921 -0.00024 0.00007 -0.00041 -0.00034 2.53887 R67 2.28990 -0.00027 -0.00013 -0.00024 -0.00036 2.28953 R68 2.72543 0.00019 -0.00001 0.00062 0.00060 2.72603 R69 2.06456 -0.00010 0.00002 -0.00024 -0.00022 2.06435 R70 2.06511 -0.00012 -0.00002 -0.00037 -0.00039 2.06472 R71 2.05943 -0.00015 0.00001 -0.00039 -0.00038 2.05905 R72 2.92322 0.00019 0.00015 0.00027 0.00043 2.92364 R73 2.07159 -0.00007 -0.00006 -0.00001 -0.00007 2.07152 R74 2.70595 -0.00037 -0.00001 -0.00076 -0.00077 2.70518 R75 2.92018 0.00015 0.00011 0.00041 0.00052 2.92070 R76 2.91217 0.00108 -0.00017 0.00324 0.00307 2.91523 R77 2.07205 -0.00027 0.00008 -0.00087 -0.00079 2.07126 R78 2.75447 0.00015 0.00008 0.00041 0.00048 2.75495 R79 2.59461 -0.00006 -0.00007 0.00025 0.00018 2.59478 R80 2.90979 -0.00018 -0.00011 -0.00078 -0.00089 2.90890 R81 2.07730 -0.00042 0.00018 -0.00136 -0.00118 2.07612 R82 2.68922 0.00053 -0.00039 0.00136 0.00096 2.69019 R83 2.90248 0.00013 -0.00020 0.00007 -0.00013 2.90235 R84 2.07220 -0.00011 -0.00005 -0.00027 -0.00032 2.07188 R85 2.67153 0.00015 0.00007 0.00033 0.00040 2.67193 R86 2.07123 -0.00005 -0.00002 -0.00004 -0.00006 2.07117 R87 1.84266 0.00059 -0.00019 0.00142 0.00123 1.84389 R88 1.83418 0.00015 0.00004 0.00023 0.00027 1.83445 R89 1.85076 0.00000 0.00001 0.00001 0.00002 1.85078 R90 2.53306 -0.00027 -0.00013 -0.00032 -0.00046 2.53261 R91 2.28558 -0.00008 0.00008 -0.00021 -0.00013 2.28544 R92 1.85907 -0.00024 0.00003 -0.00048 -0.00045 1.85862 A1 2.16701 0.00005 0.00007 0.00028 0.00037 2.16737 A2 2.11658 -0.00004 -0.00025 0.00044 0.00018 2.11675 A3 1.99916 -0.00002 0.00020 -0.00076 -0.00057 1.99859 A4 1.88868 0.00014 -0.00023 0.00026 0.00003 1.88871 A5 1.95509 -0.00010 0.00009 -0.00061 -0.00051 1.95459 A6 1.98031 0.00015 0.00052 0.00145 0.00196 1.98227 A7 1.89331 0.00002 -0.00005 -0.00048 -0.00054 1.89277 A8 1.84315 0.00000 -0.00043 0.00017 -0.00025 1.84290 A9 1.89820 -0.00020 0.00005 -0.00081 -0.00076 1.89743 A10 1.89086 -0.00006 0.00013 -0.00070 -0.00056 1.89030 A11 1.87132 0.00000 -0.00016 -0.00006 -0.00022 1.87110 A12 1.97294 0.00003 0.00012 0.00074 0.00086 1.97380 A13 1.88314 0.00002 0.00002 -0.00063 -0.00062 1.88253 A14 1.88478 0.00004 -0.00008 0.00075 0.00067 1.88546 A15 1.95796 -0.00003 -0.00003 -0.00020 -0.00023 1.95774 A16 1.92732 -0.00006 -0.00002 -0.00039 -0.00040 1.92691 A17 1.87330 0.00006 0.00005 0.00048 0.00053 1.87382 A18 1.85441 -0.00007 0.00009 -0.00080 -0.00071 1.85370 A19 1.91626 -0.00008 0.00004 -0.00051 -0.00048 1.91579 A20 1.96278 0.00015 -0.00002 0.00070 0.00068 1.96346 A21 1.92693 0.00000 -0.00013 0.00051 0.00038 1.92731 A22 2.12459 -0.00002 -0.00002 -0.00070 -0.00071 2.12388 A23 2.05757 -0.00006 0.00001 -0.00003 -0.00003 2.05754 A24 2.10048 0.00009 0.00001 0.00068 0.00069 2.10117 A25 2.03488 0.00008 0.00003 0.00098 0.00104 2.03592 A26 2.11328 -0.00076 0.00030 -0.00115 -0.00084 2.11243 A27 1.86838 0.00008 -0.00011 -0.00057 -0.00069 1.86770 A28 1.88072 0.00001 -0.00006 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-2.83294 -0.00040 -0.00609 -0.00771 -0.01382 -2.84676 D138 1.52970 0.00009 0.00028 0.00703 0.00730 1.53700 D139 -0.52520 0.00008 0.00057 0.00710 0.00767 -0.51753 D140 -2.65383 0.00003 0.00035 0.00644 0.00679 -2.64704 D141 -0.51280 0.00012 0.00061 0.00716 0.00777 -0.50502 D142 -2.56770 0.00011 0.00090 0.00724 0.00814 -2.55956 D143 1.58686 0.00005 0.00068 0.00657 0.00726 1.59412 D144 -2.63678 -0.00007 0.00093 0.00577 0.00670 -2.63008 D145 1.59150 -0.00008 0.00122 0.00585 0.00707 1.59857 D146 -0.53713 -0.00014 0.00101 0.00518 0.00619 -0.53094 D147 -0.59601 0.00011 -0.00242 -0.00799 -0.01043 -0.60644 D148 -2.69927 -0.00008 -0.00228 -0.00847 -0.01077 -2.71004 D149 1.50580 -0.00027 -0.00222 -0.00936 -0.01159 1.49420 D150 -2.46648 -0.00023 0.00330 -0.01193 -0.00862 -2.47510 D151 -0.35219 -0.00030 0.00410 -0.01259 -0.00849 -0.36068 D152 1.65793 -0.00023 0.00402 -0.01151 -0.00749 1.65044 D153 0.99482 -0.00002 0.00138 0.00315 0.00454 0.99936 D154 3.08352 0.00001 0.00226 0.00209 0.00436 3.08788 D155 -1.12556 0.00015 -0.00048 0.00158 0.00111 -1.12445 D156 3.03593 -0.00004 0.00128 0.00346 0.00475 3.04068 D157 -1.15855 -0.00001 0.00216 0.00240 0.00456 -1.15399 D158 0.91555 0.00013 -0.00058 0.00189 0.00131 0.91687 D159 -1.15171 0.00003 0.00147 0.00385 0.00532 -1.14639 D160 0.93700 0.00006 0.00234 0.00279 0.00514 0.94213 D161 3.01110 0.00019 -0.00040 0.00228 0.00188 3.01299 D162 1.10053 -0.00007 0.00156 -0.00463 -0.00307 1.09746 D163 -3.06189 -0.00008 0.00124 -0.00541 -0.00417 -3.06606 D164 -0.99208 -0.00006 0.00129 -0.00535 -0.00406 -0.99614 D165 -2.47600 -0.00033 0.00048 -0.01193 -0.01145 -2.48745 D166 -0.39141 0.00006 -0.00063 -0.01031 -0.01094 -0.40235 D167 1.71263 -0.00012 -0.00109 -0.01207 -0.01316 1.69947 D168 1.71198 -0.00034 -0.00023 -0.01065 -0.01089 1.70109 D169 -2.48661 0.00005 -0.00135 -0.00904 -0.01038 -2.49699 D170 -0.38257 -0.00013 -0.00181 -0.01080 -0.01260 -0.39516 D171 -0.40497 -0.00037 0.00294 -0.00915 -0.00622 -0.41118 D172 1.67962 0.00002 0.00182 -0.00754 -0.00571 1.67392 D173 -2.49952 -0.00016 0.00136 -0.00929 -0.00792 -2.50744 D174 2.37869 -0.00013 -0.04140 -0.00205 -0.04345 2.33524 D175 0.26276 -0.00030 -0.04271 -0.00367 -0.04639 0.21637 D176 -1.83958 -0.00018 -0.04181 -0.00245 -0.04425 -1.88383 D177 2.71965 -0.00021 -0.00030 -0.00265 -0.00296 2.71669 D178 -1.48471 -0.00004 -0.00022 -0.00239 -0.00261 -1.48732 D179 0.63954 -0.00014 -0.00059 -0.00244 -0.00304 0.63650 D180 3.10061 -0.00014 0.00117 -0.00315 -0.00198 3.09863 D181 0.01069 0.00012 -0.00026 0.00241 0.00216 0.01284 D182 -1.02494 -0.00012 -0.00219 -0.00868 -0.01087 -1.03581 D183 1.08188 -0.00010 -0.00224 -0.00841 -0.01065 1.07123 D184 -3.11699 -0.00004 -0.00214 -0.00780 -0.00995 -3.12694 D185 -2.59554 0.00002 0.00131 0.00506 0.00637 -2.58916 D186 1.57010 0.00001 0.00167 0.00404 0.00571 1.57581 D187 -0.51760 -0.00001 0.00162 0.00471 0.00633 -0.51128 D188 1.66609 0.00007 0.00143 0.00545 0.00688 1.67297 D189 -0.45146 0.00005 0.00179 0.00442 0.00621 -0.44524 D190 -2.53916 0.00003 0.00174 0.00509 0.00683 -2.53233 D191 -0.53720 -0.00004 0.00143 0.00403 0.00546 -0.53175 D192 -2.65476 -0.00005 0.00179 0.00300 0.00479 -2.64996 D193 1.54073 -0.00007 0.00174 0.00367 0.00541 1.54614 D194 -0.66404 -0.00011 -0.00164 -0.00349 -0.00512 -0.66916 D195 -2.71501 -0.00009 -0.00159 -0.00372 -0.00530 -2.72032 D196 1.56519 0.00007 -0.00157 -0.00149 -0.00306 1.56213 D197 2.44154 0.00005 -0.00028 0.00808 0.00781 2.44935 D198 -0.72527 -0.00002 0.00101 0.00204 0.00306 -0.72222 D199 -1.77332 0.00011 -0.00014 0.00827 0.00813 -1.76519 D200 1.34306 0.00004 0.00115 0.00223 0.00338 1.34643 D201 0.20869 0.00006 -0.00021 0.00671 0.00650 0.21518 D202 -2.95813 -0.00001 0.00107 0.00067 0.00174 -2.95638 D203 1.59414 0.00017 0.00067 0.01006 0.01074 1.60488 D204 -0.49914 0.00003 0.00105 0.00722 0.00828 -0.49086 D205 -2.57228 -0.00015 0.00087 0.00739 0.00827 -2.56401 D206 -0.46960 0.00017 0.00094 0.00940 0.01034 -0.45926 D207 -2.56287 0.00003 0.00132 0.00656 0.00788 -2.55499 D208 1.64717 -0.00015 0.00114 0.00673 0.00787 1.65503 D209 -2.57331 0.00011 0.00040 0.00983 0.01024 -2.56307 D210 1.61660 -0.00003 0.00078 0.00700 0.00778 1.62438 D211 -0.45654 -0.00021 0.00060 0.00716 0.00777 -0.44878 D212 1.17161 -0.00003 0.00022 -0.00437 -0.00414 1.16746 D213 -0.91447 -0.00024 0.00071 -0.00697 -0.00625 -0.92072 D214 -2.95397 -0.00015 0.00117 -0.00703 -0.00585 -2.95982 D215 0.57078 0.00002 -0.00071 0.00664 0.00593 0.57671 D216 2.70326 0.00018 -0.00102 0.00791 0.00689 2.71014 D217 -1.54436 0.00015 -0.00127 0.00759 0.00632 -1.53805 D218 -0.60296 0.00011 -0.00080 -0.00721 -0.00802 -0.61098 D219 1.42658 0.00012 -0.00054 -0.00743 -0.00797 1.41861 D220 -2.84816 0.00013 -0.00048 -0.00750 -0.00798 -2.85615 D221 1.48525 0.00004 -0.00103 -0.00563 -0.00666 1.47859 D222 -2.76839 0.00004 -0.00077 -0.00585 -0.00661 -2.77501 D223 -0.75995 0.00005 -0.00071 -0.00592 -0.00663 -0.76658 D224 -2.68354 -0.00029 -0.00074 -0.00810 -0.00884 -2.69238 D225 -0.65400 -0.00028 -0.00047 -0.00832 -0.00879 -0.66279 D226 1.35444 -0.00027 -0.00041 -0.00839 -0.00880 1.34564 D227 -2.93899 0.00001 0.00488 -0.00807 -0.00319 -2.94217 D228 -0.81363 -0.00006 0.00488 -0.00839 -0.00351 -0.81714 D229 1.28924 -0.00018 0.00488 -0.00884 -0.00396 1.28528 D230 -1.00133 -0.00004 -0.00055 0.00055 0.00001 -1.00133 D231 1.08518 -0.00002 -0.00056 0.00054 -0.00001 1.08516 D232 -3.11723 0.00002 -0.00034 0.00032 -0.00002 -3.11725 D233 -3.02817 -0.00011 -0.00051 -0.00034 -0.00085 -3.02902 D234 -0.94166 -0.00009 -0.00052 -0.00036 -0.00088 -0.94253 D235 1.13912 -0.00006 -0.00031 -0.00057 -0.00088 1.13824 D236 1.21088 -0.00006 -0.00084 0.00142 0.00057 1.21145 D237 -2.98580 -0.00004 -0.00085 0.00140 0.00055 -2.98524 D238 -0.90502 -0.00001 -0.00064 0.00118 0.00055 -0.90447 D239 1.10870 -0.00008 0.00071 -0.00308 -0.00236 1.10634 D240 -1.09786 -0.00016 0.00089 -0.00381 -0.00292 -1.10078 D241 3.12838 -0.00006 0.00052 -0.00206 -0.00154 3.12684 D242 -0.00638 -0.00001 0.00054 -0.00469 -0.00415 -0.01052 D243 -3.12293 0.00005 -0.00074 0.00128 0.00054 -3.12239 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.103780 0.001800 NO RMS Displacement 0.017121 0.001200 NO Predicted change in Energy=-8.288031D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 12:57:27 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.547447 0.097860 0.926375 2 6 0 -5.978629 0.215948 -0.852408 3 6 0 -6.627290 1.545903 -1.270868 4 6 0 -8.145252 1.419240 -1.090807 5 6 0 -8.464715 0.791029 0.236026 6 1 0 -6.425116 1.683282 -2.343110 7 1 0 -8.566125 2.433235 -1.132767 8 1 0 -9.445568 0.918015 0.681249 9 1 0 -6.378613 -0.577953 -1.495353 10 8 0 -6.265542 -0.114021 0.502074 11 8 0 -4.573819 0.186549 -1.039956 12 8 0 -6.186639 2.642116 -0.501690 13 1 0 -5.297520 2.884919 -0.832083 14 8 0 -8.616610 0.634195 -2.198780 15 1 0 -9.500565 0.304455 -1.972905 16 6 0 -7.860626 -0.479721 2.282578 17 8 0 -7.199300 -1.577102 2.701041 18 8 0 -8.679515 0.044478 3.003311 19 6 0 -6.621010 -2.539124 1.795688 20 1 0 -6.682382 -3.493947 2.322066 21 1 0 -7.193575 -2.604866 0.865834 22 1 0 -5.582098 -2.299945 1.568883 23 6 0 -2.441353 -0.455719 -0.181404 24 6 0 -0.905095 1.302645 -0.610832 25 6 0 -1.755350 2.097220 0.407918 26 6 0 -3.242217 1.938779 0.071421 27 6 0 -3.676360 0.434846 0.051840 28 1 0 -1.927783 -0.586367 0.776887 29 1 0 -1.486455 3.158820 0.323961 30 1 0 -3.828306 2.473743 0.822828 31 1 0 -4.145841 0.165327 0.994673 32 1 0 -0.663019 1.916677 -1.481945 33 8 0 -1.571106 0.170275 -1.126732 34 8 0 0.298511 0.948826 0.057344 35 8 0 -1.584597 1.635364 1.740592 36 1 0 -0.630037 1.640188 1.917192 37 8 0 -3.491895 2.568219 -1.190803 38 1 0 -3.598659 1.848019 -1.838631 39 6 0 -2.842884 -1.852929 -0.635387 40 8 0 -2.239192 -2.245395 -1.761605 41 8 0 -3.615076 -2.534109 0.006564 42 6 0 -2.572159 -3.575436 -2.204219 43 1 0 -3.643628 -3.651033 -2.405053 44 1 0 -1.996266 -3.728159 -3.116631 45 1 0 -2.296049 -4.309571 -1.443422 46 6 0 2.660995 0.900850 -0.465515 47 6 0 3.606108 -1.033744 0.525388 48 6 0 2.700161 -1.805105 -0.470479 49 6 0 1.279563 -1.234838 -0.434848 50 6 0 1.281352 0.295548 -0.762980 51 1 0 3.315238 0.666074 -1.316161 52 1 0 2.663595 -2.849781 -0.134618 53 1 0 0.665574 -1.751337 -1.181090 54 1 0 1.041143 0.452849 -1.816119 55 1 0 3.557487 -1.483781 1.519378 56 8 0 3.196404 0.318693 0.722381 57 8 0 4.921214 -1.071764 0.021750 58 8 0 3.170041 -1.721468 -1.803333 59 1 0 4.042950 -2.151502 -1.814537 60 8 0 0.767042 -1.486497 0.866957 61 1 0 0.357126 -0.654075 1.159070 62 6 0 2.610476 2.418485 -0.364530 63 8 0 3.437008 2.905917 0.575830 64 8 0 1.935654 3.101166 -1.103759 65 6 0 3.472429 4.344361 0.678742 66 1 0 3.787336 4.785852 -0.269556 67 1 0 2.484632 4.728848 0.943704 68 1 0 4.193442 4.559781 1.466756 69 6 0 7.202790 -1.846086 0.251795 70 6 0 7.550472 0.347956 -0.705188 71 6 0 6.844911 1.092377 0.447143 72 6 0 6.411026 0.123847 1.562136 73 6 0 5.980323 -1.225811 0.969032 74 1 0 7.743218 -2.462705 0.979380 75 1 0 5.955748 1.595552 0.043162 76 1 0 7.294742 -0.064279 2.183208 77 1 0 5.650582 -1.897174 1.770153 78 1 0 6.820668 0.063286 -1.471809 79 8 0 8.156222 -0.873553 -0.189116 80 8 0 8.535087 1.093334 -1.305480 81 1 0 8.926411 1.651164 -0.607077 82 8 0 7.762090 2.056519 0.952921 83 1 0 7.392978 2.394288 1.784798 84 8 0 5.458553 0.722184 2.418857 85 1 0 4.656822 0.917354 1.891275 86 6 0 6.810663 -2.776540 -0.918366 87 8 0 7.612747 -2.654997 -1.985145 88 8 0 5.892677 -3.562533 -0.871704 89 1 0 8.278777 -1.967568 -1.758881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1353546 0.0220795 0.0208281 Leave Link 202 at Sat Mar 29 12:57:27 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7740.8700694530 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 12:57:28 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 689 695 701 707 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 12:57:30 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 Sat Mar 29 12:57:30 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000868 0.000689 -0.000541 Rot= 1.000000 0.000073 -0.000052 0.000001 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= -2856.86105152433 Leave Link 401 at Sat Mar 29 12:57:36 2014, MaxMem= 1048576000 cpu: 44.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.96831018142 DIIS: error= 4.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96831018142 IErMin= 1 ErrMin= 4.66D-04 ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-04 BMatP= 6.63D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=6.01D-05 MaxDP=6.94D-03 OVMax= 5.34D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.01D-05 CP: 1.00D+00 E= -2856.96946713443 Delta-E= -0.001156953007 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96946713443 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 6.63D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.431D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.431D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.22D-03 DE=-1.16D-03 OVMax= 1.79D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 1.05D+00 E= -2856.96945613651 Delta-E= 0.000010997917 Rises=F Damp=F DIIS: error= 2.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96946713443 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-05 BMatP= 1.68D-05 IDIUse=3 WtCom= 3.83D-01 WtEn= 6.17D-01 Coeff-Com: -0.476D-01 0.670D+00 0.377D+00 Coeff-En: 0.000D+00 0.621D+00 0.379D+00 Coeff: -0.182D-01 0.640D+00 0.378D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=1.08D-03 DE= 1.10D-05 OVMax= 1.61D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.66D-06 CP: 1.00D+00 1.07D+00 4.66D-01 E= -2856.96948409080 Delta-E= -0.000027954289 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96948409080 IErMin= 4 ErrMin= 7.70D-05 ErrMax= 7.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-01 0.241D+00 0.225D+00 0.555D+00 Coeff: -0.211D-01 0.241D+00 0.225D+00 0.555D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=3.17D-04 DE=-2.80D-05 OVMax= 4.50D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96972737383 Delta-E= -0.000243283033 Rises=F Damp=F DIIS: error= 9.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96972737383 IErMin= 1 ErrMin= 9.85D-05 ErrMax= 9.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-06 BMatP= 7.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=3.17D-04 DE=-2.43D-04 OVMax= 3.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.96973333572 Delta-E= -0.000005961885 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96973333572 IErMin= 2 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 7.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D+00 0.825D+00 Coeff: 0.175D+00 0.825D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=3.83D-04 DE=-5.96D-06 OVMax= 5.83D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 1.00D+00 E= -2856.96973218081 Delta-E= 0.000001154911 Rises=F Damp=F DIIS: error= 7.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96973333572 IErMin= 2 ErrMin= 4.45D-05 ErrMax= 7.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-06 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-02 0.608D+00 0.396D+00 Coeff: -0.337D-02 0.608D+00 0.396D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.68D-04 DE= 1.15D-06 OVMax= 4.09D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.51D-07 CP: 1.00D+00 1.01D+00 4.11D-01 E= -2856.96973416283 Delta-E= -0.000001982024 Rises=F Damp=F DIIS: error= 8.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96973416283 IErMin= 4 ErrMin= 8.48D-06 ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.370D+00 0.253D+00 0.383D+00 Coeff: -0.595D-02 0.370D+00 0.253D+00 0.383D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=2.60D-05 DE=-1.98D-06 OVMax= 4.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.01D+00 4.15D-01 5.09D-01 E= -2856.96973420426 Delta-E= -0.000000041433 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96973420426 IErMin= 5 ErrMin= 4.13D-07 ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 5.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.123D+00 0.852D-01 0.158D+00 0.636D+00 Coeff: -0.223D-02 0.123D+00 0.852D-01 0.158D+00 0.636D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=2.67D-06 DE=-4.14D-08 OVMax= 2.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 1.01D+00 4.16D-01 5.17D-01 8.94D-01 E= -2856.96973420473 Delta-E= -0.000000000466 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96973420473 IErMin= 6 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 6.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-03 0.161D-01 0.117D-01 0.327D-01 0.324D+00 0.616D+00 Coeff: -0.395D-03 0.161D-01 0.117D-01 0.327D-01 0.324D+00 0.616D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.07D-06 DE=-4.66D-10 OVMax= 9.36D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.01D+00 4.16D-01 5.23D-01 9.27D-01 CP: 7.59D-01 E= -2856.96973420468 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96973420473 IErMin= 7 ErrMin= 5.18D-08 ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-05-0.358D-02-0.221D-02 0.145D-02 0.105D+00 0.325D+00 Coeff-Com: 0.574D+00 Coeff: 0.314D-05-0.358D-02-0.221D-02 0.145D-02 0.105D+00 0.325D+00 Coeff: 0.574D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=3.95D-07 DE= 4.55D-11 OVMax= 3.36D-07 SCF Done: E(RB3LYP) = -2856.96973420 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0086 KE= 2.832475545093D+03 PE=-2.217392822844D+04 EE= 8.743612879687D+03 Leave Link 502 at Sat Mar 29 13:00:35 2014, MaxMem= 1048576000 cpu: 1428.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:00:36 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:00:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:01:31 2014, MaxMem= 1048576000 cpu: 441.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.69392687D+00 5.28078921D-01-5.51337290D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025852 0.000049089 -0.000106040 2 6 0.000147556 0.000125545 -0.000447436 3 6 -0.000023694 0.000038973 0.000098196 4 6 -0.000046179 -0.000049750 -0.000150994 5 6 -0.000076060 -0.000084494 0.000092432 6 1 0.000037303 -0.000013730 0.000042167 7 1 -0.000042240 -0.000046929 -0.000007211 8 1 0.000047743 0.000053724 0.000048486 9 1 0.000049012 0.000034872 0.000006658 10 8 0.000005469 0.000088095 0.000223223 11 8 -0.000161487 -0.000158651 0.000025666 12 8 0.000045885 -0.000048909 0.000068538 13 1 0.000028392 0.000098526 -0.000018143 14 8 0.000063052 0.000032666 0.000029128 15 1 -0.000019970 0.000010546 -0.000013150 16 6 0.000285974 -0.000051184 -0.000064903 17 8 -0.000506577 -0.000120111 -0.000019953 18 8 0.000045420 0.000099580 0.000080774 19 6 0.000330079 -0.000025437 -0.000055027 20 1 0.000035217 0.000064457 0.000049181 21 1 -0.000053343 -0.000015793 0.000058049 22 1 -0.000031582 -0.000045382 -0.000056941 23 6 -0.000108936 -0.000031237 0.000098398 24 6 0.000061052 -0.000162519 0.000046200 25 6 -0.000052768 0.000118214 -0.000054973 26 6 -0.000097595 0.000188147 -0.000015557 27 6 0.000127158 0.000059331 0.000100123 28 1 0.000022032 0.000045104 -0.000052396 29 1 0.000024608 -0.000033743 -0.000033338 30 1 -0.000025162 -0.000067611 -0.000018490 31 1 -0.000060245 -0.000008314 0.000022906 32 1 -0.000012109 -0.000021893 0.000012638 33 8 -0.000068969 0.000172499 -0.000129189 34 8 -0.000016471 -0.000133262 -0.000133145 35 8 0.000003046 -0.000244177 0.000033429 36 1 0.000093782 0.000101646 0.000080917 37 8 0.000085347 -0.000240991 -0.000012027 38 1 -0.000077831 0.000034100 -0.000028220 39 6 -0.000203725 -0.000019329 -0.000059094 40 8 0.000039385 -0.000042124 0.000018990 41 8 0.000080658 0.000002926 0.000044050 42 6 0.000040530 0.000067332 0.000055317 43 1 -0.000001505 0.000003400 -0.000000522 44 1 -0.000007119 0.000000619 0.000016224 45 1 -0.000009999 0.000001144 -0.000013944 46 6 -0.000109950 0.000088644 -0.000218045 47 6 0.000177852 0.000214020 0.000001989 48 6 -0.000050676 -0.000022242 -0.000103857 49 6 -0.000276889 -0.000181860 0.000113767 50 6 0.000138153 0.000017398 0.000339947 51 1 -0.000008151 -0.000069520 -0.000026482 52 1 -0.000043859 0.000015376 0.000012103 53 1 -0.000008893 0.000071456 -0.000082254 54 1 -0.000032009 -0.000019511 -0.000000043 55 1 0.000043645 0.000020952 0.000013277 56 8 -0.000073195 -0.000074396 0.000251585 57 8 0.000031034 -0.000253081 0.000125462 58 8 -0.000207595 0.000058096 0.000042595 59 1 0.000064333 0.000035578 0.000003802 60 8 0.000468651 0.000283635 -0.000104250 61 1 -0.000167016 -0.000110167 -0.000194768 62 6 -0.000056606 -0.000019052 0.000068102 63 8 0.000134110 -0.000026473 -0.000101997 64 8 0.000066716 -0.000013474 0.000012869 65 6 -0.000093037 0.000099647 0.000058634 66 1 0.000041482 -0.000013671 0.000009609 67 1 0.000023471 -0.000011631 -0.000049502 68 1 -0.000023963 -0.000014503 0.000001010 69 6 0.000035624 0.000200072 -0.000096354 70 6 0.000063664 -0.000176880 -0.000128857 71 6 -0.000357004 -0.000107094 0.000116100 72 6 0.000209251 0.000039648 -0.000003769 73 6 -0.000173081 0.000201629 -0.000088065 74 1 0.000039310 -0.000036285 -0.000107473 75 1 0.000065478 -0.000017466 0.000037374 76 1 -0.000013460 -0.000001216 -0.000064678 77 1 0.000003663 0.000029699 0.000048917 78 1 0.000096306 0.000011661 -0.000100337 79 8 -0.000106721 -0.000022675 0.000057295 80 8 -0.000135043 -0.000117972 -0.000186056 81 1 0.000047134 -0.000012917 0.000071450 82 8 0.000119161 0.000172154 0.000247037 83 1 -0.000067564 0.000026449 0.000092070 84 8 0.000068118 0.000124095 0.000039930 85 1 -0.000088707 0.000009299 0.000005752 86 6 0.000281051 -0.000284912 0.000182125 87 8 -0.000027100 0.000096288 -0.000032128 88 8 -0.000109503 0.000031637 -0.000115727 89 1 -0.000009176 -0.000065399 -0.000009155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506577 RMS 0.000113975 Leave Link 716 at Sat Mar 29 13:01:31 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 0.000420911 RMS 0.000077968 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 = .77968D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 45 46 47 DE= -7.82D-05 DEPred=-8.29D-05 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 3.5138D-01 3.6191D-01 Trust test= 9.44D-01 RLast= 1.21D-01 DXMaxT set to 3.51D-01 ITU= 1 1 0 -1 0 -1 1 0 0 1 -1 -1 1 -1 1 1 1 -1 1 0 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 ITU= 1 0 -1 0 0 1 0 Eigenvalues --- 0.00165 0.00180 0.00348 0.00390 0.00431 Eigenvalues --- 0.00473 0.00515 0.00591 0.00603 0.00633 Eigenvalues --- 0.00667 0.00743 0.00800 0.00955 0.01085 Eigenvalues --- 0.01115 0.01219 0.01277 0.01308 0.01332 Eigenvalues --- 0.01377 0.01394 0.01472 0.01488 0.01507 Eigenvalues --- 0.01553 0.01580 0.01609 0.01804 0.01859 Eigenvalues --- 0.02010 0.02056 0.02162 0.02205 0.02327 Eigenvalues --- 0.02385 0.02613 0.02927 0.03024 0.03082 Eigenvalues --- 0.03246 0.03458 0.03744 0.03837 0.03859 Eigenvalues --- 0.04170 0.04326 0.04331 0.04461 0.04518 Eigenvalues --- 0.04616 0.04628 0.04708 0.04784 0.04821 Eigenvalues --- 0.04868 0.04921 0.04963 0.05055 0.05096 Eigenvalues --- 0.05125 0.05249 0.05275 0.05335 0.05388 Eigenvalues --- 0.05525 0.05672 0.05728 0.05863 0.06009 Eigenvalues --- 0.06059 0.06101 0.06201 0.06244 0.06346 Eigenvalues --- 0.06584 0.06636 0.06694 0.06757 0.06827 Eigenvalues --- 0.06909 0.06950 0.07053 0.07119 0.07217 Eigenvalues --- 0.07276 0.07415 0.07630 0.07714 0.08153 Eigenvalues --- 0.08368 0.08585 0.08863 0.09044 0.09496 Eigenvalues --- 0.09580 0.09830 0.10072 0.10242 0.10244 Eigenvalues --- 0.10458 0.10682 0.10698 0.10709 0.10798 Eigenvalues --- 0.11560 0.11627 0.12421 0.12725 0.13382 Eigenvalues --- 0.14277 0.15331 0.15554 0.15742 0.15938 Eigenvalues --- 0.15960 0.15962 0.15984 0.15998 0.16000 Eigenvalues --- 0.16002 0.16016 0.16022 0.16039 0.16051 Eigenvalues --- 0.16075 0.16125 0.16236 0.16316 0.16431 Eigenvalues --- 0.16587 0.16745 0.16864 0.17019 0.17299 Eigenvalues --- 0.17608 0.17706 0.18465 0.18633 0.18759 Eigenvalues --- 0.19205 0.19551 0.20170 0.20204 0.20498 Eigenvalues --- 0.20891 0.21084 0.21879 0.21998 0.22746 Eigenvalues --- 0.23012 0.23439 0.24032 0.24488 0.24902 Eigenvalues --- 0.24929 0.24962 0.25015 0.25107 0.25199 Eigenvalues --- 0.25251 0.25546 0.25619 0.25908 0.26171 Eigenvalues --- 0.26408 0.26846 0.27077 0.27197 0.27264 Eigenvalues --- 0.27565 0.27812 0.27848 0.28103 0.28292 Eigenvalues --- 0.28564 0.28812 0.29722 0.29928 0.30150 Eigenvalues --- 0.30409 0.30513 0.30529 0.30552 0.30610 Eigenvalues --- 0.30667 0.30718 0.30815 0.30868 0.30907 Eigenvalues --- 0.30947 0.31019 0.31066 0.31132 0.31133 Eigenvalues --- 0.31156 0.31222 0.31434 0.31543 0.31617 Eigenvalues --- 0.31711 0.31778 0.31864 0.31932 0.31935 Eigenvalues --- 0.31942 0.31953 0.32122 0.32503 0.32644 Eigenvalues --- 0.33558 0.33966 0.34967 0.37233 0.38145 Eigenvalues --- 0.38553 0.38712 0.40455 0.40710 0.40888 Eigenvalues --- 0.40974 0.41211 0.41427 0.41555 0.41724 Eigenvalues --- 0.41833 0.42258 0.42551 0.42907 0.43072 Eigenvalues --- 0.43219 0.43709 0.44177 0.44469 0.44648 Eigenvalues --- 0.45091 0.46436 0.46619 0.48507 0.50638 Eigenvalues --- 0.51889 0.52139 0.52550 0.52844 0.53068 Eigenvalues --- 0.53176 0.53486 0.53541 0.53799 0.53868 Eigenvalues --- 0.54202 0.54380 0.54446 0.54847 0.54946 Eigenvalues --- 0.71829 0.77030 0.87881 0.89960 0.90128 Eigenvalues --- 0.90350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.09669797D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -9.03D-04 SmlDif= 1.00D-05 RMS Error= 0.4653000920D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.19234 0.24691 -0.11777 -0.05791 -0.26356 Iteration 1 RMS(Cart)= 0.05824283 RMS(Int)= 0.00053557 Iteration 2 RMS(Cart)= 0.00107384 RMS(Int)= 0.00001198 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001196 ITry= 1 IFail=0 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53424 -0.00002 0.00005 -0.00016 -0.00011 2.53413 R2 2.58292 -0.00017 -0.00012 -0.00024 -0.00035 2.58257 R3 2.84777 0.00001 0.00026 0.00002 0.00029 2.84806 R4 2.90591 -0.00003 -0.00039 0.00074 0.00035 2.90626 R5 2.07323 -0.00005 0.00008 -0.00056 -0.00048 2.07275 R6 2.68967 0.00008 0.00003 0.00041 0.00043 2.69011 R7 2.67884 -0.00036 0.00007 -0.00013 -0.00006 2.67878 R8 2.89854 0.00007 -0.00003 0.00042 0.00039 2.89893 R9 2.07823 -0.00004 0.00014 -0.00048 -0.00034 2.07788 R10 2.66411 0.00009 0.00020 0.00029 0.00049 2.66460 R11 2.83912 0.00012 0.00001 0.00035 0.00037 2.83949 R12 2.07619 -0.00003 0.00008 -0.00033 -0.00025 2.07594 R13 2.71627 -0.00005 -0.00004 -0.00007 -0.00011 2.71616 R14 2.04965 -0.00002 -0.00003 -0.00014 -0.00017 2.04948 R15 2.71168 -0.00004 -0.00006 0.00068 0.00063 2.71230 R16 1.85024 0.00006 0.00000 0.00004 0.00005 1.85028 R17 1.83325 0.00001 -0.00001 0.00007 0.00005 1.83331 R18 2.54707 0.00000 -0.00021 -0.00060 -0.00081 2.54626 R19 2.28713 0.00006 0.00009 0.00008 0.00017 2.28730 R20 2.72512 0.00013 0.00015 0.00025 0.00040 2.72552 R21 2.06364 -0.00003 -0.00003 -0.00023 -0.00025 2.06338 R22 2.06731 -0.00002 0.00020 -0.00016 0.00005 2.06736 R23 2.05970 -0.00003 0.00004 -0.00039 -0.00035 2.05935 R24 2.91088 -0.00017 -0.00043 -0.00038 -0.00081 2.91008 R25 2.06935 -0.00004 0.00046 0.00007 0.00054 2.06989 R26 2.70095 0.00008 0.00029 -0.00047 -0.00018 2.70077 R27 2.87805 -0.00001 0.00028 0.00015 0.00043 2.87848 R28 2.92275 -0.00003 -0.00020 -0.00045 -0.00066 2.92209 R29 2.06532 -0.00003 -0.00009 -0.00055 -0.00064 2.06468 R30 2.66712 -0.00005 0.00041 -0.00024 0.00017 2.66729 R31 2.68601 -0.00005 0.00021 -0.00012 0.00009 2.68611 R32 2.89635 0.00001 -0.00025 -0.00009 -0.00034 2.89600 R33 2.07556 -0.00002 0.00002 -0.00019 -0.00017 2.07539 R34 2.68480 0.00017 0.00018 0.00044 0.00062 2.68542 R35 2.95830 -0.00018 0.00019 -0.00034 -0.00015 2.95814 R36 2.06517 -0.00003 0.00021 -0.00038 -0.00016 2.06500 R37 2.70683 -0.00006 -0.00029 -0.00023 -0.00052 2.70630 R38 2.05450 0.00005 0.00004 0.00002 0.00006 2.05455 R39 2.71600 -0.00017 0.00103 -0.00052 0.00051 2.71652 R40 1.83449 0.00011 -0.00008 0.00038 0.00029 1.83478 R41 1.84165 0.00000 0.00016 0.00028 0.00044 1.84209 R42 2.52605 -0.00004 0.00024 -0.00028 -0.00004 2.52601 R43 2.29303 -0.00003 -0.00005 -0.00015 -0.00020 2.29283 R44 2.72264 -0.00009 0.00012 -0.00022 -0.00010 2.72254 R45 2.06499 0.00000 0.00005 -0.00009 -0.00004 2.06496 R46 2.05926 -0.00002 0.00008 -0.00020 -0.00012 2.05914 R47 2.06491 -0.00001 0.00007 -0.00014 -0.00007 2.06485 R48 2.90200 -0.00001 0.00033 -0.00050 -0.00017 2.90183 R49 2.07591 0.00003 0.00012 0.00017 0.00029 2.07620 R50 2.69686 0.00017 -0.00023 0.00011 -0.00012 2.69674 R51 2.87584 0.00000 0.00001 0.00019 0.00021 2.87605 R52 2.93211 0.00016 -0.00031 0.00060 0.00030 2.93241 R53 2.06397 0.00000 0.00018 -0.00017 0.00001 2.06398 R54 2.69626 -0.00005 -0.00043 -0.00010 -0.00052 2.69574 R55 2.66217 -0.00005 -0.00003 -0.00022 -0.00025 2.66192 R56 2.89355 -0.00016 -0.00033 -0.00109 -0.00141 2.89214 R57 2.07482 -0.00001 0.00012 -0.00019 -0.00007 2.07475 R58 2.67534 -0.00008 0.00044 -0.00027 0.00017 2.67551 R59 2.95774 -0.00019 0.00056 -0.00119 -0.00065 2.95710 R60 2.07063 0.00003 0.00071 0.00041 0.00112 2.07176 R61 2.68628 -0.00041 -0.00162 -0.00146 -0.00308 2.68320 R62 2.06278 0.00000 -0.00021 -0.00024 -0.00045 2.06233 R63 2.70091 -0.00008 -0.00013 -0.00032 -0.00045 2.70046 R64 1.83899 0.00004 0.00001 -0.00006 -0.00005 1.83895 R65 1.83827 -0.00008 0.00111 -0.00006 0.00105 1.83932 R66 2.53887 0.00001 -0.00052 -0.00012 -0.00064 2.53823 R67 2.28953 -0.00005 0.00034 -0.00008 0.00026 2.28979 R68 2.72603 0.00006 -0.00008 0.00024 0.00016 2.72619 R69 2.06435 0.00000 0.00007 -0.00012 -0.00004 2.06431 R70 2.06472 -0.00004 0.00005 -0.00025 -0.00020 2.06452 R71 2.05905 -0.00002 0.00005 -0.00022 -0.00017 2.05888 R72 2.92364 0.00017 -0.00026 0.00094 0.00067 2.92432 R73 2.07152 -0.00003 0.00013 -0.00021 -0.00007 2.07145 R74 2.70518 -0.00015 -0.00008 -0.00028 -0.00036 2.70482 R75 2.92070 0.00008 -0.00018 0.00024 0.00006 2.92077 R76 2.91523 0.00042 0.00074 0.00223 0.00296 2.91819 R77 2.07126 0.00000 -0.00001 -0.00031 -0.00033 2.07094 R78 2.75495 -0.00003 0.00023 0.00028 0.00052 2.75547 R79 2.59478 -0.00008 -0.00009 -0.00006 -0.00016 2.59463 R80 2.90890 -0.00025 0.00012 -0.00129 -0.00118 2.90772 R81 2.07612 -0.00007 -0.00011 -0.00044 -0.00055 2.07557 R82 2.69019 0.00029 -0.00003 0.00033 0.00030 2.69049 R83 2.90235 0.00006 0.00011 -0.00010 0.00001 2.90236 R84 2.07188 -0.00005 0.00028 -0.00035 -0.00007 2.07181 R85 2.67193 0.00010 -0.00043 0.00020 -0.00022 2.67171 R86 2.07117 0.00002 0.00007 0.00000 0.00007 2.07124 R87 1.84389 0.00006 0.00026 0.00030 0.00057 1.84445 R88 1.83445 0.00011 -0.00006 0.00032 0.00026 1.83470 R89 1.85078 0.00007 -0.00001 0.00021 0.00020 1.85098 R90 2.53261 0.00002 0.00010 -0.00001 0.00010 2.53270 R91 2.28544 0.00006 0.00002 -0.00012 -0.00011 2.28534 R92 1.85862 -0.00005 -0.00003 -0.00024 -0.00027 1.85835 A1 2.16737 0.00004 0.00024 0.00034 0.00054 2.16791 A2 2.11675 0.00003 -0.00005 -0.00037 -0.00039 2.11636 A3 1.99859 -0.00007 -0.00020 0.00001 -0.00018 1.99841 A4 1.88871 0.00005 -0.00009 0.00014 0.00006 1.88877 A5 1.95459 -0.00003 0.00035 -0.00055 -0.00024 1.95434 A6 1.98227 0.00021 -0.00036 0.00268 0.00234 1.98461 A7 1.89277 0.00003 0.00014 0.00013 0.00027 1.89304 A8 1.84290 -0.00004 0.00024 -0.00134 -0.00111 1.84178 A9 1.89743 -0.00022 -0.00025 -0.00117 -0.00141 1.89603 A10 1.89030 -0.00003 -0.00036 -0.00025 -0.00064 1.88966 A11 1.87110 -0.00002 0.00001 -0.00018 -0.00017 1.87093 A12 1.97380 0.00002 0.00014 0.00076 0.00091 1.97471 A13 1.88253 0.00003 0.00036 -0.00038 -0.00001 1.88251 A14 1.88546 0.00000 0.00006 0.00015 0.00022 1.88568 A15 1.95774 0.00000 -0.00020 -0.00016 -0.00037 1.95737 A16 1.92691 -0.00005 -0.00050 -0.00062 -0.00115 1.92576 A17 1.87382 0.00003 0.00015 0.00054 0.00070 1.87453 A18 1.85370 -0.00001 -0.00029 -0.00014 -0.00042 1.85328 A19 1.91579 -0.00003 0.00010 -0.00038 -0.00026 1.91552 A20 1.96346 0.00008 0.00045 0.00064 0.00110 1.96455 A21 1.92731 -0.00002 0.00006 -0.00004 0.00001 1.92732 A22 2.12388 -0.00002 -0.00043 -0.00037 -0.00084 2.12304 A23 2.05754 -0.00001 0.00001 -0.00013 -0.00011 2.05743 A24 2.10117 0.00004 0.00039 0.00045 0.00085 2.10202 A25 2.03592 0.00002 0.00065 0.00064 0.00121 2.03713 A26 2.11243 -0.00039 -0.00044 -0.00037 -0.00082 2.11162 A27 1.86770 0.00012 -0.00041 0.00010 -0.00031 1.86738 A28 1.88070 0.00001 -0.00007 0.00011 0.00003 1.88074 A29 2.08230 0.00021 0.00051 0.00105 0.00155 2.08384 A30 2.10660 -0.00011 -0.00025 -0.00065 -0.00093 2.10567 A31 2.09407 -0.00010 -0.00015 -0.00042 -0.00059 2.09349 A32 2.14717 0.00031 0.00021 0.00119 0.00139 2.14856 A33 1.83189 -0.00010 -0.00032 -0.00107 -0.00139 1.83050 A34 1.94318 -0.00007 -0.00046 -0.00043 -0.00089 1.94229 A35 1.94602 0.00014 0.00015 0.00094 0.00110 1.94712 A36 1.90471 0.00003 0.00010 0.00017 0.00027 1.90498 A37 1.92382 -0.00002 0.00019 -0.00006 0.00013 1.92395 A38 1.91260 0.00001 0.00032 0.00038 0.00070 1.91331 A39 1.88860 0.00001 -0.00063 -0.00009 -0.00072 1.88789 A40 1.91251 -0.00004 0.00045 -0.00062 -0.00018 1.91233 A41 1.94352 0.00001 -0.00004 0.00070 0.00067 1.94419 A42 1.92356 0.00000 0.00030 -0.00039 -0.00009 1.92347 A43 1.84944 -0.00002 -0.00009 0.00076 0.00067 1.85011 A44 1.94462 0.00003 -0.00002 -0.00032 -0.00034 1.94428 A45 1.93707 0.00001 0.00053 0.00064 0.00119 1.93825 A46 1.97527 -0.00002 -0.00027 0.00026 -0.00005 1.97522 A47 1.85851 -0.00012 -0.00057 -0.00158 -0.00214 1.85636 A48 1.83790 -0.00004 0.00047 -0.00037 0.00011 1.83800 A49 1.90390 0.00000 0.00027 0.00001 0.00027 1.90417 A50 1.95164 0.00017 -0.00038 0.00111 0.00074 1.95238 A51 1.91302 -0.00001 -0.00024 -0.00001 -0.00028 1.91275 A52 1.88769 -0.00001 0.00061 -0.00027 0.00035 1.88804 A53 1.96576 -0.00005 -0.00008 -0.00097 -0.00105 1.96471 A54 1.89720 -0.00001 -0.00024 0.00045 0.00021 1.89741 A55 1.86390 0.00006 -0.00015 -0.00009 -0.00023 1.86367 A56 1.93530 0.00003 0.00008 0.00094 0.00101 1.93631 A57 1.95098 0.00001 -0.00028 0.00015 -0.00016 1.95082 A58 1.89516 0.00001 -0.00020 0.00107 0.00088 1.89604 A59 1.89351 0.00006 -0.00015 -0.00086 -0.00099 1.89251 A60 1.90726 -0.00001 0.00000 -0.00050 -0.00049 1.90677 A61 1.94207 -0.00011 -0.00013 -0.00127 -0.00140 1.94066 A62 1.87266 0.00005 0.00080 0.00153 0.00233 1.87499 A63 1.86105 0.00006 -0.00001 -0.00021 -0.00021 1.86083 A64 1.92751 -0.00018 0.00029 -0.00160 -0.00131 1.92620 A65 1.92501 0.00006 -0.00037 0.00026 -0.00011 1.92491 A66 1.91237 0.00007 0.00007 -0.00015 -0.00010 1.91227 A67 1.91157 -0.00003 0.00034 0.00089 0.00123 1.91279 A68 1.92524 0.00002 -0.00029 0.00079 0.00050 1.92574 A69 1.97899 0.00001 0.00091 -0.00026 0.00063 1.97962 A70 2.00854 0.00017 0.00059 0.00143 0.00202 2.01056 A71 1.86210 0.00005 0.00050 -0.00068 -0.00019 1.86192 A72 1.85472 0.00010 -0.00073 0.00049 -0.00024 1.85447 A73 1.98387 -0.00004 -0.00022 -0.00058 -0.00081 1.98306 A74 2.12361 -0.00001 0.00035 0.00001 0.00036 2.12397 A75 2.17524 0.00005 -0.00010 0.00045 0.00035 2.17559 A76 2.01031 -0.00005 0.00006 -0.00001 0.00005 2.01036 A77 1.92509 -0.00001 -0.00001 -0.00012 -0.00014 1.92496 A78 1.83845 0.00000 -0.00003 -0.00002 -0.00006 1.83839 A79 1.92616 0.00002 0.00006 0.00027 0.00033 1.92649 A80 1.93329 0.00000 -0.00004 -0.00005 -0.00009 1.93320 A81 1.90630 0.00000 0.00002 -0.00004 -0.00002 1.90628 A82 1.93400 0.00000 0.00001 -0.00003 -0.00002 1.93398 A83 1.87635 -0.00005 -0.00028 -0.00186 -0.00214 1.87421 A84 1.91505 0.00003 0.00178 0.00030 0.00201 1.91706 A85 1.95639 0.00009 0.00046 0.00224 0.00274 1.95912 A86 1.91127 0.00002 -0.00065 0.00011 -0.00052 1.91075 A87 1.85906 -0.00001 -0.00039 -0.00021 -0.00061 1.85845 A88 1.94338 -0.00007 -0.00100 -0.00068 -0.00166 1.94172 A89 1.93187 0.00006 -0.00023 0.00080 0.00058 1.93245 A90 1.97380 -0.00006 0.00092 -0.00013 0.00076 1.97456 A91 1.87778 -0.00003 -0.00058 -0.00187 -0.00245 1.87533 A92 1.82568 -0.00001 -0.00043 0.00014 -0.00029 1.82539 A93 1.93456 -0.00004 0.00000 0.00000 -0.00001 1.93454 A94 1.92091 0.00009 0.00036 0.00116 0.00154 1.92244 A95 1.91943 0.00012 0.00067 0.00041 0.00107 1.92050 A96 1.87143 -0.00005 0.00000 0.00025 0.00026 1.87169 A97 1.96178 0.00004 -0.00008 -0.00029 -0.00038 1.96141 A98 1.89267 -0.00002 0.00044 0.00052 0.00095 1.89362 A99 1.88371 -0.00015 -0.00059 -0.00169 -0.00228 1.88143 A100 1.93399 0.00007 -0.00038 0.00086 0.00048 1.93446 A101 1.93715 -0.00004 0.00001 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0.00360 -2.55139 D208 1.65503 -0.00012 0.00084 0.00127 0.00211 1.65715 D209 -2.56307 0.00003 0.00251 0.00058 0.00308 -2.55999 D210 1.62438 0.00000 0.00272 0.00022 0.00294 1.62732 D211 -0.44878 -0.00010 0.00216 -0.00070 0.00145 -0.44733 D212 1.16746 0.00002 -0.00087 -0.00107 -0.00196 1.16550 D213 -0.92072 -0.00005 -0.00190 -0.00079 -0.00269 -0.92342 D214 -2.95982 0.00012 -0.00250 0.00153 -0.00098 -2.96080 D215 0.57671 -0.00001 0.00264 0.00124 0.00388 0.58059 D216 2.71014 0.00008 0.00329 0.00140 0.00469 2.71483 D217 -1.53805 0.00002 0.00352 -0.00010 0.00343 -1.53462 D218 -0.61098 0.00004 -0.00130 -0.00461 -0.00591 -0.61689 D219 1.41861 0.00005 -0.00160 -0.00567 -0.00727 1.41135 D220 -2.85615 0.00000 -0.00144 -0.00571 -0.00715 -2.86329 D221 1.47859 0.00002 -0.00136 -0.00447 -0.00583 1.47276 D222 -2.77501 0.00003 -0.00166 -0.00552 -0.00719 -2.78220 D223 -0.76658 -0.00002 -0.00150 -0.00557 -0.00707 -0.77365 D224 -2.69238 -0.00011 -0.00275 -0.00517 -0.00792 -2.70030 D225 -0.66279 -0.00010 -0.00305 -0.00623 -0.00928 -0.67206 D226 1.34564 -0.00015 -0.00289 -0.00627 -0.00916 1.33648 D227 -2.94217 0.00003 -0.01131 0.01977 0.00848 -2.93369 D228 -0.81714 0.00003 -0.01106 0.01898 0.00790 -0.80924 D229 1.28528 -0.00006 -0.01229 0.01863 0.00635 1.29163 D230 -1.00133 0.00005 0.00180 0.00618 0.00798 -0.99335 D231 1.08516 0.00002 0.00158 0.00546 0.00702 1.09218 D232 -3.11725 0.00003 0.00175 0.00521 0.00696 -3.11029 D233 -3.02902 0.00004 0.00125 0.00748 0.00873 -3.02029 D234 -0.94253 0.00001 0.00103 0.00675 0.00778 -0.93476 D235 1.13824 0.00002 0.00121 0.00650 0.00771 1.14595 D236 1.21145 0.00001 0.00169 0.00639 0.00808 1.21953 D237 -2.98524 -0.00002 0.00147 0.00566 0.00712 -2.97812 D238 -0.90447 -0.00002 0.00165 0.00541 0.00705 -0.89741 D239 1.10634 0.00004 -0.00164 0.00329 0.00164 1.10798 D240 -1.10078 0.00001 -0.00127 0.00367 0.00241 -1.09836 D241 3.12684 -0.00001 -0.00074 0.00280 0.00206 3.12890 D242 -0.01052 0.00009 -0.00008 0.00431 0.00423 -0.00630 D243 -3.12239 -0.00002 0.00071 -0.00175 -0.00103 -3.12343 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.252522 0.001800 NO RMS Displacement 0.058162 0.001200 NO Predicted change in Energy=-5.325311D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:01:32 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.565946 0.095834 0.891483 2 6 0 -5.976537 0.243948 -0.867901 3 6 0 -6.606681 1.592587 -1.254306 4 6 0 -8.128057 1.475430 -1.096211 5 6 0 -8.468142 0.818435 0.211642 6 1 0 -6.390161 1.759314 -2.319375 7 1 0 -8.540057 2.493545 -1.118416 8 1 0 -9.449988 0.949330 0.653308 9 1 0 -6.376332 -0.526146 -1.538873 10 8 0 -6.283493 -0.122792 0.472903 11 8 0 -4.569859 0.202439 -1.038117 12 8 0 -6.164932 2.661890 -0.448278 13 1 0 -5.274487 2.912997 -0.768819 14 8 0 -8.591713 0.721817 -2.228909 15 1 0 -9.483495 0.399068 -2.024611 16 6 0 -7.898131 -0.510136 2.230842 17 8 0 -7.264405 -1.632146 2.624587 18 8 0 -8.710270 0.012765 2.960254 19 6 0 -6.688671 -2.577436 1.699852 20 1 0 -6.757354 -3.542397 2.206181 21 1 0 -7.260116 -2.619728 0.767921 22 1 0 -5.647921 -2.340092 1.480561 23 6 0 -2.455571 -0.475885 -0.163265 24 6 0 -0.901313 1.275704 -0.556802 25 6 0 -1.750984 2.058996 0.470609 26 6 0 -3.236580 1.921166 0.120522 27 6 0 -3.684621 0.422119 0.070102 28 1 0 -1.952122 -0.622432 0.798415 29 1 0 -1.471381 3.119276 0.409125 30 1 0 -3.823872 2.447462 0.876967 31 1 0 -4.169827 0.141238 1.001623 32 1 0 -0.651448 1.900725 -1.417409 33 8 0 -1.571408 0.154784 -1.092291 34 8 0 0.296640 0.906067 0.113071 35 8 0 -1.594357 1.568375 1.795062 36 1 0 -0.641978 1.574792 1.983821 37 8 0 -3.468775 2.573338 -1.133156 38 1 0 -3.588800 1.864421 -1.791376 39 6 0 -2.863978 -1.863983 -0.639294 40 8 0 -2.244549 -2.249923 -1.759177 41 8 0 -3.651750 -2.545201 -0.016808 42 6 0 -2.582266 -3.571723 -2.222239 43 1 0 -3.650488 -3.634263 -2.443700 44 1 0 -1.991138 -3.720369 -3.125459 45 1 0 -2.327699 -4.316885 -1.464707 46 6 0 2.658183 0.877756 -0.436347 47 6 0 3.633495 -1.034247 0.569231 48 6 0 2.719532 -1.828044 -0.401611 49 6 0 1.295384 -1.269480 -0.355736 50 6 0 1.280981 0.255157 -0.707814 51 1 0 3.302126 0.636595 -1.293246 52 1 0 2.697263 -2.868030 -0.050410 53 1 0 0.676210 -1.801196 -1.087741 54 1 0 1.028159 0.393054 -1.760471 55 1 0 3.603046 -1.468730 1.570841 56 8 0 3.217164 0.317960 0.751362 57 8 0 4.940607 -1.073132 0.045607 58 8 0 3.168548 -1.758829 -1.742555 59 1 0 4.045942 -2.179353 -1.760375 60 8 0 0.809083 -1.500200 0.958176 61 1 0 0.329043 -0.691504 1.209054 62 6 0 2.598207 2.396346 -0.355202 63 8 0 3.442986 2.902583 0.558139 64 8 0 1.901641 3.064594 -1.087644 65 6 0 3.470392 4.342580 0.640979 66 1 0 3.769336 4.772749 -0.317609 67 1 0 2.483999 4.724379 0.914486 68 1 0 4.201131 4.573222 1.415487 69 6 0 7.234316 -1.816339 0.258551 70 6 0 7.533058 0.351452 -0.773322 71 6 0 6.838576 1.121977 0.370649 72 6 0 6.444535 0.182170 1.523509 73 6 0 6.016860 -1.188606 0.978587 74 1 0 7.797759 -2.400703 0.995180 75 1 0 5.933348 1.597972 -0.029784 76 1 0 7.345587 0.021591 2.127090 77 1 0 5.708173 -1.838953 1.805083 78 1 0 6.793719 0.033566 -1.517169 79 8 0 8.165073 -0.846013 -0.232232 80 8 0 8.495488 1.090504 -1.415745 81 1 0 8.894252 1.671857 -0.740706 82 8 0 7.747566 2.116399 0.830987 83 1 0 7.390022 2.466382 1.663027 84 8 0 5.507217 0.794839 2.386596 85 1 0 4.689642 0.964290 1.874468 86 6 0 6.836159 -2.792526 -0.871678 87 8 0 7.616281 -2.694630 -1.957078 88 8 0 5.929293 -3.587740 -0.783622 89 1 0 8.277333 -1.992121 -1.765868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1357148 0.0220399 0.0207579 Leave Link 202 at Sat Mar 29 13:01:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7738.1003211545 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:01:32 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 706 711 721 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:01:34 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:01:35 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000588 -0.004506 0.004751 Rot= 1.000000 0.000410 0.000102 -0.000140 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= -2856.86124319184 Leave Link 401 at Sat Mar 29 13:01:40 2014, MaxMem= 1048576000 cpu: 44.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95641446322 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95641446322 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-03 BMatP= 7.14D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-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=1.67D-04 MaxDP=1.27D-02 OVMax= 1.23D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.67D-04 CP: 1.00D+00 E= -2856.96928221376 Delta-E= -0.012867750534 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96928221376 IErMin= 2 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 7.14D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.569D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.568D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=1.97D-03 DE=-1.29D-02 OVMax= 2.76D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.11D-05 CP: 1.00D+00 1.08D+00 E= -2856.96929517523 Delta-E= -0.000012961473 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96929517523 IErMin= 2 ErrMin= 1.58D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 1.38D-04 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01 Coeff-Com: -0.473D-01 0.633D+00 0.414D+00 Coeff-En: 0.000D+00 0.474D+00 0.526D+00 Coeff: -0.169D-01 0.531D+00 0.486D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=1.67D-03 DE=-1.30D-05 OVMax= 2.44D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.09D+00 3.77D-01 E= -2856.96944258276 Delta-E= -0.000147407531 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96944258276 IErMin= 4 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-05 BMatP= 1.38D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.160D-01 0.180D+00 0.302D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.150D+00 0.850D+00 Coeff: -0.160D-01 0.180D+00 0.302D+00 0.534D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=5.96D-04 DE=-1.47D-04 OVMax= 1.25D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96975033449 Delta-E= -0.000307751730 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96975033449 IErMin= 1 ErrMin= 9.43D-05 ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-06 BMatP= 9.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=5.96D-04 DE=-3.08D-04 OVMax= 9.93D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.96974722736 Delta-E= 0.000003107134 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96975033449 IErMin= 1 ErrMin= 9.43D-05 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 9.92D-06 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: 0.569D+00 0.431D+00 Coeff-En: 0.590D+00 0.410D+00 Coeff: 0.580D+00 0.420D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=5.37D-04 DE= 3.11D-06 OVMax= 9.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.22D-06 CP: 1.00D+00 9.54D-01 E= -2856.96975741780 Delta-E= -0.000010190441 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96975741780 IErMin= 3 ErrMin= 5.18D-05 ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 9.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-01 0.282D+00 0.698D+00 Coeff: 0.199D-01 0.282D+00 0.698D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.71D-04 DE=-1.02D-05 OVMax= 2.53D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.55D-07 CP: 1.00D+00 9.75D-01 7.34D-01 E= -2856.96975917266 Delta-E= -0.000001754865 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96975917266 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 2.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.160D+00 0.428D+00 0.418D+00 Coeff: -0.560D-02 0.160D+00 0.428D+00 0.418D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=3.58D-05 DE=-1.75D-06 OVMax= 5.17D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 9.76D-01 7.36D-01 4.62D-01 E= -2856.96975931180 Delta-E= -0.000000139138 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96975931180 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-02 0.853D-01 0.229D+00 0.239D+00 0.450D+00 Coeff: -0.356D-02 0.853D-01 0.229D+00 0.239D+00 0.450D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.17D-08 MaxDP=8.34D-06 DE=-1.39D-07 OVMax= 1.85D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.67D-08 CP: 1.00D+00 9.76D-01 7.37D-01 4.63D-01 7.17D-01 E= -2856.96975931448 Delta-E= -0.000000002679 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96975931448 IErMin= 6 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 3.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.237D-01 0.638D-01 0.711D-01 0.261D+00 0.581D+00 Coeff: -0.115D-02 0.237D-01 0.638D-01 0.711D-01 0.261D+00 0.581D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=2.72D-06 DE=-2.68D-09 OVMax= 4.46D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 9.77D-01 7.37D-01 4.61D-01 7.62D-01 CP: 8.08D-01 E= -2856.96975931452 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96975931452 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-11 BMatP= 3.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.333D-03 0.912D-03 0.365D-02 0.863D-01 0.353D+00 Coeff-Com: 0.556D+00 Coeff: -0.108D-03 0.333D-03 0.912D-03 0.365D-02 0.863D-01 0.353D+00 Coeff: 0.556D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=9.18D-07 DE=-3.82D-11 OVMax= 9.99D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 6.93D-09 CP: 1.00D+00 9.77D-01 7.37D-01 4.64D-01 7.79D-01 CP: 8.42D-01 7.13D-01 E= -2856.96975931445 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96975931452 IErMin= 8 ErrMin= 6.34D-08 ErrMax= 6.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-12 BMatP= 6.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-04-0.231D-02-0.623D-02-0.548D-02 0.216D-01 0.136D+00 Coeff-Com: 0.305D+00 0.552D+00 Coeff: 0.548D-04-0.231D-02-0.623D-02-0.548D-02 0.216D-01 0.136D+00 Coeff: 0.305D+00 0.552D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=3.10D-07 DE= 6.55D-11 OVMax= 7.76D-07 SCF Done: E(RB3LYP) = -2856.96975931 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0086 KE= 2.832480047207D+03 PE=-2.216838899202D+04 EE= 8.740838864348D+03 Leave Link 502 at Sat Mar 29 13:04:59 2014, MaxMem= 1048576000 cpu: 1583.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:05:00 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:05:00 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:05:54 2014, MaxMem= 1048576000 cpu: 436.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63085885D+00 5.93379560D-01-6.19032940D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010518 -0.000011104 -0.000010517 2 6 0.000174459 0.000092628 -0.000089757 3 6 -0.000081153 0.000050505 0.000005324 4 6 0.000020615 -0.000072043 -0.000020752 5 6 -0.000018431 -0.000030739 0.000016222 6 1 0.000048439 0.000009957 -0.000033304 7 1 0.000012258 0.000033213 -0.000020084 8 1 -0.000014785 0.000019168 -0.000005254 9 1 -0.000026002 -0.000000750 -0.000053393 10 8 0.000025116 0.000027928 0.000131671 11 8 -0.000150552 -0.000308100 0.000035199 12 8 0.000167825 0.000033581 -0.000021768 13 1 -0.000086028 -0.000133342 -0.000034325 14 8 0.000025204 0.000022036 0.000023988 15 1 0.000005190 -0.000002163 0.000002942 16 6 0.000072277 0.000094409 -0.000065206 17 8 -0.000243269 -0.000188020 -0.000015492 18 8 0.000030254 0.000047592 0.000060646 19 6 0.000182854 0.000060831 0.000055243 20 1 0.000018886 -0.000008132 0.000005825 21 1 -0.000090663 -0.000018547 -0.000017467 22 1 0.000032505 -0.000003626 0.000021935 23 6 0.000024188 -0.000202079 -0.000107968 24 6 0.000246750 0.000198514 -0.000057644 25 6 -0.000206411 -0.000033062 -0.000119575 26 6 0.000064679 0.000023563 -0.000153519 27 6 0.000009746 0.000242549 0.000113553 28 1 -0.000095175 0.000022311 0.000038176 29 1 0.000057516 -0.000031487 0.000038925 30 1 -0.000032963 0.000019332 -0.000004301 31 1 -0.000045812 -0.000075190 -0.000018472 32 1 -0.000016831 0.000075776 -0.000021929 33 8 0.000008593 -0.000049529 0.000033656 34 8 -0.000130217 -0.000105634 -0.000289689 35 8 0.000215397 0.000048514 0.000093306 36 1 -0.000052904 0.000062561 0.000084465 37 8 -0.000041270 0.000099094 0.000002416 38 1 -0.000084429 0.000086744 0.000091122 39 6 0.000013469 0.000134111 -0.000087656 40 8 -0.000028974 -0.000023075 0.000078055 41 8 -0.000043006 -0.000096394 0.000006067 42 6 0.000018112 0.000012809 -0.000009243 43 1 -0.000018082 -0.000004502 -0.000002291 44 1 0.000009677 -0.000007930 -0.000011982 45 1 -0.000001368 -0.000008863 0.000013708 46 6 -0.000048428 0.000063269 -0.000090982 47 6 -0.000036457 0.000146162 0.000058053 48 6 -0.000192684 -0.000101847 -0.000078497 49 6 0.000203317 0.000225143 0.000073187 50 6 -0.000046041 0.000224510 0.000383239 51 1 0.000005467 -0.000009242 -0.000025076 52 1 0.000021665 -0.000004776 0.000003278 53 1 -0.000071206 -0.000031089 0.000015816 54 1 -0.000082908 0.000001763 -0.000065408 55 1 0.000014747 -0.000032484 0.000006344 56 8 0.000041444 -0.000076030 0.000036656 57 8 0.000010788 -0.000381285 -0.000005130 58 8 0.000024804 -0.000205474 -0.000017224 59 1 -0.000078119 0.000146000 -0.000013304 60 8 -0.000147105 -0.000003668 -0.000041759 61 1 0.000359527 -0.000232059 -0.000032458 62 6 -0.000318610 -0.000166584 -0.000074412 63 8 0.000227324 0.000046956 0.000082868 64 8 -0.000001067 -0.000012748 -0.000014552 65 6 -0.000076573 0.000030840 0.000032769 66 1 0.000023338 0.000004551 -0.000022750 67 1 -0.000001779 -0.000004347 -0.000036352 68 1 0.000013071 -0.000012628 0.000040809 69 6 0.000095941 -0.000028264 0.000020809 70 6 -0.000091657 -0.000113066 0.000197730 71 6 -0.000039591 -0.000326758 0.000131910 72 6 0.000021962 -0.000282150 -0.000137760 73 6 0.000048854 0.000020715 -0.000007011 74 1 -0.000061398 0.000010223 0.000135974 75 1 0.000054848 0.000070788 -0.000123741 76 1 -0.000014243 0.000069398 -0.000041403 77 1 0.000006450 -0.000059230 -0.000009154 78 1 -0.000117675 0.000133161 -0.000011419 79 8 -0.000013383 0.000259313 0.000069272 80 8 0.000093198 0.000238854 0.000485986 81 1 0.000047974 -0.000033659 -0.000230984 82 8 0.000413554 0.000089368 -0.000376230 83 1 -0.000063865 -0.000048568 0.000030036 84 8 0.000022230 0.000088185 -0.000020015 85 1 -0.000055321 -0.000020414 0.000055156 86 6 -0.000507449 0.000265697 -0.000147788 87 8 0.000188302 -0.000108407 -0.000061270 88 8 0.000153403 0.000008222 0.000147298 89 1 0.000008187 0.000048240 -0.000003366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507449 RMS 0.000117974 Leave Link 716 at Sat Mar 29 13:05:55 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 0.000635617 RMS 0.000105270 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 = .10527D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 DE= -2.51D-05 DEPred=-5.33D-05 R= 4.72D-01 Trust test= 4.72D-01 RLast= 1.92D-01 DXMaxT set to 3.51D-01 ITU= 0 1 1 0 -1 0 -1 1 0 0 1 -1 -1 1 -1 1 1 1 -1 1 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 0 ITU= 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00173 0.00221 0.00261 0.00391 0.00438 Eigenvalues --- 0.00481 0.00512 0.00592 0.00613 0.00645 Eigenvalues --- 0.00680 0.00745 0.00797 0.00953 0.01072 Eigenvalues --- 0.01098 0.01213 0.01275 0.01307 0.01336 Eigenvalues --- 0.01379 0.01387 0.01466 0.01497 0.01535 Eigenvalues --- 0.01560 0.01575 0.01603 0.01825 0.01857 Eigenvalues --- 0.01993 0.02046 0.02162 0.02205 0.02328 Eigenvalues --- 0.02385 0.02616 0.02938 0.03021 0.03110 Eigenvalues --- 0.03235 0.03449 0.03740 0.03848 0.03857 Eigenvalues --- 0.04192 0.04326 0.04331 0.04458 0.04515 Eigenvalues --- 0.04610 0.04637 0.04709 0.04792 0.04824 Eigenvalues --- 0.04861 0.04920 0.04974 0.05062 0.05107 Eigenvalues --- 0.05122 0.05261 0.05282 0.05332 0.05395 Eigenvalues --- 0.05540 0.05674 0.05716 0.05864 0.06018 Eigenvalues --- 0.06066 0.06103 0.06203 0.06249 0.06353 Eigenvalues --- 0.06621 0.06665 0.06712 0.06764 0.06860 Eigenvalues --- 0.06911 0.06954 0.07063 0.07138 0.07242 Eigenvalues --- 0.07286 0.07412 0.07624 0.07749 0.08146 Eigenvalues --- 0.08460 0.08608 0.08850 0.09045 0.09521 Eigenvalues --- 0.09577 0.09918 0.10068 0.10242 0.10244 Eigenvalues --- 0.10450 0.10682 0.10699 0.10714 0.10787 Eigenvalues --- 0.11585 0.11619 0.12417 0.12745 0.13328 Eigenvalues --- 0.14291 0.15328 0.15589 0.15813 0.15938 Eigenvalues --- 0.15957 0.15966 0.15990 0.15999 0.16000 Eigenvalues --- 0.16004 0.16015 0.16022 0.16040 0.16062 Eigenvalues --- 0.16075 0.16115 0.16246 0.16312 0.16480 Eigenvalues --- 0.16558 0.16763 0.16843 0.17129 0.17267 Eigenvalues --- 0.17598 0.17766 0.18476 0.18624 0.18796 Eigenvalues --- 0.19402 0.19687 0.20173 0.20327 0.20616 Eigenvalues --- 0.20883 0.21148 0.21856 0.22161 0.22994 Eigenvalues --- 0.23038 0.23626 0.24149 0.24499 0.24891 Eigenvalues --- 0.24925 0.24993 0.25014 0.25145 0.25238 Eigenvalues --- 0.25256 0.25570 0.25833 0.25969 0.26180 Eigenvalues --- 0.26531 0.26850 0.27082 0.27260 0.27347 Eigenvalues --- 0.27612 0.27838 0.27865 0.28187 0.28370 Eigenvalues --- 0.28609 0.29311 0.29691 0.30002 0.30173 Eigenvalues --- 0.30421 0.30512 0.30528 0.30553 0.30607 Eigenvalues --- 0.30675 0.30718 0.30830 0.30870 0.30908 Eigenvalues --- 0.30951 0.31016 0.31087 0.31129 0.31143 Eigenvalues --- 0.31156 0.31248 0.31476 0.31556 0.31643 Eigenvalues --- 0.31717 0.31778 0.31858 0.31927 0.31935 Eigenvalues --- 0.31943 0.31954 0.32116 0.32637 0.32774 Eigenvalues --- 0.33558 0.33957 0.34949 0.37276 0.38048 Eigenvalues --- 0.38513 0.38695 0.40471 0.40710 0.40933 Eigenvalues --- 0.40967 0.41177 0.41437 0.41551 0.41722 Eigenvalues --- 0.41816 0.42206 0.42544 0.42897 0.43104 Eigenvalues --- 0.43345 0.43738 0.44206 0.44482 0.44587 Eigenvalues --- 0.45072 0.46431 0.46615 0.48327 0.50716 Eigenvalues --- 0.51959 0.52143 0.52446 0.52842 0.53163 Eigenvalues --- 0.53172 0.53484 0.53555 0.53774 0.53852 Eigenvalues --- 0.54181 0.54432 0.54640 0.54896 0.54930 Eigenvalues --- 0.72075 0.76866 0.87897 0.89961 0.90153 Eigenvalues --- 0.90353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.26848840D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.85D-04 SmlDif= 1.00D-05 RMS Error= 0.3247853248D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.63931 0.49532 -0.13274 0.02103 -0.02292 Iteration 1 RMS(Cart)= 0.02510039 RMS(Int)= 0.00010754 Iteration 2 RMS(Cart)= 0.00021328 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000173 ITry= 1 IFail=0 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53413 0.00004 0.00002 0.00006 0.00008 2.53421 R2 2.58257 0.00005 -0.00005 -0.00002 -0.00007 2.58250 R3 2.84806 0.00005 -0.00002 0.00026 0.00023 2.84829 R4 2.90626 -0.00012 -0.00006 -0.00031 -0.00037 2.90589 R5 2.07275 0.00004 0.00007 0.00021 0.00028 2.07303 R6 2.69011 0.00016 0.00005 0.00034 0.00039 2.69049 R7 2.67878 -0.00025 -0.00025 -0.00020 -0.00045 2.67832 R8 2.89893 -0.00006 -0.00001 -0.00006 -0.00007 2.89886 R9 2.07788 0.00004 0.00007 0.00019 0.00025 2.07814 R10 2.66460 -0.00008 -0.00013 0.00011 -0.00002 2.66459 R11 2.83949 0.00003 -0.00003 0.00006 0.00003 2.83951 R12 2.07594 0.00003 0.00004 0.00015 0.00018 2.07613 R13 2.71616 -0.00004 -0.00003 -0.00015 -0.00018 2.71598 R14 2.04948 0.00001 0.00002 0.00004 0.00007 2.04955 R15 2.71230 -0.00001 -0.00006 0.00061 0.00055 2.71285 R16 1.85028 -0.00010 0.00006 -0.00016 -0.00009 1.85019 R17 1.83331 0.00000 -0.00001 -0.00001 -0.00002 1.83329 R18 2.54626 0.00011 0.00015 -0.00023 -0.00009 2.54617 R19 2.28730 0.00004 -0.00005 0.00021 0.00016 2.28746 R20 2.72552 0.00000 0.00000 0.00005 0.00006 2.72557 R21 2.06338 0.00001 0.00001 0.00002 0.00003 2.06341 R22 2.06736 0.00006 -0.00004 0.00035 0.00031 2.06767 R23 2.05935 0.00003 0.00007 0.00006 0.00013 2.05949 R24 2.91008 0.00001 -0.00020 -0.00036 -0.00056 2.90951 R25 2.06989 -0.00001 -0.00037 0.00043 0.00006 2.06995 R26 2.70077 0.00012 0.00027 -0.00007 0.00020 2.70097 R27 2.87848 0.00001 -0.00021 0.00015 -0.00006 2.87842 R28 2.92209 0.00008 0.00046 -0.00033 0.00013 2.92222 R29 2.06468 0.00006 0.00019 0.00021 0.00040 2.06508 R30 2.66729 0.00015 -0.00012 -0.00010 -0.00022 2.66707 R31 2.68611 -0.00003 -0.00014 -0.00002 -0.00017 2.68594 R32 2.89600 0.00010 0.00024 -0.00025 -0.00001 2.89600 R33 2.07539 -0.00002 0.00005 0.00010 0.00014 2.07553 R34 2.68542 0.00015 -0.00017 0.00035 0.00018 2.68560 R35 2.95814 0.00018 0.00008 0.00025 0.00033 2.95848 R36 2.06500 0.00002 0.00001 0.00030 0.00030 2.06531 R37 2.70630 0.00002 0.00002 -0.00008 -0.00006 2.70625 R38 2.05455 0.00002 -0.00003 0.00020 0.00017 2.05473 R39 2.71652 -0.00011 -0.00038 -0.00044 -0.00082 2.71569 R40 1.83478 -0.00003 -0.00003 0.00001 -0.00002 1.83476 R41 1.84209 -0.00011 -0.00013 0.00017 0.00004 1.84213 R42 2.52601 -0.00006 0.00013 0.00002 0.00015 2.52616 R43 2.29283 0.00009 0.00002 0.00009 0.00011 2.29294 R44 2.72254 0.00001 -0.00007 -0.00006 -0.00013 2.72241 R45 2.06496 0.00002 -0.00001 0.00014 0.00014 2.06509 R46 2.05914 0.00002 0.00002 0.00014 0.00016 2.05930 R47 2.06485 0.00002 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-0.00202 -0.00184 -0.00387 -0.81312 D229 1.29163 0.00015 -0.00177 -0.00127 -0.00304 1.28859 D230 -0.99335 -0.00010 -0.00280 -0.00539 -0.00819 -1.00154 D231 1.09218 -0.00006 -0.00246 -0.00338 -0.00584 1.08634 D232 -3.11029 -0.00012 -0.00252 -0.00433 -0.00685 -3.11715 D233 -3.02029 -0.00001 -0.00333 -0.00466 -0.00798 -3.02827 D234 -0.93476 0.00003 -0.00299 -0.00264 -0.00563 -0.94039 D235 1.14595 -0.00003 -0.00306 -0.00359 -0.00664 1.13931 D236 1.21953 -0.00001 -0.00271 -0.00425 -0.00697 1.21256 D237 -2.97812 0.00004 -0.00238 -0.00223 -0.00462 -2.98274 D238 -0.89741 -0.00002 -0.00244 -0.00318 -0.00563 -0.90304 D239 1.10798 0.00016 -0.00128 0.00358 0.00230 1.11028 D240 -1.09836 -0.00006 -0.00176 0.00149 -0.00027 -1.09863 D241 3.12890 -0.00001 -0.00124 0.00204 0.00080 3.12970 D242 -0.00630 -0.00011 -0.00206 -0.00130 -0.00336 -0.00966 D243 -3.12343 0.00005 0.00063 0.00113 0.00176 -3.12167 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.128964 0.001800 NO RMS Displacement 0.025134 0.001200 NO Predicted change in Energy=-2.603938D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:05:55 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 -7.561299 0.102332 0.903056 2 6 0 -5.979782 0.233891 -0.864719 3 6 0 -6.612206 1.578371 -1.260996 4 6 0 -8.132816 1.460402 -1.096623 5 6 0 -8.467066 0.816961 0.219465 6 1 0 -6.399175 1.735770 -2.328324 7 1 0 -8.546566 2.477656 -1.128460 8 1 0 -9.447063 0.952237 0.663993 9 1 0 -6.382507 -0.542497 -1.526868 10 8 0 -6.280587 -0.119893 0.481169 11 8 0 -4.574034 0.190849 -1.040161 12 8 0 -6.168640 2.655228 -0.466114 13 1 0 -5.280376 2.904816 -0.793665 14 8 0 -8.598706 0.693926 -2.219612 15 1 0 -9.489334 0.372027 -2.009081 16 6 0 -7.887623 -0.489725 2.250195 17 8 0 -7.256529 -1.610363 2.651839 18 8 0 -8.695367 0.042065 2.978198 19 6 0 -6.675907 -2.560494 1.735111 20 1 0 -6.739108 -3.521111 2.250367 21 1 0 -7.248432 -2.614110 0.804235 22 1 0 -5.636500 -2.319676 1.512904 23 6 0 -2.454652 -0.471650 -0.167618 24 6 0 -0.905409 1.279669 -0.581154 25 6 0 -1.754587 2.071829 0.439950 26 6 0 -3.240838 1.926235 0.095854 27 6 0 -3.684764 0.425313 0.062159 28 1 0 -1.947723 -0.608511 0.793701 29 1 0 -1.478041 3.132181 0.365837 30 1 0 -3.827146 2.458175 0.849342 31 1 0 -4.165897 0.152100 0.998170 32 1 0 -0.657461 1.897459 -1.447785 33 8 0 -1.575095 0.153197 -1.105074 34 8 0 0.293300 0.916850 0.090903 35 8 0 -1.592059 1.597144 1.769591 36 1 0 -0.638794 1.604648 1.953726 37 8 0 -3.478645 2.565149 -1.163551 38 1 0 -3.606828 1.848822 -1.812170 39 6 0 -2.861135 -1.864889 -0.629973 40 8 0 -2.241745 -2.260640 -1.746546 41 8 0 -3.647230 -2.541866 -0.000661 42 6 0 -2.576981 -3.587638 -2.196129 43 1 0 -3.645386 -3.654897 -2.415669 44 1 0 -1.986568 -3.743857 -3.098639 45 1 0 -2.319754 -4.324757 -1.431557 46 6 0 2.657201 0.884474 -0.444858 47 6 0 3.626557 -1.037085 0.548522 48 6 0 2.713716 -1.821903 -0.430979 49 6 0 1.290624 -1.260506 -0.383304 50 6 0 1.280004 0.266358 -0.726704 51 1 0 3.304512 0.648859 -1.300741 52 1 0 2.688558 -2.864511 -0.087643 53 1 0 0.670749 -1.786987 -1.118416 54 1 0 1.032957 0.410184 -1.780170 55 1 0 3.592618 -1.479941 1.546495 56 8 0 3.210165 0.313837 0.741157 57 8 0 4.935535 -1.073041 0.029812 58 8 0 3.165706 -1.743830 -1.770434 59 1 0 4.042503 -2.165511 -1.789816 60 8 0 0.800928 -1.499189 0.927722 61 1 0 0.342143 -0.683004 1.192438 62 6 0 2.598624 2.402307 -0.352250 63 8 0 3.435278 2.900575 0.573072 64 8 0 1.910605 3.076925 -1.086929 65 6 0 3.463002 4.339877 0.667332 66 1 0 3.778112 4.776835 -0.283082 67 1 0 2.472708 4.720950 0.927517 68 1 0 4.181475 4.563558 1.455370 69 6 0 7.226807 -1.824612 0.246433 70 6 0 7.552506 0.357433 -0.746683 71 6 0 6.848313 1.114009 0.400016 72 6 0 6.434594 0.159589 1.533920 73 6 0 6.006793 -1.202274 0.966760 74 1 0 7.778697 -2.426743 0.977639 75 1 0 5.951364 1.602082 -0.004682 76 1 0 7.327416 -0.013602 2.146265 77 1 0 5.691423 -1.862796 1.782723 78 1 0 6.821119 0.057654 -1.505948 79 8 0 8.169636 -0.852562 -0.216739 80 8 0 8.528955 1.100457 -1.362676 81 1 0 8.922667 1.667175 -0.672461 82 8 0 7.757983 2.095883 0.885886 83 1 0 7.391038 2.438418 1.716951 84 8 0 5.490136 0.765373 2.394089 85 1 0 4.679083 0.945462 1.875248 86 6 0 6.833015 -2.776433 -0.905937 87 8 0 7.627245 -2.666686 -1.979985 88 8 0 5.920735 -3.567777 -0.841197 89 1 0 8.290961 -1.972078 -1.769872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1356800 0.0220311 0.0207616 Leave Link 202 at Sat Mar 29 13:05:55 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 7737.5592673047 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:05:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:05:58 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:05:58 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000158 0.002206 -0.002614 Rot= 1.000000 -0.000301 -0.000072 0.000029 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= -2856.86120712358 Leave Link 401 at Sat Mar 29 13:06:03 2014, MaxMem= 1048576000 cpu: 44.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96679193035 DIIS: error= 6.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96679193035 IErMin= 1 ErrMin= 6.13D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.359 Goal= None Shift= 0.000 RMSDP=7.60D-05 MaxDP=3.93D-03 OVMax= 6.30D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.60D-05 CP: 1.00D+00 E= -2856.96946453703 Delta-E= -0.002672606675 Rises=F Damp=F DIIS: error= 7.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96946453703 IErMin= 2 ErrMin= 7.79D-05 ErrMax= 7.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 1.51D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-01 0.106D+01 Coeff: -0.567D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.26D-03 DE=-2.67D-03 OVMax= 1.53D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 1.07D+00 E= -2856.96946208276 Delta-E= 0.000002454262 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96946453703 IErMin= 2 ErrMin= 7.79D-05 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 2.78D-05 IDIUse=3 WtCom= 4.63D-01 WtEn= 5.37D-01 Coeff-Com: -0.473D-01 0.647D+00 0.400D+00 Coeff-En: 0.000D+00 0.523D+00 0.477D+00 Coeff: -0.219D-01 0.581D+00 0.441D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.06D-06 MaxDP=9.65D-04 DE= 2.45D-06 OVMax= 1.36D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96976932139 Delta-E= -0.000307238623 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96976932139 IErMin= 1 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.06D-06 MaxDP=9.65D-04 DE=-3.07D-04 OVMax= 1.33D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.96976377017 Delta-E= 0.000005551216 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96976932139 IErMin= 1 ErrMin= 1.00D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 1.17D-05 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 Coeff-Com: 0.589D+00 0.411D+00 Coeff-En: 0.621D+00 0.379D+00 Coeff: 0.606D+00 0.394D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=5.84D-04 DE= 5.55D-06 OVMax= 1.14D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.20D-06 CP: 1.00D+00 9.50D-01 E= -2856.96977838382 Delta-E= -0.000014613652 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96977838382 IErMin= 3 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-01 0.207D+00 0.760D+00 Coeff: 0.326D-01 0.207D+00 0.760D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.62D-04 DE=-1.46D-05 OVMax= 2.85D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 9.67D-01 8.01D-01 E= -2856.96977920777 Delta-E= -0.000000823948 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96977920777 IErMin= 4 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-07 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-02 0.120D+00 0.510D+00 0.375D+00 Coeff: -0.527D-02 0.120D+00 0.510D+00 0.375D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.62D-07 MaxDP=7.55D-05 DE=-8.24D-07 OVMax= 6.63D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 9.69D-01 8.14D-01 3.84D-01 E= -2856.96977949927 Delta-E= -0.000000291502 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96977949927 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 3.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-02 0.491D-01 0.210D+00 0.167D+00 0.576D+00 Coeff: -0.282D-02 0.491D-01 0.210D+00 0.167D+00 0.576D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.85D-08 MaxDP=5.50D-06 DE=-2.92D-07 OVMax= 9.96D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 9.69D-01 8.14D-01 3.91D-01 8.35D-01 E= -2856.96977950027 Delta-E= -0.000000001000 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96977950027 IErMin= 6 ErrMin= 7.08D-07 ErrMax= 7.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.166D-01 0.715D-01 0.618D-01 0.396D+00 0.455D+00 Coeff: -0.118D-02 0.166D-01 0.715D-01 0.618D-01 0.396D+00 0.455D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=3.18D-06 DE=-1.00D-09 OVMax= 6.24D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 9.69D-01 8.14D-01 3.94D-01 8.61D-01 CP: 6.41D-01 E= -2856.96977950081 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96977950081 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 7.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03 0.182D-02 0.809D-02 0.885D-02 0.119D+00 0.226D+00 Coeff-Com: 0.636D+00 Coeff: -0.219D-03 0.182D-02 0.809D-02 0.885D-02 0.119D+00 0.226D+00 Coeff: 0.636D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.60D-09 MaxDP=8.45D-07 DE=-5.42D-10 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -2856.96977950 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0086 KE= 2.832475807431D+03 PE=-2.216731152860D+04 EE= 8.740306674362D+03 Leave Link 502 at Sat Mar 29 13:08:55 2014, MaxMem= 1048576000 cpu: 1368.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:08:56 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:08:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:09:51 2014, MaxMem= 1048576000 cpu: 438.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.64012765D+00 5.57392592D-01-5.91198564D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017416 -0.000032899 0.000049011 2 6 0.000151636 0.000033250 -0.000049016 3 6 -0.000117631 0.000035231 -0.000049189 4 6 0.000043576 0.000071091 -0.000020882 5 6 -0.000026601 -0.000006977 0.000058292 6 1 -0.000008871 -0.000009453 0.000030271 7 1 0.000002392 -0.000030304 0.000001572 8 1 0.000017065 0.000001179 -0.000012378 9 1 0.000044393 0.000027274 0.000052753 10 8 -0.000072009 0.000043775 0.000014367 11 8 -0.000033187 -0.000032112 -0.000031046 12 8 0.000015159 -0.000019701 -0.000068321 13 1 -0.000051164 0.000014025 0.000005614 14 8 -0.000015159 0.000021121 -0.000007841 15 1 -0.000002461 -0.000011858 0.000002842 16 6 -0.000114322 0.000066689 -0.000048149 17 8 -0.000060206 -0.000102157 -0.000035673 18 8 0.000092224 0.000017556 0.000001311 19 6 0.000009260 0.000022158 0.000030856 20 1 0.000023486 0.000008744 -0.000012013 21 1 0.000051006 -0.000043207 0.000044636 22 1 -0.000040905 -0.000022262 -0.000012009 23 6 0.000176353 -0.000074785 0.000021243 24 6 0.000084091 0.000035604 0.000128156 25 6 -0.000073549 0.000080621 0.000017710 26 6 0.000036319 -0.000057968 0.000124946 27 6 -0.000119424 0.000139360 0.000061397 28 1 -0.000016153 0.000009795 -0.000034691 29 1 0.000025958 -0.000053938 0.000001349 30 1 0.000018245 -0.000026897 -0.000063187 31 1 0.000053433 0.000012104 -0.000042138 32 1 0.000008871 -0.000063819 0.000023956 33 8 -0.000030015 -0.000079933 -0.000054152 34 8 0.000094337 -0.000162223 -0.000081937 35 8 0.000004075 0.000015649 -0.000011076 36 1 -0.000061831 0.000037975 0.000013751 37 8 -0.000071469 -0.000003924 -0.000028011 38 1 0.000040432 0.000034775 0.000003508 39 6 0.000011482 -0.000049629 -0.000101582 40 8 -0.000035149 0.000041252 0.000076920 41 8 0.000026841 0.000029159 0.000036947 42 6 0.000006580 -0.000035103 -0.000026860 43 1 0.000026851 0.000003078 0.000009054 44 1 -0.000017944 -0.000000110 0.000031436 45 1 -0.000009212 0.000024778 -0.000016502 46 6 0.000051695 -0.000037856 0.000120818 47 6 -0.000159049 -0.000030805 0.000288890 48 6 -0.000025991 -0.000011204 -0.000144412 49 6 0.000128125 0.000130138 -0.000326986 50 6 -0.000028454 -0.000021267 -0.000004774 51 1 -0.000014545 0.000003345 0.000016004 52 1 0.000001515 0.000029301 0.000013359 53 1 -0.000008123 0.000068090 -0.000005837 54 1 0.000026369 -0.000038146 -0.000001924 55 1 -0.000046950 0.000016958 -0.000071425 56 8 0.000032598 0.000055261 -0.000280609 57 8 0.000147488 0.000058227 -0.000120894 58 8 0.000015309 -0.000062520 0.000057598 59 1 0.000035178 0.000059547 0.000028204 60 8 -0.000139643 0.000152114 0.000274645 61 1 0.000006387 -0.000138287 0.000057635 62 6 -0.000087422 -0.000007892 -0.000231750 63 8 0.000129250 -0.000010297 0.000087574 64 8 -0.000022689 -0.000063789 0.000081313 65 6 -0.000040970 0.000023331 0.000033314 66 1 0.000005965 -0.000006718 0.000017895 67 1 0.000031958 0.000002621 -0.000034134 68 1 -0.000025728 -0.000003606 -0.000010333 69 6 0.000059306 -0.000012694 0.000000610 70 6 0.000108777 -0.000019558 0.000289099 71 6 -0.000152524 -0.000164086 0.000122162 72 6 0.000105646 -0.000133752 -0.000047647 73 6 -0.000172752 0.000001319 0.000059576 74 1 -0.000047880 -0.000002187 -0.000022087 75 1 -0.000057288 -0.000018509 -0.000040320 76 1 -0.000011386 0.000008225 -0.000087443 77 1 0.000050888 0.000019590 0.000010062 78 1 -0.000047427 -0.000024692 0.000017006 79 8 -0.000102631 0.000248842 -0.000042540 80 8 0.000080379 0.000126460 0.000127040 81 1 -0.000002474 -0.000008990 -0.000192045 82 8 0.000215455 0.000022415 -0.000198735 83 1 -0.000045707 -0.000068407 0.000033190 84 8 0.000048842 0.000094616 0.000015731 85 1 -0.000082311 -0.000070960 0.000057460 86 6 -0.000057280 -0.000200622 0.000088391 87 8 0.000034115 0.000023316 -0.000118086 88 8 0.000054195 0.000125203 -0.000007976 89 1 -0.000059597 -0.000019059 0.000057139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326986 RMS 0.000079619 Leave Link 716 at Sat Mar 29 13:09:51 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 0.000442754 RMS 0.000062123 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 = .62123D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 DE= -2.02D-05 DEPred=-2.60D-05 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 5.9095D-01 2.2802D-01 Trust test= 7.75D-01 RLast= 7.60D-02 DXMaxT set to 3.51D-01 ITU= 1 0 1 1 0 -1 0 -1 1 0 0 1 -1 -1 1 -1 1 1 1 -1 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 1 ITU= 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00172 0.00221 0.00258 0.00393 0.00435 Eigenvalues --- 0.00509 0.00515 0.00592 0.00617 0.00657 Eigenvalues --- 0.00697 0.00748 0.00812 0.00948 0.01030 Eigenvalues --- 0.01097 0.01205 0.01275 0.01306 0.01335 Eigenvalues --- 0.01382 0.01402 0.01464 0.01501 0.01543 Eigenvalues --- 0.01561 0.01580 0.01601 0.01801 0.01856 Eigenvalues --- 0.01997 0.02050 0.02163 0.02205 0.02329 Eigenvalues --- 0.02394 0.02621 0.02942 0.03086 0.03093 Eigenvalues --- 0.03235 0.03525 0.03732 0.03844 0.03872 Eigenvalues --- 0.04192 0.04327 0.04386 0.04492 0.04523 Eigenvalues --- 0.04614 0.04643 0.04749 0.04794 0.04832 Eigenvalues --- 0.04867 0.04920 0.04977 0.05060 0.05108 Eigenvalues --- 0.05132 0.05261 0.05284 0.05385 0.05410 Eigenvalues --- 0.05537 0.05669 0.05759 0.05877 0.06036 Eigenvalues --- 0.06063 0.06119 0.06190 0.06270 0.06354 Eigenvalues --- 0.06629 0.06672 0.06696 0.06787 0.06865 Eigenvalues --- 0.06923 0.07047 0.07063 0.07214 0.07223 Eigenvalues --- 0.07339 0.07411 0.07729 0.07916 0.08141 Eigenvalues --- 0.08466 0.08603 0.08878 0.09044 0.09545 Eigenvalues --- 0.09618 0.09931 0.10067 0.10242 0.10244 Eigenvalues --- 0.10451 0.10683 0.10699 0.10722 0.10789 Eigenvalues --- 0.11599 0.11778 0.12423 0.12733 0.13399 Eigenvalues --- 0.14290 0.15329 0.15583 0.15833 0.15943 Eigenvalues --- 0.15961 0.15972 0.15989 0.15999 0.16002 Eigenvalues --- 0.16004 0.16018 0.16026 0.16042 0.16058 Eigenvalues --- 0.16081 0.16162 0.16248 0.16366 0.16476 Eigenvalues --- 0.16608 0.16793 0.16882 0.17174 0.17315 Eigenvalues --- 0.17621 0.17820 0.18494 0.18633 0.18812 Eigenvalues --- 0.19406 0.19684 0.20163 0.20404 0.20734 Eigenvalues --- 0.20875 0.21155 0.21887 0.22441 0.22961 Eigenvalues --- 0.23249 0.23596 0.24045 0.24493 0.24904 Eigenvalues --- 0.24932 0.25004 0.25014 0.25150 0.25249 Eigenvalues --- 0.25258 0.25570 0.25832 0.25999 0.26182 Eigenvalues --- 0.26502 0.26852 0.27231 0.27253 0.27369 Eigenvalues --- 0.27794 0.27863 0.28105 0.28229 0.28489 Eigenvalues --- 0.28859 0.29379 0.29777 0.30030 0.30182 Eigenvalues --- 0.30437 0.30514 0.30528 0.30556 0.30623 Eigenvalues --- 0.30673 0.30719 0.30831 0.30890 0.30927 Eigenvalues --- 0.31001 0.31049 0.31110 0.31132 0.31140 Eigenvalues --- 0.31237 0.31281 0.31468 0.31518 0.31629 Eigenvalues --- 0.31715 0.31778 0.31863 0.31930 0.31936 Eigenvalues --- 0.31943 0.31954 0.32182 0.32643 0.32734 Eigenvalues --- 0.33557 0.34100 0.35126 0.37637 0.38018 Eigenvalues --- 0.38530 0.38926 0.40505 0.40718 0.40933 Eigenvalues --- 0.40970 0.41152 0.41432 0.41547 0.41719 Eigenvalues --- 0.41810 0.42262 0.42531 0.42914 0.43321 Eigenvalues --- 0.43558 0.43814 0.44184 0.44497 0.44718 Eigenvalues --- 0.45116 0.46494 0.46647 0.48286 0.50851 Eigenvalues --- 0.51928 0.52146 0.52414 0.52857 0.53167 Eigenvalues --- 0.53237 0.53498 0.53546 0.53737 0.53873 Eigenvalues --- 0.54181 0.54428 0.54562 0.54879 0.54920 Eigenvalues --- 0.71526 0.78166 0.87901 0.89962 0.90137 Eigenvalues --- 0.90354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-3.73168477D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.68D-04 SmlDif= 1.00D-05 RMS Error= 0.1444832175D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81332 0.15262 0.03989 -0.00852 0.00269 Iteration 1 RMS(Cart)= 0.00935900 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 ITry= 1 IFail=0 DXMaxC= 3.38D-02 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53421 -0.00001 -0.00001 -0.00002 -0.00004 2.53418 R2 2.58250 0.00005 0.00001 0.00001 0.00003 2.58253 R3 2.84829 0.00001 -0.00004 0.00010 0.00006 2.84835 R4 2.90589 0.00012 0.00006 0.00038 0.00044 2.90633 R5 2.07303 -0.00007 -0.00004 -0.00023 -0.00026 2.07277 R6 2.69049 0.00009 -0.00008 0.00028 0.00020 2.69069 R7 2.67832 0.00008 0.00007 -0.00013 -0.00006 2.67826 R8 2.89886 -0.00002 0.00000 -0.00008 -0.00007 2.89879 R9 2.07814 -0.00003 -0.00004 -0.00010 -0.00014 2.07800 R10 2.66459 -0.00005 -0.00001 0.00003 0.00002 2.66461 R11 2.83951 0.00003 -0.00002 0.00014 0.00012 2.83963 R12 2.07613 -0.00003 -0.00003 -0.00012 -0.00015 2.07598 R13 2.71598 0.00000 0.00004 -0.00002 0.00002 2.71600 R14 2.04955 -0.00002 -0.00001 -0.00007 -0.00008 2.04946 R15 2.71285 0.00009 -0.00011 0.00031 0.00019 2.71304 R16 1.85019 -0.00005 0.00002 -0.00009 -0.00007 1.85012 R17 1.83329 0.00001 0.00000 0.00002 0.00002 1.83331 R18 2.54617 0.00012 0.00004 -0.00005 -0.00001 2.54616 R19 2.28746 -0.00005 -0.00003 -0.00003 -0.00006 2.28740 R20 2.72557 0.00001 -0.00002 0.00001 -0.00001 2.72557 R21 2.06341 -0.00001 0.00000 -0.00012 -0.00012 2.06329 R22 2.06767 -0.00006 -0.00006 -0.00005 -0.00011 2.06756 R23 2.05949 -0.00004 -0.00001 -0.00013 -0.00014 2.05934 R24 2.90951 0.00018 0.00011 0.00025 0.00036 2.90987 R25 2.06995 -0.00004 -0.00004 -0.00012 -0.00015 2.06980 R26 2.70097 -0.00004 -0.00002 -0.00012 -0.00014 2.70083 R27 2.87842 -0.00002 0.00000 0.00005 0.00005 2.87846 R28 2.92222 0.00014 0.00000 0.00042 0.00042 2.92264 R29 2.06508 -0.00005 -0.00005 -0.00018 -0.00023 2.06485 R30 2.66707 0.00004 0.00004 0.00008 0.00012 2.66719 R31 2.68594 -0.00003 0.00002 -0.00005 -0.00003 2.68591 R32 2.89600 0.00001 0.00001 0.00001 0.00003 2.89602 R33 2.07553 -0.00005 -0.00002 -0.00018 -0.00020 2.07533 R34 2.68560 -0.00002 -0.00006 0.00011 0.00005 2.68565 R35 2.95848 -0.00006 -0.00006 -0.00006 -0.00012 2.95836 R36 2.06531 -0.00007 -0.00005 -0.00015 -0.00020 2.06511 R37 2.70625 0.00004 0.00002 0.00003 0.00005 2.70630 R38 2.05473 -0.00006 -0.00003 -0.00009 -0.00013 2.05460 R39 2.71569 -0.00007 0.00012 -0.00032 -0.00020 2.71549 R40 1.83476 -0.00006 0.00000 -0.00005 -0.00006 1.83471 R41 1.84213 -0.00003 -0.00002 0.00004 0.00002 1.84215 R42 2.52616 -0.00008 -0.00001 -0.00014 -0.00015 2.52601 R43 2.29294 -0.00001 -0.00002 -0.00004 -0.00006 2.29289 R44 2.72241 0.00001 0.00002 -0.00002 0.00000 2.72241 R45 2.06509 -0.00003 -0.00002 -0.00007 -0.00010 2.06500 R46 2.05930 -0.00003 -0.00002 -0.00010 -0.00013 2.05917 R47 2.06498 -0.00003 -0.00002 -0.00008 -0.00011 2.06487 R48 2.90193 -0.00005 0.00000 0.00001 0.00001 2.90194 R49 2.07617 -0.00002 -0.00001 -0.00012 -0.00013 2.07604 R50 2.69776 -0.00014 -0.00015 0.00001 -0.00014 2.69762 R51 2.87575 -0.00007 0.00005 -0.00016 -0.00011 2.87564 R52 2.93282 -0.00003 -0.00008 0.00002 -0.00006 2.93275 R53 2.06424 -0.00007 -0.00004 -0.00015 -0.00019 2.06404 R54 2.69608 -0.00008 -0.00004 -0.00012 -0.00016 2.69591 R55 2.66161 0.00007 0.00005 0.00000 0.00005 2.66166 R56 2.89235 0.00000 0.00003 -0.00005 -0.00002 2.89233 R57 2.07487 -0.00002 -0.00002 -0.00009 -0.00011 2.07476 R58 2.67550 -0.00006 0.00000 -0.00006 -0.00006 2.67544 R59 2.95750 -0.00020 -0.00003 -0.00047 -0.00050 2.95700 R60 2.07166 -0.00002 -0.00004 -0.00007 -0.00011 2.07155 R61 2.68285 0.00035 0.00016 0.00023 0.00039 2.68325 R62 2.06275 -0.00001 -0.00006 0.00001 -0.00005 2.06270 R63 2.70050 0.00001 0.00000 -0.00020 -0.00020 2.70030 R64 1.83893 0.00000 0.00001 0.00001 0.00002 1.83895 R65 1.83869 -0.00010 0.00007 -0.00027 -0.00020 1.83850 R66 2.53849 0.00013 -0.00003 0.00018 0.00014 2.53863 R67 2.28979 -0.00007 -0.00001 -0.00007 -0.00008 2.28971 R68 2.72622 0.00002 -0.00001 0.00006 0.00005 2.72626 R69 2.06449 -0.00002 -0.00003 -0.00004 -0.00007 2.06442 R70 2.06456 -0.00004 0.00000 -0.00013 -0.00013 2.06443 R71 2.05906 -0.00002 -0.00003 -0.00008 -0.00011 2.05895 R72 2.92426 -0.00002 -0.00001 -0.00006 -0.00007 2.92419 R73 2.07165 -0.00004 -0.00004 -0.00011 -0.00014 2.07151 R74 2.70458 0.00009 0.00005 0.00006 0.00012 2.70469 R75 2.92083 0.00004 -0.00001 0.00014 0.00013 2.92096 R76 2.91730 -0.00023 0.00009 -0.00060 -0.00051 2.91679 R77 2.07119 0.00003 -0.00004 0.00006 0.00002 2.07121 R78 2.75523 -0.00017 0.00003 -0.00030 -0.00026 2.75497 R79 2.59450 0.00015 0.00003 0.00010 0.00013 2.59462 R80 2.90786 -0.00010 0.00001 -0.00028 -0.00027 2.90759 R81 2.07570 0.00005 -0.00001 0.00006 0.00005 2.07575 R82 2.69088 0.00002 -0.00009 0.00024 0.00014 2.69103 R83 2.90266 -0.00009 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-0.00084 -0.00006 1.66399 D173 -2.51862 -0.00001 0.00091 -0.00122 -0.00031 -2.51893 D174 2.39461 -0.00001 0.00083 0.00240 0.00322 2.39783 D175 0.27907 0.00001 0.00080 0.00225 0.00304 0.28212 D176 -1.82242 0.00004 0.00083 0.00265 0.00348 -1.81894 D177 2.71690 0.00012 -0.00007 0.00243 0.00235 2.71926 D178 -1.48669 0.00006 -0.00046 0.00176 0.00130 -1.48538 D179 0.63668 0.00012 -0.00028 0.00231 0.00203 0.63871 D180 3.09897 0.00003 -0.00005 0.00080 0.00075 3.09971 D181 0.01509 -0.00003 -0.00029 -0.00031 -0.00060 0.01449 D182 -1.05283 -0.00003 0.00148 -0.00534 -0.00386 -1.05670 D183 1.05430 -0.00004 0.00149 -0.00541 -0.00392 1.05038 D184 3.13994 -0.00003 0.00144 -0.00517 -0.00373 3.13621 D185 -2.58598 -0.00001 -0.00148 0.00010 -0.00138 -2.58736 D186 1.57695 -0.00002 -0.00098 0.00019 -0.00079 1.57616 D187 -0.50849 0.00003 -0.00121 0.00046 -0.00075 -0.50925 D188 1.67729 -0.00002 -0.00157 -0.00007 -0.00164 1.67565 D189 -0.44296 -0.00004 -0.00107 0.00002 -0.00105 -0.44401 D190 -2.52840 0.00002 -0.00130 0.00028 -0.00101 -2.52941 D191 -0.52947 -0.00003 -0.00143 -0.00010 -0.00153 -0.53100 D192 -2.64972 -0.00004 -0.00093 -0.00001 -0.00094 -2.65066 D193 1.54802 0.00001 -0.00116 0.00026 -0.00090 1.54712 D194 -0.67120 0.00001 0.00069 -0.00030 0.00039 -0.67081 D195 -2.72177 0.00000 0.00058 -0.00020 0.00038 -2.72139 D196 1.56319 -0.00003 0.00050 -0.00047 0.00003 1.56322 D197 2.45224 -0.00004 -0.00065 -0.00020 -0.00085 2.45139 D198 -0.71921 0.00001 0.00014 -0.00045 -0.00031 -0.71952 D199 -1.76225 -0.00005 -0.00054 -0.00048 -0.00103 -1.76328 D200 1.34949 0.00000 0.00024 -0.00073 -0.00049 1.34900 D201 0.21605 0.00001 -0.00043 0.00001 -0.00042 0.21562 D202 -2.95540 0.00006 0.00035 -0.00024 0.00011 -2.95529 D203 1.61135 -0.00005 -0.00050 -0.00008 -0.00058 1.61077 D204 -0.48574 -0.00002 -0.00026 -0.00044 -0.00070 -0.48644 D205 -2.55922 0.00001 -0.00045 -0.00022 -0.00067 -2.55989 D206 -0.45411 -0.00001 -0.00024 -0.00017 -0.00040 -0.45451 D207 -2.55120 0.00002 0.00000 -0.00053 -0.00052 -2.55172 D208 1.65851 0.00006 -0.00018 -0.00031 -0.00049 1.65802 D209 -2.55711 -0.00007 -0.00047 -0.00022 -0.00070 -2.55781 D210 1.62899 -0.00004 -0.00023 -0.00058 -0.00082 1.62817 D211 -0.44449 -0.00001 -0.00042 -0.00036 -0.00078 -0.44528 D212 1.16550 0.00000 0.00003 0.00059 0.00062 1.16611 D213 -0.92423 0.00005 0.00018 0.00072 0.00089 -0.92333 D214 -2.96234 0.00006 0.00026 0.00057 0.00084 -2.96150 D215 0.58094 0.00000 -0.00011 0.00025 0.00015 0.58109 D216 2.71495 -0.00002 -0.00008 0.00006 -0.00002 2.71493 D217 -1.53322 -0.00004 -0.00028 0.00037 0.00009 -1.53314 D218 -0.61579 -0.00004 -0.00014 -0.00038 -0.00051 -0.61630 D219 1.41248 -0.00004 -0.00009 -0.00077 -0.00087 1.41161 D220 -2.86334 -0.00005 0.00012 -0.00092 -0.00080 -2.86414 D221 1.47446 -0.00002 -0.00026 -0.00025 -0.00051 1.47395 D222 -2.78045 -0.00002 -0.00022 -0.00065 -0.00086 -2.78132 D223 -0.77309 -0.00002 0.00000 -0.00079 -0.00079 -0.77388 D224 -2.69850 0.00008 -0.00023 0.00042 0.00019 -2.69831 D225 -0.67022 0.00008 -0.00019 0.00002 -0.00017 -0.67040 D226 1.33714 0.00008 0.00003 -0.00012 -0.00010 1.33704 D227 -2.93782 -0.00001 0.00055 0.00295 0.00350 -2.93432 D228 -0.81312 0.00003 0.00052 0.00241 0.00293 -0.81018 D229 1.28859 0.00005 0.00039 0.00326 0.00365 1.29224 D230 -1.00154 0.00017 0.00127 0.00116 0.00242 -0.99912 D231 1.08634 0.00002 0.00086 0.00046 0.00132 1.08766 D232 -3.11715 0.00002 0.00105 0.00030 0.00135 -3.11580 D233 -3.02827 0.00016 0.00119 0.00162 0.00280 -3.02547 D234 -0.94039 0.00002 0.00078 0.00093 0.00170 -0.93869 D235 1.13931 0.00002 0.00097 0.00076 0.00173 1.14104 D236 1.21256 0.00016 0.00103 0.00148 0.00251 1.21507 D237 -2.98274 0.00001 0.00062 0.00078 0.00140 -2.98134 D238 -0.90304 0.00001 0.00081 0.00062 0.00143 -0.90161 D239 1.11028 0.00005 -0.00051 0.00147 0.00096 1.11124 D240 -1.09863 0.00008 -0.00005 0.00095 0.00090 -1.09773 D241 3.12970 0.00006 -0.00023 0.00103 0.00080 3.13050 D242 -0.00966 0.00002 0.00048 -0.00031 0.00017 -0.00949 D243 -3.12167 -0.00003 -0.00030 -0.00006 -0.00036 -3.12203 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.033826 0.001800 NO RMS Displacement 0.009355 0.001200 NO Predicted change in Energy=-5.206400D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:09:51 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.566151 0.107591 0.895712 2 6 0 -5.978498 0.237157 -0.867158 3 6 0 -6.607298 1.583197 -1.264800 4 6 0 -8.128576 1.468486 -1.104719 5 6 0 -8.468064 0.825185 0.210168 6 1 0 -6.391010 1.740365 -2.331430 7 1 0 -8.539947 2.486595 -1.137242 8 1 0 -9.448838 0.962818 0.652146 9 1 0 -6.380400 -0.537861 -1.531180 10 8 0 -6.284787 -0.117600 0.477347 11 8 0 -4.572357 0.190768 -1.038299 12 8 0 -6.163769 2.659094 -0.468576 13 1 0 -5.274491 2.907625 -0.794060 14 8 0 -8.592990 0.703601 -2.229416 15 1 0 -9.485104 0.383933 -2.021747 16 6 0 -7.898420 -0.484787 2.241291 17 8 0 -7.274429 -1.609330 2.643095 18 8 0 -8.705432 0.049978 2.967872 19 6 0 -6.691346 -2.559236 1.727700 20 1 0 -6.756827 -3.520019 2.242230 21 1 0 -7.260823 -2.612118 0.794982 22 1 0 -5.651102 -2.319143 1.509034 23 6 0 -2.456564 -0.475767 -0.159892 24 6 0 -0.903384 1.271706 -0.574013 25 6 0 -1.752034 2.066364 0.445925 26 6 0 -3.238229 1.923980 0.100185 27 6 0 -3.685451 0.424108 0.066295 28 1 0 -1.951490 -0.611582 0.802459 29 1 0 -1.472977 3.125916 0.371393 30 1 0 -3.824378 2.457206 0.852731 31 1 0 -4.169589 0.152451 1.001131 32 1 0 -0.654662 1.888187 -1.441203 33 8 0 -1.574593 0.145721 -1.097199 34 8 0 0.295264 0.908022 0.097648 35 8 0 -1.592216 1.592642 1.776268 36 1 0 -0.639211 1.597945 1.961658 37 8 0 -3.473095 2.562994 -1.159752 38 1 0 -3.603144 1.846600 -1.807943 39 6 0 -2.864850 -1.869241 -0.620029 40 8 0 -2.244581 -2.268206 -1.734871 41 8 0 -3.652861 -2.543538 0.009705 42 6 0 -2.581170 -3.595638 -2.182159 43 1 0 -3.649298 -3.661751 -2.403134 44 1 0 -1.989695 -3.754755 -3.083386 45 1 0 -2.326260 -4.331463 -1.415648 46 6 0 2.658837 0.880002 -0.440878 47 6 0 3.632231 -1.040467 0.550885 48 6 0 2.719236 -1.826636 -0.427336 49 6 0 1.295536 -1.266965 -0.377940 50 6 0 1.282297 0.259667 -0.721072 51 1 0 3.305236 0.645884 -1.297769 52 1 0 2.696048 -2.869076 -0.083529 53 1 0 0.675280 -1.793872 -1.112343 54 1 0 1.034014 0.402903 -1.774297 55 1 0 3.600730 -1.483521 1.548739 56 8 0 3.214547 0.309893 0.744016 57 8 0 4.940048 -1.074098 0.029034 58 8 0 3.170179 -1.748489 -1.767104 59 1 0 4.048493 -2.167019 -1.786598 60 8 0 0.807741 -1.506442 0.933875 61 1 0 0.345605 -0.692313 1.198713 62 6 0 2.597739 2.397628 -0.347504 63 8 0 3.434488 2.896819 0.577345 64 8 0 1.906861 3.071267 -1.080322 65 6 0 3.459036 4.336123 0.672837 66 1 0 3.775755 4.774419 -0.276383 67 1 0 2.467388 4.715081 0.930644 68 1 0 4.175030 4.560646 1.462809 69 6 0 7.233880 -1.817887 0.237680 70 6 0 7.546086 0.366120 -0.755208 71 6 0 6.844333 1.118994 0.395055 72 6 0 6.439726 0.161805 1.529718 73 6 0 6.014150 -1.200800 0.962907 74 1 0 7.790879 -2.418081 0.966488 75 1 0 5.943705 1.604033 -0.005167 76 1 0 7.336311 -0.009005 2.137049 77 1 0 5.703871 -1.863142 1.779284 78 1 0 6.812191 0.063629 -1.510984 79 8 0 8.170623 -0.841420 -0.228732 80 8 0 8.516329 1.113571 -1.375787 81 1 0 8.911505 1.681876 -0.687866 82 8 0 7.753068 2.103747 0.877054 83 1 0 7.390222 2.441966 1.711742 84 8 0 5.497559 0.763335 2.395464 85 1 0 4.682848 0.940570 1.881345 86 6 0 6.839187 -2.770893 -0.913492 87 8 0 7.628093 -2.656817 -1.991025 88 8 0 5.930535 -3.565969 -0.845144 89 1 0 8.289375 -1.959341 -1.782849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1357748 0.0220208 0.0207501 Leave Link 202 at Sat Mar 29 13:09:51 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 7737.0650495312 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:09:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:09:54 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:09:54 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000025 0.000212 -0.000403 Rot= 1.000000 -0.000035 -0.000007 -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= -2856.86136029212 Leave Link 401 at Sat Mar 29 13:10:00 2014, MaxMem= 1048576000 cpu: 44.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96928451399 DIIS: error= 1.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96928451399 IErMin= 1 ErrMin= 1.80D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=1.43D-03 OVMax= 2.37D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.23D-05 CP: 1.00D+00 E= -2856.96951112799 Delta-E= -0.000226614002 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96951112799 IErMin= 2 ErrMin= 2.70D-05 ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 1.43D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-01 0.106D+01 Coeff: -0.582D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=2.16D-04 DE=-2.27D-04 OVMax= 3.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96977595736 Delta-E= -0.000264829370 Rises=F Damp=F DIIS: error= 9.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96977595736 IErMin= 1 ErrMin= 9.99D-05 ErrMax= 9.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=2.16D-04 DE=-2.65D-04 OVMax= 7.77D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.96977449439 Delta-E= 0.000001462968 Rises=F Damp=F DIIS: error= 8.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96977595736 IErMin= 2 ErrMin= 8.01D-05 ErrMax= 8.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D+00 0.451D+00 Coeff: 0.549D+00 0.451D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.24D-06 MaxDP=4.51D-04 DE= 1.46D-06 OVMax= 8.02D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.10D-06 CP: 1.00D+00 9.51D-01 E= -2856.96978355367 Delta-E= -0.000009059275 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96978355367 IErMin= 3 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-01 0.282D+00 0.678D+00 Coeff: 0.398D-01 0.282D+00 0.678D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=2.27D-04 DE=-9.06D-06 OVMax= 3.58D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 9.70D-01 7.41D-01 E= -2856.96978493606 Delta-E= -0.000001382392 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978493606 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-02 0.167D+00 0.463D+00 0.375D+00 Coeff: -0.468D-02 0.167D+00 0.463D+00 0.375D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.04D-07 MaxDP=7.07D-05 DE=-1.38D-06 OVMax= 9.80D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 9.72D-01 7.46D-01 3.97D-01 E= -2856.96978528285 Delta-E= -0.000000346789 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978528285 IErMin= 5 ErrMin= 8.04D-07 ErrMax= 8.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 4.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-02 0.742D-01 0.207D+00 0.178D+00 0.543D+00 Coeff: -0.297D-02 0.742D-01 0.207D+00 0.178D+00 0.543D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.05D-08 MaxDP=5.54D-06 DE=-3.47D-07 OVMax= 6.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.77D-08 CP: 1.00D+00 9.73D-01 7.45D-01 4.02D-01 7.65D-01 E= -2856.96978528447 Delta-E= -0.000000001621 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96978528447 IErMin= 6 ErrMin= 4.23D-07 ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.228D-01 0.638D-01 0.573D-01 0.299D+00 0.558D+00 Coeff: -0.111D-02 0.228D-01 0.638D-01 0.573D-01 0.299D+00 0.558D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.98D-06 DE=-1.62D-09 OVMax= 3.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 9.73D-01 7.45D-01 4.01D-01 8.07D-01 CP: 7.78D-01 E= -2856.96978528482 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96978528482 IErMin= 7 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 3.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-03 0.552D-02 0.155D-01 0.149D-01 0.123D+00 0.350D+00 Coeff-Com: 0.492D+00 Coeff: -0.339D-03 0.552D-02 0.155D-01 0.149D-01 0.123D+00 0.350D+00 Coeff: 0.492D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.08D-06 DE=-3.53D-10 OVMax= 1.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 1.00D+00 9.73D-01 7.45D-01 4.02D-01 8.21D-01 CP: 8.13D-01 6.11D-01 E= -2856.96978528470 Delta-E= 0.000000000120 Rises=F Damp=F DIIS: error= 7.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96978528482 IErMin= 8 ErrMin= 7.99D-08 ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-12 BMatP= 6.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-05-0.965D-03-0.263D-02-0.170D-02 0.198D-01 0.114D+00 Coeff-Com: 0.309D+00 0.562D+00 Coeff: -0.286D-05-0.965D-03-0.263D-02-0.170D-02 0.198D-01 0.114D+00 Coeff: 0.309D+00 0.562D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=3.45D-07 DE= 1.20D-10 OVMax= 5.39D-07 SCF Done: E(RB3LYP) = -2856.96978528 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0086 KE= 2.832478123123D+03 PE=-2.216631925299D+04 EE= 8.739806295048D+03 Leave Link 502 at Sat Mar 29 13:13:00 2014, MaxMem= 1048576000 cpu: 1434.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:13:01 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:13:01 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 Sat Mar 29 13:13:56 2014, MaxMem= 1048576000 cpu: 439.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.64057401D+00 5.55012100D-01-5.85563938D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014947 -0.000028434 0.000006339 2 6 0.000033857 0.000026452 -0.000058844 3 6 -0.000023235 0.000010793 0.000050786 4 6 0.000042524 -0.000003961 0.000003749 5 6 -0.000006418 0.000001002 0.000005347 6 1 0.000003808 -0.000008936 -0.000015998 7 1 -0.000003961 0.000015786 -0.000003618 8 1 -0.000011238 0.000005894 -0.000011985 9 1 -0.000016979 -0.000010395 -0.000016398 10 8 0.000025982 0.000064403 0.000053988 11 8 -0.000001618 -0.000003706 0.000019777 12 8 -0.000026793 -0.000019353 -0.000023216 13 1 -0.000015697 -0.000008670 0.000008562 14 8 -0.000024665 0.000011115 0.000001743 15 1 0.000007881 -0.000010197 0.000003119 16 6 -0.000050909 0.000029206 -0.000094774 17 8 -0.000027666 -0.000085221 -0.000025267 18 8 0.000036397 0.000020181 0.000045766 19 6 -0.000010188 0.000052170 0.000044049 20 1 0.000008558 -0.000014329 0.000013241 21 1 0.000008026 -0.000018070 0.000002277 22 1 0.000010996 -0.000000126 -0.000011724 23 6 0.000074286 -0.000065020 -0.000042431 24 6 0.000027977 0.000106184 0.000064265 25 6 0.000027247 0.000014617 -0.000017359 26 6 0.000033377 -0.000074619 0.000025265 27 6 -0.000063077 0.000040326 -0.000005312 28 1 0.000022397 0.000008171 0.000030727 29 1 0.000044921 0.000004271 -0.000026994 30 1 0.000005319 0.000032869 -0.000008688 31 1 0.000009517 -0.000005957 0.000007149 32 1 -0.000009610 0.000030606 -0.000008744 33 8 -0.000017390 -0.000092026 0.000035174 34 8 -0.000087191 -0.000048107 0.000019759 35 8 0.000026758 -0.000053862 -0.000056326 36 1 -0.000022978 0.000047110 0.000011269 37 8 -0.000038622 -0.000000050 -0.000015604 38 1 0.000050919 0.000020751 -0.000008568 39 6 0.000042764 0.000051433 -0.000092649 40 8 -0.000022909 0.000014104 0.000036183 41 8 -0.000026750 -0.000020367 0.000045041 42 6 0.000000736 -0.000016035 -0.000004968 43 1 -0.000007913 0.000005182 -0.000000081 44 1 0.000008085 0.000002238 -0.000004920 45 1 0.000002446 -0.000001542 0.000010102 46 6 0.000051817 -0.000056568 0.000114324 47 6 -0.000128687 0.000080372 0.000081750 48 6 0.000014765 -0.000027661 -0.000091842 49 6 0.000028781 0.000097135 -0.000186923 50 6 0.000001763 -0.000040592 0.000024389 51 1 0.000016248 -0.000023132 -0.000025576 52 1 -0.000041818 -0.000019023 0.000013705 53 1 -0.000032283 0.000010850 -0.000021974 54 1 0.000002297 -0.000000688 -0.000015518 55 1 0.000003680 0.000011776 -0.000003844 56 8 -0.000002111 0.000038875 -0.000115761 57 8 0.000124666 -0.000054010 -0.000009842 58 8 -0.000107954 -0.000004919 0.000027811 59 1 0.000001056 0.000035450 0.000041777 60 8 0.000021058 -0.000023929 0.000161826 61 1 0.000004173 -0.000040391 -0.000022798 62 6 -0.000114454 -0.000056172 -0.000028873 63 8 0.000076828 0.000029438 -0.000002466 64 8 0.000006315 0.000006938 0.000008332 65 6 -0.000031649 -0.000001486 0.000025659 66 1 0.000016571 0.000004268 -0.000013100 67 1 -0.000005672 0.000006701 -0.000017085 68 1 0.000006019 0.000000927 0.000014176 69 6 0.000030498 0.000007010 -0.000013520 70 6 0.000076110 0.000023268 0.000152723 71 6 -0.000068065 -0.000107128 0.000001175 72 6 0.000015965 -0.000033040 -0.000005104 73 6 -0.000075701 0.000049268 -0.000008137 74 1 0.000009919 -0.000008099 -0.000001589 75 1 -0.000011288 0.000003963 0.000003877 76 1 0.000005389 0.000015785 -0.000004593 77 1 -0.000002894 -0.000006902 0.000009397 78 1 -0.000008999 -0.000011750 -0.000005084 79 8 -0.000034836 0.000059064 -0.000043647 80 8 0.000041876 0.000019464 0.000002727 81 1 -0.000030397 -0.000012057 -0.000070020 82 8 0.000063348 0.000021062 -0.000020897 83 1 0.000000285 -0.000022507 -0.000002930 84 8 -0.000021081 0.000036522 0.000053585 85 1 0.000020648 -0.000026963 -0.000011934 86 6 0.000029806 -0.000052576 0.000072907 87 8 0.000013564 0.000013312 -0.000060993 88 8 -0.000025080 0.000029330 -0.000001650 89 1 0.000005603 0.000002935 0.000006348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186923 RMS 0.000042043 Leave Link 716 at Sat Mar 29 13:13:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141853 RMS 0.000029126 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 = .29126D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 DE= -5.78D-06 DEPred=-5.21D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.9095D-01 7.1031D-02 Trust test= 1.11D+00 RLast= 2.37D-02 DXMaxT set to 3.51D-01 ITU= 1 1 0 1 1 0 -1 0 -1 1 0 0 1 -1 -1 1 -1 1 1 1 ITU= -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 0 ITU= 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00176 0.00203 0.00298 0.00395 0.00431 Eigenvalues --- 0.00511 0.00518 0.00590 0.00617 0.00647 Eigenvalues --- 0.00707 0.00744 0.00832 0.00877 0.00971 Eigenvalues --- 0.01099 0.01189 0.01276 0.01305 0.01329 Eigenvalues --- 0.01383 0.01406 0.01471 0.01507 0.01528 Eigenvalues --- 0.01562 0.01581 0.01625 0.01766 0.01859 Eigenvalues --- 0.02010 0.02059 0.02163 0.02205 0.02330 Eigenvalues --- 0.02391 0.02614 0.02944 0.03038 0.03135 Eigenvalues --- 0.03235 0.03519 0.03748 0.03838 0.03871 Eigenvalues --- 0.04195 0.04324 0.04423 0.04487 0.04515 Eigenvalues --- 0.04615 0.04640 0.04739 0.04792 0.04832 Eigenvalues --- 0.04879 0.04928 0.04978 0.05059 0.05109 Eigenvalues --- 0.05133 0.05260 0.05278 0.05395 0.05433 Eigenvalues --- 0.05559 0.05682 0.05742 0.05864 0.06040 Eigenvalues --- 0.06056 0.06124 0.06172 0.06269 0.06360 Eigenvalues --- 0.06629 0.06670 0.06706 0.06800 0.06868 Eigenvalues --- 0.07009 0.07041 0.07070 0.07229 0.07294 Eigenvalues --- 0.07357 0.07465 0.07735 0.07922 0.08183 Eigenvalues --- 0.08472 0.08698 0.08890 0.09063 0.09548 Eigenvalues --- 0.09796 0.09935 0.10066 0.10243 0.10244 Eigenvalues --- 0.10435 0.10682 0.10697 0.10721 0.10838 Eigenvalues --- 0.11612 0.11658 0.12426 0.12729 0.13393 Eigenvalues --- 0.14402 0.15345 0.15575 0.15837 0.15934 Eigenvalues --- 0.15955 0.15970 0.15988 0.16000 0.16002 Eigenvalues --- 0.16005 0.16019 0.16026 0.16043 0.16081 Eigenvalues --- 0.16097 0.16166 0.16285 0.16458 0.16478 Eigenvalues --- 0.16583 0.16821 0.16939 0.17169 0.17352 Eigenvalues --- 0.17692 0.17735 0.18498 0.18586 0.19006 Eigenvalues --- 0.19374 0.19748 0.20112 0.20319 0.20608 Eigenvalues --- 0.20865 0.21163 0.21856 0.22446 0.22821 Eigenvalues --- 0.23399 0.23563 0.23909 0.24500 0.24908 Eigenvalues --- 0.24951 0.25000 0.25030 0.25150 0.25249 Eigenvalues --- 0.25268 0.25604 0.25814 0.25935 0.26223 Eigenvalues --- 0.26419 0.26888 0.27152 0.27308 0.27491 Eigenvalues --- 0.27773 0.27886 0.28199 0.28365 0.28653 Eigenvalues --- 0.28931 0.29423 0.29896 0.30115 0.30200 Eigenvalues --- 0.30438 0.30520 0.30528 0.30555 0.30652 Eigenvalues --- 0.30672 0.30719 0.30818 0.30897 0.30931 Eigenvalues --- 0.30971 0.31062 0.31129 0.31135 0.31145 Eigenvalues --- 0.31217 0.31383 0.31444 0.31527 0.31623 Eigenvalues --- 0.31725 0.31781 0.31879 0.31933 0.31936 Eigenvalues --- 0.31943 0.31952 0.32204 0.32623 0.32827 Eigenvalues --- 0.33558 0.34115 0.35059 0.37641 0.38147 Eigenvalues --- 0.38263 0.38761 0.40541 0.40702 0.40868 Eigenvalues --- 0.40988 0.41147 0.41410 0.41513 0.41731 Eigenvalues --- 0.41885 0.42269 0.42486 0.42826 0.43223 Eigenvalues --- 0.43360 0.43907 0.44197 0.44643 0.44907 Eigenvalues --- 0.45114 0.46469 0.46620 0.48254 0.50851 Eigenvalues --- 0.51765 0.52149 0.52481 0.52867 0.53083 Eigenvalues --- 0.53216 0.53480 0.53548 0.53715 0.53883 Eigenvalues --- 0.54190 0.54402 0.54460 0.54868 0.54946 Eigenvalues --- 0.70895 0.77331 0.88036 0.89975 0.90111 Eigenvalues --- 0.90365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.02608451D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.82D-05 SmlDif= 1.00D-05 RMS Error= 0.9696985372D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.18102 -0.09097 -0.04507 -0.10545 0.06047 Iteration 1 RMS(Cart)= 0.00285392 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ITry= 1 IFail=0 DXMaxC= 1.43D-02 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53418 0.00001 0.00001 -0.00001 0.00000 2.53417 R2 2.58253 0.00001 0.00002 -0.00003 -0.00001 2.58252 R3 2.84835 -0.00001 0.00005 -0.00015 -0.00010 2.84825 R4 2.90633 0.00000 0.00004 0.00003 0.00006 2.90640 R5 2.07277 0.00002 0.00000 -0.00002 -0.00002 2.07275 R6 2.69069 0.00004 0.00002 0.00019 0.00021 2.69090 R7 2.67826 0.00002 0.00000 -0.00012 -0.00012 2.67814 R8 2.89879 -0.00002 -0.00004 0.00001 -0.00003 2.89875 R9 2.07800 0.00001 0.00002 -0.00002 0.00000 2.07799 R10 2.66461 -0.00004 0.00004 -0.00011 -0.00007 2.66454 R11 2.83963 -0.00002 0.00000 0.00007 0.00007 2.83971 R12 2.07598 0.00002 0.00001 -0.00001 0.00000 2.07597 R13 2.71600 0.00000 -0.00001 -0.00002 -0.00002 2.71598 R14 2.04946 0.00001 0.00000 0.00000 -0.00001 2.04946 R15 2.71304 0.00001 0.00004 0.00002 0.00006 2.71311 R16 1.85012 -0.00002 -0.00004 -0.00003 -0.00007 1.85005 R17 1.83331 0.00000 0.00000 0.00000 0.00000 1.83331 R18 2.54616 0.00006 0.00001 0.00006 0.00007 2.54623 R19 2.28740 0.00001 0.00001 0.00000 0.00001 2.28741 R20 2.72557 -0.00003 0.00000 -0.00011 -0.00012 2.72545 R21 2.06329 0.00002 -0.00001 0.00004 0.00003 2.06332 R22 2.06756 -0.00001 0.00003 -0.00006 -0.00003 2.06752 R23 2.05934 0.00001 0.00000 0.00001 0.00001 2.05935 R24 2.90987 0.00006 0.00007 0.00017 0.00024 2.91011 R25 2.06980 0.00004 0.00003 0.00005 0.00008 2.06988 R26 2.70083 -0.00007 -0.00005 -0.00022 -0.00027 2.70056 R27 2.87846 -0.00003 0.00006 -0.00017 -0.00011 2.87835 R28 2.92264 -0.00011 -0.00001 -0.00020 -0.00021 2.92244 R29 2.06485 0.00002 0.00000 -0.00004 -0.00004 2.06481 R30 2.66719 0.00002 0.00004 0.00012 0.00016 2.66735 R31 2.68591 -0.00010 0.00002 -0.00028 -0.00026 2.68565 R32 2.89602 0.00000 -0.00002 0.00006 0.00004 2.89607 R33 2.07533 0.00002 -0.00002 0.00001 -0.00002 2.07531 R34 2.68565 -0.00004 0.00004 -0.00007 -0.00003 2.68562 R35 2.95836 0.00003 -0.00002 0.00004 0.00002 2.95838 R36 2.06511 0.00001 0.00002 -0.00006 -0.00005 2.06506 R37 2.70630 0.00003 0.00003 -0.00001 0.00002 2.70632 R38 2.05460 0.00000 0.00000 -0.00001 -0.00001 2.05459 R39 2.71549 -0.00003 -0.00001 -0.00015 -0.00016 2.71534 R40 1.83471 -0.00002 -0.00004 0.00001 -0.00004 1.83467 R41 1.84215 -0.00002 0.00002 -0.00006 -0.00004 1.84211 R42 2.52601 -0.00004 -0.00002 -0.00015 -0.00017 2.52584 R43 2.29289 0.00005 0.00000 0.00007 0.00007 2.29296 R44 2.72241 0.00001 0.00001 0.00000 0.00002 2.72243 R45 2.06500 0.00001 0.00000 -0.00001 -0.00001 2.06499 R46 2.05917 0.00001 0.00000 -0.00001 -0.00001 2.05916 R47 2.06487 0.00001 0.00000 -0.00001 -0.00001 2.06486 R48 2.90194 -0.00003 -0.00003 0.00007 0.00004 2.90197 R49 2.07604 0.00003 0.00001 0.00007 0.00008 2.07612 R50 2.69762 -0.00008 -0.00013 -0.00016 -0.00029 2.69733 R51 2.87564 -0.00001 -0.00002 -0.00007 -0.00010 2.87554 R52 2.93275 0.00009 0.00001 0.00037 0.00038 2.93313 R53 2.06404 -0.00001 -0.00001 -0.00008 -0.00009 2.06395 R54 2.69591 -0.00003 -0.00007 -0.00003 -0.00010 2.69582 R55 2.66166 0.00014 0.00007 0.00031 0.00039 2.66205 R56 2.89233 -0.00007 -0.00010 -0.00032 -0.00042 2.89191 R57 2.07476 0.00002 0.00000 0.00006 0.00006 2.07482 R58 2.67544 -0.00010 0.00002 -0.00031 -0.00029 2.67514 R59 2.95700 -0.00009 -0.00008 -0.00059 -0.00067 2.95633 R60 2.07155 0.00003 0.00007 0.00005 0.00012 2.07167 R61 2.68325 0.00013 -0.00002 0.00035 0.00033 2.68357 R62 2.06270 0.00001 0.00001 0.00005 0.00006 2.06275 R63 2.70030 0.00005 0.00003 -0.00011 -0.00007 2.70023 R64 1.83895 -0.00002 -0.00003 0.00002 -0.00001 1.83894 R65 1.83850 -0.00004 -0.00005 -0.00009 -0.00013 1.83836 R66 2.53863 0.00006 0.00004 0.00016 0.00020 2.53884 R67 2.28971 0.00000 0.00002 -0.00003 -0.00001 2.28970 R68 2.72626 0.00001 -0.00002 0.00008 0.00007 2.72633 R69 2.06442 0.00002 0.00002 0.00002 0.00004 2.06446 R70 2.06443 0.00000 -0.00001 -0.00003 -0.00004 2.06439 R71 2.05895 0.00001 0.00001 0.00000 0.00001 2.05896 R72 2.92419 0.00006 -0.00001 0.00029 0.00027 2.92446 R73 2.07151 0.00001 -0.00001 0.00000 0.00000 2.07150 R74 2.70469 0.00001 0.00003 -0.00003 0.00000 2.70469 R75 2.92096 -0.00001 0.00000 -0.00001 -0.00001 2.92095 R76 2.91679 -0.00005 -0.00023 -0.00013 -0.00036 2.91643 R77 2.07121 0.00001 0.00006 -0.00001 0.00005 2.07126 R78 2.75497 -0.00007 -0.00007 -0.00031 -0.00039 2.75458 R79 2.59462 0.00004 -0.00001 0.00011 0.00011 2.59473 R80 2.90759 -0.00003 -0.00004 -0.00013 -0.00017 2.90742 R81 2.07575 0.00001 0.00007 -0.00007 0.00000 2.07575 R82 2.69103 0.00003 0.00002 0.00036 0.00038 2.69140 R83 2.90249 0.00000 0.00000 0.00008 0.00008 2.90257 R84 2.07172 0.00000 -0.00001 -0.00005 -0.00005 2.07167 R85 2.67183 0.00003 -0.00001 0.00012 0.00011 2.67194 R86 2.07134 0.00001 0.00001 0.00001 0.00002 2.07136 R87 1.84417 -0.00007 -0.00009 -0.00009 -0.00019 1.84399 R88 1.83484 -0.00001 0.00002 0.00001 0.00002 1.83486 R89 1.85105 -0.00002 0.00002 -0.00004 -0.00003 1.85102 R90 2.53284 0.00006 0.00005 0.00011 0.00016 2.53300 R91 2.28529 0.00000 -0.00002 -0.00005 -0.00006 2.28523 R92 1.85838 0.00001 0.00001 -0.00003 -0.00001 1.85837 A1 2.16793 0.00000 0.00001 -0.00001 0.00000 2.16793 A2 2.11579 -0.00004 -0.00011 -0.00006 -0.00017 2.11561 A3 1.99898 0.00004 0.00011 0.00006 0.00016 1.99915 A4 1.88817 -0.00001 -0.00007 0.00006 -0.00001 1.88816 A5 1.95439 -0.00002 0.00005 -0.00013 -0.00008 1.95431 A6 1.98566 0.00009 0.00013 0.00021 0.00034 1.98600 A7 1.89313 0.00001 0.00002 -0.00003 -0.00001 1.89312 A8 1.84139 -0.00003 -0.00013 0.00002 -0.00011 1.84128 A9 1.89578 -0.00003 -0.00001 -0.00012 -0.00013 1.89564 A10 1.88919 0.00002 -0.00002 0.00016 0.00015 1.88933 A11 1.87074 -0.00001 -0.00002 -0.00011 -0.00014 1.87060 A12 1.97491 0.00001 0.00002 -0.00006 -0.00004 1.97487 A13 1.88281 0.00000 0.00006 -0.00008 -0.00002 1.88280 A14 1.88607 -0.00003 0.00000 0.00013 0.00013 1.88620 A15 1.95714 0.00001 -0.00003 -0.00004 -0.00007 1.95707 A16 1.92558 0.00001 -0.00003 0.00023 0.00020 1.92577 A17 1.87441 0.00000 -0.00001 0.00013 0.00011 1.87452 A18 1.85312 0.00001 0.00001 -0.00002 -0.00002 1.85310 A19 1.91565 0.00000 0.00002 -0.00004 -0.00001 1.91564 A20 1.96483 -0.00002 0.00004 -0.00018 -0.00015 1.96468 A21 1.92735 0.00000 -0.00002 -0.00010 -0.00012 1.92723 A22 2.12288 0.00000 0.00000 0.00005 0.00004 2.12292 A23 2.05758 0.00001 0.00001 0.00007 0.00007 2.05765 A24 2.10201 -0.00001 0.00000 -0.00010 -0.00011 2.10191 A25 2.03724 0.00000 0.00003 -0.00017 -0.00013 2.03710 A26 2.11143 0.00007 0.00003 0.00003 0.00005 2.11149 A27 1.86677 0.00000 -0.00001 -0.00010 -0.00011 1.86666 A28 1.88072 0.00000 0.00000 0.00000 0.00000 1.88072 A29 2.08535 0.00007 0.00023 -0.00001 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0.00126 3.04453 D157 -1.15349 0.00000 -0.00023 0.00153 0.00129 -1.15220 D158 0.92301 -0.00001 0.00013 0.00162 0.00175 0.92476 D159 -1.14359 0.00000 -0.00014 0.00191 0.00177 -1.14182 D160 0.94283 -0.00001 -0.00021 0.00201 0.00180 0.94463 D161 3.01933 -0.00002 0.00016 0.00211 0.00227 3.02159 D162 1.09243 -0.00001 -0.00042 -0.00280 -0.00322 1.08921 D163 -3.07188 -0.00001 -0.00040 -0.00353 -0.00394 -3.07582 D164 -1.00120 -0.00005 -0.00029 -0.00336 -0.00365 -1.00486 D165 -2.49799 0.00001 -0.00003 -0.00203 -0.00206 -2.50004 D166 -0.40805 0.00000 0.00023 -0.00145 -0.00121 -0.40927 D167 1.69221 0.00001 0.00023 -0.00192 -0.00169 1.69053 D168 1.69141 0.00000 -0.00008 -0.00255 -0.00263 1.68878 D169 -2.50184 -0.00002 0.00018 -0.00197 -0.00179 -2.50363 D170 -0.40157 0.00000 0.00018 -0.00244 -0.00226 -0.40383 D171 -0.42595 -0.00004 -0.00047 -0.00285 -0.00332 -0.42927 D172 1.66399 -0.00005 -0.00021 -0.00227 -0.00248 1.66151 D173 -2.51893 -0.00004 -0.00022 -0.00274 -0.00295 -2.52189 D174 2.39783 0.00000 0.00476 0.00047 0.00523 2.40307 D175 0.28212 0.00003 0.00501 0.00110 0.00611 0.28823 D176 -1.81894 0.00000 0.00492 0.00090 0.00582 -1.81312 D177 2.71926 0.00006 0.00061 0.00192 0.00254 2.72180 D178 -1.48538 0.00003 0.00053 0.00184 0.00237 -1.48301 D179 0.63871 0.00004 0.00062 0.00195 0.00257 0.64128 D180 3.09971 0.00000 0.00029 -0.00006 0.00022 3.09994 D181 0.01449 0.00000 -0.00007 0.00042 0.00034 0.01483 D182 -1.05670 -0.00002 -0.00112 -0.00298 -0.00410 -1.06079 D183 1.05038 -0.00003 -0.00114 -0.00300 -0.00414 1.04625 D184 3.13621 -0.00002 -0.00111 -0.00282 -0.00394 3.13227 D185 -2.58736 0.00002 -0.00006 -0.00034 -0.00039 -2.58776 D186 1.57616 -0.00002 -0.00013 -0.00068 -0.00081 1.57535 D187 -0.50925 0.00001 -0.00003 -0.00034 -0.00038 -0.50963 D188 1.67565 0.00001 -0.00007 -0.00057 -0.00064 1.67502 D189 -0.44401 -0.00003 -0.00014 -0.00092 -0.00105 -0.44506 D190 -2.52941 0.00000 -0.00004 -0.00058 -0.00062 -2.53004 D191 -0.53100 0.00002 -0.00008 -0.00041 -0.00049 -0.53149 D192 -2.65066 -0.00002 -0.00015 -0.00076 -0.00091 -2.65157 D193 1.54712 0.00001 -0.00005 -0.00042 -0.00047 1.54664 D194 -0.67081 0.00002 0.00008 0.00073 0.00081 -0.67000 D195 -2.72139 0.00000 0.00014 0.00049 0.00063 -2.72075 D196 1.56322 0.00000 0.00005 0.00050 0.00056 1.56378 D197 2.45139 -0.00001 -0.00032 -0.00019 -0.00051 2.45088 D198 -0.71952 0.00002 -0.00016 0.00062 0.00046 -0.71905 D199 -1.76328 -0.00001 -0.00040 -0.00017 -0.00056 -1.76384 D200 1.34900 0.00002 -0.00024 0.00065 0.00041 1.34941 D201 0.21562 -0.00001 -0.00030 -0.00008 -0.00037 0.21525 D202 -2.95529 0.00002 -0.00014 0.00074 0.00060 -2.95468 D203 1.61077 -0.00002 -0.00033 -0.00195 -0.00228 1.60848 D204 -0.48644 -0.00001 -0.00032 -0.00229 -0.00261 -0.48905 D205 -2.55989 -0.00001 -0.00027 -0.00218 -0.00245 -2.56234 D206 -0.45451 -0.00001 -0.00040 -0.00148 -0.00188 -0.45639 D207 -2.55172 0.00000 -0.00039 -0.00181 -0.00221 -2.55393 D208 1.65802 0.00001 -0.00035 -0.00170 -0.00205 1.65598 D209 -2.55781 -0.00003 -0.00035 -0.00215 -0.00250 -2.56031 D210 1.62817 -0.00002 -0.00034 -0.00249 -0.00283 1.62534 D211 -0.44528 -0.00002 -0.00029 -0.00237 -0.00266 -0.44794 D212 1.16611 -0.00001 0.00027 0.00057 0.00084 1.16695 D213 -0.92333 0.00001 0.00035 0.00083 0.00118 -0.92216 D214 -2.96150 0.00005 0.00032 0.00114 0.00147 -2.96004 D215 0.58109 -0.00001 -0.00013 -0.00046 -0.00059 0.58050 D216 2.71493 -0.00001 -0.00020 -0.00048 -0.00068 2.71425 D217 -1.53314 -0.00003 -0.00009 -0.00079 -0.00088 -1.53401 D218 -0.61630 -0.00002 0.00022 0.00111 0.00133 -0.61497 D219 1.41161 -0.00002 0.00010 0.00102 0.00112 1.41273 D220 -2.86414 -0.00002 0.00001 0.00101 0.00103 -2.86311 D221 1.47395 0.00000 0.00020 0.00140 0.00161 1.47556 D222 -2.78132 0.00000 0.00008 0.00131 0.00139 -2.77993 D223 -0.77388 0.00000 -0.00001 0.00131 0.00130 -0.77258 D224 -2.69831 0.00001 0.00037 0.00147 0.00184 -2.69647 D225 -0.67040 0.00002 0.00025 0.00138 0.00163 -0.66877 D226 1.33704 0.00002 0.00016 0.00138 0.00154 1.33858 D227 -2.93432 0.00000 0.00084 -0.00128 -0.00045 -2.93476 D228 -0.81018 0.00002 0.00075 -0.00145 -0.00070 -0.81088 D229 1.29224 0.00001 0.00091 -0.00125 -0.00034 1.29190 D230 -0.99912 0.00002 0.00006 0.00001 0.00007 -0.99905 D231 1.08766 0.00000 0.00003 -0.00004 -0.00001 1.08765 D232 -3.11580 0.00000 -0.00006 -0.00025 -0.00030 -3.11610 D233 -3.02547 0.00002 0.00023 0.00008 0.00031 -3.02516 D234 -0.93869 0.00001 0.00020 0.00004 0.00024 -0.93845 D235 1.14104 0.00000 0.00012 -0.00017 -0.00006 1.14098 D236 1.21507 0.00002 0.00015 0.00009 0.00024 1.21531 D237 -2.98134 0.00000 0.00013 0.00004 0.00017 -2.98117 D238 -0.90161 0.00000 0.00004 -0.00017 -0.00013 -0.90174 D239 1.11124 0.00000 0.00060 -0.00076 -0.00016 1.11108 D240 -1.09773 0.00002 0.00042 -0.00086 -0.00044 -1.09817 D241 3.13050 0.00000 0.00040 -0.00080 -0.00039 3.13010 D242 -0.00949 0.00002 0.00017 0.00030 0.00047 -0.00902 D243 -3.12203 -0.00001 0.00001 -0.00050 -0.00049 -3.12251 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.014272 0.001800 NO RMS Displacement 0.002853 0.001200 NO Predicted change in Energy=-2.343454D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:13:56 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 -7.566791 0.106872 0.894096 2 6 0 -5.977783 0.238203 -0.867412 3 6 0 -6.606528 1.584367 -1.264853 4 6 0 -8.127865 1.469726 -1.105458 5 6 0 -8.468237 0.825086 0.208589 6 1 0 -6.389786 1.741763 -2.331356 7 1 0 -8.539195 2.487877 -1.137205 8 1 0 -9.449423 0.962119 0.649827 9 1 0 -6.379317 -0.536586 -1.531911 10 8 0 -6.284829 -0.117057 0.476905 11 8 0 -4.571611 0.191570 -1.037683 12 8 0 -6.163116 2.660009 -0.468290 13 1 0 -5.274135 2.909015 -0.794117 14 8 0 -8.591946 0.706030 -2.231085 15 1 0 -9.483967 0.385818 -2.023855 16 6 0 -7.900478 -0.487311 2.238465 17 8 0 -7.278425 -1.613475 2.638859 18 8 0 -8.706780 0.047528 2.965790 19 6 0 -6.693255 -2.561526 1.722970 20 1 0 -6.757377 -3.522859 2.236674 21 1 0 -7.262024 -2.614714 0.789858 22 1 0 -5.653255 -2.319632 1.505107 23 6 0 -2.456601 -0.474961 -0.157618 24 6 0 -0.902773 1.271431 -0.572955 25 6 0 -1.751192 2.067905 0.445592 26 6 0 -3.237409 1.925521 0.099845 27 6 0 -3.685251 0.425795 0.067206 28 1 0 -1.951937 -0.609647 0.805155 29 1 0 -1.471321 3.127117 0.369409 30 1 0 -3.823565 2.459679 0.851690 31 1 0 -4.169915 0.155086 1.002038 32 1 0 -0.653127 1.886910 -1.440567 33 8 0 -1.574340 0.145174 -1.095330 34 8 0 0.294911 0.906774 0.099606 35 8 0 -1.591854 1.595943 1.776600 36 1 0 -0.639193 1.604746 1.963519 37 8 0 -3.471971 2.563627 -1.160621 38 1 0 -3.601178 1.846775 -1.808442 39 6 0 -2.865280 -1.868718 -0.616351 40 8 0 -2.244521 -2.269302 -1.730232 41 8 0 -3.653701 -2.541965 0.014064 42 6 0 -2.580922 -3.597329 -2.175924 43 1 0 -3.648863 -3.663559 -2.397750 44 1 0 -1.988650 -3.757821 -3.076374 45 1 0 -2.326819 -4.332050 -1.408095 46 6 0 2.658672 0.879280 -0.440648 47 6 0 3.632923 -1.041142 0.550493 48 6 0 2.718914 -1.827162 -0.427218 49 6 0 1.295509 -1.267609 -0.374977 50 6 0 1.281955 0.258459 -0.718989 51 1 0 3.303844 0.645213 -1.298530 52 1 0 2.696392 -2.869828 -0.083954 53 1 0 0.672967 -1.794605 -1.107471 54 1 0 1.033073 0.400623 -1.772249 55 1 0 3.601476 -1.483790 1.548473 56 8 0 3.216498 0.309604 0.743272 57 8 0 4.940734 -1.076071 0.028162 58 8 0 3.167642 -1.747624 -1.767483 59 1 0 4.047459 -2.162933 -1.787888 60 8 0 0.812043 -1.506335 0.938763 61 1 0 0.346334 -0.694055 1.202758 62 6 0 2.596821 2.396830 -0.347373 63 8 0 3.434931 2.896750 0.576006 64 8 0 1.904384 3.070032 -1.079108 65 6 0 3.458426 4.336117 0.671322 66 1 0 3.777051 4.774363 -0.277307 67 1 0 2.466034 4.714666 0.926774 68 1 0 4.172632 4.561170 1.462767 69 6 0 7.235380 -1.817588 0.235251 70 6 0 7.543848 0.367419 -0.755814 71 6 0 6.843850 1.118645 0.396341 72 6 0 6.440221 0.159828 1.529856 73 6 0 6.015187 -1.202403 0.961623 74 1 0 7.793580 -2.417553 0.963327 75 1 0 5.943110 1.605026 -0.001991 76 1 0 7.337260 -0.011283 2.136380 77 1 0 5.705941 -1.865817 1.777537 78 1 0 6.808519 0.064449 -1.510039 79 8 0 8.170496 -0.839667 -0.231378 80 8 0 8.511665 1.116169 -1.378735 81 1 0 8.907668 1.685254 -0.692075 82 8 0 7.754211 2.102044 0.878625 83 1 0 7.392390 2.439432 1.714109 84 8 0 5.498277 0.759952 2.396911 85 1 0 4.683507 0.937553 1.883038 86 6 0 6.840911 -2.770424 -0.916130 87 8 0 7.628504 -2.654436 -1.994524 88 8 0 5.932939 -3.566209 -0.847575 89 1 0 8.289118 -1.956372 -1.786232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1357874 0.0220206 0.0207490 Leave Link 202 at Sat Mar 29 13:13:56 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 7737.0337467596 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:13:56 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:13:59 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:13:59 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000001 -0.000136 -0.000049 Rot= 1.000000 -0.000062 -0.000005 -0.000003 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:14:01 2014, MaxMem= 1048576000 cpu: 15.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96974053597 DIIS: error= 6.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96974053597 IErMin= 1 ErrMin= 6.73D-05 ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 2.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=9.20D-04 OVMax= 8.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 E= -2856.96978684142 Delta-E= -0.000046305457 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96978684142 IErMin= 2 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-07 BMatP= 2.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-01 0.105D+01 Coeff: -0.539D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=1.35D-04 DE=-4.63D-05 OVMax= 2.02D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 1.00D+00 1.07D+00 E= -2856.96978678537 Delta-E= 0.000000056050 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96978684142 IErMin= 2 ErrMin= 1.19D-05 ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-07 BMatP= 5.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.645D+00 0.402D+00 Coeff: -0.473D-01 0.645D+00 0.402D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.13D-04 DE= 5.61D-08 OVMax= 1.90D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.03D-07 CP: 1.00D+00 1.09D+00 4.68D-01 E= -2856.96978750387 Delta-E= -0.000000718497 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978750387 IErMin= 4 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-08 BMatP= 5.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.220D+00 0.221D+00 0.577D+00 Coeff: -0.182D-01 0.220D+00 0.221D+00 0.577D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=3.82D-05 DE=-7.18D-07 OVMax= 5.87D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 1.09D+00 5.16D-01 7.14D-01 E= -2856.96978753873 Delta-E= -0.000000034863 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978753873 IErMin= 5 ErrMin= 3.80D-06 ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 5.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-02 0.665D-01 0.948D-01 0.369D+00 0.475D+00 Coeff: -0.607D-02 0.665D-01 0.948D-01 0.369D+00 0.475D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.37D-05 DE=-3.49D-08 OVMax= 1.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.07D-08 CP: 1.00D+00 1.09D+00 5.23D-01 7.80D-01 6.35D-01 E= -2856.96978754735 Delta-E= -0.000000008618 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96978754735 IErMin= 6 ErrMin= 5.75D-07 ErrMax= 5.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-10 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-03 0.197D-02 0.151D-01 0.939D-01 0.212D+00 0.678D+00 Coeff: -0.467D-03 0.197D-02 0.151D-01 0.939D-01 0.212D+00 0.678D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=3.18D-06 DE=-8.62D-09 OVMax= 4.24D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.09D+00 5.27D-01 7.97D-01 6.74D-01 CP: 7.17D-01 E= -2856.96978754733 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96978754735 IErMin= 7 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 4.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.534D-02-0.145D-03 0.198D-01 0.786D-01 0.397D+00 Coeff-Com: 0.509D+00 Coeff: 0.286D-03-0.534D-02-0.145D-03 0.198D-01 0.786D-01 0.397D+00 Coeff: 0.509D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.32D-06 DE= 2.55D-11 OVMax= 2.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.95D-09 CP: 1.00D+00 1.09D+00 5.27D-01 7.98D-01 6.87D-01 CP: 7.87D-01 6.31D-01 E= -2856.96978754760 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96978754760 IErMin= 8 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.356D-02-0.201D-02 0.130D-03 0.211D-01 0.158D+00 Coeff-Com: 0.307D+00 0.519D+00 Coeff: 0.231D-03-0.356D-02-0.201D-02 0.130D-03 0.211D-01 0.158D+00 Coeff: 0.307D+00 0.519D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=4.89D-07 DE=-2.69D-10 OVMax= 7.64D-07 SCF Done: E(RB3LYP) = -2856.96978755 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0086 KE= 2.832479041860D+03 PE=-2.216625855988D+04 EE= 8.739775983711D+03 Leave Link 502 at Sat Mar 29 13:16:39 2014, MaxMem= 1048576000 cpu: 1254.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:16:39 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 Sat Mar 29 13:16:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:17:34 2014, MaxMem= 1048576000 cpu: 436.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63874266D+00 5.59262889D-01-5.85974991D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008428 0.000001912 -0.000012856 2 6 0.000011511 0.000015181 -0.000000124 3 6 0.000019858 -0.000014945 0.000022103 4 6 0.000007197 -0.000018763 0.000028714 5 6 0.000018606 0.000014324 -0.000030907 6 1 -0.000006423 -0.000001969 -0.000016741 7 1 0.000013471 0.000023414 -0.000000315 8 1 -0.000018730 -0.000007107 -0.000015017 9 1 -0.000027514 -0.000012299 -0.000018612 10 8 0.000004546 0.000015386 0.000014258 11 8 -0.000006828 0.000022104 0.000020855 12 8 -0.000010554 0.000013886 0.000000852 13 1 0.000001442 -0.000018313 0.000000030 14 8 -0.000023021 -0.000006908 -0.000012425 15 1 0.000008451 -0.000008730 0.000001668 16 6 0.000043506 0.000019791 0.000011468 17 8 -0.000055766 -0.000051022 -0.000033930 18 8 -0.000006880 0.000004467 0.000009959 19 6 0.000044695 0.000032274 0.000046555 20 1 -0.000004791 -0.000001744 0.000008581 21 1 -0.000026121 0.000005171 -0.000015258 22 1 -0.000002338 0.000002221 0.000000034 23 6 0.000010489 0.000044206 -0.000009271 24 6 0.000070900 0.000009062 0.000067436 25 6 -0.000004962 -0.000062778 0.000004982 26 6 0.000024412 -0.000003642 -0.000010137 27 6 -0.000033957 -0.000027161 -0.000024010 28 1 0.000030640 -0.000012566 0.000019910 29 1 -0.000005883 0.000014555 -0.000005863 30 1 0.000017236 0.000025652 0.000022152 31 1 -0.000008446 0.000008263 0.000013583 32 1 -0.000000457 0.000013911 -0.000028552 33 8 -0.000051350 -0.000022655 -0.000026212 34 8 -0.000025441 0.000058879 0.000029537 35 8 0.000020961 -0.000003696 -0.000027531 36 1 -0.000021580 -0.000015915 0.000006051 37 8 -0.000049659 -0.000015253 -0.000015216 38 1 0.000029758 0.000024075 -0.000019299 39 6 0.000019275 0.000031594 0.000034504 40 8 -0.000009149 -0.000004836 -0.000015595 41 8 -0.000002540 -0.000021435 -0.000017845 42 6 -0.000005858 -0.000012027 0.000002800 43 1 -0.000008353 0.000003242 -0.000002294 44 1 0.000006708 0.000000272 -0.000008525 45 1 0.000002032 -0.000005638 0.000009569 46 6 0.000027888 -0.000028238 0.000057018 47 6 -0.000061861 0.000023920 0.000027272 48 6 0.000035962 0.000025731 0.000043186 49 6 0.000032152 0.000047499 -0.000059436 50 6 -0.000028434 -0.000037267 -0.000033944 51 1 -0.000006497 0.000014799 -0.000009928 52 1 0.000006428 -0.000013816 -0.000005460 53 1 -0.000012789 -0.000003463 0.000019156 54 1 0.000008531 0.000003098 0.000000561 55 1 0.000003184 -0.000017673 0.000005138 56 8 0.000012017 -0.000001059 -0.000040894 57 8 0.000001361 -0.000000291 -0.000042727 58 8 0.000004173 -0.000028170 -0.000004638 59 1 0.000003839 0.000003854 0.000007520 60 8 -0.000018985 -0.000048493 0.000033380 61 1 -0.000020031 0.000037217 -0.000015135 62 6 0.000004958 -0.000008917 0.000019995 63 8 0.000002186 0.000020235 -0.000030807 64 8 -0.000012958 0.000014125 -0.000005269 65 6 -0.000012772 -0.000022787 0.000015168 66 1 0.000013736 0.000003691 -0.000011060 67 1 -0.000009057 0.000003486 -0.000008433 68 1 0.000006016 0.000002477 0.000009055 69 6 -0.000008606 -0.000019540 0.000000461 70 6 -0.000030507 -0.000011033 0.000010943 71 6 0.000072173 0.000009919 -0.000058490 72 6 -0.000014207 0.000005399 0.000006901 73 6 0.000000855 0.000005242 0.000006930 74 1 0.000010539 0.000009899 0.000010281 75 1 -0.000011645 0.000001225 0.000009162 76 1 0.000010125 -0.000001479 0.000014248 77 1 -0.000012696 -0.000017115 -0.000005056 78 1 -0.000014370 0.000007057 0.000003612 79 8 0.000045016 -0.000009504 -0.000002810 80 8 0.000005894 -0.000007240 -0.000000629 81 1 0.000003828 0.000003104 0.000018848 82 8 -0.000053043 -0.000023229 0.000007847 83 1 0.000023951 0.000008816 -0.000018958 84 8 -0.000024879 -0.000015344 0.000014784 85 1 0.000009001 0.000009245 0.000004285 86 6 -0.000040760 0.000016590 -0.000002457 87 8 0.000008041 -0.000003335 0.000005583 88 8 0.000024562 -0.000024262 0.000012248 89 1 0.000020162 0.000011188 -0.000016519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072173 RMS 0.000022392 Leave Link 716 at Sat Mar 29 13:17:34 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056891 RMS 0.000015754 Search for a local minimum. Step number 51 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15754D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 51 DE= -2.26D-06 DEPred=-2.34D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.9095D-01 7.5960D-02 Trust test= 9.66D-01 RLast= 2.53D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 0 1 1 0 -1 0 -1 1 0 0 1 -1 -1 1 -1 1 1 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 1 ITU= 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00176 0.00197 0.00295 0.00393 0.00433 Eigenvalues --- 0.00510 0.00519 0.00582 0.00623 0.00633 Eigenvalues --- 0.00711 0.00724 0.00796 0.00845 0.00968 Eigenvalues --- 0.01114 0.01182 0.01278 0.01304 0.01335 Eigenvalues --- 0.01396 0.01406 0.01473 0.01507 0.01513 Eigenvalues --- 0.01563 0.01583 0.01625 0.01782 0.01858 Eigenvalues --- 0.02010 0.02057 0.02163 0.02206 0.02330 Eigenvalues --- 0.02383 0.02587 0.02941 0.03017 0.03135 Eigenvalues --- 0.03260 0.03512 0.03747 0.03833 0.03882 Eigenvalues --- 0.04230 0.04325 0.04426 0.04485 0.04543 Eigenvalues --- 0.04611 0.04625 0.04737 0.04790 0.04833 Eigenvalues --- 0.04899 0.04951 0.04981 0.05059 0.05122 Eigenvalues --- 0.05144 0.05261 0.05293 0.05400 0.05439 Eigenvalues --- 0.05564 0.05681 0.05767 0.05873 0.06040 Eigenvalues --- 0.06057 0.06122 0.06255 0.06272 0.06398 Eigenvalues --- 0.06626 0.06670 0.06723 0.06803 0.06868 Eigenvalues --- 0.07039 0.07051 0.07068 0.07242 0.07296 Eigenvalues --- 0.07365 0.07467 0.07737 0.07923 0.08191 Eigenvalues --- 0.08491 0.08702 0.08883 0.09067 0.09547 Eigenvalues --- 0.09834 0.09936 0.10064 0.10243 0.10244 Eigenvalues --- 0.10458 0.10680 0.10699 0.10726 0.10868 Eigenvalues --- 0.11593 0.11650 0.12444 0.12736 0.13388 Eigenvalues --- 0.14450 0.15350 0.15552 0.15827 0.15940 Eigenvalues --- 0.15959 0.15966 0.15988 0.16000 0.16002 Eigenvalues --- 0.16005 0.16020 0.16027 0.16052 0.16082 Eigenvalues --- 0.16117 0.16186 0.16282 0.16468 0.16543 Eigenvalues --- 0.16656 0.16831 0.16934 0.17180 0.17435 Eigenvalues --- 0.17660 0.17846 0.18506 0.18727 0.19000 Eigenvalues --- 0.19341 0.19792 0.20206 0.20400 0.20590 Eigenvalues --- 0.21105 0.21182 0.21869 0.22464 0.23120 Eigenvalues --- 0.23452 0.23580 0.23987 0.24502 0.24911 Eigenvalues --- 0.24942 0.25000 0.25037 0.25150 0.25244 Eigenvalues --- 0.25288 0.25600 0.25849 0.25924 0.26284 Eigenvalues --- 0.26444 0.26883 0.27110 0.27311 0.27512 Eigenvalues --- 0.27816 0.28093 0.28227 0.28375 0.28752 Eigenvalues --- 0.28978 0.29447 0.29920 0.30106 0.30200 Eigenvalues --- 0.30436 0.30523 0.30529 0.30555 0.30667 Eigenvalues --- 0.30704 0.30719 0.30827 0.30894 0.30940 Eigenvalues --- 0.30989 0.31064 0.31132 0.31140 0.31170 Eigenvalues --- 0.31273 0.31387 0.31448 0.31528 0.31626 Eigenvalues --- 0.31726 0.31781 0.31880 0.31934 0.31935 Eigenvalues --- 0.31946 0.31975 0.32223 0.32680 0.33032 Eigenvalues --- 0.33562 0.34268 0.35174 0.37647 0.38133 Eigenvalues --- 0.38424 0.38810 0.40551 0.40678 0.40861 Eigenvalues --- 0.40993 0.41144 0.41326 0.41560 0.41733 Eigenvalues --- 0.41890 0.42290 0.42508 0.42679 0.43230 Eigenvalues --- 0.43396 0.43923 0.44214 0.44646 0.44925 Eigenvalues --- 0.45143 0.46491 0.46614 0.48344 0.50911 Eigenvalues --- 0.51954 0.52192 0.52608 0.52906 0.53117 Eigenvalues --- 0.53244 0.53487 0.53566 0.53806 0.54003 Eigenvalues --- 0.54275 0.54397 0.54446 0.54882 0.55040 Eigenvalues --- 0.70412 0.77122 0.88025 0.89973 0.90115 Eigenvalues --- 0.90374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-2.80909433D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.51D-05 SmlDif= 1.00D-05 RMS Error= 0.4837439228D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.93869 0.16815 -0.09067 -0.01948 0.00331 Iteration 1 RMS(Cart)= 0.00247032 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 1.08D-02 DCOld= 1.00D+10 DXMaxT= 3.51D-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 0.00001 0.00000 0.00003 0.00002 2.53420 R2 2.58252 0.00001 0.00000 0.00001 0.00001 2.58253 R3 2.84825 0.00003 0.00002 0.00002 0.00003 2.84828 R4 2.90640 -0.00003 0.00004 -0.00011 -0.00008 2.90632 R5 2.07275 0.00003 -0.00002 0.00006 0.00004 2.07279 R6 2.69090 0.00003 0.00001 0.00006 0.00008 2.69098 R7 2.67814 0.00000 -0.00001 -0.00011 -0.00012 2.67802 R8 2.89875 -0.00002 -0.00001 -0.00009 -0.00009 2.89866 R9 2.07799 0.00001 -0.00001 0.00003 0.00002 2.07801 R10 2.66454 -0.00001 0.00001 -0.00002 -0.00002 2.66452 R11 2.83971 -0.00004 0.00001 -0.00007 -0.00006 2.83965 R12 2.07597 0.00002 -0.00001 0.00003 0.00002 2.07600 R13 2.71598 0.00002 0.00000 0.00003 0.00003 2.71600 R14 2.04946 0.00001 -0.00001 0.00002 0.00001 2.04947 R15 2.71311 -0.00002 0.00002 -0.00008 -0.00005 2.71305 R16 1.85005 0.00000 0.00000 -0.00001 -0.00002 1.85004 R17 1.83331 0.00000 0.00000 -0.00001 0.00000 1.83331 R18 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R19 2.28741 0.00001 -0.00001 0.00000 0.00000 2.28741 R20 2.72545 -0.00004 0.00001 -0.00010 -0.00009 2.72536 R21 2.06332 0.00001 -0.00001 0.00001 0.00000 2.06332 R22 2.06752 0.00003 0.00000 0.00005 0.00004 2.06757 R23 2.05935 0.00000 -0.00001 0.00001 -0.00001 2.05934 R24 2.91011 0.00002 0.00002 0.00012 0.00014 2.91025 R25 2.06988 0.00003 -0.00002 0.00007 0.00005 2.06993 R26 2.70056 0.00000 0.00001 0.00000 0.00000 2.70056 R27 2.87835 0.00001 0.00001 0.00000 0.00001 2.87836 R28 2.92244 -0.00003 0.00006 -0.00017 -0.00010 2.92233 R29 2.06481 0.00003 -0.00001 0.00006 0.00005 2.06486 R30 2.66735 0.00004 0.00000 0.00015 0.00015 2.66750 R31 2.68565 -0.00003 0.00001 -0.00011 -0.00010 2.68555 R32 2.89607 -0.00001 0.00000 -0.00003 -0.00003 2.89604 R33 2.07531 0.00001 -0.00002 0.00001 0.00000 2.07531 R34 2.68562 -0.00001 0.00001 -0.00002 -0.00001 2.68560 R35 2.95838 0.00001 -0.00001 -0.00004 -0.00005 2.95833 R36 2.06506 0.00002 -0.00001 0.00002 0.00001 2.06507 R37 2.70632 0.00004 0.00000 0.00007 0.00007 2.70639 R38 2.05459 0.00001 -0.00001 0.00005 0.00004 2.05462 R39 2.71534 0.00003 -0.00003 0.00006 0.00004 2.71537 R40 1.83467 -0.00002 -0.00001 -0.00004 -0.00004 1.83463 R41 1.84211 -0.00001 0.00000 -0.00003 -0.00003 1.84208 R42 2.52584 0.00001 0.00000 -0.00001 -0.00002 2.52582 R43 2.29296 0.00000 -0.00001 0.00001 0.00000 2.29296 R44 2.72243 0.00001 0.00000 0.00002 0.00002 2.72245 R45 2.06499 0.00001 -0.00001 0.00001 0.00001 2.06500 R46 2.05916 0.00001 -0.00001 0.00002 0.00001 2.05917 R47 2.06486 0.00001 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-3.04534 D86 -0.95424 -0.00002 0.00039 0.00018 0.00057 -0.95367 D87 1.07222 0.00001 0.00034 0.00041 0.00075 1.07297 D88 0.99714 0.00002 0.00000 0.00087 0.00087 0.99801 D89 3.10182 0.00001 -0.00003 0.00072 0.00070 3.10252 D90 -1.14839 0.00000 0.00001 0.00069 0.00070 -1.14769 D91 3.05684 0.00002 -0.00002 0.00092 0.00089 3.05774 D92 -1.12167 0.00000 -0.00005 0.00077 0.00073 -1.12094 D93 0.91131 0.00000 -0.00001 0.00074 0.00073 0.91204 D94 -1.13671 0.00002 -0.00009 0.00110 0.00102 -1.13569 D95 0.96797 0.00001 -0.00012 0.00096 0.00085 0.96881 D96 3.00095 0.00000 -0.00008 0.00093 0.00085 3.00180 D97 0.94597 -0.00002 -0.00044 0.00006 -0.00038 0.94560 D98 3.04669 0.00001 -0.00038 -0.00012 -0.00050 3.04619 D99 -1.17143 -0.00001 -0.00043 -0.00002 -0.00045 -1.17188 D100 -2.42815 0.00000 0.00011 -0.00057 -0.00047 -2.42862 D101 -0.38500 -0.00001 0.00009 -0.00068 -0.00059 -0.38558 D102 1.72332 -0.00001 0.00011 -0.00068 -0.00058 1.72274 D103 1.75629 0.00001 0.00011 -0.00029 -0.00017 1.75612 D104 -2.48373 0.00001 0.00010 -0.00039 -0.00029 -2.48403 D105 -0.37542 0.00001 0.00011 -0.00040 -0.00028 -0.37570 D106 -0.31045 0.00001 0.00009 -0.00037 -0.00028 -0.31073 D107 1.73270 0.00001 0.00008 -0.00048 -0.00040 1.73231 D108 -2.44217 0.00001 0.00010 -0.00048 -0.00039 -2.44255 D109 1.85863 -0.00002 0.00029 -0.00197 -0.00168 1.85695 D110 -0.29305 -0.00001 0.00030 -0.00191 -0.00161 -0.29466 D111 -2.37828 -0.00002 0.00032 -0.00207 -0.00176 -2.38004 D112 2.34478 0.00001 0.00015 -0.00040 -0.00025 2.34452 D113 -1.83671 0.00000 0.00014 -0.00041 -0.00027 -1.83698 D114 0.26044 0.00002 0.00015 -0.00031 -0.00016 0.26028 D115 3.11539 0.00001 -0.00001 0.00016 0.00015 3.11554 D116 0.01016 0.00000 -0.00003 0.00000 -0.00002 0.01014 D117 1.06096 0.00000 -0.00002 0.00021 0.00019 1.06115 D118 -3.13544 0.00000 -0.00001 0.00019 0.00018 -3.13526 D119 -1.04703 0.00000 -0.00001 0.00020 0.00019 -1.04684 D120 -2.79011 0.00000 0.00004 -0.00014 -0.00010 -2.79021 D121 1.40830 0.00002 0.00002 -0.00012 -0.00010 1.40820 D122 -0.70076 0.00001 0.00005 -0.00013 -0.00008 -0.70084 D123 1.41697 0.00000 0.00004 -0.00032 -0.00029 1.41669 D124 -0.66781 0.00001 0.00002 -0.00030 -0.00029 -0.66809 D125 -2.77686 0.00001 0.00004 -0.00031 -0.00027 -2.77713 D126 -0.75317 -0.00001 0.00005 -0.00030 -0.00025 -0.75343 D127 -2.83795 0.00001 0.00003 -0.00028 -0.00025 -2.83820 D128 1.33618 0.00000 0.00005 -0.00029 -0.00024 1.33594 D129 1.24985 -0.00001 0.00005 -0.00040 -0.00035 1.24950 D130 -0.80387 -0.00001 0.00004 -0.00048 -0.00044 -0.80431 D131 -2.85400 -0.00002 0.00003 -0.00053 -0.00050 -2.85449 D132 2.50793 0.00000 -0.00020 0.00026 0.00006 2.50799 D133 -0.68906 0.00001 -0.00007 0.00037 0.00030 -0.68876 D134 -1.72918 -0.00001 -0.00019 0.00009 -0.00009 -1.72927 D135 1.35701 0.00000 -0.00005 0.00020 0.00015 1.35716 D136 0.35191 0.00000 -0.00018 0.00023 0.00005 0.35196 D137 -2.84508 0.00001 -0.00004 0.00033 0.00030 -2.84478 D138 1.53633 0.00001 0.00019 -0.00035 -0.00016 1.53617 D139 -0.51927 0.00000 0.00019 -0.00033 -0.00014 -0.51941 D140 -2.64964 0.00002 0.00028 -0.00035 -0.00008 -2.64972 D141 -0.50579 0.00001 0.00015 -0.00049 -0.00035 -0.50613 D142 -2.56139 0.00000 0.00015 -0.00048 -0.00033 -2.56171 D143 1.59143 0.00001 0.00023 -0.00050 -0.00026 1.59117 D144 -2.63216 0.00000 0.00024 -0.00063 -0.00039 -2.63255 D145 1.59542 -0.00001 0.00024 -0.00061 -0.00037 1.59505 D146 -0.53495 0.00001 0.00033 -0.00063 -0.00031 -0.53525 D147 -0.60505 0.00001 -0.00012 0.00079 0.00066 -0.60439 D148 -2.70892 0.00001 -0.00015 0.00073 0.00058 -2.70834 D149 1.49502 0.00000 -0.00021 0.00083 0.00062 1.49564 D150 -2.48559 0.00000 0.00006 0.00018 0.00024 -2.48536 D151 -0.37231 -0.00001 0.00007 -0.00002 0.00005 -0.37227 D152 1.63926 0.00000 0.00011 0.00006 0.00017 1.63943 D153 1.00295 -0.00001 -0.00008 -0.00017 -0.00026 1.00269 D154 3.08940 0.00001 -0.00008 0.00005 -0.00003 3.08937 D155 -1.11682 0.00000 -0.00015 -0.00004 -0.00019 -1.11701 D156 3.04453 -0.00001 -0.00011 -0.00017 -0.00029 3.04425 D157 -1.15220 0.00001 -0.00011 0.00005 -0.00006 -1.15226 D158 0.92476 0.00000 -0.00019 -0.00004 -0.00022 0.92454 D159 -1.14182 -0.00002 -0.00010 -0.00022 -0.00032 -1.14214 D160 0.94463 0.00000 -0.00010 0.00000 -0.00009 0.94454 D161 3.02159 0.00000 -0.00017 -0.00008 -0.00026 3.02134 D162 1.08921 -0.00001 -0.00009 -0.00117 -0.00126 1.08795 D163 -3.07582 -0.00001 -0.00004 -0.00116 -0.00120 -3.07702 D164 -1.00486 0.00000 0.00000 -0.00121 -0.00121 -1.00606 D165 -2.50004 0.00002 0.00004 0.00056 0.00059 -2.49945 D166 -0.40927 0.00001 0.00002 0.00050 0.00052 -0.40875 D167 1.69053 0.00001 0.00001 0.00044 0.00044 1.69097 D168 1.68878 0.00001 0.00003 0.00024 0.00027 1.68906 D169 -2.50363 -0.00001 0.00001 0.00019 0.00020 -2.50343 D170 -0.40383 -0.00001 0.00001 0.00012 0.00012 -0.40371 D171 -0.42927 0.00003 0.00015 0.00034 0.00049 -0.42878 D172 1.66151 0.00002 0.00013 0.00029 0.00042 1.66192 D173 -2.52189 0.00002 0.00013 0.00022 0.00034 -2.52154 D174 2.40307 0.00001 -0.00066 0.00146 0.00080 2.40386 D175 0.28823 0.00000 -0.00076 0.00148 0.00072 0.28895 D176 -1.81312 0.00001 -0.00069 0.00153 0.00085 -1.81227 D177 2.72180 0.00002 0.00009 0.00134 0.00143 2.72323 D178 -1.48301 0.00001 0.00004 0.00133 0.00137 -1.48165 D179 0.64128 0.00001 0.00008 0.00136 0.00145 0.64273 D180 3.09994 0.00000 0.00007 0.00011 0.00018 3.10012 D181 0.01483 0.00000 -0.00007 -0.00001 -0.00007 0.01476 D182 -1.06079 -0.00002 -0.00024 -0.00171 -0.00195 -1.06274 D183 1.04625 -0.00002 -0.00024 -0.00172 -0.00196 1.04429 D184 3.13227 -0.00001 -0.00023 -0.00164 -0.00187 3.13040 D185 -2.58776 -0.00002 0.00005 -0.00032 -0.00027 -2.58802 D186 1.57535 -0.00001 0.00009 -0.00050 -0.00040 1.57495 D187 -0.50963 -0.00001 0.00009 -0.00040 -0.00032 -0.50994 D188 1.67502 -0.00001 0.00004 -0.00018 -0.00014 1.67488 D189 -0.44506 0.00000 0.00009 -0.00036 -0.00027 -0.44533 D190 -2.53004 0.00000 0.00008 -0.00026 -0.00019 -2.53022 D191 -0.53149 -0.00001 0.00004 -0.00029 -0.00025 -0.53174 D192 -2.65157 0.00000 0.00008 -0.00047 -0.00038 -2.65195 D193 1.54664 0.00000 0.00008 -0.00038 -0.00030 1.54635 D194 -0.67000 -0.00001 -0.00009 0.00027 0.00018 -0.66982 D195 -2.72075 0.00000 -0.00007 0.00034 0.00027 -2.72048 D196 1.56378 0.00002 -0.00011 0.00041 0.00030 1.56407 D197 2.45088 0.00000 0.00001 -0.00046 -0.00045 2.45043 D198 -0.71905 -0.00002 -0.00009 -0.00071 -0.00081 -0.71986 D199 -1.76384 0.00001 -0.00002 -0.00044 -0.00046 -1.76430 D200 1.34941 -0.00001 -0.00012 -0.00069 -0.00082 1.34859 D201 0.21525 -0.00001 0.00003 -0.00058 -0.00055 0.21470 D202 -2.95468 -0.00003 -0.00007 -0.00084 -0.00091 -2.95559 D203 1.60848 0.00000 0.00011 -0.00007 0.00005 1.60853 D204 -0.48905 0.00001 0.00010 -0.00007 0.00004 -0.48902 D205 -2.56234 0.00001 0.00012 -0.00001 0.00011 -2.56223 D206 -0.45639 -0.00001 0.00008 -0.00018 -0.00009 -0.45648 D207 -2.55393 -0.00001 0.00007 -0.00017 -0.00010 -2.55403 D208 1.65598 0.00000 0.00009 -0.00012 -0.00003 1.65594 D209 -2.56031 0.00001 0.00012 -0.00013 -0.00001 -2.56032 D210 1.62534 0.00001 0.00010 -0.00013 -0.00002 1.62532 D211 -0.44794 0.00001 0.00012 -0.00007 0.00005 -0.44789 D212 1.16695 0.00002 0.00002 0.00002 0.00005 1.16700 D213 -0.92216 0.00001 0.00002 0.00001 0.00003 -0.92213 D214 -2.96004 -0.00001 -0.00002 -0.00003 -0.00006 -2.96010 D215 0.58050 0.00000 0.00004 0.00020 0.00024 0.58074 D216 2.71425 -0.00001 0.00003 0.00011 0.00014 2.71439 D217 -1.53401 0.00001 0.00007 0.00023 0.00030 -1.53371 D218 -0.61497 -0.00001 -0.00010 -0.00001 -0.00010 -0.61507 D219 1.41273 -0.00001 -0.00012 -0.00008 -0.00020 1.41254 D220 -2.86311 0.00000 -0.00013 -0.00009 -0.00021 -2.86332 D221 1.47556 0.00000 -0.00011 0.00007 -0.00003 1.47552 D222 -2.77993 0.00000 -0.00013 0.00000 -0.00013 -2.78006 D223 -0.77258 0.00000 -0.00013 -0.00001 -0.00014 -0.77273 D224 -2.69647 0.00000 -0.00004 0.00006 0.00002 -2.69645 D225 -0.66877 0.00000 -0.00006 -0.00001 -0.00007 -0.66884 D226 1.33858 0.00000 -0.00006 -0.00003 -0.00009 1.33849 D227 -2.93476 0.00000 0.00031 0.00021 0.00052 -2.93425 D228 -0.81088 0.00000 0.00027 0.00023 0.00049 -0.81039 D229 1.29190 -0.00001 0.00034 0.00020 0.00054 1.29243 D230 -0.99905 -0.00002 0.00010 0.00002 0.00012 -0.99894 D231 1.08765 0.00000 0.00002 0.00019 0.00022 1.08787 D232 -3.11610 0.00000 0.00003 0.00007 0.00010 -3.11601 D233 -3.02516 -0.00002 0.00012 0.00008 0.00020 -3.02495 D234 -0.93845 0.00001 0.00005 0.00025 0.00030 -0.93815 D235 1.14098 0.00000 0.00006 0.00013 0.00018 1.14116 D236 1.21531 -0.00001 0.00011 0.00012 0.00023 1.21554 D237 -2.98117 0.00001 0.00004 0.00029 0.00033 -2.98084 D238 -0.90174 0.00001 0.00005 0.00017 0.00021 -0.90153 D239 1.11108 -0.00001 0.00014 -0.00046 -0.00032 1.11076 D240 -1.09817 0.00000 0.00011 -0.00047 -0.00036 -1.09853 D241 3.13010 0.00000 0.00012 -0.00044 -0.00033 3.12978 D242 -0.00902 -0.00001 -0.00008 -0.00009 -0.00017 -0.00918 D243 -3.12251 0.00001 0.00002 0.00017 0.00019 -3.12232 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.010779 0.001800 NO RMS Displacement 0.002471 0.001200 NO Predicted change in Energy=-5.798054D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:17:35 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.566641 0.109473 0.895422 2 6 0 -5.978061 0.237998 -0.866617 3 6 0 -6.606313 1.583924 -1.265488 4 6 0 -8.127617 1.469987 -1.105758 5 6 0 -8.467975 0.827074 0.209102 6 1 0 -6.389715 1.739952 -2.332230 7 1 0 -8.538522 2.488286 -1.138669 8 1 0 -9.449184 0.964748 0.650104 9 1 0 -6.380219 -0.537413 -1.530049 10 8 0 -6.284829 -0.115453 0.478283 11 8 0 -4.572030 0.190591 -1.037310 12 8 0 -6.162399 2.660292 -0.470202 13 1 0 -5.273117 2.908186 -0.796029 14 8 0 -8.592166 0.704993 -2.230328 15 1 0 -9.484093 0.384992 -2.022376 16 6 0 -7.900568 -0.483072 2.240475 17 8 0 -7.279928 -1.609682 2.641806 18 8 0 -8.706250 0.053232 2.967406 19 6 0 -6.694148 -2.558343 1.727017 20 1 0 -6.758418 -3.519243 2.241511 21 1 0 -7.262511 -2.612365 0.793679 22 1 0 -5.654073 -2.316520 1.509448 23 6 0 -2.456672 -0.475980 -0.158120 24 6 0 -0.902555 1.269962 -0.573914 25 6 0 -1.750620 2.066219 0.445013 26 6 0 -3.236872 1.924551 0.099195 27 6 0 -3.685187 0.424981 0.067120 28 1 0 -1.951517 -0.610696 0.804422 29 1 0 -1.470350 3.125364 0.369395 30 1 0 -3.822673 2.459190 0.850982 31 1 0 -4.169491 0.154662 1.002273 32 1 0 -0.653141 1.885602 -1.441509 33 8 0 -1.574744 0.143968 -1.096272 34 8 0 0.295208 0.905027 0.098245 35 8 0 -1.591529 1.593330 1.775713 36 1 0 -0.638897 1.601165 1.962706 37 8 0 -3.471297 2.562498 -1.161421 38 1 0 -3.599373 1.845774 -1.809584 39 6 0 -2.865804 -1.869717 -0.616525 40 8 0 -2.246505 -2.270163 -1.731257 41 8 0 -3.653466 -2.543070 0.014729 42 6 0 -2.583577 -3.598109 -2.176713 43 1 0 -3.651780 -3.664151 -2.397348 44 1 0 -1.992336 -3.758579 -3.077851 45 1 0 -2.328711 -4.332942 -1.409237 46 6 0 2.658858 0.878577 -0.442305 47 6 0 3.633483 -1.041794 0.548768 48 6 0 2.720071 -1.827859 -0.429443 49 6 0 1.296463 -1.268774 -0.377576 50 6 0 1.282336 0.257394 -0.720820 51 1 0 3.304042 0.645059 -1.300333 52 1 0 2.697761 -2.870615 -0.086403 53 1 0 0.674215 -1.795662 -1.110380 54 1 0 1.033384 0.400010 -1.773998 55 1 0 3.601673 -1.484626 1.546649 56 8 0 3.216930 0.308888 0.741451 57 8 0 4.941613 -1.076711 0.027004 58 8 0 3.169271 -1.747964 -1.769503 59 1 0 4.049693 -2.162012 -1.789347 60 8 0 0.812652 -1.508296 0.935971 61 1 0 0.345968 -0.696512 1.199787 62 6 0 2.596259 2.396085 -0.348676 63 8 0 3.434156 2.896244 0.574788 64 8 0 1.903283 3.069112 -1.080056 65 6 0 3.456746 4.335594 0.670566 66 1 0 3.776902 4.774242 -0.277379 67 1 0 2.463709 4.713606 0.924289 68 1 0 4.169442 4.560786 1.463341 69 6 0 7.236890 -1.816549 0.234853 70 6 0 7.544049 0.369912 -0.753273 71 6 0 6.842785 1.119053 0.399326 72 6 0 6.439240 0.158460 1.531394 73 6 0 6.015536 -1.203322 0.961056 74 1 0 7.795167 -2.416696 0.962710 75 1 0 5.941880 1.605242 0.001131 76 1 0 7.336112 -0.012837 2.138116 77 1 0 5.706217 -1.868071 1.775864 78 1 0 6.809386 0.067367 -1.508322 79 8 0 8.171448 -0.837219 -0.229986 80 8 0 8.511626 1.120333 -1.374614 81 1 0 8.906894 1.688724 -0.686971 82 8 0 7.752188 2.102562 0.883192 83 1 0 7.389993 2.438375 1.719140 84 8 0 5.496454 0.756738 2.398889 85 1 0 4.681902 0.934742 1.884818 86 6 0 6.844249 -2.768583 -0.917822 87 8 0 7.632185 -2.650262 -1.995756 88 8 0 5.937565 -3.565902 -0.850416 89 1 0 8.291695 -1.951434 -1.786489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1357889 0.0220172 0.0207478 Leave Link 202 at Sat Mar 29 13:17:35 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7736.8454939197 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:17:35 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= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:17:37 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:17:37 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000230 0.000181 -0.000127 Rot= 1.000000 0.000005 -0.000003 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:17:39 2014, MaxMem= 1048576000 cpu: 15.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96976591220 DIIS: error= 6.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96976591220 IErMin= 1 ErrMin= 6.64D-05 ErrMax= 6.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=4.74D-04 OVMax= 6.20D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.78D-06 CP: 1.00D+00 E= -2856.96978777359 Delta-E= -0.000021861391 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96978777359 IErMin= 2 ErrMin= 9.62D-06 ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.105D+01 Coeff: -0.510D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.37D-04 DE=-2.19D-05 OVMax= 2.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.07D+00 E= -2856.96978763484 Delta-E= 0.000000138760 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96978777359 IErMin= 2 ErrMin= 9.62D-06 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-07 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.669D+00 0.379D+00 Coeff: -0.484D-01 0.669D+00 0.379D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.70D-07 MaxDP=1.12D-04 DE= 1.39D-07 OVMax= 2.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.86D-07 CP: 1.00D+00 1.08D+00 4.26D-01 E= -2856.96978808900 Delta-E= -0.000000454165 Rises=F Damp=F DIIS: error= 5.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978808900 IErMin= 4 ErrMin= 5.65D-06 ErrMax= 5.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.227D+00 0.191D+00 0.600D+00 Coeff: -0.180D-01 0.227D+00 0.191D+00 0.600D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.77D-05 DE=-4.54D-07 OVMax= 4.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.09D+00 4.60D-01 7.03D-01 E= -2856.96978810097 Delta-E= -0.000000011969 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978810097 IErMin= 5 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-02 0.642D-01 0.765D-01 0.387D+00 0.478D+00 Coeff: -0.562D-02 0.642D-01 0.765D-01 0.387D+00 0.478D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.28D-08 MaxDP=8.24D-06 DE=-1.20D-08 OVMax= 1.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.10D-08 CP: 1.00D+00 1.09D+00 4.69D-01 7.89D-01 6.03D-01 E= -2856.96978810497 Delta-E= -0.000000004004 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96978810497 IErMin= 6 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-03 0.143D-02 0.112D-01 0.983D-01 0.195D+00 0.695D+00 Coeff: -0.396D-03 0.143D-02 0.112D-01 0.983D-01 0.195D+00 0.695D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=1.36D-06 DE=-4.00D-09 OVMax= 2.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.09D+00 4.71D-01 8.02D-01 6.37D-01 CP: 7.39D-01 E= -2856.96978810490 Delta-E= 0.000000000069 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96978810497 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.603D-02-0.112D-02 0.203D-01 0.696D-01 0.423D+00 Coeff-Com: 0.493D+00 Coeff: 0.341D-03-0.603D-02-0.112D-02 0.203D-01 0.696D-01 0.423D+00 Coeff: 0.493D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.72D-09 MaxDP=7.51D-07 DE= 6.91D-11 OVMax= 2.23D-06 SCF Done: E(RB3LYP) = -2856.96978810 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0086 KE= 2.832478763328D+03 PE=-2.216587652208D+04 EE= 8.739582476730D+03 Leave Link 502 at Sat Mar 29 13:19:58 2014, MaxMem= 1048576000 cpu: 1105.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:19:59 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:19:59 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:20:54 2014, MaxMem= 1048576000 cpu: 436.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63712060D+00 5.58560674D-01-5.83832347D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004566 -0.000010413 -0.000015836 2 6 0.000004611 0.000001232 -0.000001133 3 6 0.000026866 -0.000016834 0.000013413 4 6 -0.000000055 -0.000016362 0.000028213 5 6 0.000008261 0.000005910 -0.000012992 6 1 0.000002461 0.000004891 -0.000012635 7 1 -0.000000176 0.000011411 -0.000006056 8 1 -0.000008736 -0.000000960 -0.000004325 9 1 -0.000024606 -0.000007856 -0.000004972 10 8 -0.000009313 0.000026418 0.000011665 11 8 0.000027540 0.000020314 0.000026039 12 8 -0.000030593 0.000001988 -0.000003709 13 1 0.000015211 -0.000008313 -0.000001395 14 8 -0.000017881 0.000010709 -0.000013568 15 1 0.000007643 -0.000005602 0.000004011 16 6 0.000025436 0.000013961 -0.000001267 17 8 -0.000028314 -0.000030399 -0.000020301 18 8 -0.000006314 0.000007705 0.000010096 19 6 0.000012812 0.000018221 0.000029865 20 1 0.000000953 -0.000001145 0.000004197 21 1 -0.000008955 0.000001333 -0.000008066 22 1 0.000007894 -0.000002882 -0.000007556 23 6 -0.000008094 -0.000007486 0.000002869 24 6 0.000013986 0.000018731 0.000031165 25 6 0.000018738 -0.000034190 -0.000013014 26 6 0.000005757 -0.000013063 -0.000007602 27 6 -0.000007258 -0.000027204 -0.000040849 28 1 -0.000003954 -0.000006314 -0.000002714 29 1 0.000003905 0.000016674 0.000005667 30 1 -0.000001597 0.000028408 -0.000004141 31 1 0.000009270 0.000005389 0.000001826 32 1 0.000002336 0.000001716 -0.000011497 33 8 0.000003026 -0.000009382 -0.000016116 34 8 -0.000028786 0.000032105 0.000004072 35 8 -0.000005976 0.000015790 -0.000003673 36 1 0.000002279 0.000002655 -0.000003313 37 8 -0.000030648 -0.000005656 0.000015232 38 1 0.000029289 0.000007812 0.000007280 39 6 -0.000000585 0.000017286 0.000023780 40 8 0.000011053 -0.000000534 -0.000026974 41 8 -0.000017495 -0.000004667 0.000005209 42 6 -0.000003555 -0.000004326 0.000006307 43 1 -0.000005958 0.000000447 -0.000001401 44 1 0.000005132 0.000000643 -0.000005863 45 1 0.000000165 -0.000003728 0.000005486 46 6 0.000022351 -0.000001136 0.000024713 47 6 -0.000033367 -0.000003812 -0.000001891 48 6 0.000017324 0.000025482 0.000039639 49 6 -0.000012512 0.000006081 0.000008884 50 6 0.000007104 -0.000022313 -0.000021022 51 1 0.000000721 0.000003718 0.000000433 52 1 0.000000303 -0.000009505 -0.000001038 53 1 -0.000000963 -0.000014834 0.000000020 54 1 -0.000004979 0.000009045 0.000002296 55 1 -0.000004791 -0.000009178 0.000010375 56 8 0.000011260 -0.000021545 -0.000021481 57 8 -0.000005428 0.000001816 -0.000046916 58 8 0.000012716 -0.000008337 -0.000006510 59 1 0.000006149 -0.000001516 -0.000005183 60 8 -0.000000927 -0.000035093 0.000005197 61 1 -0.000009918 0.000031163 -0.000002224 62 6 0.000020016 0.000006879 0.000066149 63 8 -0.000009447 0.000007190 -0.000040336 64 8 -0.000009647 0.000013497 -0.000024527 65 6 -0.000010742 -0.000019184 0.000009949 66 1 0.000010801 0.000002314 -0.000006384 67 1 -0.000006355 0.000002596 -0.000006372 68 1 0.000004919 0.000001997 0.000003875 69 6 -0.000022012 -0.000007786 -0.000002246 70 6 -0.000010004 0.000007274 -0.000019639 71 6 0.000048104 0.000042122 -0.000035095 72 6 -0.000015010 0.000024946 0.000012143 73 6 0.000028507 -0.000001761 0.000017239 74 1 -0.000000100 0.000000410 0.000011525 75 1 -0.000008529 0.000000919 0.000010893 76 1 0.000005359 -0.000003406 0.000017454 77 1 -0.000005056 -0.000015987 -0.000006257 78 1 -0.000000763 -0.000006366 -0.000004075 79 8 0.000021978 -0.000026886 -0.000011494 80 8 -0.000006127 -0.000030665 -0.000032881 81 1 -0.000003227 0.000003651 0.000030376 82 8 -0.000066178 -0.000021988 0.000047374 83 1 0.000022562 0.000015471 -0.000013801 84 8 -0.000021006 -0.000027622 -0.000004393 85 1 0.000025559 0.000024594 -0.000009143 86 6 0.000015759 0.000013875 0.000002099 87 8 -0.000009409 0.000007220 0.000007792 88 8 -0.000006075 -0.000011538 0.000011774 89 1 0.000009874 -0.000006233 -0.000002715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066178 RMS 0.000016742 Leave Link 716 at Sat Mar 29 13:20:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068792 RMS 0.000011183 Search for a local minimum. Step number 52 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11183D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 51 52 DE= -5.57D-07 DEPred=-5.80D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 9.11D-03 DXMaxT set to 3.51D-01 ITU= 0 1 1 1 0 1 1 0 -1 0 -1 1 0 0 1 -1 -1 1 -1 1 ITU= 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 1 ITU= 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00175 0.00202 0.00285 0.00368 0.00418 Eigenvalues --- 0.00497 0.00517 0.00551 0.00608 0.00645 Eigenvalues --- 0.00679 0.00715 0.00802 0.00857 0.00963 Eigenvalues --- 0.01100 0.01158 0.01282 0.01308 0.01339 Eigenvalues --- 0.01381 0.01404 0.01474 0.01498 0.01544 Eigenvalues --- 0.01563 0.01592 0.01632 0.01826 0.01892 Eigenvalues --- 0.02014 0.02058 0.02164 0.02206 0.02329 Eigenvalues --- 0.02351 0.02571 0.02955 0.03124 0.03150 Eigenvalues --- 0.03266 0.03604 0.03772 0.03855 0.03888 Eigenvalues --- 0.04221 0.04327 0.04433 0.04489 0.04572 Eigenvalues --- 0.04616 0.04677 0.04745 0.04789 0.04855 Eigenvalues --- 0.04895 0.04978 0.05005 0.05063 0.05121 Eigenvalues --- 0.05216 0.05264 0.05334 0.05401 0.05463 Eigenvalues --- 0.05563 0.05717 0.05766 0.05880 0.06044 Eigenvalues --- 0.06086 0.06125 0.06251 0.06270 0.06404 Eigenvalues --- 0.06653 0.06684 0.06718 0.06823 0.06879 Eigenvalues --- 0.07039 0.07051 0.07073 0.07238 0.07317 Eigenvalues --- 0.07408 0.07469 0.07729 0.07950 0.08184 Eigenvalues --- 0.08552 0.08783 0.08861 0.09038 0.09607 Eigenvalues --- 0.09831 0.09960 0.10063 0.10243 0.10244 Eigenvalues --- 0.10470 0.10675 0.10699 0.10724 0.10890 Eigenvalues --- 0.11628 0.11772 0.12423 0.12742 0.13384 Eigenvalues --- 0.14527 0.15293 0.15612 0.15805 0.15943 Eigenvalues --- 0.15962 0.15985 0.15988 0.16000 0.16002 Eigenvalues --- 0.16009 0.16021 0.16027 0.16054 0.16104 Eigenvalues --- 0.16120 0.16201 0.16278 0.16472 0.16620 Eigenvalues --- 0.16670 0.16848 0.16931 0.17189 0.17300 Eigenvalues --- 0.17624 0.17840 0.18503 0.18659 0.19109 Eigenvalues --- 0.19466 0.19764 0.20336 0.20412 0.20641 Eigenvalues --- 0.21072 0.21230 0.21979 0.22494 0.23077 Eigenvalues --- 0.23497 0.23727 0.23992 0.24489 0.24897 Eigenvalues --- 0.24951 0.24988 0.25032 0.25150 0.25229 Eigenvalues --- 0.25300 0.25677 0.25855 0.25914 0.26346 Eigenvalues --- 0.26622 0.26884 0.27276 0.27370 0.27665 Eigenvalues --- 0.27957 0.28068 0.28226 0.28398 0.28943 Eigenvalues --- 0.29009 0.29423 0.29914 0.30119 0.30281 Eigenvalues --- 0.30484 0.30525 0.30542 0.30615 0.30686 Eigenvalues --- 0.30711 0.30815 0.30848 0.30895 0.30942 Eigenvalues --- 0.31034 0.31100 0.31134 0.31142 0.31207 Eigenvalues --- 0.31251 0.31401 0.31463 0.31593 0.31707 Eigenvalues --- 0.31779 0.31851 0.31932 0.31934 0.31945 Eigenvalues --- 0.31963 0.32015 0.32248 0.32677 0.33471 Eigenvalues --- 0.33565 0.34377 0.34695 0.37661 0.38049 Eigenvalues --- 0.38452 0.38930 0.40474 0.40681 0.40821 Eigenvalues --- 0.40988 0.41012 0.41290 0.41536 0.41736 Eigenvalues --- 0.41851 0.42336 0.42557 0.42809 0.43378 Eigenvalues --- 0.43539 0.44011 0.44210 0.44662 0.44956 Eigenvalues --- 0.45343 0.46542 0.46598 0.48328 0.51040 Eigenvalues --- 0.52077 0.52141 0.52559 0.52880 0.53180 Eigenvalues --- 0.53348 0.53496 0.53550 0.53809 0.53897 Eigenvalues --- 0.54206 0.54433 0.54629 0.54966 0.55050 Eigenvalues --- 0.70046 0.77165 0.88046 0.89979 0.90123 Eigenvalues --- 0.90370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.39481306D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.02D-05 SmlDif= 1.00D-05 RMS Error= 0.3600276207D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.07835 0.00270 -0.10115 0.01756 0.00255 Iteration 1 RMS(Cart)= 0.00151225 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 6.34D-03 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00000 0.00000 0.00001 2.53420 R2 2.58253 -0.00001 0.00000 -0.00002 -0.00002 2.58251 R3 2.84828 0.00001 -0.00001 0.00001 0.00000 2.84828 R4 2.90632 -0.00002 -0.00001 -0.00008 -0.00009 2.90623 R5 2.07279 0.00002 0.00001 0.00005 0.00005 2.07285 R6 2.69098 0.00000 0.00002 0.00004 0.00006 2.69104 R7 2.67802 0.00003 -0.00002 -0.00005 -0.00007 2.67795 R8 2.89866 0.00001 -0.00001 0.00003 0.00002 2.89868 R9 2.07801 0.00001 0.00000 0.00003 0.00003 2.07804 R10 2.66452 -0.00001 -0.00001 -0.00004 -0.00005 2.66447 R11 2.83965 -0.00002 0.00000 -0.00004 -0.00004 2.83961 R12 2.07600 0.00001 0.00000 0.00003 0.00003 2.07603 R13 2.71600 0.00001 0.00000 0.00002 0.00002 2.71603 R14 2.04947 0.00001 0.00000 0.00002 0.00002 2.04949 R15 2.71305 -0.00002 0.00000 -0.00007 -0.00008 2.71298 R16 1.85004 0.00001 -0.00001 0.00002 0.00001 1.85005 R17 1.83331 0.00000 0.00000 -0.00001 -0.00001 1.83330 R18 2.54623 0.00001 0.00001 0.00002 0.00002 2.54626 R19 2.28741 0.00001 0.00000 0.00001 0.00001 2.28742 R20 2.72536 -0.00001 -0.00002 -0.00006 -0.00008 2.72528 R21 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R22 2.06757 0.00001 0.00000 0.00003 0.00004 2.06760 R23 2.05934 0.00001 0.00000 0.00002 0.00002 2.05936 R24 2.91025 -0.00002 0.00002 0.00000 0.00002 2.91027 R25 2.06993 0.00000 0.00001 -0.00003 -0.00002 2.06992 R26 2.70056 0.00000 -0.00002 0.00003 0.00001 2.70057 R27 2.87836 0.00000 -0.00001 -0.00002 -0.00003 2.87833 R28 2.92233 -0.00001 -0.00003 0.00003 0.00000 2.92233 R29 2.06486 0.00001 0.00000 0.00003 0.00003 2.06489 R30 2.66750 0.00002 0.00002 0.00010 0.00013 2.66763 R31 2.68555 -0.00002 -0.00003 -0.00007 -0.00009 2.68545 R32 2.89604 0.00001 0.00000 0.00006 0.00006 2.89609 R33 2.07531 0.00002 0.00000 0.00003 0.00003 2.07534 R34 2.68560 -0.00001 -0.00001 -0.00001 -0.00002 2.68559 R35 2.95833 0.00003 0.00000 0.00006 0.00006 2.95839 R36 2.06507 0.00001 0.00000 0.00002 0.00002 2.06509 R37 2.70639 -0.00002 0.00001 -0.00002 -0.00001 2.70638 R38 2.05462 0.00000 0.00000 -0.00001 -0.00001 2.05462 R39 2.71537 0.00002 0.00000 0.00005 0.00005 2.71542 R40 1.83463 0.00000 -0.00001 -0.00001 -0.00002 1.83461 R41 1.84208 -0.00002 -0.00001 -0.00006 -0.00006 1.84202 R42 2.52582 0.00003 -0.00001 0.00003 0.00002 2.52584 R43 2.29296 0.00002 0.00001 0.00002 0.00002 2.29298 R44 2.72245 0.00001 0.00000 0.00001 0.00002 2.72246 R45 2.06500 0.00001 0.00000 0.00001 0.00001 2.06501 R46 2.05917 0.00001 0.00000 0.00002 0.00002 2.05918 R47 2.06487 0.00001 0.00000 0.00001 0.00001 2.06488 R48 2.90198 0.00002 0.00000 0.00008 0.00008 2.90206 R49 2.07613 0.00000 0.00001 -0.00001 0.00000 2.07613 R50 2.69726 -0.00002 -0.00003 -0.00005 -0.00008 2.69718 R51 2.87556 0.00002 0.00000 0.00004 0.00004 2.87560 R52 2.93311 -0.00004 0.00003 -0.00015 -0.00012 2.93299 R53 2.06394 0.00001 -0.00001 0.00002 0.00001 2.06395 R54 2.69575 -0.00001 -0.00001 -0.00005 -0.00006 2.69569 R55 2.66221 0.00002 0.00004 0.00009 0.00013 2.66234 R56 2.89192 0.00002 -0.00003 0.00005 0.00002 2.89193 R57 2.07484 0.00001 0.00001 0.00002 0.00002 2.07486 R58 2.67510 0.00002 -0.00003 0.00002 -0.00001 2.67509 R59 2.95620 0.00002 -0.00006 -0.00001 -0.00006 2.95614 R60 2.07165 0.00001 0.00001 -0.00001 0.00000 2.07164 R61 2.68371 0.00001 0.00003 0.00010 0.00013 2.68384 R62 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 R63 2.70025 0.00001 0.00000 0.00006 0.00006 2.70031 R64 1.83894 0.00001 0.00000 0.00001 0.00001 1.83895 R65 1.83837 0.00003 0.00000 0.00003 0.00003 1.83840 R66 2.53886 -0.00003 0.00002 -0.00003 -0.00001 2.53885 R67 2.28969 0.00003 0.00000 0.00001 0.00001 2.28970 R68 2.72633 -0.00001 0.00000 -0.00002 -0.00001 2.72631 R69 2.06449 0.00001 0.00001 0.00003 0.00003 2.06452 R70 2.06438 0.00001 0.00000 0.00000 0.00000 2.06438 R71 2.05897 0.00001 0.00000 0.00001 0.00002 2.05899 R72 2.92458 -0.00001 0.00003 -0.00002 0.00001 2.92459 R73 2.07149 0.00001 0.00000 0.00000 0.00000 2.07150 R74 2.70473 0.00000 0.00000 0.00003 0.00003 2.70476 R75 2.92095 -0.00002 0.00000 -0.00004 -0.00004 2.92091 R76 2.91623 0.00004 -0.00003 -0.00002 -0.00006 2.91617 R77 2.07127 0.00001 0.00000 0.00001 0.00002 2.07128 R78 2.75448 0.00002 -0.00003 -0.00003 -0.00006 2.75442 R79 2.59478 -0.00002 0.00001 0.00001 0.00002 2.59480 R80 2.90746 0.00002 -0.00001 0.00007 0.00007 2.90752 R81 2.07575 0.00000 0.00000 0.00001 0.00001 2.07576 R82 2.69140 -0.00002 0.00003 -0.00002 0.00001 2.69142 R83 2.90260 0.00002 0.00001 0.00005 0.00006 2.90266 R84 2.07167 0.00001 0.00000 0.00001 0.00001 2.07168 R85 2.67203 -0.00001 0.00001 0.00004 0.00006 2.67208 R86 2.07137 0.00001 0.00000 0.00001 0.00001 2.07138 R87 1.84397 0.00002 -0.00001 0.00003 0.00001 1.84398 R88 1.83485 -0.00001 0.00000 -0.00003 -0.00003 1.83482 R89 1.85101 -0.00001 0.00000 -0.00002 -0.00002 1.85099 R90 2.53307 0.00000 0.00002 0.00002 0.00004 2.53311 R91 2.28519 0.00001 -0.00001 -0.00001 -0.00002 2.28517 R92 1.85839 0.00000 0.00000 0.00000 0.00001 1.85839 A1 2.16792 0.00000 0.00000 -0.00002 -0.00002 2.16790 A2 2.11551 0.00000 -0.00001 -0.00002 -0.00004 2.11547 A3 1.99927 0.00000 0.00002 0.00005 0.00006 1.99934 A4 1.88812 0.00000 0.00000 -0.00006 -0.00006 1.88806 A5 1.95429 0.00000 -0.00001 -0.00001 -0.00003 1.95426 A6 1.98595 0.00000 0.00001 -0.00006 -0.00005 1.98590 A7 1.89314 -0.00001 0.00001 -0.00008 -0.00007 1.89307 A8 1.84135 0.00000 0.00001 0.00014 0.00015 1.84150 A9 1.89567 0.00001 -0.00001 0.00007 0.00006 1.89573 A10 1.88928 0.00000 0.00001 0.00007 0.00008 1.88936 A11 1.87057 0.00000 -0.00001 -0.00002 -0.00003 1.87054 A12 1.97488 0.00000 -0.00001 -0.00004 -0.00005 1.97483 A13 1.88274 0.00000 -0.00001 -0.00002 -0.00002 1.88272 A14 1.88622 -0.00001 0.00001 0.00003 0.00004 1.88626 A15 1.95717 0.00000 0.00000 -0.00002 -0.00001 1.95715 A16 1.92574 0.00000 0.00001 0.00011 0.00013 1.92587 A17 1.87443 0.00000 0.00000 -0.00006 -0.00005 1.87438 A18 1.85316 0.00000 0.00000 0.00005 0.00005 1.85321 A19 1.91567 0.00000 0.00000 0.00000 0.00000 1.91567 A20 1.96461 0.00000 -0.00002 -0.00005 -0.00007 1.96454 A21 1.92734 0.00000 0.00000 -0.00005 -0.00005 1.92728 A22 2.12295 0.00000 0.00001 0.00005 0.00006 2.12301 A23 2.05772 0.00000 0.00001 0.00003 0.00004 2.05776 A24 2.10182 0.00000 -0.00002 -0.00008 -0.00009 2.10173 A25 2.03698 0.00000 -0.00003 -0.00009 -0.00012 2.03687 A26 2.11151 0.00004 0.00000 0.00011 0.00012 2.11163 A27 1.86665 -0.00001 -0.00001 -0.00011 -0.00012 1.86653 A28 1.88074 0.00000 0.00000 -0.00001 -0.00001 1.88074 A29 2.08571 0.00002 0.00002 0.00006 0.00007 2.08579 A30 2.10506 0.00000 0.00001 0.00000 0.00000 2.10506 A31 2.09229 -0.00001 -0.00002 -0.00005 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-1.14210 D160 0.94454 0.00000 0.00014 0.00010 0.00024 0.94478 D161 3.02134 0.00000 0.00017 -0.00007 0.00010 3.02144 D162 1.08795 0.00000 -0.00030 -0.00081 -0.00112 1.08683 D163 -3.07702 0.00000 -0.00036 -0.00077 -0.00113 -3.07815 D164 -1.00606 0.00000 -0.00035 -0.00074 -0.00108 -1.00715 D165 -2.49945 0.00000 -0.00010 0.00008 -0.00002 -2.49947 D166 -0.40875 0.00000 -0.00005 0.00004 0.00000 -0.40875 D167 1.69097 0.00001 -0.00008 0.00012 0.00003 1.69100 D168 1.68906 0.00000 -0.00017 -0.00004 -0.00021 1.68885 D169 -2.50343 0.00000 -0.00011 -0.00008 -0.00019 -2.50362 D170 -0.40371 0.00000 -0.00015 0.00000 -0.00015 -0.40386 D171 -0.42878 0.00000 -0.00022 0.00011 -0.00010 -0.42888 D172 1.66192 0.00001 -0.00016 0.00008 -0.00008 1.66184 D173 -2.52154 0.00001 -0.00020 0.00015 -0.00005 -2.52159 D174 2.40386 0.00000 0.00049 -0.00102 -0.00054 2.40333 D175 0.28895 0.00000 0.00056 -0.00110 -0.00055 0.28840 D176 -1.81227 0.00000 0.00053 -0.00109 -0.00056 -1.81284 D177 2.72323 -0.00003 0.00027 0.00027 0.00054 2.72377 D178 -1.48165 -0.00001 0.00027 0.00022 0.00049 -1.48116 D179 0.64273 -0.00002 0.00028 0.00039 0.00067 0.64340 D180 3.10012 0.00000 0.00002 0.00008 0.00010 3.10021 D181 0.01476 0.00000 0.00003 0.00013 0.00016 0.01492 D182 -1.06274 -0.00001 -0.00039 -0.00167 -0.00206 -1.06480 D183 1.04429 -0.00001 -0.00039 -0.00168 -0.00207 1.04221 D184 3.13040 -0.00001 -0.00037 -0.00160 -0.00197 3.12843 D185 -2.58802 -0.00001 -0.00005 -0.00068 -0.00073 -2.58875 D186 1.57495 0.00001 -0.00010 -0.00067 -0.00077 1.57418 D187 -0.50994 -0.00001 -0.00006 -0.00077 -0.00083 -0.51077 D188 1.67488 -0.00001 -0.00005 -0.00068 -0.00073 1.67415 D189 -0.44533 0.00000 -0.00010 -0.00067 -0.00077 -0.44610 D190 -2.53022 -0.00001 -0.00007 -0.00076 -0.00083 -2.53105 D191 -0.53174 -0.00001 -0.00005 -0.00072 -0.00077 -0.53251 D192 -2.65195 0.00000 -0.00010 -0.00071 -0.00081 -2.65276 D193 1.54635 -0.00001 -0.00006 -0.00080 -0.00087 1.54548 D194 -0.66982 0.00000 0.00008 0.00056 0.00065 -0.66917 D195 -2.72048 0.00000 0.00008 0.00061 0.00068 -2.71980 D196 1.56407 0.00000 0.00008 0.00055 0.00063 1.56470 D197 2.45043 0.00000 -0.00007 -0.00035 -0.00042 2.45001 D198 -0.71986 0.00000 -0.00002 -0.00025 -0.00026 -0.72013 D199 -1.76430 0.00000 -0.00007 -0.00043 -0.00050 -1.76480 D200 1.34859 0.00000 -0.00002 -0.00033 -0.00034 1.34825 D201 0.21470 0.00000 -0.00007 -0.00037 -0.00044 0.21426 D202 -2.95559 0.00000 -0.00002 -0.00027 -0.00029 -2.95588 D203 1.60853 0.00000 -0.00018 -0.00049 -0.00066 1.60787 D204 -0.48902 0.00001 -0.00020 -0.00038 -0.00057 -0.48959 D205 -2.56223 -0.00001 -0.00018 -0.00041 -0.00060 -2.56283 D206 -0.45648 0.00000 -0.00016 -0.00057 -0.00072 -0.45721 D207 -2.55403 0.00000 -0.00018 -0.00046 -0.00063 -2.55466 D208 1.65594 -0.00001 -0.00016 -0.00049 -0.00066 1.65529 D209 -2.56032 0.00000 -0.00020 -0.00047 -0.00066 -2.56098 D210 1.62532 0.00001 -0.00022 -0.00036 -0.00058 1.62475 D211 -0.44789 0.00000 -0.00020 -0.00039 -0.00060 -0.44849 D212 1.16700 0.00000 0.00006 0.00010 0.00016 1.16716 D213 -0.92213 0.00000 0.00008 0.00006 0.00015 -0.92198 D214 -2.96010 0.00000 0.00010 0.00000 0.00010 -2.95999 D215 0.58074 0.00000 -0.00003 -0.00001 -0.00004 0.58070 D216 2.71439 0.00000 -0.00004 -0.00001 -0.00006 2.71433 D217 -1.53371 -0.00001 -0.00005 0.00007 0.00002 -1.53370 D218 -0.61507 0.00001 0.00011 0.00043 0.00054 -0.61453 D219 1.41254 0.00001 0.00009 0.00041 0.00050 1.41304 D220 -2.86332 0.00001 0.00008 0.00045 0.00053 -2.86279 D221 1.47552 0.00000 0.00013 0.00040 0.00053 1.47606 D222 -2.78006 0.00000 0.00012 0.00038 0.00050 -2.77956 D223 -0.77273 0.00000 0.00011 0.00041 0.00052 -0.77221 D224 -2.69645 -0.00001 0.00014 0.00038 0.00052 -2.69593 D225 -0.66884 -0.00002 0.00013 0.00035 0.00048 -0.66836 D226 1.33849 -0.00001 0.00012 0.00039 0.00051 1.33899 D227 -2.93425 0.00000 -0.00006 -0.00091 -0.00097 -2.93522 D228 -0.81039 0.00000 -0.00007 -0.00088 -0.00094 -0.81133 D229 1.29243 -0.00001 -0.00005 -0.00097 -0.00102 1.29141 D230 -0.99894 -0.00001 -0.00001 0.00019 0.00018 -0.99876 D231 1.08787 0.00000 0.00000 0.00018 0.00018 1.08805 D232 -3.11601 0.00000 -0.00003 0.00013 0.00010 -3.11590 D233 -3.02495 -0.00002 0.00000 0.00018 0.00019 -3.02477 D234 -0.93815 0.00000 0.00002 0.00016 0.00019 -0.93796 D235 1.14116 -0.00001 -0.00001 0.00011 0.00011 1.14127 D236 1.21554 -0.00002 0.00001 0.00019 0.00020 1.21574 D237 -2.98084 -0.00001 0.00002 0.00017 0.00020 -2.98064 D238 -0.90153 -0.00001 -0.00001 0.00013 0.00012 -0.90141 D239 1.11076 -0.00002 -0.00006 -0.00083 -0.00089 1.10987 D240 -1.09853 -0.00002 -0.00008 -0.00076 -0.00084 -1.09936 D241 3.12978 -0.00002 -0.00008 -0.00075 -0.00083 3.12895 D242 -0.00918 0.00001 0.00003 0.00028 0.00031 -0.00887 D243 -3.12232 0.00001 -0.00002 0.00018 0.00016 -3.12217 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006339 0.001800 NO RMS Displacement 0.001512 0.001200 NO Predicted change in Energy=-3.231976D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:20:54 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 -7.566037 0.108103 0.896180 2 6 0 -5.977780 0.237577 -0.865984 3 6 0 -6.606968 1.582908 -1.265194 4 6 0 -8.128174 1.468212 -1.104978 5 6 0 -8.467965 0.824923 0.209820 6 1 0 -6.390781 1.738604 -2.332086 7 1 0 -8.539534 2.486353 -1.137619 8 1 0 -9.449413 0.961563 0.650636 9 1 0 -6.379801 -0.538350 -1.528944 10 8 0 -6.283965 -0.115510 0.479178 11 8 0 -4.571807 0.191033 -1.037107 12 8 0 -6.163365 2.659827 -0.470530 13 1 0 -5.274056 2.907551 -0.796430 14 8 0 -8.592805 0.703221 -2.229532 15 1 0 -9.484241 0.382223 -2.021029 16 6 0 -7.899659 -0.484955 2.241087 17 8 0 -7.278988 -1.611735 2.641929 18 8 0 -8.705372 0.050932 2.968299 19 6 0 -6.691749 -2.559312 1.727017 20 1 0 -6.755064 -3.520468 2.241155 21 1 0 -7.259772 -2.613680 0.793471 22 1 0 -5.651871 -2.316259 1.509825 23 6 0 -2.455999 -0.474648 -0.158731 24 6 0 -0.902253 1.271615 -0.574740 25 6 0 -1.750432 2.067978 0.444008 26 6 0 -3.236768 1.925771 0.098636 27 6 0 -3.684662 0.426035 0.066896 28 1 0 -1.950555 -0.609432 0.803639 29 1 0 -1.470504 3.127197 0.367946 30 1 0 -3.822420 2.460426 0.850540 31 1 0 -4.168431 0.155711 1.002320 32 1 0 -0.652829 1.887104 -1.442461 33 8 0 -1.574459 0.145545 -1.097093 34 8 0 0.295439 0.906740 0.097473 35 8 0 -1.590987 1.595775 1.774900 36 1 0 -0.638366 1.604158 1.961878 37 8 0 -3.472071 2.563740 -1.161798 38 1 0 -3.598481 1.847138 -1.810371 39 6 0 -2.865184 -1.868356 -0.617119 40 8 0 -2.246631 -2.268515 -1.732381 41 8 0 -3.652328 -2.541941 0.014556 42 6 0 -2.583915 -3.596409 -2.177866 43 1 0 -3.652238 -3.662417 -2.397959 44 1 0 -1.993133 -3.756707 -3.079346 45 1 0 -2.328637 -4.331361 -1.410633 46 6 0 2.659240 0.879298 -0.442658 47 6 0 3.632770 -1.041646 0.548647 48 6 0 2.719233 -1.827267 -0.429706 49 6 0 1.295882 -1.267473 -0.378122 50 6 0 1.282470 0.258660 -0.721400 51 1 0 3.304405 0.645717 -1.300685 52 1 0 2.696342 -2.870012 -0.086634 53 1 0 0.673401 -1.794176 -1.110859 54 1 0 1.033733 0.401414 -1.774612 55 1 0 3.600490 -1.484401 1.546552 56 8 0 3.217038 0.309300 0.741027 57 8 0 4.941032 -1.077491 0.027087 58 8 0 3.168837 -1.747631 -1.769641 59 1 0 4.049503 -2.161188 -1.789074 60 8 0 0.811806 -1.506701 0.935454 61 1 0 0.345922 -0.694440 1.199273 62 6 0 2.597040 2.396833 -0.348874 63 8 0 3.434718 2.896694 0.574942 64 8 0 1.904565 3.070137 -1.080482 65 6 0 3.457548 4.336018 0.670937 66 1 0 3.780124 4.774631 -0.276224 67 1 0 2.464047 4.714374 0.922315 68 1 0 4.168492 4.560901 1.465384 69 6 0 7.236173 -1.817600 0.235907 70 6 0 7.542946 0.368468 -0.753071 71 6 0 6.842324 1.118060 0.399585 72 6 0 6.438447 0.157741 1.531814 73 6 0 6.014632 -1.204079 0.961558 74 1 0 7.794490 -2.417065 0.964298 75 1 0 5.941551 1.604670 0.001586 76 1 0 7.335192 -0.013631 2.138714 77 1 0 5.704940 -1.868752 1.776295 78 1 0 6.807867 0.065693 -1.507634 79 8 0 8.170582 -0.838434 -0.229624 80 8 0 8.510255 1.118628 -1.375167 81 1 0 8.905842 1.687256 -0.687892 82 8 0 7.752346 2.101155 0.883148 83 1 0 7.390235 2.437998 1.718696 84 8 0 5.495614 0.756309 2.399105 85 1 0 4.681457 0.935085 1.884700 86 6 0 6.843736 -2.770608 -0.916003 87 8 0 7.631330 -2.652666 -1.994255 88 8 0 5.937362 -3.568194 -0.847784 89 1 0 8.290757 -1.953570 -1.785604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1357631 0.0220198 0.0207498 Leave Link 202 at Sat Mar 29 13:20:54 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7736.9352807559 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:20:54 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:20:57 2014, MaxMem= 1048576000 cpu: 20.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:20:57 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000032 -0.000126 0.000081 Rot= 1.000000 0.000010 0.000000 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:20:59 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= -2856.96978026640 DIIS: error= 4.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96978026640 IErMin= 1 ErrMin= 4.43D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 4.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=2.98D-04 OVMax= 2.99D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.31D-06 CP: 1.00D+00 E= -2856.96978838974 Delta-E= -0.000008123348 Rises=F Damp=F DIIS: error= 4.80D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96978838974 IErMin= 2 ErrMin= 4.80D-06 ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 4.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.106D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.01D-07 MaxDP=5.21D-05 DE=-8.12D-06 OVMax= 6.95D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.52D-07 CP: 1.00D+00 1.07D+00 E= -2856.96978839604 Delta-E= -0.000000006297 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96978839604 IErMin= 2 ErrMin= 4.80D-06 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 8.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.640D+00 0.408D+00 Coeff: -0.481D-01 0.640D+00 0.408D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=4.10D-05 DE=-6.30D-09 OVMax= 6.34D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.08D+00 5.18D-01 E= -2856.96978850551 Delta-E= -0.000000109463 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978850551 IErMin= 4 ErrMin= 3.89D-06 ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-09 BMatP= 8.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.242D+00 0.230D+00 0.549D+00 Coeff: -0.203D-01 0.242D+00 0.230D+00 0.549D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.58D-05 DE=-1.09D-07 OVMax= 2.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.09D+00 5.33D-01 6.69D-01 E= -2856.96978851123 Delta-E= -0.000000005726 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978851123 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 9.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-02 0.680D-01 0.922D-01 0.360D+00 0.486D+00 Coeff: -0.637D-02 0.680D-01 0.922D-01 0.360D+00 0.486D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=5.14D-06 DE=-5.73D-09 OVMax= 8.16D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.15D-08 CP: 1.00D+00 1.09D+00 5.42D-01 7.43D-01 6.52D-01 E= -2856.96978851299 Delta-E= -0.000000001755 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96978851299 IErMin= 6 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-11 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-03 0.315D-02 0.162D-01 0.104D+00 0.226D+00 0.651D+00 Coeff: -0.577D-03 0.315D-02 0.162D-01 0.104D+00 0.226D+00 0.651D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.16D-06 DE=-1.76D-09 OVMax= 1.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.05D-09 CP: 1.00D+00 1.09D+00 5.48D-01 7.58D-01 6.84D-01 CP: 7.00D-01 E= -2856.96978851259 Delta-E= 0.000000000398 Rises=F Damp=F DIIS: error= 9.54D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96978851299 IErMin= 7 ErrMin= 9.54D-08 ErrMax= 9.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 8.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.514D-02 0.333D-03 0.254D-01 0.824D-01 0.369D+00 Coeff-Com: 0.528D+00 Coeff: 0.283D-03-0.514D-02 0.333D-03 0.254D-01 0.824D-01 0.369D+00 Coeff: 0.528D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=4.31D-07 DE= 3.98D-10 OVMax= 9.60D-07 SCF Done: E(RB3LYP) = -2856.96978851 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0086 KE= 2.832478104356D+03 PE=-2.216605135716D+04 EE= 8.739668183539D+03 Leave Link 502 at Sat Mar 29 13:23:14 2014, MaxMem= 1048576000 cpu: 1078.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:23:15 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:23:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:24:10 2014, MaxMem= 1048576000 cpu: 438.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63937899D+00 5.61511815D-01-5.84559851D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008656 -0.000002913 -0.000010258 2 6 -0.000017699 -0.000013475 0.000005973 3 6 0.000019539 -0.000013075 -0.000001708 4 6 -0.000007079 -0.000006533 0.000015848 5 6 0.000007012 0.000002575 -0.000010082 6 1 -0.000002797 0.000005101 -0.000006173 7 1 0.000001729 0.000003680 -0.000004021 8 1 -0.000002421 0.000000185 -0.000001398 9 1 -0.000005654 -0.000004018 -0.000000213 10 8 0.000005235 0.000018627 0.000002019 11 8 0.000015864 0.000035313 0.000011318 12 8 -0.000014895 0.000002371 0.000001767 13 1 0.000013322 0.000009666 0.000002697 14 8 -0.000006544 0.000008065 -0.000012062 15 1 0.000004581 -0.000004075 0.000003265 16 6 0.000024930 0.000001132 0.000007854 17 8 -0.000020842 -0.000002280 -0.000006860 18 8 -0.000005258 0.000003829 0.000001862 19 6 0.000007144 0.000005847 0.000007478 20 1 0.000000079 0.000000233 0.000001830 21 1 -0.000002641 0.000000928 -0.000002962 22 1 -0.000003325 0.000001853 -0.000001369 23 6 -0.000011476 0.000010555 0.000019693 24 6 -0.000009386 -0.000010057 -0.000001477 25 6 0.000019267 -0.000007761 0.000003604 26 6 -0.000009345 0.000002006 -0.000007160 27 6 -0.000004553 -0.000024882 -0.000035185 28 1 0.000004454 -0.000002992 -0.000000739 29 1 -0.000004416 0.000008732 -0.000001483 30 1 0.000004235 0.000009584 0.000001218 31 1 0.000002065 0.000005090 0.000004982 32 1 0.000003904 0.000002989 -0.000003740 33 8 0.000012947 0.000006478 -0.000005603 34 8 -0.000004451 0.000030786 0.000012343 35 8 -0.000015108 -0.000006164 -0.000006064 36 1 0.000007220 -0.000001413 -0.000007291 37 8 -0.000012922 -0.000018013 0.000009350 38 1 0.000019076 -0.000003489 -0.000002303 39 6 -0.000004506 -0.000010569 0.000023009 40 8 0.000007688 0.000003197 -0.000016443 41 8 0.000000183 0.000006155 -0.000005873 42 6 0.000000125 -0.000002039 0.000003140 43 1 -0.000002046 -0.000000401 -0.000000601 44 1 0.000000808 -0.000000765 -0.000000985 45 1 -0.000000829 -0.000000845 0.000001794 46 6 -0.000002654 -0.000000198 0.000004899 47 6 0.000005622 -0.000010454 -0.000029616 48 6 0.000009378 0.000014590 0.000034724 49 6 -0.000016761 -0.000026676 0.000036392 50 6 0.000006069 -0.000014041 -0.000030207 51 1 -0.000002984 0.000000433 -0.000000238 52 1 -0.000001233 -0.000003851 -0.000002850 53 1 0.000006021 -0.000006784 -0.000005859 54 1 0.000000180 0.000004498 0.000001344 55 1 -0.000002290 0.000003881 0.000006514 56 8 -0.000001154 -0.000007214 0.000006904 57 8 -0.000021139 0.000000262 -0.000016367 58 8 0.000006309 0.000004710 -0.000020174 59 1 -0.000012191 -0.000001870 0.000001400 60 8 -0.000000048 -0.000009433 -0.000018868 61 1 -0.000009465 0.000016647 0.000006944 62 6 0.000028520 0.000016599 0.000045980 63 8 -0.000014396 -0.000002881 -0.000026279 64 8 -0.000008111 -0.000001583 -0.000016885 65 6 -0.000003101 -0.000007127 0.000006337 66 1 0.000005668 -0.000000527 -0.000001447 67 1 -0.000001468 0.000000202 -0.000004616 68 1 0.000001475 0.000000266 -0.000000202 69 6 -0.000019124 -0.000005573 0.000004786 70 6 0.000004394 0.000012151 -0.000033582 71 6 0.000031571 0.000048249 0.000001319 72 6 -0.000031624 0.000028176 0.000016321 73 6 0.000051491 -0.000010067 0.000018761 74 1 -0.000003057 -0.000000779 0.000013286 75 1 -0.000000638 -0.000000195 0.000002130 76 1 0.000001850 -0.000002577 0.000012395 77 1 -0.000002518 -0.000005282 -0.000005812 78 1 0.000007227 -0.000004453 0.000000954 79 8 0.000001793 -0.000036039 -0.000007462 80 8 -0.000007444 -0.000016814 -0.000024794 81 1 -0.000000567 -0.000000620 0.000022239 82 8 -0.000049031 -0.000026043 0.000020327 83 1 0.000007840 0.000005154 -0.000006948 84 8 0.000007459 -0.000024775 -0.000012074 85 1 0.000018586 0.000007378 -0.000007950 86 6 0.000014829 0.000030037 -0.000005190 87 8 -0.000007973 -0.000000355 0.000013762 88 8 -0.000000406 -0.000010067 0.000009643 89 1 -0.000001469 -0.000006171 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051491 RMS 0.000013243 Leave Link 716 at Sat Mar 29 13:24:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041661 RMS 0.000008095 Search for a local minimum. Step number 53 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80955D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 51 52 53 DE= -4.08D-07 DEPred=-3.23D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.28D-03 DXMaxT set to 3.51D-01 ITU= 0 0 1 1 1 0 1 1 0 -1 0 -1 1 0 0 1 -1 -1 1 -1 ITU= 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 ITU= 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00180 0.00209 0.00247 0.00319 0.00410 Eigenvalues --- 0.00457 0.00518 0.00553 0.00606 0.00654 Eigenvalues --- 0.00709 0.00714 0.00797 0.00864 0.00959 Eigenvalues --- 0.01081 0.01151 0.01283 0.01308 0.01344 Eigenvalues --- 0.01362 0.01418 0.01469 0.01532 0.01555 Eigenvalues --- 0.01569 0.01594 0.01626 0.01813 0.01849 Eigenvalues --- 0.02015 0.02060 0.02164 0.02206 0.02334 Eigenvalues --- 0.02356 0.02564 0.02958 0.03098 0.03141 Eigenvalues --- 0.03270 0.03622 0.03753 0.03851 0.03943 Eigenvalues --- 0.04190 0.04329 0.04432 0.04493 0.04583 Eigenvalues --- 0.04641 0.04688 0.04750 0.04799 0.04870 Eigenvalues --- 0.04896 0.04978 0.05000 0.05069 0.05122 Eigenvalues --- 0.05221 0.05265 0.05355 0.05395 0.05501 Eigenvalues --- 0.05574 0.05707 0.05768 0.05899 0.06051 Eigenvalues --- 0.06075 0.06121 0.06235 0.06272 0.06423 Eigenvalues --- 0.06656 0.06688 0.06754 0.06840 0.06889 Eigenvalues --- 0.07037 0.07062 0.07087 0.07227 0.07298 Eigenvalues --- 0.07399 0.07483 0.07733 0.07991 0.08189 Eigenvalues --- 0.08553 0.08780 0.08850 0.09056 0.09607 Eigenvalues --- 0.09893 0.09962 0.10067 0.10243 0.10244 Eigenvalues --- 0.10483 0.10671 0.10698 0.10725 0.10906 Eigenvalues --- 0.11649 0.11756 0.12467 0.12784 0.13384 Eigenvalues --- 0.14522 0.15334 0.15610 0.15796 0.15942 Eigenvalues --- 0.15964 0.15984 0.15988 0.16000 0.16003 Eigenvalues --- 0.16007 0.16021 0.16030 0.16052 0.16104 Eigenvalues --- 0.16129 0.16210 0.16289 0.16475 0.16598 Eigenvalues --- 0.16681 0.16912 0.16947 0.17185 0.17569 Eigenvalues --- 0.17748 0.17829 0.18494 0.18572 0.19089 Eigenvalues --- 0.19445 0.19723 0.20314 0.20473 0.20686 Eigenvalues --- 0.21124 0.21322 0.21940 0.22532 0.23079 Eigenvalues --- 0.23525 0.23756 0.23982 0.24579 0.24880 Eigenvalues --- 0.24960 0.25026 0.25062 0.25167 0.25298 Eigenvalues --- 0.25414 0.25708 0.25891 0.26119 0.26339 Eigenvalues --- 0.26837 0.27048 0.27358 0.27445 0.27718 Eigenvalues --- 0.27875 0.28024 0.28265 0.28363 0.28913 Eigenvalues --- 0.29104 0.29466 0.29906 0.30123 0.30334 Eigenvalues --- 0.30474 0.30526 0.30532 0.30600 0.30671 Eigenvalues --- 0.30709 0.30820 0.30867 0.30904 0.30938 Eigenvalues --- 0.31006 0.31084 0.31134 0.31143 0.31211 Eigenvalues --- 0.31226 0.31453 0.31470 0.31622 0.31710 Eigenvalues --- 0.31779 0.31846 0.31930 0.31935 0.31944 Eigenvalues --- 0.31968 0.32006 0.32265 0.32592 0.32861 Eigenvalues --- 0.33565 0.34058 0.34774 0.37641 0.38005 Eigenvalues --- 0.38605 0.38881 0.40607 0.40724 0.40781 Eigenvalues --- 0.40928 0.41002 0.41299 0.41568 0.41742 Eigenvalues --- 0.41850 0.42333 0.42625 0.42942 0.43433 Eigenvalues --- 0.43481 0.44018 0.44229 0.44738 0.45032 Eigenvalues --- 0.45604 0.46511 0.46631 0.48353 0.51014 Eigenvalues --- 0.51763 0.52135 0.52557 0.52888 0.53154 Eigenvalues --- 0.53181 0.53507 0.53670 0.53754 0.53987 Eigenvalues --- 0.54182 0.54431 0.54597 0.54906 0.55037 Eigenvalues --- 0.69895 0.77401 0.87981 0.90000 0.90139 Eigenvalues --- 0.90356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-7.92947707D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.78D-06 SmlDif= 1.00D-05 RMS Error= 0.2930513306D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.41070 -0.24310 -0.18960 -0.04836 0.07036 Iteration 1 RMS(Cart)= 0.00189947 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 8.21D-03 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00001 0.00000 0.00001 2.53421 R2 2.58251 0.00000 -0.00001 -0.00001 -0.00002 2.58248 R3 2.84828 0.00001 0.00001 0.00002 0.00002 2.84831 R4 2.90623 0.00000 -0.00008 0.00002 -0.00007 2.90616 R5 2.07285 0.00001 0.00005 -0.00001 0.00004 2.07289 R6 2.69104 0.00000 0.00002 0.00002 0.00004 2.69107 R7 2.67795 0.00001 -0.00004 -0.00002 -0.00006 2.67790 R8 2.89868 0.00001 0.00000 0.00002 0.00002 2.89870 R9 2.07804 0.00000 0.00003 0.00000 0.00003 2.07807 R10 2.66447 0.00001 -0.00002 0.00002 0.00000 2.66446 R11 2.83961 -0.00001 -0.00004 -0.00001 -0.00005 2.83956 R12 2.07603 0.00000 0.00003 -0.00001 0.00002 2.07605 R13 2.71603 0.00000 0.00001 0.00002 0.00003 2.71606 R14 2.04949 0.00000 0.00002 0.00000 0.00001 2.04950 R15 2.71298 -0.00002 -0.00006 -0.00006 -0.00011 2.71286 R16 1.85005 0.00001 0.00001 0.00002 0.00002 1.85007 R17 1.83330 0.00000 0.00000 0.00000 -0.00001 1.83329 R18 2.54626 -0.00001 0.00001 -0.00002 -0.00001 2.54624 R19 2.28742 0.00001 0.00001 0.00000 0.00001 2.28742 R20 2.72528 0.00000 -0.00004 -0.00002 -0.00007 2.72521 R21 2.06332 0.00000 0.00001 -0.00001 0.00000 2.06333 R22 2.06760 0.00000 0.00003 0.00000 0.00003 2.06763 R23 2.05936 0.00000 0.00002 -0.00002 0.00000 2.05936 R24 2.91027 0.00000 0.00000 0.00005 0.00005 2.91033 R25 2.06992 0.00000 0.00001 -0.00002 -0.00001 2.06990 R26 2.70057 0.00001 0.00002 0.00005 0.00007 2.70064 R27 2.87833 0.00000 -0.00001 0.00001 0.00000 2.87832 R28 2.92233 -0.00001 -0.00004 0.00003 -0.00001 2.92232 R29 2.06489 0.00001 0.00004 0.00000 0.00004 2.06493 R30 2.66763 -0.00001 0.00007 0.00000 0.00007 2.66769 R31 2.68545 -0.00001 -0.00005 -0.00005 -0.00009 2.68536 R32 2.89609 0.00000 0.00002 0.00000 0.00002 2.89611 R33 2.07534 0.00001 0.00003 0.00000 0.00003 2.07537 R34 2.68559 -0.00001 -0.00001 -0.00002 -0.00003 2.68556 R35 2.95839 -0.00001 0.00002 -0.00006 -0.00004 2.95835 R36 2.06509 0.00000 0.00002 -0.00002 0.00001 2.06509 R37 2.70638 -0.00002 0.00000 -0.00005 -0.00004 2.70634 R38 2.05462 0.00000 0.00001 -0.00001 0.00000 2.05462 R39 2.71542 0.00001 0.00004 0.00001 0.00005 2.71547 R40 1.83461 0.00001 -0.00001 0.00001 0.00000 1.83461 R41 1.84202 0.00000 -0.00003 -0.00002 -0.00005 1.84197 R42 2.52584 0.00002 0.00002 0.00003 0.00005 2.52589 R43 2.29298 -0.00001 0.00001 -0.00002 0.00000 2.29298 R44 2.72246 0.00000 0.00001 0.00001 0.00002 2.72248 R45 2.06501 0.00000 0.00001 0.00000 0.00001 2.06501 R46 2.05918 0.00000 0.00002 -0.00001 0.00001 2.05919 R47 2.06488 0.00000 0.00001 -0.00001 0.00000 2.06488 R48 2.90206 0.00000 0.00003 0.00001 0.00004 2.90210 R49 2.07613 0.00000 0.00001 -0.00002 -0.00001 2.07612 R50 2.69718 -0.00001 -0.00003 -0.00003 -0.00006 2.69712 R51 2.87560 0.00001 0.00003 0.00000 0.00003 2.87563 R52 2.93299 -0.00001 -0.00006 -0.00004 -0.00009 2.93290 R53 2.06395 0.00000 0.00002 -0.00001 0.00001 2.06395 R54 2.69569 0.00000 -0.00002 -0.00003 -0.00005 2.69564 R55 2.66234 0.00000 0.00007 0.00004 0.00011 2.66245 R56 2.89193 0.00000 0.00002 0.00001 0.00003 2.89197 R57 2.07486 0.00000 0.00002 -0.00001 0.00001 2.07488 R58 2.67509 0.00002 0.00000 0.00003 0.00003 2.67512 R59 2.95614 0.00002 0.00000 0.00004 0.00004 2.95618 R60 2.07164 0.00000 0.00000 -0.00001 -0.00001 2.07163 R61 2.68384 -0.00001 0.00004 0.00005 0.00009 2.68393 R62 2.06275 0.00000 0.00000 -0.00001 -0.00001 2.06274 R63 2.70031 0.00003 0.00004 0.00010 0.00014 2.70046 R64 1.83895 -0.00001 0.00000 -0.00003 -0.00003 1.83892 R65 1.83840 0.00002 0.00003 0.00001 0.00004 1.83844 R66 2.53885 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-1.15206 0.00000 0.00009 0.00007 0.00016 -1.15190 D158 0.92460 0.00000 -0.00001 0.00008 0.00007 0.92467 D159 -1.14210 -0.00001 -0.00006 0.00017 0.00011 -1.14199 D160 0.94478 0.00000 0.00007 0.00003 0.00009 0.94487 D161 3.02144 0.00000 -0.00004 0.00004 0.00001 3.02144 D162 1.08683 0.00000 -0.00041 -0.00016 -0.00057 1.08626 D163 -3.07815 0.00001 -0.00039 -0.00019 -0.00059 -3.07873 D164 -1.00715 0.00000 -0.00042 -0.00025 -0.00067 -1.00782 D165 -2.49947 0.00000 0.00016 0.00024 0.00040 -2.49907 D166 -0.40875 0.00000 0.00012 0.00010 0.00022 -0.40853 D167 1.69100 0.00000 0.00014 0.00018 0.00033 1.69133 D168 1.68885 0.00001 0.00006 0.00044 0.00050 1.68935 D169 -2.50362 0.00000 0.00001 0.00030 0.00032 -2.50330 D170 -0.40386 0.00000 0.00004 0.00038 0.00042 -0.40344 D171 -0.42888 0.00001 0.00014 0.00042 0.00057 -0.42831 D172 1.66184 0.00000 0.00010 0.00028 0.00038 1.66223 D173 -2.52159 0.00001 0.00013 0.00036 0.00049 -2.52110 D174 2.40333 0.00000 -0.00043 -0.00071 -0.00114 2.40218 D175 0.28840 0.00000 -0.00045 -0.00074 -0.00119 0.28721 D176 -1.81284 0.00000 -0.00046 -0.00076 -0.00122 -1.81405 D177 2.72377 -0.00002 0.00024 -0.00018 0.00006 2.72383 D178 -1.48116 -0.00001 0.00029 -0.00026 0.00002 -1.48113 D179 0.64340 -0.00002 0.00032 -0.00012 0.00019 0.64359 D180 3.10021 0.00000 0.00001 0.00008 0.00009 3.10031 D181 0.01492 0.00000 0.00009 -0.00005 0.00004 0.01496 D182 -1.06480 -0.00001 -0.00081 -0.00120 -0.00201 -1.06681 D183 1.04221 -0.00001 -0.00081 -0.00120 -0.00202 1.04020 D184 3.12843 0.00000 -0.00077 -0.00114 -0.00191 3.12651 D185 -2.58875 0.00000 -0.00024 -0.00026 -0.00050 -2.58925 D186 1.57418 0.00000 -0.00031 -0.00021 -0.00052 1.57366 D187 -0.51077 -0.00001 -0.00033 -0.00027 -0.00060 -0.51137 D188 1.67415 -0.00001 -0.00019 -0.00034 -0.00053 1.67362 D189 -0.44610 0.00000 -0.00026 -0.00029 -0.00055 -0.44666 D190 -2.53105 -0.00001 -0.00029 -0.00035 -0.00064 -2.53169 D191 -0.53251 0.00000 -0.00024 -0.00031 -0.00055 -0.53305 D192 -2.65276 0.00000 -0.00031 -0.00025 -0.00057 -2.65332 D193 1.54548 0.00000 -0.00033 -0.00032 -0.00065 1.54483 D194 -0.66917 0.00000 0.00025 0.00027 0.00052 -0.66866 D195 -2.71980 0.00000 0.00029 0.00030 0.00058 -2.71922 D196 1.56470 0.00000 0.00029 0.00018 0.00047 1.56517 D197 2.45001 0.00000 -0.00018 -0.00029 -0.00046 2.44955 D198 -0.72013 0.00000 -0.00023 -0.00025 -0.00048 -0.72061 D199 -1.76480 0.00000 -0.00020 -0.00040 -0.00060 -1.76540 D200 1.34825 -0.00001 -0.00025 -0.00037 -0.00062 1.34762 D201 0.21426 0.00000 -0.00024 -0.00026 -0.00049 0.21377 D202 -2.95588 -0.00001 -0.00029 -0.00022 -0.00051 -2.95639 D203 1.60787 0.00000 -0.00017 0.00010 -0.00008 1.60779 D204 -0.48959 0.00000 -0.00012 0.00012 0.00000 -0.48959 D205 -2.56283 -0.00001 -0.00013 0.00009 -0.00004 -2.56286 D206 -0.45721 0.00001 -0.00024 0.00015 -0.00009 -0.45730 D207 -2.55466 0.00000 -0.00019 0.00018 -0.00001 -2.55468 D208 1.65529 0.00000 -0.00020 0.00014 -0.00005 1.65523 D209 -2.56098 0.00001 -0.00017 0.00011 -0.00006 -2.56104 D210 1.62475 0.00000 -0.00012 0.00014 0.00002 1.62476 D211 -0.44849 0.00000 -0.00012 0.00010 -0.00002 -0.44851 D212 1.16716 -0.00001 0.00001 -0.00022 -0.00021 1.16695 D213 -0.92198 -0.00001 -0.00002 -0.00018 -0.00020 -0.92218 D214 -2.95999 0.00000 -0.00006 -0.00018 -0.00023 -2.96023 D215 0.58070 0.00000 0.00003 0.00010 0.00013 0.58083 D216 2.71433 0.00000 0.00002 0.00010 0.00012 2.71444 D217 -1.53370 0.00000 0.00007 0.00006 0.00013 -1.53356 D218 -0.61453 0.00001 0.00021 -0.00015 0.00006 -0.61447 D219 1.41304 0.00001 0.00021 -0.00017 0.00004 1.41308 D220 -2.86279 0.00001 0.00021 -0.00018 0.00003 -2.86276 D221 1.47606 0.00000 0.00021 -0.00019 0.00003 1.47608 D222 -2.77956 0.00000 0.00021 -0.00021 0.00000 -2.77955 D223 -0.77221 0.00000 0.00022 -0.00022 0.00000 -0.77221 D224 -2.69593 -0.00001 0.00016 -0.00019 -0.00003 -2.69596 D225 -0.66836 -0.00001 0.00016 -0.00021 -0.00005 -0.66841 D226 1.33899 -0.00001 0.00017 -0.00022 -0.00006 1.33894 D227 -2.93522 0.00000 -0.00055 0.00021 -0.00033 -2.93555 D228 -0.81133 0.00000 -0.00050 0.00020 -0.00030 -0.81163 D229 1.29141 -0.00001 -0.00058 0.00019 -0.00039 1.29103 D230 -0.99876 -0.00001 -0.00008 0.00031 0.00023 -0.99852 D231 1.08805 0.00000 0.00002 0.00024 0.00026 1.08831 D232 -3.11590 0.00000 -0.00003 0.00021 0.00018 -3.11573 D233 -3.02477 -0.00001 -0.00009 0.00031 0.00022 -3.02455 D234 -0.93796 0.00000 0.00000 0.00025 0.00025 -0.93771 D235 1.14127 0.00000 -0.00005 0.00021 0.00017 1.14143 D236 1.21574 -0.00001 -0.00006 0.00037 0.00031 1.21605 D237 -2.98064 0.00000 0.00003 0.00031 0.00034 -2.98030 D238 -0.90141 0.00000 -0.00001 0.00027 0.00026 -0.90115 D239 1.10987 -0.00001 -0.00048 -0.00016 -0.00064 1.10923 D240 -1.09936 -0.00001 -0.00046 -0.00016 -0.00062 -1.09999 D241 3.12895 -0.00001 -0.00044 -0.00013 -0.00057 3.12838 D242 -0.00887 0.00000 0.00008 0.00012 0.00019 -0.00868 D243 -3.12217 0.00000 0.00013 0.00009 0.00022 -3.12195 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008212 0.001800 NO RMS Displacement 0.001900 0.001200 NO Predicted change in Energy=-2.139331D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:24:10 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 -7.565265 0.107005 0.897594 2 6 0 -5.977659 0.237218 -0.864967 3 6 0 -6.607714 1.582053 -1.264344 4 6 0 -8.128812 1.466566 -1.103561 5 6 0 -8.467873 0.823000 0.211260 6 1 0 -6.392025 1.737603 -2.331372 7 1 0 -8.540664 2.484525 -1.135981 8 1 0 -9.449455 0.958722 0.652078 9 1 0 -6.379717 -0.539172 -1.527396 10 8 0 -6.283034 -0.115463 0.480505 11 8 0 -4.571782 0.191413 -1.036823 12 8 0 -6.164445 2.659424 -0.470108 13 1 0 -5.275193 2.907280 -0.796101 14 8 0 -8.593532 0.701475 -2.228033 15 1 0 -9.484405 0.379364 -2.018857 16 6 0 -7.898342 -0.486337 2.242523 17 8 0 -7.277682 -1.613301 2.642840 18 8 0 -8.703937 0.049264 2.970083 19 6 0 -6.689458 -2.559941 1.727647 20 1 0 -6.751815 -3.521335 2.241461 21 1 0 -7.257429 -2.614568 0.794065 22 1 0 -5.649822 -2.315798 1.510517 23 6 0 -2.455147 -0.473589 -0.159808 24 6 0 -0.902188 1.273438 -0.575561 25 6 0 -1.750494 2.069048 0.443660 26 6 0 -3.236856 1.926370 0.098553 27 6 0 -3.684140 0.426475 0.066689 28 1 0 -1.949190 -0.608686 0.802240 29 1 0 -1.471067 3.128448 0.368046 30 1 0 -3.822477 2.460808 0.850641 31 1 0 -4.167195 0.155787 1.002378 32 1 0 -0.653035 1.889302 -1.443118 33 8 0 -1.574245 0.147411 -1.098291 34 8 0 0.295640 0.908592 0.096321 35 8 0 -1.590705 1.596250 1.774282 36 1 0 -0.638051 1.604742 1.961084 37 8 0 -3.472862 2.564435 -1.161674 38 1 0 -3.597070 1.847980 -1.810796 39 6 0 -2.863968 -1.867241 -0.618683 40 8 0 -2.246092 -2.266427 -1.734701 41 8 0 -3.650439 -2.541514 0.013091 42 6 0 -2.583224 -3.594160 -2.180816 43 1 0 -3.651650 -3.660339 -2.400376 44 1 0 -1.992884 -3.753718 -3.082724 45 1 0 -2.327316 -4.329510 -1.414173 46 6 0 2.659314 0.880150 -0.443819 47 6 0 3.631806 -1.041198 0.547931 48 6 0 2.718302 -1.826334 -0.430765 49 6 0 1.295088 -1.266115 -0.379518 50 6 0 1.282297 0.260067 -0.722696 51 1 0 3.304456 0.646408 -1.301813 52 1 0 2.694962 -2.869159 -0.087946 53 1 0 0.672726 -1.792616 -1.112492 54 1 0 1.033588 0.403113 -1.775871 55 1 0 3.598699 -1.483759 1.545899 56 8 0 3.216755 0.309984 0.739917 57 8 0 4.940428 -1.078007 0.027189 58 8 0 3.168211 -1.746533 -1.770606 59 1 0 4.048978 -2.159849 -1.789809 60 8 0 0.810358 -1.505347 0.933868 61 1 0 0.345535 -0.692554 1.198006 62 6 0 2.597527 2.397717 -0.349981 63 8 0 3.434681 2.897281 0.574429 64 8 0 1.905698 3.071194 -1.082052 65 6 0 3.457827 4.336576 0.670637 66 1 0 3.783119 4.775117 -0.275643 67 1 0 2.463823 4.715336 0.919388 68 1 0 4.166808 4.561101 1.466943 69 6 0 7.235171 -1.818821 0.238479 70 6 0 7.543013 0.366303 -0.752411 71 6 0 6.842105 1.117098 0.399335 72 6 0 6.437287 0.157799 1.532148 73 6 0 6.013320 -1.204295 0.962630 74 1 0 7.792886 -2.417479 0.968005 75 1 0 5.941666 1.603692 0.000532 76 1 0 7.333637 -0.013453 2.139685 77 1 0 5.702743 -1.868335 1.777541 78 1 0 6.808162 0.063164 -1.507046 79 8 0 8.170035 -0.840384 -0.227712 80 8 0 8.510868 1.115642 -1.374658 81 1 0 8.906352 1.684574 -0.687551 82 8 0 7.752145 2.100243 0.882592 83 1 0 7.389665 2.438153 1.717534 84 8 0 5.494243 0.757267 2.398554 85 1 0 4.680629 0.936443 1.883459 86 6 0 6.843194 -2.773128 -0.912437 87 8 0 7.630995 -2.656283 -1.990657 88 8 0 5.936936 -3.570765 -0.843438 89 1 0 8.290382 -1.956981 -1.782596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1357399 0.0220223 0.0207520 Leave Link 202 at Sat Mar 29 13:24:10 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7737.0546711992 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:24:10 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:24:13 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:24:13 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000006 -0.000143 0.000165 Rot= 1.000000 0.000037 0.000001 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:24:15 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= -2856.96977670708 DIIS: error= 4.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96977670708 IErMin= 1 ErrMin= 4.92D-05 ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-06 BMatP= 6.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=3.94D-04 OVMax= 3.54D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.21D-06 CP: 1.00D+00 E= -2856.96978856879 Delta-E= -0.000011861715 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96978856879 IErMin= 2 ErrMin= 6.56D-06 ErrMax= 6.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 6.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-01 0.106D+01 Coeff: -0.576D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=6.30D-05 DE=-1.19D-05 OVMax= 8.21D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.07D+00 E= -2856.96978857124 Delta-E= -0.000000002454 Rises=F Damp=F DIIS: error= 9.65D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96978857124 IErMin= 2 ErrMin= 6.56D-06 ErrMax= 9.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.648D+00 0.400D+00 Coeff: -0.483D-01 0.648D+00 0.400D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=4.84D-05 DE=-2.45D-09 OVMax= 7.33D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.08D+00 5.18D-01 E= -2856.96978873144 Delta-E= -0.000000160191 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978873144 IErMin= 4 ErrMin= 3.68D-06 ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.242D+00 0.232D+00 0.547D+00 Coeff: -0.201D-01 0.242D+00 0.232D+00 0.547D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=1.56D-05 DE=-1.60D-07 OVMax= 2.41D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.09D+00 5.30D-01 6.66D-01 E= -2856.96978874121 Delta-E= -0.000000009772 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978874121 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-02 0.638D-01 0.886D-01 0.333D+00 0.521D+00 Coeff: -0.591D-02 0.638D-01 0.886D-01 0.333D+00 0.521D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=4.46D-06 DE=-9.77D-09 OVMax= 6.98D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.64D-08 CP: 1.00D+00 1.09D+00 5.44D-01 7.34D-01 6.93D-01 E= -2856.96978874269 Delta-E= -0.000000001484 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96978874269 IErMin= 6 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-03 0.281D-02 0.167D-01 0.100D+00 0.254D+00 0.627D+00 Coeff: -0.540D-03 0.281D-02 0.167D-01 0.100D+00 0.254D+00 0.627D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.50D-06 DE=-1.48D-09 OVMax= 1.61D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.09D+00 5.49D-01 7.48D-01 7.27D-01 CP: 7.03D-01 E= -2856.96978874287 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 8.21D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96978874287 IErMin= 7 ErrMin= 8.21D-08 ErrMax= 8.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.569D-02-0.218D-03 0.208D-01 0.866D-01 0.352D+00 Coeff-Com: 0.546D+00 Coeff: 0.331D-03-0.569D-02-0.218D-03 0.208D-01 0.866D-01 0.352D+00 Coeff: 0.546D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=4.18D-07 DE=-1.82D-10 OVMax= 6.79D-07 SCF Done: E(RB3LYP) = -2856.96978874 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0086 KE= 2.832477912253D+03 PE=-2.216628629286D+04 EE= 8.739783920667D+03 Leave Link 502 at Sat Mar 29 13:26:33 2014, MaxMem= 1048576000 cpu: 1094.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:26:33 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:26:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:27:29 2014, MaxMem= 1048576000 cpu: 440.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.64047483D+00 5.64357642D-01-5.85630954D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011270 0.000004297 0.000001189 2 6 -0.000018270 -0.000016844 0.000000711 3 6 0.000012219 -0.000000115 -0.000009595 4 6 -0.000006382 0.000000052 -0.000001244 5 6 0.000001857 -0.000001131 -0.000002188 6 1 -0.000000690 0.000001996 0.000004528 7 1 -0.000000096 -0.000001936 -0.000001505 8 1 0.000001980 0.000002485 0.000001292 9 1 0.000002561 -0.000000334 0.000003693 10 8 0.000012766 0.000014208 -0.000006315 11 8 0.000016056 0.000005537 0.000012154 12 8 0.000008901 0.000005581 -0.000002109 13 1 0.000002303 -0.000004142 -0.000002268 14 8 -0.000000208 0.000008186 -0.000004247 15 1 0.000000865 -0.000003265 0.000000277 16 6 0.000001652 -0.000003729 -0.000002236 17 8 -0.000003990 0.000007563 0.000007126 18 8 0.000002042 0.000003367 -0.000001363 19 6 -0.000000279 -0.000003872 -0.000008881 20 1 0.000000528 0.000003221 0.000000659 21 1 0.000002818 0.000000147 0.000003092 22 1 -0.000002281 -0.000000723 0.000000140 23 6 -0.000022564 -0.000007038 0.000012078 24 6 -0.000030051 -0.000021047 -0.000023606 25 6 0.000004027 0.000012290 0.000000582 26 6 -0.000007678 0.000005907 -0.000019059 27 6 -0.000000315 -0.000012128 -0.000011140 28 1 -0.000005955 0.000005215 -0.000004716 29 1 0.000000598 -0.000000961 0.000001164 30 1 -0.000001243 -0.000000971 -0.000004954 31 1 0.000001267 -0.000004128 0.000001493 32 1 0.000001029 0.000003112 0.000005779 33 8 0.000016073 0.000016486 0.000003020 34 8 0.000014227 0.000012208 0.000017030 35 8 0.000001377 -0.000000856 0.000005490 36 1 0.000008453 0.000003234 -0.000000412 37 8 0.000008678 0.000005803 0.000012346 38 1 -0.000007340 0.000002759 -0.000001986 39 6 -0.000021587 -0.000009861 -0.000002078 40 8 0.000006155 -0.000002493 -0.000001397 41 8 0.000008286 0.000008113 -0.000001405 42 6 0.000001539 0.000002357 0.000002592 43 1 0.000000097 -0.000000505 0.000000497 44 1 -0.000001275 -0.000001105 0.000002320 45 1 -0.000000938 0.000000169 0.000000106 46 6 -0.000012975 0.000012715 -0.000011068 47 6 0.000032426 -0.000021635 -0.000022021 48 6 -0.000002291 0.000004756 0.000044807 49 6 -0.000022939 -0.000028313 0.000045061 50 6 0.000010859 0.000000661 -0.000010605 51 1 -0.000001594 -0.000001544 0.000003267 52 1 0.000007268 0.000001243 -0.000002394 53 1 0.000005801 -0.000000771 -0.000005141 54 1 0.000000869 -0.000000933 0.000001975 55 1 -0.000005568 -0.000004813 0.000001206 56 8 -0.000006948 0.000007696 0.000006984 57 8 -0.000045407 0.000003190 -0.000006217 58 8 0.000019751 0.000005388 -0.000019530 59 1 -0.000012043 -0.000001458 0.000000134 60 8 0.000007025 0.000013352 -0.000035248 61 1 0.000004049 -0.000001519 -0.000000356 62 6 0.000012324 0.000004842 0.000016768 63 8 -0.000007840 -0.000002698 -0.000012516 64 8 0.000004073 -0.000000012 -0.000004151 65 6 -0.000000522 0.000001587 0.000001655 66 1 0.000001305 -0.000001625 -0.000000333 67 1 0.000001804 -0.000000405 -0.000002314 68 1 -0.000000680 -0.000000525 -0.000001902 69 6 -0.000009658 -0.000002262 0.000002509 70 6 0.000008057 0.000008381 -0.000022102 71 6 0.000000747 0.000026584 0.000026861 72 6 -0.000027039 0.000008487 0.000015825 73 6 0.000042375 -0.000009729 0.000008430 74 1 -0.000000353 0.000001207 0.000004302 75 1 0.000002804 -0.000004379 -0.000003633 76 1 0.000002129 -0.000003547 -0.000000988 77 1 -0.000005961 0.000005381 -0.000001425 78 1 0.000008015 -0.000001840 0.000000129 79 8 -0.000008003 -0.000019005 -0.000001853 80 8 -0.000008429 -0.000007992 -0.000002442 81 1 0.000000728 -0.000002605 0.000004749 82 8 -0.000008438 -0.000010418 0.000000166 83 1 -0.000003426 -0.000002222 0.000001692 84 8 0.000019431 0.000000194 -0.000017881 85 1 -0.000003112 -0.000004100 0.000000190 86 6 0.000007252 0.000004633 0.000003206 87 8 -0.000004796 -0.000001672 -0.000000318 88 8 0.000003349 -0.000005128 0.000004684 89 1 -0.000000363 -0.000006256 0.000003181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045407 RMS 0.000010497 Leave Link 716 at Sat Mar 29 13:27:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039614 RMS 0.000005905 Search for a local minimum. Step number 54 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59051D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 51 52 53 54 DE= -2.30D-07 DEPred=-2.14D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.03D-03 DXMaxT set to 3.51D-01 ITU= 0 0 0 1 1 1 0 1 1 0 -1 0 -1 1 0 0 1 -1 -1 1 ITU= -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00173 0.00209 0.00217 0.00315 0.00407 Eigenvalues --- 0.00459 0.00520 0.00553 0.00607 0.00656 Eigenvalues --- 0.00713 0.00728 0.00827 0.00865 0.00948 Eigenvalues --- 0.01074 0.01152 0.01286 0.01316 0.01345 Eigenvalues --- 0.01353 0.01419 0.01473 0.01523 0.01563 Eigenvalues --- 0.01572 0.01616 0.01651 0.01746 0.01843 Eigenvalues --- 0.02016 0.02067 0.02164 0.02207 0.02338 Eigenvalues --- 0.02372 0.02565 0.02958 0.03037 0.03147 Eigenvalues --- 0.03273 0.03577 0.03776 0.03843 0.03926 Eigenvalues --- 0.04181 0.04336 0.04437 0.04488 0.04585 Eigenvalues --- 0.04632 0.04682 0.04744 0.04799 0.04889 Eigenvalues --- 0.04902 0.04975 0.05004 0.05065 0.05126 Eigenvalues --- 0.05212 0.05267 0.05367 0.05403 0.05503 Eigenvalues --- 0.05577 0.05700 0.05776 0.05895 0.06050 Eigenvalues --- 0.06065 0.06129 0.06241 0.06295 0.06416 Eigenvalues --- 0.06645 0.06719 0.06742 0.06822 0.06900 Eigenvalues --- 0.07053 0.07071 0.07091 0.07293 0.07364 Eigenvalues --- 0.07399 0.07482 0.07731 0.07954 0.08231 Eigenvalues --- 0.08557 0.08787 0.08866 0.09066 0.09630 Eigenvalues --- 0.09878 0.09976 0.10070 0.10243 0.10244 Eigenvalues --- 0.10478 0.10669 0.10698 0.10727 0.10885 Eigenvalues --- 0.11637 0.11654 0.12471 0.12771 0.13372 Eigenvalues --- 0.14532 0.15386 0.15582 0.15842 0.15944 Eigenvalues --- 0.15964 0.15976 0.15988 0.16001 0.16001 Eigenvalues --- 0.16004 0.16022 0.16030 0.16053 0.16106 Eigenvalues --- 0.16135 0.16207 0.16287 0.16475 0.16663 Eigenvalues --- 0.16832 0.16921 0.16995 0.17177 0.17608 Eigenvalues --- 0.17707 0.17963 0.18517 0.18535 0.19073 Eigenvalues --- 0.19387 0.19730 0.20311 0.20408 0.20811 Eigenvalues --- 0.21200 0.21343 0.21992 0.22567 0.23161 Eigenvalues --- 0.23533 0.23700 0.23958 0.24621 0.24915 Eigenvalues --- 0.24955 0.25026 0.25080 0.25180 0.25319 Eigenvalues --- 0.25508 0.25729 0.25961 0.26035 0.26348 Eigenvalues --- 0.26840 0.27068 0.27250 0.27463 0.27696 Eigenvalues --- 0.27826 0.28119 0.28260 0.28461 0.28774 Eigenvalues --- 0.29022 0.29499 0.29934 0.30146 0.30392 Eigenvalues --- 0.30432 0.30519 0.30530 0.30564 0.30664 Eigenvalues --- 0.30713 0.30813 0.30835 0.30909 0.30943 Eigenvalues --- 0.30962 0.31061 0.31130 0.31162 0.31207 Eigenvalues --- 0.31237 0.31421 0.31537 0.31623 0.31714 Eigenvalues --- 0.31776 0.31802 0.31895 0.31933 0.31935 Eigenvalues --- 0.31947 0.32003 0.32395 0.32581 0.32800 Eigenvalues --- 0.33566 0.34098 0.34882 0.37667 0.37961 Eigenvalues --- 0.38438 0.38754 0.40618 0.40707 0.40912 Eigenvalues --- 0.40982 0.41088 0.41400 0.41601 0.41743 Eigenvalues --- 0.41867 0.42340 0.42558 0.43190 0.43390 Eigenvalues --- 0.43632 0.43978 0.44268 0.44752 0.45075 Eigenvalues --- 0.45419 0.46439 0.46715 0.48480 0.51165 Eigenvalues --- 0.51747 0.52175 0.52642 0.52927 0.53124 Eigenvalues --- 0.53192 0.53507 0.53691 0.53810 0.54156 Eigenvalues --- 0.54195 0.54425 0.54495 0.54940 0.55070 Eigenvalues --- 0.69841 0.77897 0.88110 0.90011 0.90114 Eigenvalues --- 0.90350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-3.59901769D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.26D-06 SmlDif= 1.00D-05 RMS Error= 0.1647931889D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.01163 0.18925 -0.28327 0.02007 0.06232 Iteration 1 RMS(Cart)= 0.00110116 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 6.58D-03 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R2 2.58248 0.00000 -0.00001 0.00000 -0.00001 2.58248 R3 2.84831 0.00000 0.00000 0.00001 0.00001 2.84832 R4 2.90616 -0.00001 -0.00002 -0.00001 -0.00003 2.90613 R5 2.07289 0.00000 0.00001 0.00000 0.00001 2.07290 R6 2.69107 -0.00001 -0.00001 -0.00001 -0.00002 2.69106 R7 2.67790 -0.00001 0.00000 -0.00002 -0.00001 2.67788 R8 2.89870 0.00001 0.00001 0.00002 0.00004 2.89873 R9 2.07807 -0.00001 0.00001 -0.00001 -0.00001 2.07806 R10 2.66446 0.00000 0.00000 0.00001 0.00000 2.66447 R11 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-0.00036 -1.48149 D179 0.64359 -0.00001 -0.00014 -0.00023 -0.00037 0.64322 D180 3.10031 0.00000 -0.00001 0.00002 0.00001 3.10032 D181 0.01496 0.00000 0.00002 0.00002 0.00003 0.01500 D182 -1.06681 0.00000 -0.00002 -0.00052 -0.00055 -1.06736 D183 1.04020 0.00000 -0.00002 -0.00053 -0.00055 1.03965 D184 3.12651 0.00000 -0.00002 -0.00050 -0.00052 3.12599 D185 -2.58925 -0.00001 -0.00011 -0.00038 -0.00049 -2.58974 D186 1.57366 0.00000 -0.00008 -0.00038 -0.00045 1.57321 D187 -0.51137 0.00000 -0.00012 -0.00037 -0.00050 -0.51187 D188 1.67362 0.00000 -0.00010 -0.00034 -0.00045 1.67317 D189 -0.44666 0.00000 -0.00007 -0.00034 -0.00041 -0.44707 D190 -2.53169 0.00000 -0.00012 -0.00033 -0.00045 -2.53214 D191 -0.53305 -0.00001 -0.00011 -0.00042 -0.00053 -0.53358 D192 -2.65332 0.00000 -0.00008 -0.00041 -0.00049 -2.65382 D193 1.54483 0.00000 -0.00013 -0.00041 -0.00054 1.54429 D194 -0.66866 0.00000 0.00007 0.00034 0.00041 -0.66825 D195 -2.71922 0.00000 0.00008 0.00038 0.00046 -2.71876 D196 1.56517 0.00000 0.00007 0.00040 0.00047 1.56565 D197 2.44955 0.00000 -0.00002 -0.00024 -0.00026 2.44929 D198 -0.72061 0.00000 -0.00002 -0.00012 -0.00014 -0.72075 D199 -1.76540 0.00000 -0.00003 -0.00028 -0.00031 -1.76571 D200 1.34762 0.00000 -0.00003 -0.00015 -0.00019 1.34744 D201 0.21377 0.00000 -0.00003 -0.00029 -0.00032 0.21345 D202 -2.95639 0.00000 -0.00003 -0.00017 -0.00019 -2.95659 D203 1.60779 0.00000 0.00000 0.00007 0.00007 1.60786 D204 -0.48959 0.00000 0.00004 0.00006 0.00011 -0.48948 D205 -2.56286 0.00000 0.00002 0.00005 0.00008 -2.56279 D206 -0.45730 0.00001 -0.00002 0.00007 0.00005 -0.45725 D207 -2.55468 0.00000 0.00002 0.00007 0.00009 -2.55459 D208 1.65523 0.00000 0.00000 0.00006 0.00006 1.65529 D209 -2.56104 0.00000 0.00002 0.00005 0.00007 -2.56097 D210 1.62476 0.00000 0.00006 0.00005 0.00011 1.62487 D211 -0.44851 0.00000 0.00004 0.00004 0.00008 -0.44843 D212 1.16695 0.00000 -0.00003 -0.00021 -0.00024 1.16671 D213 -0.92218 -0.00001 -0.00005 -0.00023 -0.00028 -0.92246 D214 -2.96023 0.00000 -0.00007 -0.00019 -0.00026 -2.96049 D215 0.58083 0.00000 0.00001 0.00008 0.00009 0.58092 D216 2.71444 0.00000 0.00002 0.00008 0.00010 2.71455 D217 -1.53356 0.00000 0.00003 0.00005 0.00008 -1.53348 D218 -0.61447 0.00001 0.00003 -0.00006 -0.00002 -0.61449 D219 1.41308 0.00000 0.00005 -0.00012 -0.00007 1.41300 D220 -2.86276 0.00000 0.00006 -0.00012 -0.00006 -2.86283 D221 1.47608 0.00000 0.00001 -0.00009 -0.00008 1.47600 D222 -2.77955 0.00000 0.00002 -0.00016 -0.00013 -2.77969 D223 -0.77221 0.00000 0.00004 -0.00016 -0.00012 -0.77233 D224 -2.69596 0.00000 -0.00001 -0.00007 -0.00008 -2.69604 D225 -0.66841 0.00000 0.00000 -0.00014 -0.00014 -0.66855 D226 1.33894 0.00000 0.00001 -0.00014 -0.00013 1.33881 D227 -2.93555 0.00000 -0.00021 0.00025 0.00003 -2.93552 D228 -0.81163 0.00000 -0.00019 0.00024 0.00005 -0.81158 D229 1.29103 0.00000 -0.00023 0.00027 0.00004 1.29106 D230 -0.99852 -0.00001 0.00003 0.00017 0.00019 -0.99833 D231 1.08831 0.00000 0.00002 0.00021 0.00023 1.08854 D232 -3.11573 0.00000 0.00003 0.00022 0.00025 -3.11547 D233 -3.02455 -0.00001 0.00000 0.00024 0.00024 -3.02431 D234 -0.93771 0.00000 0.00000 0.00027 0.00027 -0.93744 D235 1.14143 0.00000 0.00001 0.00029 0.00030 1.14173 D236 1.21605 -0.00001 0.00001 0.00023 0.00024 1.21629 D237 -2.98030 0.00000 0.00001 0.00026 0.00027 -2.98003 D238 -0.90115 0.00000 0.00002 0.00028 0.00030 -0.90086 D239 1.10923 0.00001 -0.00015 0.00026 0.00011 1.10934 D240 -1.09999 0.00000 -0.00012 0.00023 0.00012 -1.09987 D241 3.12838 0.00000 -0.00012 0.00024 0.00012 3.12849 D242 -0.00868 0.00000 0.00005 0.00021 0.00026 -0.00842 D243 -3.12195 0.00000 0.00005 0.00009 0.00014 -3.12181 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006584 0.001800 NO RMS Displacement 0.001101 0.001200 YES Predicted change in Energy=-6.746234D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:27:29 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 -7.564850 0.106283 0.898064 2 6 0 -5.977648 0.237104 -0.864742 3 6 0 -6.608039 1.581834 -1.263886 4 6 0 -8.129098 1.466046 -1.102776 5 6 0 -8.467782 0.822065 0.211936 6 1 0 -6.392611 1.737530 -2.330941 7 1 0 -8.541125 2.483947 -1.134813 8 1 0 -9.449371 0.957351 0.652878 9 1 0 -6.379715 -0.539375 -1.527069 10 8 0 -6.282577 -0.115617 0.480811 11 8 0 -4.571804 0.191679 -1.036902 12 8 0 -6.164766 2.659196 -0.469638 13 1 0 -5.275507 2.907022 -0.795651 14 8 0 -8.593966 0.701218 -2.227372 15 1 0 -9.484592 0.378593 -2.017936 16 6 0 -7.897563 -0.487446 2.242919 17 8 0 -7.276725 -1.614461 2.642807 18 8 0 -8.703084 0.047860 2.970779 19 6 0 -6.688356 -2.560669 1.727258 20 1 0 -6.750306 -3.522214 2.240836 21 1 0 -7.256476 -2.615242 0.793762 22 1 0 -5.648839 -2.316144 1.509997 23 6 0 -2.454982 -0.473160 -0.160378 24 6 0 -0.902269 1.274258 -0.575720 25 6 0 -1.750616 2.069469 0.443768 26 6 0 -3.236995 1.926641 0.098736 27 6 0 -3.684047 0.426653 0.066495 28 1 0 -1.948951 -0.608506 0.801584 29 1 0 -1.471379 3.128943 0.368431 30 1 0 -3.822606 2.460767 0.851052 31 1 0 -4.166889 0.155621 1.002200 32 1 0 -0.653255 1.890403 -1.443124 33 8 0 -1.574190 0.148279 -1.098714 34 8 0 0.295674 0.909501 0.096031 35 8 0 -1.590595 1.596319 1.774243 36 1 0 -0.637925 1.605071 1.960983 37 8 0 -3.473247 2.565170 -1.161200 38 1 0 -3.597210 1.849014 -1.810690 39 6 0 -2.863659 -1.866717 -0.619695 40 8 0 -2.245600 -2.265560 -1.735750 41 8 0 -3.650115 -2.541237 0.011822 42 6 0 -2.582545 -3.593216 -2.182230 43 1 0 -3.650928 -3.659430 -2.401998 44 1 0 -1.992036 -3.752519 -3.084074 45 1 0 -2.326715 -4.328726 -1.415715 46 6 0 2.659299 0.880733 -0.444027 47 6 0 3.631379 -1.040816 0.547917 48 6 0 2.717957 -1.825749 -0.430936 49 6 0 1.294770 -1.265400 -0.379981 50 6 0 1.282220 0.260851 -0.723052 51 1 0 3.304498 0.646912 -1.301948 52 1 0 2.694490 -2.868619 -0.088268 53 1 0 0.672612 -1.791795 -1.113200 54 1 0 1.033575 0.404054 -1.776219 55 1 0 3.597909 -1.483348 1.545893 56 8 0 3.216518 0.310460 0.739769 57 8 0 4.940102 -1.077999 0.027497 58 8 0 3.168098 -1.745838 -1.770725 59 1 0 4.048782 -2.159300 -1.789826 60 8 0 0.809581 -1.504672 0.933192 61 1 0 0.345246 -0.691630 1.197439 62 6 0 2.597747 2.398315 -0.350159 63 8 0 3.434525 2.897703 0.574659 64 8 0 1.906402 3.071923 -1.082571 65 6 0 3.457889 4.336987 0.670952 66 1 0 3.784253 4.775477 -0.274986 67 1 0 2.463719 4.715965 0.918694 68 1 0 4.166121 4.561322 1.467978 69 6 0 7.234602 -1.819431 0.239970 70 6 0 7.542952 0.364892 -0.752774 71 6 0 6.842116 1.116742 0.398402 72 6 0 6.437012 0.158380 1.531911 73 6 0 6.012767 -1.203998 0.963310 74 1 0 7.792167 -2.417327 0.970242 75 1 0 5.941803 1.603190 -0.000859 76 1 0 7.333315 -0.012673 2.139588 77 1 0 5.701728 -1.867342 1.778604 78 1 0 6.808111 0.061407 -1.507269 79 8 0 8.169634 -0.841605 -0.227166 80 8 0 8.511065 1.113529 -1.375442 81 1 0 8.906651 1.682760 -0.688629 82 8 0 7.752259 2.100059 0.881024 83 1 0 7.389769 2.438625 1.715693 84 8 0 5.494130 0.758678 2.397871 85 1 0 4.680527 0.937607 1.882676 86 6 0 6.842671 -2.775011 -0.909878 87 8 0 7.630347 -2.659266 -1.988308 88 8 0 5.936433 -3.572586 -0.839954 89 1 0 8.289835 -1.959836 -1.781006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1357229 0.0220240 0.0207529 Leave Link 202 at Sat Mar 29 13:27:29 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7737.0928676399 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:27:29 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:27:32 2014, MaxMem= 1048576000 cpu: 21.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:27:32 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000010 -0.000102 0.000107 Rot= 1.000000 0.000026 0.000002 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:27:34 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= -2856.96978456006 DIIS: error= 2.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96978456006 IErMin= 1 ErrMin= 2.99D-05 ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=1.86D-04 OVMax= 2.61D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 E= -2856.96978876921 Delta-E= -0.000004209158 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96978876921 IErMin= 2 ErrMin= 3.05D-06 ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-01 0.106D+01 Coeff: -0.642D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=2.69D-05 DE=-4.21D-06 OVMax= 4.47D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.38D-07 CP: 1.00D+00 1.08D+00 E= -2856.96978878258 Delta-E= -0.000000013362 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96978878258 IErMin= 2 ErrMin= 3.05D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-08 BMatP= 3.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.630D+00 0.415D+00 Coeff: -0.458D-01 0.630D+00 0.415D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=2.73D-05 DE=-1.34D-08 OVMax= 4.38D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.09D+00 5.01D-01 E= -2856.96978881606 Delta-E= -0.000000033480 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978881606 IErMin= 4 ErrMin= 2.25D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 3.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.197D+00 0.246D+00 0.573D+00 Coeff: -0.156D-01 0.197D+00 0.246D+00 0.573D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.28D-08 MaxDP=1.04D-05 DE=-3.35D-08 OVMax= 1.58D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.12D-08 CP: 1.00D+00 1.09D+00 5.54D-01 6.94D-01 E= -2856.96978881877 Delta-E= -0.000000002718 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978881877 IErMin= 5 ErrMin= 6.60D-07 ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-10 BMatP= 4.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.530D-01 0.109D+00 0.359D+00 0.483D+00 Coeff: -0.465D-02 0.530D-01 0.109D+00 0.359D+00 0.483D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=2.86D-06 DE=-2.72D-09 OVMax= 4.24D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.09D+00 5.68D-01 7.56D-01 6.35D-01 E= -2856.96978881954 Delta-E= -0.000000000764 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96978881954 IErMin= 6 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 7.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-03 0.144D-02 0.237D-01 0.107D+00 0.234D+00 0.634D+00 Coeff: -0.377D-03 0.144D-02 0.237D-01 0.107D+00 0.234D+00 0.634D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.37D-09 MaxDP=8.47D-07 DE=-7.64D-10 OVMax= 1.48D-06 SCF Done: E(RB3LYP) = -2856.96978882 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0086 KE= 2.832477867783D+03 PE=-2.216636116295D+04 EE= 8.739820638706D+03 Leave Link 502 at Sat Mar 29 13:29:32 2014, MaxMem= 1048576000 cpu: 942.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:29:33 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:29:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:30:28 2014, MaxMem= 1048576000 cpu: 440.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.64019688D+00 5.65552114D-01-5.86565307D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009204 0.000002100 0.000005452 2 6 -0.000011700 -0.000011691 0.000007305 3 6 -0.000002227 0.000001240 -0.000005378 4 6 -0.000001402 0.000001999 -0.000006712 5 6 0.000001396 -0.000000369 0.000001720 6 1 -0.000002105 0.000001461 0.000001191 7 1 -0.000000010 -0.000001659 -0.000001271 8 1 0.000001715 0.000002594 0.000000312 9 1 0.000004844 0.000001181 0.000004621 10 8 -0.000000125 0.000004800 -0.000009145 11 8 0.000013354 0.000019483 -0.000004750 12 8 0.000006124 -0.000001877 -0.000006268 13 1 0.000000339 0.000008348 0.000002034 14 8 0.000002344 0.000005823 -0.000000727 15 1 0.000000734 -0.000001578 -0.000000099 16 6 -0.000005036 -0.000002034 -0.000003178 17 8 0.000000326 0.000007462 0.000004490 18 8 0.000002306 0.000003798 -0.000002181 19 6 0.000000521 -0.000002997 -0.000007082 20 1 -0.000000425 0.000003335 0.000000241 21 1 0.000001515 0.000001109 0.000002974 22 1 -0.000003079 -0.000000005 0.000000565 23 6 -0.000006513 -0.000000742 0.000006742 24 6 -0.000027642 -0.000013446 -0.000024075 25 6 -0.000000237 0.000008239 0.000001751 26 6 -0.000004937 0.000002062 0.000002176 27 6 0.000000918 -0.000004053 -0.000003052 28 1 -0.000001043 0.000001736 -0.000002284 29 1 -0.000001148 -0.000003556 0.000000218 30 1 -0.000003184 -0.000004901 -0.000003169 31 1 0.000003079 0.000002600 -0.000001368 32 1 0.000001129 -0.000001598 0.000003765 33 8 0.000019190 0.000011798 0.000004715 34 8 0.000016948 -0.000001772 0.000003160 35 8 -0.000000435 0.000001548 0.000004967 36 1 0.000001380 0.000002602 -0.000001110 37 8 0.000004798 -0.000005809 0.000000412 38 1 -0.000002920 -0.000004850 -0.000001199 39 6 -0.000003617 -0.000006667 -0.000006064 40 8 -0.000000002 0.000001468 0.000005782 41 8 0.000003921 0.000004341 0.000000073 42 6 0.000000656 0.000000811 0.000000748 43 1 0.000000929 -0.000000525 0.000000851 44 1 -0.000001491 -0.000000878 0.000002776 45 1 -0.000000852 0.000000733 0.000000024 46 6 -0.000007066 0.000004419 -0.000009496 47 6 0.000023764 -0.000017401 -0.000014625 48 6 -0.000010685 0.000000429 0.000026812 49 6 -0.000012272 -0.000018379 0.000026703 50 6 0.000010990 0.000006481 -0.000002721 51 1 -0.000000810 -0.000001067 0.000001386 52 1 0.000004414 0.000003298 -0.000000717 53 1 0.000003143 0.000000928 -0.000003846 54 1 -0.000001922 -0.000001190 0.000002342 55 1 -0.000004119 -0.000001675 0.000000112 56 8 0.000000299 0.000007353 0.000007862 57 8 -0.000028984 -0.000003397 -0.000002044 58 8 0.000014691 0.000000840 -0.000017167 59 1 -0.000010252 0.000002711 0.000000009 60 8 0.000003930 0.000012137 -0.000018962 61 1 0.000003938 -0.000004867 0.000002264 62 6 0.000004201 0.000001372 0.000002290 63 8 -0.000000665 -0.000003593 -0.000001990 64 8 0.000000658 -0.000003356 -0.000000827 65 6 0.000000393 0.000002737 -0.000000690 66 1 -0.000000088 -0.000001326 -0.000000223 67 1 0.000002284 -0.000000502 -0.000001812 68 1 -0.000000977 -0.000001087 -0.000001851 69 6 0.000000659 -0.000002176 0.000005952 70 6 0.000005478 0.000000944 -0.000006864 71 6 -0.000004038 0.000002690 0.000019482 72 6 -0.000012771 -0.000002546 0.000009599 73 6 0.000025846 -0.000009323 0.000004590 74 1 -0.000003808 0.000001030 0.000006386 75 1 0.000001038 -0.000002543 -0.000003924 76 1 -0.000000082 -0.000002000 -0.000003267 77 1 -0.000003421 0.000002977 -0.000000877 78 1 0.000003550 -0.000000642 0.000001551 79 8 -0.000010285 -0.000004051 -0.000004219 80 8 -0.000001865 0.000001124 0.000010549 81 1 0.000002359 -0.000002595 -0.000006085 82 8 0.000007798 -0.000003067 -0.000009911 83 1 -0.000005081 -0.000002516 0.000004627 84 8 0.000014474 0.000008057 -0.000013535 85 1 -0.000009320 -0.000005619 0.000002801 86 6 -0.000016721 0.000008611 -0.000000794 87 8 0.000005793 -0.000003173 -0.000000657 88 8 0.000009474 0.000000888 0.000008665 89 1 -0.000003072 -0.000002593 0.000003161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028984 RMS 0.000007209 Leave Link 716 at Sat Mar 29 13:30:28 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 0.000022053 RMS 0.000003972 Search for a local minimum. Step number 55 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39719D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 51 52 53 54 55 DE= -7.67D-08 DEPred=-6.75D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.78D-03 DXMaxT set to 3.51D-01 ITU= 0 0 0 0 1 1 1 0 1 1 0 -1 0 -1 1 0 0 1 -1 -1 ITU= 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00169 0.00195 0.00213 0.00309 0.00398 Eigenvalues --- 0.00456 0.00524 0.00553 0.00609 0.00657 Eigenvalues --- 0.00703 0.00734 0.00820 0.00866 0.00917 Eigenvalues --- 0.01072 0.01154 0.01287 0.01301 0.01326 Eigenvalues --- 0.01365 0.01422 0.01446 0.01512 0.01558 Eigenvalues --- 0.01573 0.01588 0.01636 0.01751 0.01842 Eigenvalues --- 0.02035 0.02069 0.02164 0.02207 0.02350 Eigenvalues --- 0.02373 0.02564 0.02962 0.03015 0.03206 Eigenvalues --- 0.03274 0.03556 0.03777 0.03843 0.03914 Eigenvalues --- 0.04167 0.04360 0.04441 0.04483 0.04578 Eigenvalues --- 0.04620 0.04672 0.04742 0.04797 0.04881 Eigenvalues --- 0.04922 0.04982 0.05021 0.05086 0.05126 Eigenvalues --- 0.05209 0.05268 0.05354 0.05406 0.05493 Eigenvalues --- 0.05578 0.05704 0.05782 0.05881 0.06049 Eigenvalues --- 0.06090 0.06161 0.06261 0.06298 0.06417 Eigenvalues --- 0.06646 0.06740 0.06753 0.06817 0.06950 Eigenvalues --- 0.07061 0.07090 0.07108 0.07337 0.07394 Eigenvalues --- 0.07478 0.07491 0.07759 0.07986 0.08241 Eigenvalues --- 0.08561 0.08820 0.08862 0.09081 0.09646 Eigenvalues --- 0.09901 0.09980 0.10072 0.10243 0.10244 Eigenvalues --- 0.10477 0.10672 0.10699 0.10727 0.10885 Eigenvalues --- 0.11565 0.11661 0.12518 0.12750 0.13362 Eigenvalues --- 0.14536 0.15334 0.15591 0.15820 0.15949 Eigenvalues --- 0.15967 0.15977 0.15988 0.16000 0.16003 Eigenvalues --- 0.16005 0.16023 0.16030 0.16057 0.16102 Eigenvalues --- 0.16145 0.16210 0.16289 0.16476 0.16668 Eigenvalues --- 0.16845 0.16963 0.17098 0.17348 0.17526 Eigenvalues --- 0.17672 0.18320 0.18524 0.18589 0.19136 Eigenvalues --- 0.19408 0.19767 0.20366 0.20477 0.20788 Eigenvalues --- 0.21149 0.21627 0.22010 0.22438 0.23472 Eigenvalues --- 0.23531 0.23736 0.23982 0.24845 0.24924 Eigenvalues --- 0.24950 0.25024 0.25104 0.25199 0.25322 Eigenvalues --- 0.25698 0.25722 0.25999 0.26287 0.26339 Eigenvalues --- 0.26939 0.26967 0.27211 0.27465 0.27818 Eigenvalues --- 0.27980 0.28177 0.28249 0.28543 0.28610 Eigenvalues --- 0.29316 0.29790 0.30012 0.30143 0.30432 Eigenvalues --- 0.30481 0.30530 0.30550 0.30641 0.30675 Eigenvalues --- 0.30722 0.30822 0.30836 0.30912 0.30997 Eigenvalues --- 0.31020 0.31091 0.31127 0.31162 0.31213 Eigenvalues --- 0.31288 0.31428 0.31578 0.31654 0.31719 Eigenvalues --- 0.31776 0.31797 0.31901 0.31934 0.31937 Eigenvalues --- 0.31948 0.32039 0.32477 0.32768 0.33564 Eigenvalues --- 0.33878 0.34677 0.34862 0.37555 0.37867 Eigenvalues --- 0.38175 0.38817 0.40566 0.40670 0.40856 Eigenvalues --- 0.40988 0.41240 0.41334 0.41688 0.41751 Eigenvalues --- 0.42118 0.42298 0.42613 0.42787 0.43427 Eigenvalues --- 0.43523 0.44111 0.44274 0.44693 0.45213 Eigenvalues --- 0.45434 0.46457 0.46705 0.48836 0.51291 Eigenvalues --- 0.51858 0.52161 0.52782 0.52919 0.53191 Eigenvalues --- 0.53305 0.53514 0.53730 0.53899 0.53992 Eigenvalues --- 0.54257 0.54432 0.54612 0.55066 0.55541 Eigenvalues --- 0.69979 0.77566 0.88092 0.89991 0.90163 Eigenvalues --- 0.90355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.70922765D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.57D-07 SmlDif= 1.00D-05 RMS Error= 0.1225203775D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.22456 -0.04923 -0.27610 0.03027 0.07050 Iteration 1 RMS(Cart)= 0.00083474 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 5.32D-03 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53421 0.00000 0.00000 -0.00001 -0.00001 2.53420 R2 2.58248 0.00001 0.00000 0.00001 0.00001 2.58249 R3 2.84832 0.00000 0.00000 -0.00001 0.00000 2.84831 R4 2.90613 0.00001 0.00000 0.00000 0.00000 2.90613 R5 2.07290 -0.00001 0.00000 0.00000 0.00000 2.07290 R6 2.69106 0.00000 -0.00001 -0.00001 -0.00001 2.69104 R7 2.67788 0.00001 0.00000 0.00002 0.00003 2.67791 R8 2.89873 0.00000 0.00002 0.00000 0.00002 2.89875 R9 2.07806 0.00000 0.00000 0.00000 -0.00001 2.07806 R10 2.66447 0.00000 0.00001 0.00000 0.00001 2.66447 R11 2.83955 0.00000 0.00000 0.00000 0.00000 2.83955 R12 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 R13 2.71607 0.00000 0.00000 -0.00001 -0.00001 2.71606 R14 2.04950 0.00000 0.00000 0.00000 0.00000 2.04951 R15 2.71280 0.00000 -0.00002 -0.00001 -0.00004 2.71276 R16 1.85008 0.00000 0.00001 0.00000 0.00000 1.85009 R17 1.83329 0.00000 0.00000 0.00000 0.00000 1.83329 R18 2.54624 0.00000 -0.00001 0.00000 -0.00001 2.54623 R19 2.28742 0.00000 0.00000 0.00000 0.00000 2.28742 R20 2.72522 0.00001 0.00000 0.00000 0.00001 2.72522 R21 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R22 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.91026 0.00000 -0.00002 -0.00001 -0.00003 2.91023 R25 2.06988 0.00000 -0.00001 0.00000 -0.00001 2.06987 R26 2.70069 0.00001 0.00002 0.00001 0.00004 2.70073 R27 2.87834 0.00000 0.00001 0.00000 0.00001 2.87835 R28 2.92231 0.00001 0.00000 0.00002 0.00002 2.92233 R29 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R30 2.66768 -0.00002 -0.00001 -0.00003 -0.00005 2.66763 R31 2.68538 0.00002 0.00001 0.00004 0.00005 2.68543 R32 2.89614 0.00000 0.00001 0.00001 0.00002 2.89616 R33 2.07537 0.00000 0.00000 -0.00001 -0.00001 2.07537 R34 2.68557 0.00000 0.00000 0.00001 0.00001 2.68558 R35 2.95841 -0.00001 0.00000 -0.00004 -0.00003 2.95838 R36 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R37 2.70632 -0.00001 -0.00002 -0.00001 -0.00002 2.70630 R38 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 R39 2.71550 0.00000 0.00001 0.00002 0.00002 2.71553 R40 1.83462 0.00000 0.00001 0.00000 0.00001 1.83463 R41 1.84196 0.00000 0.00000 0.00000 0.00000 1.84196 R42 2.52591 -0.00001 0.00001 -0.00001 0.00000 2.52592 R43 2.29297 -0.00001 -0.00001 0.00000 -0.00001 2.29296 R44 2.72248 0.00000 0.00000 0.00000 0.00000 2.72248 R45 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R46 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R47 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R48 2.90210 -0.00001 0.00000 -0.00001 -0.00001 2.90209 R49 2.07611 0.00000 0.00000 0.00000 -0.00001 2.07610 R50 2.69713 0.00000 0.00001 0.00002 0.00002 2.69716 R51 2.87565 0.00000 0.00000 0.00000 0.00000 2.87565 R52 2.93280 -0.00001 -0.00002 -0.00008 -0.00010 2.93270 R53 2.06397 0.00000 0.00000 0.00001 0.00001 2.06398 R54 2.69567 0.00001 0.00001 0.00004 0.00004 2.69571 R55 2.66242 -0.00002 -0.00001 -0.00005 -0.00006 2.66236 R56 2.89199 0.00000 0.00001 0.00000 0.00001 2.89200 R57 2.07487 0.00000 0.00000 -0.00001 -0.00001 2.07486 R58 2.67518 0.00002 0.00002 0.00006 0.00008 2.67526 R59 2.95626 0.00001 0.00004 0.00003 0.00007 2.95632 R60 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 R61 2.68386 -0.00002 -0.00002 -0.00006 -0.00008 2.68378 R62 2.06274 0.00000 0.00000 0.00000 -0.00001 2.06273 R63 2.70054 0.00001 0.00004 0.00005 0.00009 2.70063 R64 1.83889 -0.00001 -0.00001 -0.00002 -0.00004 1.83885 R65 1.83845 -0.00001 0.00001 0.00000 0.00000 1.83846 R66 2.53876 0.00000 -0.00002 -0.00001 -0.00003 2.53874 R67 2.28971 0.00000 0.00000 0.00000 0.00000 2.28972 R68 2.72629 0.00000 0.00000 0.00000 0.00000 2.72629 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06456 R70 2.06437 0.00000 0.00000 0.00000 -0.00001 2.06436 R71 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R72 2.92441 -0.00002 -0.00004 -0.00005 -0.00009 2.92432 R73 2.07152 0.00000 0.00001 0.00000 0.00001 2.07153 R74 2.70478 0.00000 0.00000 0.00000 0.00000 2.70478 R75 2.92077 -0.00001 -0.00002 -0.00003 -0.00005 2.92072 R76 2.91634 0.00000 0.00006 0.00002 0.00007 2.91641 R77 2.07126 0.00000 -0.00001 -0.00001 -0.00001 2.07125 R78 2.75448 0.00000 0.00003 0.00000 0.00002 2.75451 R79 2.59479 0.00000 -0.00001 -0.00001 -0.00001 2.59478 R80 2.90761 0.00000 0.00001 0.00000 0.00000 2.90761 R81 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 R82 2.69125 0.00000 -0.00003 0.00000 -0.00003 2.69121 R83 2.90266 0.00000 -0.00001 0.00000 -0.00001 2.90265 R84 2.07172 0.00000 0.00001 0.00000 0.00001 2.07173 R85 2.67199 -0.00001 -0.00003 -0.00001 -0.00004 2.67194 R86 2.07136 0.00000 -0.00001 0.00000 -0.00001 2.07135 R87 1.84403 0.00000 0.00001 0.00000 0.00001 1.84404 R88 1.83478 0.00001 0.00000 0.00001 0.00000 1.83479 R89 1.85096 0.00001 0.00000 0.00001 0.00001 1.85097 R90 2.53311 0.00000 -0.00001 0.00002 0.00001 2.53312 R91 2.28515 -0.00001 0.00000 -0.00001 -0.00001 2.28514 R92 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A1 2.16786 0.00000 0.00000 -0.00002 -0.00002 2.16784 A2 2.11546 0.00000 0.00001 0.00001 0.00002 2.11549 A3 1.99938 0.00000 -0.00001 0.00000 -0.00001 1.99938 A4 1.88810 0.00000 0.00002 0.00001 0.00003 1.88813 A5 1.95417 0.00000 -0.00001 -0.00002 -0.00003 1.95413 A6 1.98577 0.00000 -0.00002 -0.00003 -0.00004 1.98572 A7 1.89305 0.00000 0.00000 -0.00001 0.00000 1.89305 A8 1.84168 0.00000 0.00002 0.00001 0.00003 1.84171 A9 1.89577 0.00001 0.00000 0.00003 0.00003 1.89580 A10 1.88936 0.00000 0.00000 -0.00002 -0.00002 1.88934 A11 1.87062 0.00000 0.00002 0.00002 0.00004 1.87066 A12 1.97476 0.00000 -0.00001 0.00000 -0.00001 1.97475 A13 1.88269 0.00000 0.00000 -0.00003 -0.00003 1.88266 A14 1.88626 0.00000 0.00000 0.00001 0.00001 1.88627 A15 1.95717 0.00000 0.00000 0.00001 0.00000 1.95717 A16 1.92596 0.00000 0.00001 0.00001 0.00002 1.92598 A17 1.87433 0.00000 0.00000 0.00000 0.00000 1.87433 A18 1.85324 0.00000 0.00000 -0.00001 -0.00001 1.85323 A19 1.91566 0.00000 0.00000 -0.00001 -0.00002 1.91565 A20 1.96453 0.00000 0.00001 0.00000 0.00001 1.96454 A21 1.92722 0.00000 -0.00001 0.00001 0.00000 1.92722 A22 2.12309 0.00000 0.00001 0.00001 0.00002 2.12311 A23 2.05776 0.00000 -0.00001 0.00000 0.00000 2.05776 A24 2.10164 0.00000 0.00000 -0.00001 -0.00001 2.10163 A25 2.03666 0.00000 -0.00002 -0.00002 -0.00003 2.03663 A26 2.11167 0.00001 -0.00001 0.00003 0.00002 2.11168 A27 1.86649 0.00001 0.00000 0.00005 0.00006 1.86655 A28 1.88071 0.00000 -0.00001 0.00001 0.00001 1.88071 A29 2.08584 0.00000 -0.00001 0.00001 0.00000 2.08584 A30 2.10507 0.00000 0.00000 0.00000 0.00000 2.10507 A31 2.09216 0.00000 0.00001 0.00000 0.00000 2.09217 A32 2.15121 0.00000 -0.00002 0.00001 0.00000 2.15121 A33 1.82972 0.00000 0.00001 -0.00002 -0.00001 1.82971 A34 1.94178 0.00000 0.00000 -0.00001 -0.00001 1.94177 A35 1.94821 0.00000 0.00000 0.00003 0.00002 1.94824 A36 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A37 1.92357 0.00000 0.00000 -0.00001 -0.00001 1.92356 A38 1.91388 0.00000 -0.00001 0.00001 0.00000 1.91388 A39 1.88759 0.00000 0.00001 -0.00002 -0.00001 1.88757 A40 1.91189 0.00000 0.00000 0.00002 0.00002 1.91191 A41 1.94428 0.00001 0.00001 0.00001 0.00002 1.94430 A42 1.92371 0.00000 -0.00001 -0.00001 -0.00002 1.92369 A43 1.85016 0.00000 0.00000 0.00000 -0.00001 1.85015 A44 1.94465 0.00000 -0.00001 0.00000 -0.00001 1.94464 A45 1.93733 0.00000 0.00002 -0.00002 0.00000 1.93733 A46 1.97500 0.00000 0.00001 0.00001 0.00002 1.97502 A47 1.85752 0.00001 -0.00002 0.00001 0.00000 1.85752 A48 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A49 1.90484 0.00000 -0.00001 -0.00003 -0.00004 1.90481 A50 1.95157 0.00000 0.00001 0.00001 0.00002 1.95160 A51 1.91315 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0.64322 0.00000 -0.00022 -0.00004 -0.00026 0.64296 D180 3.10032 0.00000 0.00000 0.00001 0.00001 3.10033 D181 0.01500 0.00000 0.00000 0.00003 0.00004 0.01503 D182 -1.06736 0.00000 -0.00013 -0.00032 -0.00045 -1.06780 D183 1.03965 0.00000 -0.00013 -0.00032 -0.00045 1.03920 D184 3.12599 0.00000 -0.00012 -0.00031 -0.00043 3.12556 D185 -2.58974 0.00000 -0.00011 -0.00022 -0.00032 -2.59007 D186 1.57321 0.00000 -0.00009 -0.00023 -0.00032 1.57289 D187 -0.51187 0.00000 -0.00011 -0.00026 -0.00037 -0.51223 D188 1.67317 0.00000 -0.00011 -0.00022 -0.00033 1.67284 D189 -0.44707 0.00000 -0.00009 -0.00023 -0.00033 -0.44739 D190 -2.53214 0.00000 -0.00012 -0.00026 -0.00037 -2.53251 D191 -0.53358 0.00000 -0.00012 -0.00024 -0.00036 -0.53394 D192 -2.65382 0.00000 -0.00010 -0.00025 -0.00035 -2.65417 D193 1.54429 0.00000 -0.00013 -0.00027 -0.00040 1.54390 D194 -0.66825 0.00000 0.00011 0.00026 0.00037 -0.66788 D195 -2.71876 0.00000 0.00012 0.00028 0.00040 -2.71836 D196 1.56565 0.00000 0.00011 0.00025 0.00035 1.56600 D197 2.44929 0.00000 -0.00007 -0.00016 -0.00023 2.44906 D198 -0.72075 0.00000 -0.00003 -0.00026 -0.00029 -0.72104 D199 -1.76571 0.00000 -0.00009 -0.00020 -0.00030 -1.76601 D200 1.34744 -0.00001 -0.00006 -0.00030 -0.00036 1.34708 D201 0.21345 0.00000 -0.00007 -0.00018 -0.00025 0.21319 D202 -2.95659 0.00000 -0.00004 -0.00028 -0.00032 -2.95690 D203 1.60786 0.00000 0.00007 -0.00002 0.00005 1.60791 D204 -0.48948 0.00000 0.00008 -0.00002 0.00006 -0.48942 D205 -2.56279 0.00000 0.00006 0.00000 0.00007 -2.56272 D206 -0.45725 0.00000 0.00007 -0.00005 0.00003 -0.45722 D207 -2.55459 0.00000 0.00009 -0.00005 0.00004 -2.55455 D208 1.65529 0.00000 0.00007 -0.00003 0.00004 1.65534 D209 -2.56097 0.00000 0.00007 -0.00002 0.00005 -2.56092 D210 1.62487 0.00000 0.00009 -0.00002 0.00006 1.62493 D211 -0.44843 0.00000 0.00007 0.00000 0.00007 -0.44836 D212 1.16671 0.00000 -0.00011 -0.00013 -0.00024 1.16647 D213 -0.92246 0.00000 -0.00011 -0.00016 -0.00027 -0.92273 D214 -2.96049 0.00000 -0.00011 -0.00016 -0.00026 -2.96075 D215 0.58092 0.00000 0.00003 0.00004 0.00007 0.58099 D216 2.71455 0.00000 0.00004 0.00004 0.00008 2.71463 D217 -1.53348 0.00000 0.00002 0.00006 0.00007 -1.53341 D218 -0.61449 0.00000 -0.00004 0.00009 0.00005 -0.61445 D219 1.41300 0.00000 -0.00005 0.00001 -0.00003 1.41297 D220 -2.86283 0.00000 -0.00005 0.00000 -0.00004 -2.86287 D221 1.47600 0.00000 -0.00006 0.00007 0.00000 1.47601 D222 -2.77969 0.00000 -0.00007 -0.00001 -0.00008 -2.77976 D223 -0.77233 0.00000 -0.00007 -0.00002 -0.00009 -0.77242 D224 -2.69604 0.00000 -0.00008 0.00009 0.00001 -2.69603 D225 -0.66855 0.00000 -0.00008 0.00001 -0.00007 -0.66862 D226 1.33881 0.00000 -0.00008 0.00000 -0.00008 1.33873 D227 -2.93552 0.00000 0.00001 0.00003 0.00004 -2.93548 D228 -0.81158 0.00000 0.00002 0.00005 0.00007 -0.81151 D229 1.29106 0.00000 0.00000 0.00007 0.00008 1.29114 D230 -0.99833 0.00000 0.00006 0.00003 0.00009 -0.99824 D231 1.08854 0.00000 0.00006 0.00005 0.00012 1.08866 D232 -3.11547 0.00000 0.00007 0.00009 0.00016 -3.11531 D233 -3.02431 0.00000 0.00006 0.00012 0.00018 -3.02413 D234 -0.93744 0.00000 0.00007 0.00014 0.00020 -0.93724 D235 1.14173 0.00000 0.00007 0.00017 0.00024 1.14198 D236 1.21629 0.00000 0.00007 0.00008 0.00016 1.21644 D237 -2.98003 0.00000 0.00008 0.00010 0.00018 -2.97985 D238 -0.90086 0.00000 0.00008 0.00014 0.00022 -0.90063 D239 1.10934 0.00001 0.00002 0.00033 0.00036 1.10969 D240 -1.09987 0.00000 0.00003 0.00029 0.00031 -1.09956 D241 3.12849 0.00000 0.00003 0.00028 0.00031 3.12881 D242 -0.00842 0.00000 0.00007 -0.00001 0.00007 -0.00835 D243 -3.12181 0.00000 0.00004 0.00009 0.00013 -3.12168 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005317 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-3.732786D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:30:29 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 -7.564817 0.105836 0.898195 2 6 0 -5.977603 0.237084 -0.864531 3 6 0 -6.608198 1.581731 -1.263629 4 6 0 -8.129250 1.465660 -1.102560 5 6 0 -8.467872 0.821436 0.212047 6 1 0 -6.392805 1.737540 -2.330673 7 1 0 -8.541450 2.483497 -1.134448 8 1 0 -9.449542 0.956414 0.652910 9 1 0 -6.379583 -0.539467 -1.526824 10 8 0 -6.282437 -0.115646 0.481033 11 8 0 -4.571745 0.191922 -1.036758 12 8 0 -6.165120 2.659121 -0.469304 13 1 0 -5.275856 2.907103 -0.795191 14 8 0 -8.593960 0.700934 -2.227287 15 1 0 -9.484395 0.377825 -2.017783 16 6 0 -7.897466 -0.488123 2.242962 17 8 0 -7.276604 -1.615200 2.642627 18 8 0 -8.702986 0.047035 2.970932 19 6 0 -6.688072 -2.561133 1.726892 20 1 0 -6.749782 -3.522764 2.240333 21 1 0 -7.256241 -2.615686 0.793426 22 1 0 -5.648621 -2.316362 1.509601 23 6 0 -2.454809 -0.472919 -0.160448 24 6 0 -0.902364 1.274823 -0.575552 25 6 0 -1.750751 2.069686 0.444193 26 6 0 -3.237136 1.926702 0.099205 27 6 0 -3.683975 0.426675 0.066649 28 1 0 -1.948737 -0.608383 0.801471 29 1 0 -1.471708 3.129223 0.369066 30 1 0 -3.822832 2.460602 0.851617 31 1 0 -4.166719 0.155377 1.002327 32 1 0 -0.653558 1.891184 -1.442863 33 8 0 -1.574095 0.148826 -1.098682 34 8 0 0.295769 0.910209 0.095992 35 8 0 -1.590528 1.596295 1.774563 36 1 0 -0.637848 1.605309 1.961258 37 8 0 -3.473504 2.565387 -1.160617 38 1 0 -3.597276 1.849317 -1.810240 39 6 0 -2.863287 -1.866450 -0.620030 40 8 0 -2.245040 -2.265054 -1.736067 41 8 0 -3.649734 -2.541148 0.011300 42 6 0 -2.581757 -3.592692 -2.182766 43 1 0 -3.650096 -3.659007 -2.402718 44 1 0 -1.991085 -3.751815 -3.084535 45 1 0 -2.325964 -4.328270 -1.416303 46 6 0 2.659340 0.881222 -0.444176 47 6 0 3.631112 -1.040649 0.547623 48 6 0 2.717714 -1.825217 -0.431462 49 6 0 1.294554 -1.264793 -0.380452 50 6 0 1.282184 0.261553 -0.723266 51 1 0 3.304503 0.647434 -1.302128 52 1 0 2.694238 -2.868202 -0.089168 53 1 0 0.672441 -1.791003 -1.113843 54 1 0 1.033489 0.404989 -1.776386 55 1 0 3.597316 -1.483305 1.545540 56 8 0 3.216474 0.310707 0.739557 57 8 0 4.939902 -1.078106 0.027476 58 8 0 3.167927 -1.744846 -1.771243 59 1 0 4.048587 -2.158311 -1.790448 60 8 0 0.809251 -1.504233 0.932602 61 1 0 0.345264 -0.691066 1.197079 62 6 0 2.597997 2.398800 -0.350096 63 8 0 3.434632 2.897934 0.574969 64 8 0 1.906925 3.072600 -1.082590 65 6 0 3.458183 4.337198 0.671494 66 1 0 3.785255 4.775758 -0.274170 67 1 0 2.463920 4.716321 0.918627 68 1 0 4.165938 4.561284 1.469013 69 6 0 7.234220 -1.819844 0.241069 70 6 0 7.542994 0.363806 -0.753246 71 6 0 6.842136 1.116510 0.397410 72 6 0 6.436710 0.158941 1.531476 73 6 0 6.012349 -1.203722 0.963658 74 1 0 7.791627 -2.417091 0.971998 75 1 0 5.941964 1.602844 -0.002306 76 1 0 7.332941 -0.011895 2.139325 77 1 0 5.700921 -1.866476 1.779276 78 1 0 6.808212 0.060029 -1.507671 79 8 0 8.169377 -0.842516 -0.226849 80 8 0 8.511351 1.111878 -1.376195 81 1 0 8.906998 1.681379 -0.689636 82 8 0 7.752357 2.099971 0.879538 83 1 0 7.389816 2.439071 1.713969 84 8 0 5.493892 0.759955 2.396970 85 1 0 4.680226 0.938469 1.881724 86 6 0 6.842342 -2.776457 -0.907900 87 8 0 7.629936 -2.661593 -1.986493 88 8 0 5.936227 -3.574087 -0.837141 89 1 0 8.289407 -1.961956 -1.779844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1357157 0.0220247 0.0207530 Leave Link 202 at Sat Mar 29 13:30:29 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 7737.1156788863 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:30:29 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= 1.02D-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= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:30:31 2014, MaxMem= 1048576000 cpu: 21.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:30:32 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= -0.000007 -0.000076 0.000089 Rot= 1.000000 0.000022 0.000002 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:30:33 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= -2856.96978611306 DIIS: error= 2.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96978611306 IErMin= 1 ErrMin= 2.43D-05 ErrMax= 2.43D-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= 1.363 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=1.66D-04 OVMax= 2.34D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 E= -2856.96978883155 Delta-E= -0.000002718496 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96978883155 IErMin= 2 ErrMin= 2.89D-06 ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-01 0.106D+01 Coeff: -0.601D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=2.80D-05 DE=-2.72D-06 OVMax= 4.26D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.94D-07 CP: 1.00D+00 1.07D+00 E= -2856.96978883534 Delta-E= -0.000000003785 Rises=F Damp=F DIIS: error= 6.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96978883534 IErMin= 2 ErrMin= 2.89D-06 ErrMax= 6.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-08 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.644D+00 0.402D+00 Coeff: -0.463D-01 0.644D+00 0.402D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=2.50D-05 DE=-3.79D-09 OVMax= 3.82D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.08D+00 4.98D-01 E= -2856.96978886421 Delta-E= -0.000000028873 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978886421 IErMin= 4 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.213D+00 0.232D+00 0.572D+00 Coeff: -0.169D-01 0.213D+00 0.232D+00 0.572D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=8.44D-06 DE=-2.89D-08 OVMax= 1.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 1.00D+00 1.09D+00 5.37D-01 7.01D-01 E= -2856.96978886619 Delta-E= -0.000000001975 Rises=F Damp=F DIIS: error= 7.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978886619 IErMin= 5 ErrMin= 7.11D-07 ErrMax= 7.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 2.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02 0.556D-01 0.970D-01 0.357D+00 0.495D+00 Coeff: -0.494D-02 0.556D-01 0.970D-01 0.357D+00 0.495D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=2.44D-06 DE=-1.98D-09 OVMax= 3.33D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.09D+00 5.50D-01 7.61D-01 6.62D-01 E= -2856.96978886671 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 9.47D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96978886671 IErMin= 6 ErrMin= 9.47D-08 ErrMax= 9.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 5.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-03 0.204D-02 0.204D-01 0.107D+00 0.238D+00 0.632D+00 Coeff: -0.448D-03 0.204D-02 0.204D-01 0.107D+00 0.238D+00 0.632D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=6.98D-07 DE=-5.28D-10 OVMax= 7.23D-07 SCF Done: E(RB3LYP) = -2856.96978887 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0086 KE= 2.832477980865D+03 PE=-2.216640564901D+04 EE= 8.739842200387D+03 Leave Link 502 at Sat Mar 29 13:32:30 2014, MaxMem= 1048576000 cpu: 929.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:32:31 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:32:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:33:26 2014, MaxMem= 1048576000 cpu: 436.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63903057D+00 5.66406424D-01-5.87303266D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002445 0.000002767 0.000004386 2 6 -0.000006295 -0.000005204 0.000006276 3 6 -0.000003454 0.000005378 -0.000004032 4 6 0.000002766 0.000004378 -0.000005438 5 6 -0.000002928 0.000000595 0.000002330 6 1 0.000000517 -0.000000083 0.000000128 7 1 -0.000000290 -0.000001517 -0.000002039 8 1 0.000001975 0.000002746 -0.000000459 9 1 0.000004966 0.000001755 0.000002770 10 8 0.000001571 -0.000001664 -0.000007537 11 8 0.000003636 0.000003762 -0.000004721 12 8 0.000003904 -0.000002429 -0.000004327 13 1 -0.000001980 0.000000567 -0.000000194 14 8 0.000000999 0.000003153 -0.000000224 15 1 0.000000450 -0.000000097 -0.000000770 16 6 -0.000008464 0.000001372 -0.000002633 17 8 0.000005202 0.000005221 0.000003407 18 8 0.000002613 0.000001931 -0.000003130 19 6 -0.000001549 -0.000002069 -0.000003860 20 1 -0.000000900 0.000002405 -0.000000531 21 1 0.000000151 0.000001506 0.000001482 22 1 -0.000001454 0.000001648 0.000001436 23 6 -0.000000639 -0.000001512 0.000000993 24 6 -0.000014093 -0.000004301 -0.000014435 25 6 -0.000002841 0.000008302 0.000002995 26 6 0.000000080 0.000000605 0.000001912 27 6 0.000000605 -0.000000871 0.000004620 28 1 0.000000426 0.000001133 -0.000000171 29 1 0.000000787 -0.000002666 -0.000001859 30 1 -0.000001177 -0.000003166 -0.000002603 31 1 -0.000000110 0.000000269 -0.000002615 32 1 0.000000626 -0.000000338 0.000002575 33 8 0.000007439 0.000003136 0.000005022 34 8 0.000012964 -0.000007003 0.000000481 35 8 0.000001307 -0.000000186 -0.000000932 36 1 -0.000001978 0.000001707 -0.000000787 37 8 0.000010341 0.000006937 -0.000005240 38 1 -0.000006443 -0.000002105 0.000000868 39 6 0.000002558 0.000000877 -0.000006670 40 8 -0.000002182 0.000000853 0.000006887 41 8 -0.000000783 0.000000515 0.000001430 42 6 0.000000311 -0.000001446 -0.000000712 43 1 0.000001041 -0.000000168 0.000001226 44 1 -0.000001252 -0.000000839 0.000002335 45 1 -0.000000841 0.000000912 0.000000197 46 6 -0.000005082 -0.000000436 -0.000004159 47 6 0.000014918 -0.000008837 -0.000007698 48 6 -0.000009286 -0.000000281 0.000008730 49 6 0.000002692 -0.000005687 0.000001553 50 6 0.000001452 0.000006133 0.000001544 51 1 -0.000000609 -0.000001036 0.000001449 52 1 0.000001585 0.000001971 -0.000000727 53 1 -0.000000116 0.000002342 0.000000308 54 1 -0.000000420 -0.000001463 0.000000242 55 1 -0.000003644 0.000001472 -0.000000920 56 8 -0.000002617 0.000008903 0.000003151 57 8 -0.000012463 -0.000006358 0.000001158 58 8 0.000002755 -0.000003752 -0.000010293 59 1 -0.000005430 0.000003536 0.000003134 60 8 -0.000004424 0.000005729 -0.000002379 61 1 0.000002700 -0.000004020 0.000004382 62 6 -0.000003427 0.000000274 -0.000009955 63 8 0.000003181 -0.000003094 0.000005737 64 8 -0.000000640 -0.000005202 0.000002022 65 6 0.000002037 0.000002641 -0.000001816 66 1 -0.000000819 -0.000001191 -0.000000062 67 1 0.000002003 -0.000000544 -0.000001156 68 1 -0.000000618 -0.000000920 -0.000001625 69 6 0.000006513 0.000000651 0.000004872 70 6 0.000005371 -0.000001994 0.000011573 71 6 -0.000006702 -0.000010388 0.000003780 72 6 -0.000005876 -0.000004467 0.000004805 73 6 0.000007924 -0.000000497 0.000003188 74 1 -0.000003806 0.000000176 0.000002807 75 1 -0.000000332 -0.000001088 -0.000001621 76 1 -0.000001762 -0.000002283 -0.000001676 77 1 0.000000179 0.000000765 0.000000451 78 1 -0.000000621 -0.000000294 0.000000428 79 8 -0.000007849 0.000007822 -0.000002365 80 8 0.000002506 0.000004444 0.000009750 81 1 0.000000182 -0.000004108 -0.000008786 82 8 0.000012367 0.000001464 -0.000008770 83 1 -0.000004285 -0.000002786 0.000003580 84 8 0.000016811 0.000008921 -0.000001417 85 1 -0.000006686 -0.000006576 0.000001119 86 6 -0.000014083 -0.000006175 0.000004908 87 8 0.000003512 -0.000002872 -0.000006213 88 8 0.000011126 0.000005385 0.000003625 89 1 -0.000003356 -0.000003050 0.000005501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016811 RMS 0.000004590 Leave Link 716 at Sat Mar 29 13:33:26 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 0.000017579 RMS 0.000002775 Search for a local minimum. Step number 56 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27754D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 51 52 53 54 55 56 DE= -4.72D-08 DEPred=-3.73D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.24D-03 DXMaxT set to 3.51D-01 ITU= 0 0 0 0 0 1 1 1 0 1 1 0 -1 0 -1 1 0 0 1 -1 ITU= -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00143 0.00181 0.00215 0.00306 0.00383 Eigenvalues --- 0.00453 0.00521 0.00554 0.00610 0.00626 Eigenvalues --- 0.00660 0.00729 0.00817 0.00866 0.00913 Eigenvalues --- 0.01099 0.01155 0.01260 0.01292 0.01324 Eigenvalues --- 0.01386 0.01423 0.01445 0.01499 0.01558 Eigenvalues --- 0.01568 0.01589 0.01644 0.01796 0.01852 Eigenvalues --- 0.02011 0.02038 0.02165 0.02206 0.02337 Eigenvalues --- 0.02354 0.02572 0.02987 0.03096 0.03152 Eigenvalues --- 0.03276 0.03569 0.03795 0.03843 0.03878 Eigenvalues --- 0.04169 0.04360 0.04440 0.04506 0.04574 Eigenvalues --- 0.04642 0.04675 0.04758 0.04798 0.04882 Eigenvalues --- 0.04924 0.04994 0.05021 0.05092 0.05152 Eigenvalues --- 0.05208 0.05271 0.05396 0.05418 0.05485 Eigenvalues --- 0.05576 0.05730 0.05769 0.05897 0.06075 Eigenvalues --- 0.06096 0.06139 0.06247 0.06291 0.06415 Eigenvalues --- 0.06670 0.06717 0.06781 0.06836 0.06946 Eigenvalues --- 0.07059 0.07097 0.07166 0.07305 0.07403 Eigenvalues --- 0.07486 0.07531 0.07765 0.08005 0.08241 Eigenvalues --- 0.08566 0.08820 0.08859 0.09046 0.09643 Eigenvalues --- 0.09904 0.09987 0.10073 0.10243 0.10245 Eigenvalues --- 0.10472 0.10673 0.10698 0.10728 0.10894 Eigenvalues --- 0.11568 0.11664 0.12511 0.12769 0.13356 Eigenvalues --- 0.14512 0.15304 0.15609 0.15818 0.15948 Eigenvalues --- 0.15973 0.15987 0.15989 0.16001 0.16004 Eigenvalues --- 0.16013 0.16024 0.16032 0.16063 0.16106 Eigenvalues --- 0.16169 0.16229 0.16350 0.16487 0.16684 Eigenvalues --- 0.16818 0.16972 0.17138 0.17318 0.17514 Eigenvalues --- 0.17680 0.18323 0.18554 0.18644 0.19130 Eigenvalues --- 0.19382 0.19836 0.20373 0.20563 0.20825 Eigenvalues --- 0.21221 0.21562 0.22040 0.22534 0.23454 Eigenvalues --- 0.23542 0.23842 0.24002 0.24816 0.24937 Eigenvalues --- 0.24972 0.25027 0.25105 0.25204 0.25312 Eigenvalues --- 0.25687 0.25803 0.26052 0.26268 0.26490 Eigenvalues --- 0.26930 0.27131 0.27363 0.27488 0.27922 Eigenvalues --- 0.28010 0.28194 0.28261 0.28582 0.28713 Eigenvalues --- 0.29589 0.29825 0.30117 0.30232 0.30466 Eigenvalues --- 0.30523 0.30551 0.30632 0.30659 0.30697 Eigenvalues --- 0.30721 0.30831 0.30884 0.30913 0.31006 Eigenvalues --- 0.31083 0.31118 0.31151 0.31163 0.31255 Eigenvalues --- 0.31325 0.31463 0.31588 0.31694 0.31757 Eigenvalues --- 0.31780 0.31833 0.31930 0.31935 0.31947 Eigenvalues --- 0.31956 0.32139 0.32544 0.32859 0.33563 Eigenvalues --- 0.33954 0.34334 0.35054 0.36706 0.37749 Eigenvalues --- 0.38411 0.38854 0.40447 0.40657 0.40814 Eigenvalues --- 0.40987 0.41005 0.41281 0.41676 0.41753 Eigenvalues --- 0.42068 0.42258 0.42693 0.43049 0.43429 Eigenvalues --- 0.43838 0.44080 0.44352 0.44703 0.45161 Eigenvalues --- 0.45466 0.46438 0.46743 0.48855 0.51334 Eigenvalues --- 0.52133 0.52234 0.52872 0.52970 0.53194 Eigenvalues --- 0.53359 0.53580 0.53647 0.53818 0.53984 Eigenvalues --- 0.54260 0.54430 0.54695 0.55142 0.56109 Eigenvalues --- 0.69858 0.77744 0.88035 0.89978 0.90293 Eigenvalues --- 0.90452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-8.30208667D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.08D-07 SmlDif= 1.00D-05 RMS Error= 0.9816689482D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.26919 -0.04549 -0.24511 -0.07297 0.09438 Iteration 1 RMS(Cart)= 0.00071067 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.97D-03 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R2 2.58249 0.00000 0.00000 0.00001 0.00001 2.58250 R3 2.84831 0.00000 0.00000 -0.00001 -0.00001 2.84831 R4 2.90613 0.00000 0.00000 0.00000 0.00001 2.90614 R5 2.07290 0.00000 0.00000 -0.00001 -0.00001 2.07288 R6 2.69104 0.00000 -0.00001 0.00000 -0.00002 2.69102 R7 2.67791 0.00000 0.00001 0.00001 0.00002 2.67793 R8 2.89875 0.00000 0.00001 0.00000 0.00001 2.89876 R9 2.07806 0.00000 -0.00001 0.00000 -0.00001 2.07805 R10 2.66447 0.00000 0.00001 -0.00001 0.00000 2.66447 R11 2.83955 0.00000 0.00000 0.00001 0.00001 2.83956 R12 2.07605 0.00000 0.00000 0.00000 -0.00001 2.07604 R13 2.71606 0.00000 0.00000 0.00000 0.00000 2.71606 R14 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R15 2.71276 0.00000 -0.00001 -0.00001 -0.00002 2.71274 R16 1.85009 0.00000 0.00000 0.00000 0.00000 1.85009 R17 1.83329 0.00000 0.00000 0.00000 0.00000 1.83329 R18 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R19 2.28742 0.00000 0.00000 0.00000 0.00000 2.28742 R20 2.72522 0.00000 0.00001 0.00000 0.00001 2.72523 R21 2.06332 0.00000 0.00000 0.00000 -0.00001 2.06331 R22 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R23 2.05936 0.00000 0.00000 0.00000 -0.00001 2.05935 R24 2.91023 0.00000 -0.00002 0.00000 -0.00002 2.91021 R25 2.06987 0.00000 0.00000 0.00000 -0.00001 2.06986 R26 2.70073 0.00000 0.00002 0.00001 0.00002 2.70075 R27 2.87835 0.00000 0.00001 -0.00001 0.00000 2.87834 R28 2.92233 0.00000 0.00000 0.00001 0.00002 2.92235 R29 2.06494 0.00000 0.00000 0.00000 -0.00001 2.06493 R30 2.66763 -0.00001 -0.00003 -0.00002 -0.00005 2.66759 R31 2.68543 0.00001 0.00003 0.00002 0.00005 2.68548 R32 2.89616 0.00000 0.00001 -0.00001 0.00000 2.89615 R33 2.07537 0.00000 0.00000 -0.00001 -0.00001 2.07536 R34 2.68558 0.00000 0.00001 0.00000 0.00000 2.68558 R35 2.95838 0.00000 0.00000 0.00001 0.00001 2.95838 R36 2.06509 0.00000 0.00000 0.00000 -0.00001 2.06509 R37 2.70630 0.00000 -0.00001 0.00000 -0.00001 2.70629 R38 2.05463 0.00000 0.00000 -0.00001 0.00000 2.05462 R39 2.71553 -0.00001 0.00001 -0.00001 0.00000 2.71552 R40 1.83463 0.00000 0.00001 0.00000 0.00000 1.83463 R41 1.84196 0.00000 0.00001 0.00000 0.00000 1.84196 R42 2.52592 -0.00001 0.00000 -0.00001 0.00000 2.52591 R43 2.29296 0.00000 -0.00001 0.00000 0.00000 2.29295 R44 2.72248 0.00000 0.00000 0.00000 0.00000 2.72248 R45 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R46 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R47 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R48 2.90209 -0.00001 -0.00001 -0.00001 -0.00002 2.90207 R49 2.07610 0.00000 0.00000 -0.00001 -0.00001 2.07608 R50 2.69716 0.00000 0.00002 0.00001 0.00002 2.69718 R51 2.87565 -0.00001 0.00000 -0.00001 -0.00001 2.87564 R52 2.93270 0.00001 -0.00004 -0.00002 -0.00005 2.93265 R53 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R54 2.69571 0.00001 0.00003 0.00003 0.00005 2.69576 R55 2.66236 0.00000 -0.00004 -0.00001 -0.00004 2.66232 R56 2.89200 0.00000 0.00000 0.00000 0.00000 2.89200 R57 2.07486 0.00000 -0.00001 -0.00001 -0.00002 2.07484 R58 2.67526 0.00001 0.00003 0.00003 0.00007 2.67533 R59 2.95632 0.00000 0.00004 0.00000 0.00004 2.95636 R60 2.07163 0.00000 0.00000 -0.00001 -0.00001 2.07162 R61 2.68378 0.00000 -0.00005 0.00000 -0.00005 2.68374 R62 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R63 2.70063 0.00002 0.00003 0.00006 0.00009 2.70072 R64 1.83885 -0.00001 -0.00002 -0.00002 -0.00003 1.83882 R65 1.83846 0.00000 0.00000 0.00000 -0.00001 1.83845 R66 2.53874 0.00001 -0.00001 0.00000 -0.00001 2.53873 R67 2.28972 0.00000 0.00000 0.00000 0.00000 2.28971 R68 2.72629 0.00000 0.00000 0.00000 0.00000 2.72629 R69 2.06456 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06436 0.00000 0.00000 -0.00001 -0.00001 2.06436 R71 2.05899 0.00000 0.00000 0.00000 -0.00001 2.05899 R72 2.92432 0.00000 -0.00004 -0.00003 -0.00007 2.92426 R73 2.07153 0.00000 0.00000 0.00000 0.00000 2.07152 R74 2.70478 0.00000 0.00000 0.00001 0.00000 2.70478 R75 2.92072 0.00000 -0.00002 -0.00002 -0.00003 2.92068 R76 2.91641 -0.00001 0.00005 -0.00002 0.00003 2.91644 R77 2.07125 0.00000 -0.00001 0.00000 -0.00001 2.07124 R78 2.75451 -0.00001 0.00002 -0.00002 0.00000 2.75451 R79 2.59478 0.00000 -0.00001 0.00000 -0.00001 2.59477 R80 2.90761 0.00000 -0.00001 -0.00001 -0.00001 2.90760 R81 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 R82 2.69121 0.00000 -0.00002 0.00001 -0.00001 2.69120 R83 2.90265 0.00000 -0.00001 0.00000 -0.00001 2.90264 R84 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R85 2.67194 -0.00001 -0.00003 -0.00002 -0.00005 2.67190 R86 2.07135 0.00000 -0.00001 0.00000 -0.00001 2.07134 R87 1.84404 -0.00001 0.00000 -0.00001 -0.00001 1.84403 R88 1.83479 0.00000 0.00000 0.00001 0.00001 1.83480 R89 1.85097 0.00000 0.00000 0.00001 0.00001 1.85098 R90 2.53312 0.00000 0.00000 0.00001 0.00001 2.53313 R91 2.28514 -0.00001 0.00000 -0.00002 -0.00002 2.28511 R92 1.85838 0.00000 0.00000 0.00000 -0.00001 1.85837 A1 2.16784 0.00000 -0.00001 0.00000 -0.00001 2.16783 A2 2.11549 0.00000 0.00002 0.00000 0.00002 2.11550 A3 1.99938 0.00000 -0.00001 0.00000 -0.00001 1.99937 A4 1.88813 0.00000 0.00003 0.00002 0.00005 1.88818 A5 1.95413 0.00000 -0.00001 -0.00001 -0.00002 1.95411 A6 1.98572 0.00000 -0.00002 -0.00003 -0.00005 1.98567 A7 1.89305 0.00000 0.00001 -0.00001 0.00001 1.89305 A8 1.84171 0.00000 0.00001 0.00001 0.00001 1.84173 A9 1.89580 0.00000 -0.00001 0.00002 0.00001 1.89581 A10 1.88934 0.00000 -0.00001 0.00001 0.00000 1.88935 A11 1.87066 0.00000 0.00002 0.00000 0.00002 1.87068 A12 1.97475 0.00000 -0.00001 -0.00003 -0.00003 1.97472 A13 1.88266 0.00000 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3.02157 0.00000 0.00003 0.00010 0.00013 3.02170 D162 1.08635 0.00000 0.00014 -0.00022 -0.00009 1.08626 D163 -3.07866 0.00000 0.00013 -0.00025 -0.00012 -3.07878 D164 -1.00770 0.00000 0.00014 -0.00021 -0.00007 -1.00777 D165 -2.49870 0.00000 0.00008 0.00002 0.00010 -2.49859 D166 -0.40829 0.00000 0.00005 0.00002 0.00008 -0.40821 D167 1.69165 0.00000 0.00007 0.00003 0.00010 1.69175 D168 1.68990 0.00000 0.00014 0.00002 0.00016 1.69006 D169 -2.50288 0.00000 0.00011 0.00002 0.00013 -2.50274 D170 -0.40294 0.00000 0.00013 0.00003 0.00016 -0.40278 D171 -0.42780 0.00000 0.00012 0.00004 0.00016 -0.42764 D172 1.66261 0.00000 0.00009 0.00004 0.00013 1.66274 D173 -2.52064 0.00000 0.00010 0.00005 0.00016 -2.52048 D174 2.40120 0.00000 -0.00016 -0.00030 -0.00047 2.40073 D175 0.28622 0.00000 -0.00016 -0.00029 -0.00045 0.28576 D176 -1.81507 0.00000 -0.00017 -0.00027 -0.00044 -1.81551 D177 2.72323 0.00000 -0.00020 0.00000 -0.00019 2.72304 D178 -1.48174 0.00000 -0.00019 -0.00006 -0.00025 -1.48199 D179 0.64296 0.00000 -0.00022 0.00001 -0.00021 0.64275 D180 3.10033 0.00000 -0.00001 0.00000 0.00000 3.10033 D181 0.01503 0.00000 0.00000 0.00002 0.00002 0.01505 D182 -1.06780 0.00000 -0.00001 -0.00027 -0.00027 -1.06808 D183 1.03920 0.00000 -0.00001 -0.00027 -0.00028 1.03892 D184 3.12556 0.00000 -0.00001 -0.00026 -0.00027 3.12529 D185 -2.59007 0.00000 -0.00012 -0.00029 -0.00041 -2.59048 D186 1.57289 0.00000 -0.00010 -0.00032 -0.00042 1.57247 D187 -0.51223 0.00000 -0.00012 -0.00029 -0.00041 -0.51264 D188 1.67284 0.00000 -0.00011 -0.00030 -0.00041 1.67243 D189 -0.44739 0.00000 -0.00010 -0.00033 -0.00042 -0.44782 D190 -2.53251 0.00000 -0.00011 -0.00030 -0.00041 -2.53293 D191 -0.53394 0.00000 -0.00013 -0.00034 -0.00047 -0.53441 D192 -2.65417 -0.00001 -0.00012 -0.00036 -0.00048 -2.65465 D193 1.54390 0.00000 -0.00013 -0.00034 -0.00047 1.54343 D194 -0.66788 0.00000 0.00012 0.00028 0.00040 -0.66748 D195 -2.71836 0.00000 0.00013 0.00030 0.00044 -2.71792 D196 1.56600 0.00000 0.00013 0.00028 0.00041 1.56641 D197 2.44906 0.00000 -0.00007 -0.00017 -0.00024 2.44881 D198 -0.72104 0.00000 -0.00007 -0.00015 -0.00022 -0.72126 D199 -1.76601 0.00000 -0.00009 -0.00023 -0.00032 -1.76633 D200 1.34708 0.00000 -0.00009 -0.00021 -0.00030 1.34678 D201 0.21319 0.00000 -0.00009 -0.00019 -0.00028 0.21292 D202 -2.95690 0.00000 -0.00009 -0.00016 -0.00025 -2.95715 D203 1.60791 0.00000 0.00009 -0.00007 0.00002 1.60794 D204 -0.48942 0.00000 0.00009 -0.00007 0.00003 -0.48940 D205 -2.56272 0.00000 0.00009 -0.00007 0.00002 -2.56270 D206 -0.45722 0.00000 0.00009 -0.00008 0.00001 -0.45721 D207 -2.55455 0.00000 0.00009 -0.00008 0.00001 -2.55454 D208 1.65534 0.00000 0.00009 -0.00009 0.00000 1.65534 D209 -2.56092 0.00000 0.00009 -0.00008 0.00002 -2.56090 D210 1.62493 0.00000 0.00010 -0.00008 0.00002 1.62495 D211 -0.44836 0.00000 0.00009 -0.00008 0.00001 -0.44835 D212 1.16647 0.00000 -0.00013 -0.00006 -0.00019 1.16628 D213 -0.92273 0.00000 -0.00014 -0.00006 -0.00020 -0.92293 D214 -2.96075 0.00000 -0.00013 -0.00006 -0.00019 -2.96094 D215 0.58099 0.00000 0.00004 0.00001 0.00006 0.58105 D216 2.71463 0.00000 0.00005 0.00001 0.00005 2.71468 D217 -1.53341 0.00000 0.00003 0.00002 0.00006 -1.53335 D218 -0.61445 0.00000 -0.00004 0.00001 -0.00003 -0.61447 D219 1.41297 0.00000 -0.00007 -0.00006 -0.00013 1.41284 D220 -2.86287 -0.00001 -0.00008 -0.00009 -0.00017 -2.86304 D221 1.47601 0.00000 -0.00007 0.00002 -0.00005 1.47595 D222 -2.77976 0.00000 -0.00010 -0.00006 -0.00016 -2.77992 D223 -0.77242 0.00000 -0.00010 -0.00009 -0.00019 -0.77261 D224 -2.69603 0.00000 -0.00006 0.00003 -0.00003 -2.69607 D225 -0.66862 0.00000 -0.00009 -0.00005 -0.00014 -0.66876 D226 1.33873 0.00000 -0.00010 -0.00008 -0.00017 1.33855 D227 -2.93548 0.00000 0.00012 0.00009 0.00020 -2.93528 D228 -0.81151 0.00000 0.00013 0.00007 0.00019 -0.81131 D229 1.29114 0.00000 0.00013 0.00008 0.00022 1.29136 D230 -0.99824 0.00000 0.00005 0.00020 0.00024 -0.99800 D231 1.08866 0.00000 0.00006 0.00019 0.00025 1.08891 D232 -3.11531 0.00000 0.00009 0.00014 0.00023 -3.11509 D233 -3.02413 0.00000 0.00008 0.00025 0.00033 -3.02380 D234 -0.93724 0.00000 0.00009 0.00025 0.00034 -0.93690 D235 1.14198 0.00000 0.00012 0.00020 0.00032 1.14230 D236 1.21644 0.00000 0.00007 0.00026 0.00033 1.21677 D237 -2.97985 0.00000 0.00008 0.00025 0.00033 -2.97952 D238 -0.90063 0.00000 0.00011 0.00021 0.00031 -0.90032 D239 1.10969 0.00001 0.00022 0.00019 0.00041 1.11010 D240 -1.09956 0.00000 0.00020 0.00015 0.00035 -1.09921 D241 3.12881 0.00000 0.00020 0.00017 0.00037 3.12917 D242 -0.00835 0.00000 0.00004 0.00010 0.00015 -0.00820 D243 -3.12168 0.00000 0.00005 0.00008 0.00012 -3.12156 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004966 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-2.394549D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:33:26 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 -7.564755 0.105643 0.898351 2 6 0 -5.977609 0.237076 -0.864404 3 6 0 -6.608292 1.581706 -1.263438 4 6 0 -8.129336 1.465550 -1.102316 5 6 0 -8.467884 0.821195 0.212250 6 1 0 -6.392947 1.737588 -2.330476 7 1 0 -8.541596 2.483362 -1.134092 8 1 0 -9.449556 0.956064 0.653140 9 1 0 -6.379557 -0.539508 -1.526668 10 8 0 -6.282345 -0.115659 0.481171 11 8 0 -4.571745 0.192059 -1.036709 12 8 0 -6.165234 2.659060 -0.469058 13 1 0 -5.275956 2.907070 -0.794885 14 8 0 -8.594056 0.700917 -2.227100 15 1 0 -9.484352 0.377501 -2.017479 16 6 0 -7.897319 -0.488440 2.243081 17 8 0 -7.276467 -1.615584 2.642572 18 8 0 -8.702754 0.046677 2.971171 19 6 0 -6.687980 -2.561390 1.726672 20 1 0 -6.749578 -3.523072 2.240022 21 1 0 -7.256259 -2.615876 0.793270 22 1 0 -5.648570 -2.316544 1.509288 23 6 0 -2.454748 -0.472817 -0.160528 24 6 0 -0.902468 1.275114 -0.575478 25 6 0 -1.750838 2.069720 0.444494 26 6 0 -3.237219 1.926711 0.099505 27 6 0 -3.683964 0.426656 0.066705 28 1 0 -1.948656 -0.608348 0.801366 29 1 0 -1.471863 3.129285 0.369578 30 1 0 -3.822968 2.460453 0.851982 31 1 0 -4.166665 0.155170 1.002347 32 1 0 -0.653834 1.891657 -1.442707 33 8 0 -1.574075 0.149116 -1.098697 34 8 0 0.295828 0.910574 0.095867 35 8 0 -1.590524 1.596042 1.774753 36 1 0 -0.637846 1.605262 1.961455 37 8 0 -3.473575 2.565581 -1.160221 38 1 0 -3.597479 1.849597 -1.809915 39 6 0 -2.863099 -1.866331 -0.620275 40 8 0 -2.244550 -2.264884 -1.736161 41 8 0 -3.649669 -2.541072 0.010850 42 6 0 -2.581071 -3.592539 -2.182958 43 1 0 -3.649344 -3.658911 -2.403208 44 1 0 -1.990145 -3.751631 -3.084561 45 1 0 -2.325453 -4.328103 -1.416427 46 6 0 2.659322 0.881624 -0.444436 47 6 0 3.630956 -1.040566 0.547084 48 6 0 2.717647 -1.824764 -0.432336 49 6 0 1.294471 -1.264390 -0.381204 50 6 0 1.282147 0.262067 -0.723620 51 1 0 3.304455 0.648008 -1.302446 52 1 0 2.694248 -2.867893 -0.090504 53 1 0 0.672412 -1.790378 -1.114795 54 1 0 1.033389 0.405795 -1.776683 55 1 0 3.596767 -1.483391 1.544913 56 8 0 3.216443 0.310834 0.739186 57 8 0 4.939878 -1.078201 0.027345 58 8 0 3.167913 -1.743800 -1.772103 59 1 0 4.048613 -2.157130 -1.791418 60 8 0 0.809064 -1.504184 0.931721 61 1 0 0.345413 -0.690954 1.196585 62 6 0 2.598003 2.399175 -0.350003 63 8 0 3.434532 2.898063 0.575282 64 8 0 1.907045 3.073140 -1.082449 65 6 0 3.458120 4.337303 0.672162 66 1 0 3.785594 4.776065 -0.273268 67 1 0 2.463781 4.716422 0.918982 68 1 0 4.165572 4.561154 1.470012 69 6 0 7.234077 -1.820080 0.242126 70 6 0 7.542996 0.363008 -0.753570 71 6 0 6.842077 1.116383 0.396630 72 6 0 6.436484 0.159441 1.531156 73 6 0 6.012059 -1.203453 0.963958 74 1 0 7.791374 -2.416639 0.973700 75 1 0 5.941979 1.602559 -0.003451 76 1 0 7.332702 -0.011223 2.139075 77 1 0 5.700277 -1.865728 1.779823 78 1 0 6.808274 0.058900 -1.507914 79 8 0 8.169241 -0.843083 -0.226477 80 8 0 8.511475 1.110669 -1.376812 81 1 0 8.907145 1.680469 -0.690520 82 8 0 7.752308 2.100034 0.878331 83 1 0 7.389763 2.439443 1.712642 84 8 0 5.493808 0.761023 2.396371 85 1 0 4.680013 0.939110 1.881169 86 6 0 6.842437 -2.777757 -0.906013 87 8 0 7.629961 -2.663607 -1.984741 88 8 0 5.936523 -3.575531 -0.834513 89 1 0 8.289320 -1.963712 -1.778626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1357085 0.0220252 0.0207529 Leave Link 202 at Sat Mar 29 13:33:26 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 7737.1105509893 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:33:26 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:33:29 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:33:29 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000018 -0.000064 0.000066 Rot= 1.000000 0.000023 0.000002 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:33:31 2014, MaxMem= 1048576000 cpu: 15.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96978674447 DIIS: error= 1.95D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96978674447 IErMin= 1 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=1.53D-04 OVMax= 2.28D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 E= -2856.96978886935 Delta-E= -0.000002124883 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96978886935 IErMin= 2 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-01 0.106D+01 Coeff: -0.590D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=2.56D-05 DE=-2.12D-06 OVMax= 3.85D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.68D-07 CP: 1.00D+00 1.07D+00 E= -2856.96978887494 Delta-E= -0.000000005592 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96978887494 IErMin= 2 ErrMin= 2.71D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.628D+00 0.418D+00 Coeff: -0.455D-01 0.628D+00 0.418D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=1.85D-05 DE=-5.59D-09 OVMax= 2.75D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.08D+00 5.09D-01 E= -2856.96978889623 Delta-E= -0.000000021288 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978889623 IErMin= 4 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.206D+00 0.230D+00 0.581D+00 Coeff: -0.166D-01 0.206D+00 0.230D+00 0.581D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=7.50D-06 DE=-2.13D-08 OVMax= 1.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.72D-08 CP: 1.00D+00 1.09D+00 5.46D-01 7.26D-01 E= -2856.96978889742 Delta-E= -0.000000001195 Rises=F Damp=F DIIS: error= 8.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978889742 IErMin= 5 ErrMin= 8.36D-07 ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02 0.568D-01 0.992D-01 0.383D+00 0.466D+00 Coeff: -0.514D-02 0.568D-01 0.992D-01 0.383D+00 0.466D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.77D-06 DE=-1.20D-09 OVMax= 4.05D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.09D+00 5.58D-01 7.92D-01 6.26D-01 E= -2856.96978889771 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96978889771 IErMin= 6 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 4.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-03 0.890D-03 0.196D-01 0.114D+00 0.227D+00 0.639D+00 Coeff: -0.389D-03 0.890D-03 0.196D-01 0.114D+00 0.227D+00 0.639D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.05D-09 MaxDP=6.20D-07 DE=-2.91D-10 OVMax= 7.42D-07 SCF Done: E(RB3LYP) = -2856.96978890 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0086 KE= 2.832478124758D+03 PE=-2.216639441754D+04 EE= 8.739835952898D+03 Leave Link 502 at Sat Mar 29 13:35:28 2014, MaxMem= 1048576000 cpu: 934.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:35:29 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:35:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:36:25 2014, MaxMem= 1048576000 cpu: 443.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63750448D+00 5.67159200D-01-5.87743058D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002225 0.000004035 0.000001533 2 6 -0.000001961 0.000002616 0.000005776 3 6 -0.000005318 0.000003074 0.000000235 4 6 0.000004191 0.000002668 -0.000003949 5 6 -0.000002235 0.000001549 0.000000623 6 1 0.000001065 -0.000000499 -0.000002429 7 1 -0.000000018 0.000001020 -0.000001952 8 1 0.000000615 0.000002257 -0.000001246 9 1 0.000002602 -0.000000051 -0.000000620 10 8 -0.000002133 -0.000006803 -0.000005714 11 8 -0.000000792 0.000002621 -0.000007543 12 8 0.000001730 -0.000001257 -0.000003370 13 1 -0.000002135 0.000002307 -0.000000213 14 8 0.000000421 -0.000000141 0.000000538 15 1 0.000000443 0.000001125 -0.000001353 16 6 -0.000006144 0.000002693 -0.000001850 17 8 0.000006876 0.000003879 0.000002045 18 8 -0.000000226 0.000001511 -0.000001655 19 6 -0.000003556 0.000000015 -0.000000987 20 1 -0.000001483 0.000000777 -0.000000211 21 1 -0.000000330 0.000001230 -0.000000292 22 1 0.000000309 0.000002668 0.000001075 23 6 0.000003405 -0.000000151 -0.000005905 24 6 -0.000001513 0.000002886 -0.000002455 25 6 -0.000004758 0.000000642 -0.000000378 26 6 0.000003348 -0.000001505 0.000005394 27 6 0.000003139 0.000002078 0.000007697 28 1 0.000001850 -0.000000291 0.000001065 29 1 0.000001987 -0.000000793 -0.000001424 30 1 -0.000000927 -0.000002107 0.000000613 31 1 -0.000000734 0.000001631 -0.000001400 32 1 0.000000368 0.000000779 -0.000000242 33 8 -0.000001784 -0.000003560 0.000003708 34 8 0.000004394 -0.000006559 -0.000000343 35 8 0.000005692 0.000003415 -0.000002777 36 1 -0.000003442 -0.000000207 0.000000853 37 8 0.000004928 0.000004655 -0.000009679 38 1 -0.000004576 -0.000002708 -0.000001276 39 6 0.000007038 0.000005676 -0.000003005 40 8 -0.000002782 -0.000000030 0.000004253 41 8 -0.000004179 -0.000003307 0.000001838 42 6 -0.000000588 -0.000001817 -0.000000439 43 1 -0.000000212 0.000000061 0.000001077 44 1 -0.000000205 -0.000000504 0.000000876 45 1 -0.000000329 0.000000189 0.000001374 46 6 -0.000001878 -0.000005433 0.000003808 47 6 0.000003256 0.000000703 0.000004613 48 6 -0.000001997 0.000000100 0.000002156 49 6 0.000007913 0.000007086 -0.000013274 50 6 -0.000005501 0.000003625 0.000004933 51 1 0.000001965 -0.000000645 0.000000702 52 1 -0.000000482 -0.000000613 0.000000767 53 1 -0.000001661 0.000000286 0.000002647 54 1 0.000000578 -0.000001397 -0.000001558 55 1 -0.000002614 -0.000002051 -0.000000108 56 8 0.000002243 0.000006897 -0.000003256 57 8 -0.000002984 -0.000010553 -0.000003156 58 8 -0.000000904 -0.000004852 -0.000002490 59 1 -0.000001329 0.000004865 0.000004247 60 8 -0.000004083 -0.000003617 0.000009114 61 1 0.000001147 -0.000000200 0.000000691 62 6 -0.000002319 -0.000002487 -0.000015812 63 8 0.000002480 -0.000000041 0.000007348 64 8 -0.000000792 -0.000001113 0.000004111 65 6 0.000002378 0.000000631 -0.000002316 66 1 -0.000000469 -0.000000723 -0.000001314 67 1 0.000000563 0.000000113 -0.000000185 68 1 0.000000608 -0.000000144 -0.000000557 69 6 0.000006940 0.000000316 0.000003061 70 6 0.000002058 -0.000005454 0.000016088 71 6 -0.000003688 -0.000014821 -0.000007268 72 6 0.000000258 -0.000004760 0.000000930 73 6 -0.000005406 0.000004182 0.000000913 74 1 -0.000002068 -0.000000115 0.000003501 75 1 -0.000000824 0.000000087 0.000000805 76 1 -0.000001336 -0.000002210 0.000000216 77 1 -0.000000915 -0.000002046 -0.000000063 78 1 -0.000002008 -0.000000664 0.000000628 79 8 -0.000003713 0.000007915 -0.000002984 80 8 0.000004673 0.000005014 0.000004975 81 1 -0.000000220 -0.000003627 -0.000005149 82 8 0.000009558 0.000003566 -0.000004033 83 1 -0.000001554 -0.000001933 0.000000376 84 8 0.000003202 0.000007801 0.000002623 85 1 -0.000002392 -0.000005099 0.000000640 86 6 -0.000018983 -0.000007768 0.000004102 87 8 0.000006888 -0.000000901 -0.000004855 88 8 0.000009480 0.000004569 0.000005251 89 1 -0.000000332 -0.000000253 0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018983 RMS 0.000003990 Leave Link 716 at Sat Mar 29 13:36:25 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 0.000013708 RMS 0.000002116 Search for a local minimum. Step number 57 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21155D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 51 52 53 54 55 56 57 DE= -3.10D-08 DEPred=-2.39D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.31D-03 DXMaxT set to 3.51D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 0 -1 0 -1 1 0 0 1 ITU= -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00124 0.00181 0.00212 0.00303 0.00368 Eigenvalues --- 0.00457 0.00502 0.00545 0.00563 0.00619 Eigenvalues --- 0.00660 0.00734 0.00815 0.00870 0.00905 Eigenvalues --- 0.01081 0.01145 0.01215 0.01293 0.01321 Eigenvalues --- 0.01367 0.01429 0.01472 0.01516 0.01567 Eigenvalues --- 0.01584 0.01594 0.01649 0.01763 0.01857 Eigenvalues --- 0.01982 0.02037 0.02165 0.02207 0.02338 Eigenvalues --- 0.02359 0.02571 0.02988 0.03092 0.03130 Eigenvalues --- 0.03278 0.03590 0.03796 0.03841 0.03881 Eigenvalues --- 0.04164 0.04366 0.04439 0.04513 0.04574 Eigenvalues --- 0.04650 0.04698 0.04769 0.04796 0.04907 Eigenvalues --- 0.04921 0.04996 0.05017 0.05093 0.05170 Eigenvalues --- 0.05228 0.05305 0.05398 0.05437 0.05483 Eigenvalues --- 0.05581 0.05713 0.05767 0.05892 0.06067 Eigenvalues --- 0.06104 0.06140 0.06252 0.06292 0.06421 Eigenvalues --- 0.06656 0.06722 0.06786 0.06829 0.06957 Eigenvalues --- 0.07088 0.07105 0.07188 0.07320 0.07413 Eigenvalues --- 0.07490 0.07548 0.07777 0.08065 0.08256 Eigenvalues --- 0.08567 0.08816 0.08858 0.09042 0.09634 Eigenvalues --- 0.09935 0.09989 0.10075 0.10243 0.10244 Eigenvalues --- 0.10487 0.10672 0.10698 0.10730 0.10903 Eigenvalues --- 0.11558 0.11673 0.12523 0.12766 0.13326 Eigenvalues --- 0.14509 0.15372 0.15607 0.15818 0.15945 Eigenvalues --- 0.15983 0.15987 0.15996 0.16001 0.16005 Eigenvalues --- 0.16008 0.16023 0.16033 0.16078 0.16110 Eigenvalues --- 0.16219 0.16240 0.16374 0.16521 0.16703 Eigenvalues --- 0.16836 0.17016 0.17148 0.17346 0.17634 Eigenvalues --- 0.17713 0.18330 0.18552 0.18627 0.19138 Eigenvalues --- 0.19531 0.19856 0.20362 0.20464 0.20882 Eigenvalues --- 0.21244 0.21466 0.22060 0.22567 0.23227 Eigenvalues --- 0.23564 0.23883 0.24006 0.24832 0.24947 Eigenvalues --- 0.24973 0.25031 0.25135 0.25212 0.25360 Eigenvalues --- 0.25676 0.25810 0.26052 0.26380 0.26600 Eigenvalues --- 0.26947 0.27202 0.27386 0.27487 0.27920 Eigenvalues --- 0.28019 0.28192 0.28389 0.28580 0.28802 Eigenvalues --- 0.29566 0.29911 0.30137 0.30305 0.30466 Eigenvalues --- 0.30526 0.30558 0.30605 0.30664 0.30708 Eigenvalues --- 0.30733 0.30836 0.30919 0.30949 0.30975 Eigenvalues --- 0.31059 0.31109 0.31135 0.31170 0.31217 Eigenvalues --- 0.31339 0.31444 0.31597 0.31707 0.31772 Eigenvalues --- 0.31781 0.31862 0.31930 0.31934 0.31940 Eigenvalues --- 0.31960 0.32121 0.32505 0.32824 0.33564 Eigenvalues --- 0.33701 0.34157 0.35053 0.36632 0.37756 Eigenvalues --- 0.38442 0.38936 0.40621 0.40748 0.40788 Eigenvalues --- 0.40950 0.40990 0.41281 0.41640 0.41749 Eigenvalues --- 0.42191 0.42404 0.42710 0.43284 0.43435 Eigenvalues --- 0.43900 0.44115 0.44574 0.44749 0.45328 Eigenvalues --- 0.45531 0.46554 0.46838 0.49010 0.51517 Eigenvalues --- 0.51971 0.52206 0.52865 0.53083 0.53158 Eigenvalues --- 0.53265 0.53603 0.53635 0.53804 0.54047 Eigenvalues --- 0.54302 0.54432 0.54816 0.54979 0.55533 Eigenvalues --- 0.70003 0.78360 0.87939 0.89970 0.90315 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-5.19782865D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.30D-07 SmlDif= 1.00D-05 RMS Error= 0.8450553575D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.47196 -0.21501 -0.40318 0.06951 0.07672 Iteration 1 RMS(Cart)= 0.00064528 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.75D-03 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R2 2.58250 0.00000 0.00001 0.00000 0.00001 2.58251 R3 2.84831 0.00000 -0.00001 0.00000 -0.00001 2.84830 R4 2.90614 0.00000 0.00001 0.00000 0.00001 2.90615 R5 2.07288 0.00000 -0.00001 0.00000 -0.00001 2.07287 R6 2.69102 0.00000 -0.00001 -0.00001 -0.00002 2.69101 R7 2.67793 0.00000 0.00002 0.00000 0.00003 2.67796 R8 2.89876 0.00000 0.00000 -0.00001 -0.00001 2.89876 R9 2.07805 0.00000 -0.00001 0.00001 0.00000 2.07805 R10 2.66447 0.00000 0.00000 0.00000 0.00000 2.66447 R11 2.83956 0.00000 0.00001 0.00000 0.00001 2.83956 R12 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R13 2.71606 0.00000 -0.00001 0.00000 -0.00001 2.71605 R14 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R15 2.71274 0.00001 0.00000 0.00000 -0.00001 2.71273 R16 1.85009 0.00000 0.00000 0.00000 0.00000 1.85008 R17 1.83329 0.00000 0.00000 0.00000 0.00000 1.83329 R18 2.54623 0.00000 0.00000 0.00001 0.00001 2.54624 R19 2.28742 0.00000 0.00000 0.00000 0.00000 2.28742 R20 2.72523 0.00000 0.00001 0.00000 0.00001 2.72524 R21 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R22 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R23 2.05935 0.00000 0.00000 0.00000 0.00000 2.05935 R24 2.91021 0.00001 -0.00001 0.00001 0.00000 2.91021 R25 2.06986 0.00000 0.00000 0.00000 0.00000 2.06986 R26 2.70075 0.00000 0.00001 0.00000 0.00000 2.70076 R27 2.87834 0.00000 0.00000 0.00000 0.00000 2.87834 R28 2.92235 0.00000 0.00002 -0.00001 0.00000 2.92235 R29 2.06493 0.00000 -0.00001 0.00000 0.00000 2.06493 R30 2.66759 0.00000 -0.00004 0.00000 -0.00003 2.66755 R31 2.68548 0.00000 0.00004 0.00000 0.00004 2.68552 R32 2.89615 0.00000 0.00000 0.00000 0.00000 2.89615 R33 2.07536 0.00000 -0.00001 0.00000 -0.00001 2.07535 R34 2.68558 0.00000 0.00001 0.00000 0.00000 2.68558 R35 2.95838 0.00000 -0.00001 0.00000 -0.00001 2.95838 R36 2.06509 0.00000 0.00000 0.00000 0.00000 2.06508 R37 2.70629 0.00001 0.00000 0.00002 0.00001 2.70630 R38 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R39 2.71552 -0.00001 0.00000 -0.00001 -0.00001 2.71551 R40 1.83463 0.00000 0.00000 0.00000 0.00000 1.83463 R41 1.84196 0.00000 0.00001 0.00000 0.00001 1.84197 R42 2.52591 0.00000 -0.00001 0.00000 -0.00001 2.52590 R43 2.29295 0.00001 0.00000 0.00001 0.00000 2.29296 R44 2.72248 0.00000 0.00000 0.00000 0.00000 2.72248 R45 2.06502 0.00000 0.00000 0.00000 0.00000 2.06501 R46 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R47 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R48 2.90207 0.00000 -0.00002 0.00000 -0.00002 2.90205 R49 2.07608 0.00000 -0.00001 0.00000 -0.00001 2.07607 R50 2.69718 0.00000 0.00002 -0.00001 0.00001 2.69719 R51 2.87564 0.00000 -0.00001 0.00000 -0.00001 2.87563 R52 2.93265 0.00000 -0.00003 -0.00004 -0.00007 2.93258 R53 2.06398 0.00000 0.00000 0.00000 0.00000 2.06399 R54 2.69576 0.00000 0.00003 0.00002 0.00006 2.69582 R55 2.66232 0.00000 -0.00004 0.00000 -0.00004 2.66228 R56 2.89200 0.00000 0.00000 -0.00001 -0.00001 2.89198 R57 2.07484 0.00000 -0.00001 0.00000 -0.00001 2.07483 R58 2.67533 0.00000 0.00004 0.00001 0.00006 2.67538 R59 2.95636 0.00000 0.00002 0.00000 0.00002 2.95638 R60 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R61 2.68374 0.00001 -0.00004 0.00002 -0.00002 2.68372 R62 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R63 2.70072 0.00000 0.00004 0.00004 0.00008 2.70080 R64 1.83882 0.00000 -0.00002 -0.00002 -0.00004 1.83878 R65 1.83845 0.00000 -0.00001 0.00000 0.00000 1.83845 R66 2.53873 0.00001 0.00000 0.00001 0.00000 2.53873 R67 2.28971 0.00000 0.00000 0.00000 0.00000 2.28971 R68 2.72629 0.00000 0.00000 0.00000 0.00000 2.72629 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06436 0.00000 0.00000 0.00000 0.00000 2.06435 R71 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R72 2.92426 0.00000 -0.00004 -0.00002 -0.00006 2.92420 R73 2.07152 0.00000 0.00000 0.00000 0.00000 2.07153 R74 2.70478 0.00000 0.00000 0.00001 0.00000 2.70478 R75 2.92068 0.00000 -0.00002 -0.00002 -0.00003 2.92065 R76 2.91644 -0.00001 0.00001 -0.00002 -0.00001 2.91643 R77 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124 R78 2.75451 -0.00001 0.00000 -0.00002 -0.00002 2.75449 R79 2.59477 0.00001 -0.00001 0.00001 0.00000 2.59477 R80 2.90760 0.00000 -0.00001 0.00001 -0.00001 2.90759 R81 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 R82 2.69120 0.00001 0.00000 0.00000 0.00000 2.69121 R83 2.90264 0.00000 -0.00001 0.00000 -0.00001 2.90263 R84 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R85 2.67190 0.00000 -0.00002 -0.00001 -0.00003 2.67186 R86 2.07134 0.00000 -0.00001 0.00000 -0.00001 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-2.63462 D145 1.59308 0.00000 -0.00024 -0.00032 -0.00056 1.59252 D146 -0.53714 0.00000 -0.00022 -0.00031 -0.00053 -0.53767 D147 -0.60302 0.00000 0.00011 0.00025 0.00037 -0.60265 D148 -2.70681 0.00000 0.00017 0.00028 0.00045 -2.70636 D149 1.49713 0.00000 0.00016 0.00024 0.00040 1.49753 D150 -2.48810 0.00000 -0.00031 -0.00035 -0.00067 -2.48877 D151 -0.37516 0.00000 -0.00033 -0.00039 -0.00072 -0.37588 D152 1.63665 0.00000 -0.00033 -0.00035 -0.00067 1.63598 D153 1.00296 0.00000 0.00008 0.00007 0.00015 1.00310 D154 3.08965 0.00000 0.00004 0.00008 0.00012 3.08977 D155 -1.11686 0.00000 0.00008 0.00007 0.00015 -1.11671 D156 3.04482 0.00000 0.00010 0.00009 0.00019 3.04502 D157 -1.15167 0.00000 0.00007 0.00010 0.00017 -1.15150 D158 0.92501 0.00000 0.00010 0.00009 0.00020 0.92521 D159 -1.14167 0.00000 0.00011 0.00011 0.00022 -1.14145 D160 0.94502 0.00000 0.00007 0.00012 0.00020 0.94522 D161 3.02170 0.00000 0.00011 0.00011 0.00022 3.02192 D162 1.08626 0.00000 -0.00001 -0.00031 -0.00032 1.08594 D163 -3.07878 0.00000 -0.00003 -0.00035 -0.00038 -3.07916 D164 -1.00777 0.00000 0.00001 -0.00030 -0.00029 -1.00806 D165 -2.49859 0.00000 0.00001 0.00010 0.00010 -2.49849 D166 -0.40821 0.00000 0.00001 0.00009 0.00010 -0.40811 D167 1.69175 0.00000 0.00002 0.00008 0.00010 1.69185 D168 1.69006 0.00000 0.00003 0.00007 0.00011 1.69017 D169 -2.50274 0.00000 0.00004 0.00007 0.00011 -2.50264 D170 -0.40278 0.00000 0.00005 0.00006 0.00011 -0.40268 D171 -0.42764 0.00000 0.00002 0.00007 0.00009 -0.42755 D172 1.66274 0.00000 0.00002 0.00007 0.00009 1.66283 D173 -2.52048 0.00000 0.00003 0.00006 0.00009 -2.52040 D174 2.40073 0.00000 -0.00015 -0.00012 -0.00027 2.40046 D175 0.28576 0.00000 -0.00012 -0.00011 -0.00023 0.28553 D176 -1.81551 0.00000 -0.00012 -0.00012 -0.00024 -1.81575 D177 2.72304 0.00001 -0.00011 0.00011 0.00000 2.72304 D178 -1.48199 0.00000 -0.00013 0.00007 -0.00006 -1.48204 D179 0.64275 0.00000 -0.00013 0.00012 0.00000 0.64275 D180 3.10033 0.00000 -0.00001 0.00003 0.00002 3.10034 D181 0.01505 0.00000 0.00001 -0.00002 -0.00001 0.01504 D182 -1.06808 0.00000 -0.00001 -0.00011 -0.00012 -1.06820 D183 1.03892 0.00000 -0.00001 -0.00011 -0.00012 1.03879 D184 3.12529 0.00000 -0.00001 -0.00010 -0.00012 3.12518 D185 -2.59048 0.00000 -0.00017 -0.00021 -0.00038 -2.59086 D186 1.57247 0.00000 -0.00017 -0.00023 -0.00041 1.57206 D187 -0.51264 0.00000 -0.00017 -0.00024 -0.00041 -0.51305 D188 1.67243 0.00000 -0.00017 -0.00022 -0.00040 1.67203 D189 -0.44782 0.00000 -0.00018 -0.00024 -0.00042 -0.44824 D190 -2.53293 0.00000 -0.00018 -0.00024 -0.00042 -2.53335 D191 -0.53441 0.00000 -0.00019 -0.00025 -0.00044 -0.53485 D192 -2.65465 0.00000 -0.00020 -0.00027 -0.00047 -2.65512 D193 1.54343 0.00000 -0.00020 -0.00027 -0.00047 1.54296 D194 -0.66748 0.00000 0.00018 0.00022 0.00040 -0.66708 D195 -2.71792 0.00000 0.00020 0.00024 0.00044 -2.71748 D196 1.56641 0.00000 0.00018 0.00021 0.00039 1.56680 D197 2.44881 0.00000 -0.00010 -0.00020 -0.00030 2.44851 D198 -0.72126 0.00000 -0.00012 -0.00020 -0.00032 -0.72158 D199 -1.76633 0.00000 -0.00014 -0.00026 -0.00040 -1.76673 D200 1.34678 0.00000 -0.00016 -0.00025 -0.00041 1.34637 D201 0.21292 0.00000 -0.00011 -0.00022 -0.00033 0.21258 D202 -2.95715 0.00000 -0.00013 -0.00022 -0.00035 -2.95750 D203 1.60794 0.00000 0.00002 -0.00004 -0.00002 1.60792 D204 -0.48940 0.00000 0.00001 -0.00005 -0.00004 -0.48943 D205 -2.56270 0.00000 0.00002 -0.00004 -0.00002 -2.56272 D206 -0.45721 0.00000 0.00001 -0.00005 -0.00004 -0.45725 D207 -2.55454 0.00000 0.00000 -0.00005 -0.00005 -2.55460 D208 1.65534 0.00000 0.00001 -0.00005 -0.00004 1.65530 D209 -2.56090 0.00000 0.00001 -0.00006 -0.00004 -2.56094 D210 1.62495 0.00000 0.00001 -0.00006 -0.00006 1.62489 D211 -0.44835 0.00000 0.00001 -0.00006 -0.00004 -0.44840 D212 1.16628 0.00000 -0.00010 -0.00007 -0.00017 1.16611 D213 -0.92293 0.00000 -0.00011 -0.00007 -0.00018 -0.92311 D214 -2.96094 0.00000 -0.00010 -0.00007 -0.00017 -2.96111 D215 0.58105 0.00000 0.00002 0.00005 0.00007 0.58112 D216 2.71468 0.00000 0.00002 0.00003 0.00005 2.71474 D217 -1.53335 0.00000 0.00002 0.00004 0.00006 -1.53329 D218 -0.61447 0.00000 0.00000 0.00001 0.00001 -0.61446 D219 1.41284 0.00000 -0.00006 -0.00003 -0.00010 1.41274 D220 -2.86304 0.00000 -0.00008 -0.00004 -0.00013 -2.86317 D221 1.47595 0.00000 -0.00001 0.00003 0.00002 1.47597 D222 -2.77992 0.00000 -0.00007 -0.00001 -0.00009 -2.78001 D223 -0.77261 0.00000 -0.00009 -0.00002 -0.00012 -0.77273 D224 -2.69607 0.00000 0.00000 0.00003 0.00003 -2.69604 D225 -0.66876 0.00000 -0.00006 -0.00002 -0.00008 -0.66883 D226 1.33855 0.00000 -0.00008 -0.00003 -0.00011 1.33845 D227 -2.93528 0.00000 0.00013 0.00004 0.00016 -2.93511 D228 -0.81131 0.00000 0.00013 0.00004 0.00016 -0.81115 D229 1.29136 0.00000 0.00015 0.00003 0.00018 1.29154 D230 -0.99800 0.00000 0.00009 0.00011 0.00020 -0.99779 D231 1.08891 0.00000 0.00009 0.00012 0.00021 1.08912 D232 -3.11509 0.00000 0.00010 0.00009 0.00019 -3.11490 D233 -3.02380 0.00000 0.00015 0.00014 0.00029 -3.02351 D234 -0.93690 0.00000 0.00015 0.00014 0.00030 -0.93660 D235 1.14230 0.00000 0.00016 0.00012 0.00027 1.14257 D236 1.21677 0.00000 0.00014 0.00015 0.00028 1.21705 D237 -2.97952 0.00000 0.00014 0.00016 0.00029 -2.97922 D238 -0.90032 0.00000 0.00014 0.00013 0.00027 -0.90005 D239 1.11010 0.00000 0.00032 0.00014 0.00046 1.11056 D240 -1.09921 0.00000 0.00028 0.00012 0.00040 -1.09880 D241 3.12917 0.00000 0.00028 0.00014 0.00042 3.12960 D242 -0.00820 0.00000 0.00003 0.00007 0.00010 -0.00810 D243 -3.12156 0.00000 0.00005 0.00006 0.00012 -3.12144 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004754 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-1.776960D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:36:25 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 -7.564677 0.105532 0.898514 2 6 0 -5.977613 0.237129 -0.864305 3 6 0 -6.608372 1.581764 -1.263230 4 6 0 -8.129401 1.465533 -1.102053 5 6 0 -8.467861 0.821096 0.212501 6 1 0 -6.393078 1.737738 -2.330265 7 1 0 -8.541717 2.483323 -1.133757 8 1 0 -9.449511 0.955922 0.653451 9 1 0 -6.379509 -0.539452 -1.526596 10 8 0 -6.282275 -0.115701 0.481251 11 8 0 -4.571737 0.192249 -1.036673 12 8 0 -6.165335 2.659069 -0.468773 13 1 0 -5.276055 2.907150 -0.794536 14 8 0 -8.594133 0.700937 -2.226853 15 1 0 -9.484313 0.377276 -2.017123 16 6 0 -7.897137 -0.488648 2.243223 17 8 0 -7.276254 -1.615826 2.642583 18 8 0 -8.702494 0.046432 2.971425 19 6 0 -6.687881 -2.561588 1.726556 20 1 0 -6.749402 -3.523296 2.239867 21 1 0 -7.256279 -2.616037 0.793227 22 1 0 -5.648502 -2.316721 1.509054 23 6 0 -2.454705 -0.472778 -0.160614 24 6 0 -0.902531 1.275270 -0.575468 25 6 0 -1.750833 2.069695 0.444706 26 6 0 -3.237231 1.926693 0.099785 27 6 0 -3.683936 0.426635 0.066765 28 1 0 -1.948576 -0.608375 0.801251 29 1 0 -1.471880 3.129272 0.369921 30 1 0 -3.822983 2.460291 0.852359 31 1 0 -4.166613 0.154988 1.002371 32 1 0 -0.654032 1.891962 -1.442627 33 8 0 -1.574074 0.149281 -1.098742 34 8 0 0.295891 0.910740 0.095701 35 8 0 -1.590369 1.595825 1.774879 36 1 0 -0.637685 1.605164 1.961543 37 8 0 -3.473633 2.565727 -1.159858 38 1 0 -3.597814 1.849811 -1.809580 39 6 0 -2.862996 -1.866269 -0.620478 40 8 0 -2.244277 -2.264787 -1.736274 41 8 0 -3.649644 -2.541038 0.010524 42 6 0 -2.580672 -3.592456 -2.183127 43 1 0 -3.648908 -3.658874 -2.403538 44 1 0 -1.989603 -3.751521 -3.084640 45 1 0 -2.325136 -4.328007 -1.416558 46 6 0 2.659325 0.881914 -0.444771 47 6 0 3.630832 -1.040583 0.546499 48 6 0 2.717668 -1.824403 -0.433300 49 6 0 1.294469 -1.264121 -0.382036 50 6 0 1.282137 0.262441 -0.724027 51 1 0 3.304428 0.648466 -1.302845 52 1 0 2.694385 -2.867694 -0.091972 53 1 0 0.672440 -1.789903 -1.115798 54 1 0 1.033306 0.406459 -1.777035 55 1 0 3.596207 -1.483595 1.544233 56 8 0 3.216477 0.310879 0.738724 57 8 0 4.939887 -1.078447 0.027168 58 8 0 3.168035 -1.742743 -1.773021 59 1 0 4.048888 -2.155702 -1.792376 60 8 0 0.809049 -1.504307 0.930800 61 1 0 0.345562 -0.691094 1.195992 62 6 0 2.598012 2.399441 -0.350006 63 8 0 3.434551 2.898106 0.575394 64 8 0 1.907033 3.073569 -1.082280 65 6 0 3.458152 4.337324 0.672632 66 1 0 3.785735 4.776308 -0.272656 67 1 0 2.463793 4.716400 0.919434 68 1 0 4.165521 4.560961 1.470614 69 6 0 7.234044 -1.820201 0.243196 70 6 0 7.542932 0.362402 -0.753722 71 6 0 6.841847 1.116299 0.396029 72 6 0 6.436086 0.159883 1.530934 73 6 0 6.011765 -1.203254 0.964249 74 1 0 7.791248 -2.416066 0.975408 75 1 0 5.941817 1.602305 -0.004411 76 1 0 7.332253 -0.010566 2.138989 77 1 0 5.699662 -1.865144 1.780298 78 1 0 6.808312 0.057936 -1.508019 79 8 0 8.169140 -0.843415 -0.225987 80 8 0 8.511468 1.109795 -1.377201 81 1 0 8.907092 1.679892 -0.691140 82 8 0 7.752031 2.100161 0.877394 83 1 0 7.389414 2.439824 1.711575 84 8 0 5.493419 0.761902 2.395825 85 1 0 4.679518 0.939464 1.880602 86 6 0 6.842773 -2.778893 -0.904197 87 8 0 7.630222 -2.665251 -1.983056 88 8 0 5.937193 -3.576959 -0.831997 89 1 0 8.289355 -1.964997 -1.777445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1357027 0.0220256 0.0207529 Leave Link 202 at Sat Mar 29 13:36:25 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7737.1166295310 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:36:25 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:36:28 2014, MaxMem= 1048576000 cpu: 21.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:36:28 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000037 -0.000063 0.000066 Rot= 1.000000 0.000022 0.000002 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:36:30 2014, MaxMem= 1048576000 cpu: 15.8 (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= -2856.96978697846 DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96978697846 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.47D-04 OVMax= 2.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 E= -2856.96978889406 Delta-E= -0.000001915605 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96978889406 IErMin= 2 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-01 0.105D+01 Coeff: -0.531D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=3.66D-05 DE=-1.92D-06 OVMax= 4.40D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 1.00D+00 1.06D+00 E= -2856.96978889534 Delta-E= -0.000000001275 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96978889534 IErMin= 2 ErrMin= 2.56D-06 ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-08 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.633D+00 0.413D+00 Coeff: -0.456D-01 0.633D+00 0.413D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=2.34D-05 DE=-1.28D-09 OVMax= 3.47D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.08D+00 4.92D-01 E= -2856.96978892155 Delta-E= -0.000000026212 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978892155 IErMin= 4 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.217D+00 0.225D+00 0.576D+00 Coeff: -0.178D-01 0.217D+00 0.225D+00 0.576D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.11D-08 MaxDP=7.11D-06 DE=-2.62D-08 OVMax= 1.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.83D-08 CP: 1.00D+00 1.08D+00 5.25D-01 7.11D-01 E= -2856.96978892246 Delta-E= -0.000000000911 Rises=F Damp=F DIIS: error= 7.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978892246 IErMin= 5 ErrMin= 7.30D-07 ErrMax= 7.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.624D-01 0.944D-01 0.376D+00 0.473D+00 Coeff: -0.575D-02 0.624D-01 0.944D-01 0.376D+00 0.473D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=2.41D-06 DE=-9.11D-10 OVMax= 4.08D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.08D+00 5.35D-01 7.83D-01 6.37D-01 E= -2856.96978892242 Delta-E= 0.000000000042 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2856.96978892246 IErMin= 6 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 5.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-03 0.193D-02 0.173D-01 0.109D+00 0.223D+00 0.649D+00 Coeff: -0.510D-03 0.193D-02 0.173D-01 0.109D+00 0.223D+00 0.649D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.89D-09 MaxDP=5.80D-07 DE= 4.18D-11 OVMax= 7.22D-07 SCF Done: E(RB3LYP) = -2856.96978892 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0086 KE= 2.832478232518D+03 PE=-2.216640507814D+04 EE= 8.739840427171D+03 Leave Link 502 at Sat Mar 29 13:38:27 2014, MaxMem= 1048576000 cpu: 933.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:38:28 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:38:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:39:23 2014, MaxMem= 1048576000 cpu: 439.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63540514D+00 5.68026994D-01-5.88351367D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006167 0.000002926 -0.000001765 2 6 0.000002208 0.000006397 0.000003270 3 6 -0.000003089 0.000000784 0.000001961 4 6 0.000002841 0.000001837 -0.000001079 5 6 -0.000002087 0.000002346 -0.000000929 6 1 0.000001940 -0.000000589 -0.000002841 7 1 0.000000047 0.000001764 -0.000001992 8 1 0.000000096 0.000001914 -0.000001248 9 1 -0.000000349 0.000000567 -0.000002296 10 8 -0.000004926 -0.000007641 -0.000002878 11 8 -0.000003338 -0.000003175 -0.000006293 12 8 -0.000001190 0.000000021 -0.000000458 13 1 -0.000000629 0.000000588 -0.000001525 14 8 0.000000037 -0.000002211 -0.000000435 15 1 0.000000155 0.000002114 -0.000001538 16 6 -0.000003053 0.000001699 0.000000815 17 8 0.000005457 0.000003281 -0.000000794 18 8 -0.000001757 0.000001174 -0.000001573 19 6 -0.000002671 0.000002265 0.000001688 20 1 -0.000001990 0.000001122 0.000000220 21 1 -0.000001540 0.000002235 -0.000001348 22 1 0.000000911 0.000002605 0.000000527 23 6 0.000004412 0.000002925 -0.000007327 24 6 0.000008191 0.000006574 0.000007896 25 6 -0.000001700 -0.000002659 -0.000001937 26 6 0.000003130 -0.000000337 0.000004493 27 6 0.000005314 0.000001430 0.000007149 28 1 0.000001423 -0.000000832 0.000001910 29 1 0.000000977 0.000001302 -0.000001822 30 1 0.000000061 0.000000418 0.000001837 31 1 -0.000001610 0.000001945 -0.000001395 32 1 -0.000000160 -0.000000671 -0.000002618 33 8 -0.000007340 -0.000005629 -0.000000254 34 8 -0.000000820 -0.000004161 -0.000004403 35 8 0.000000279 0.000003238 -0.000002970 36 1 -0.000003269 -0.000000748 -0.000001065 37 8 0.000004361 0.000004507 -0.000007240 38 1 -0.000001992 -0.000002870 -0.000000579 39 6 0.000005531 0.000006113 0.000002719 40 8 -0.000001288 -0.000000638 0.000000398 41 8 -0.000004107 -0.000002966 0.000000097 42 6 -0.000001352 -0.000001764 0.000000061 43 1 -0.000000649 0.000000006 0.000000912 44 1 0.000000164 -0.000000357 0.000000199 45 1 -0.000000205 -0.000000299 0.000001684 46 6 0.000002600 -0.000005554 0.000003888 47 6 -0.000008438 0.000006466 0.000007610 48 6 0.000002779 0.000002740 -0.000004136 49 6 0.000011037 0.000011486 -0.000019552 50 6 -0.000008487 0.000000418 0.000005568 51 1 0.000001135 0.000000306 0.000000280 52 1 -0.000002736 -0.000002207 0.000000589 53 1 -0.000002674 -0.000001000 0.000005018 54 1 0.000001540 -0.000001040 -0.000001145 55 1 -0.000000053 -0.000000741 0.000000326 56 8 0.000003677 -0.000001320 -0.000003466 57 8 0.000005493 -0.000010152 -0.000001729 58 8 -0.000006639 -0.000007932 0.000001445 59 1 0.000003046 0.000003765 0.000003068 60 8 -0.000006617 -0.000008046 0.000013158 61 1 -0.000000959 0.000003104 0.000000028 62 6 -0.000002703 -0.000000092 -0.000009643 63 8 0.000000539 0.000000678 0.000004774 64 8 0.000000540 -0.000000331 0.000002661 65 6 0.000002354 -0.000001451 -0.000002995 66 1 -0.000000029 -0.000000360 -0.000001593 67 1 -0.000000201 0.000000194 0.000000334 68 1 0.000001091 -0.000000043 -0.000000540 69 6 0.000005574 0.000000093 0.000000534 70 6 -0.000002380 -0.000008137 0.000012351 71 6 0.000000351 -0.000010965 -0.000014733 72 6 0.000004152 -0.000002281 0.000000172 73 6 -0.000009174 0.000007948 0.000000869 74 1 -0.000000695 0.000000077 0.000001759 75 1 -0.000000329 0.000000261 0.000002987 76 1 -0.000000293 -0.000002016 0.000001528 77 1 -0.000000383 -0.000003442 -0.000000296 78 1 -0.000001679 -0.000001220 0.000000066 79 8 0.000000714 0.000004952 -0.000001582 80 8 0.000003036 0.000000066 -0.000001762 81 1 0.000000139 -0.000001822 0.000001274 82 8 0.000001683 0.000003635 0.000005205 83 1 0.000001916 0.000000701 -0.000001565 84 8 -0.000002841 0.000002299 0.000006263 85 1 0.000000767 0.000001865 0.000000562 86 6 -0.000010064 -0.000008910 0.000003602 87 8 0.000003091 0.000000032 -0.000002479 88 8 0.000006633 0.000002751 0.000003270 89 1 0.000000897 -0.000001328 0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019552 RMS 0.000003988 Leave Link 716 at Sat Mar 29 13:39:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014760 RMS 0.000001997 Search for a local minimum. Step number 58 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19966D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -2.47D-08 DEPred=-1.78D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.28D-03 DXMaxT set to 3.51D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 0 -1 0 -1 1 0 0 ITU= 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00097 0.00181 0.00213 0.00290 0.00349 Eigenvalues --- 0.00432 0.00491 0.00536 0.00565 0.00623 Eigenvalues --- 0.00660 0.00743 0.00817 0.00869 0.00906 Eigenvalues --- 0.01044 0.01141 0.01205 0.01294 0.01319 Eigenvalues --- 0.01356 0.01434 0.01469 0.01520 0.01567 Eigenvalues --- 0.01582 0.01618 0.01649 0.01762 0.01847 Eigenvalues --- 0.01941 0.02041 0.02165 0.02208 0.02344 Eigenvalues --- 0.02366 0.02589 0.02985 0.03039 0.03190 Eigenvalues --- 0.03276 0.03579 0.03807 0.03842 0.03905 Eigenvalues --- 0.04170 0.04367 0.04439 0.04490 0.04573 Eigenvalues --- 0.04644 0.04686 0.04758 0.04804 0.04898 Eigenvalues --- 0.04928 0.04995 0.05022 0.05099 0.05172 Eigenvalues --- 0.05220 0.05307 0.05406 0.05441 0.05492 Eigenvalues --- 0.05592 0.05703 0.05788 0.05892 0.06066 Eigenvalues --- 0.06109 0.06162 0.06278 0.06314 0.06422 Eigenvalues --- 0.06654 0.06746 0.06781 0.06823 0.06974 Eigenvalues --- 0.07088 0.07107 0.07194 0.07368 0.07437 Eigenvalues --- 0.07497 0.07571 0.07797 0.08110 0.08270 Eigenvalues --- 0.08589 0.08824 0.08861 0.09087 0.09667 Eigenvalues --- 0.09951 0.09991 0.10078 0.10244 0.10244 Eigenvalues --- 0.10489 0.10670 0.10699 0.10733 0.10895 Eigenvalues --- 0.11547 0.11674 0.12613 0.12770 0.13326 Eigenvalues --- 0.14523 0.15400 0.15578 0.15819 0.15938 Eigenvalues --- 0.15966 0.15988 0.15992 0.15999 0.16003 Eigenvalues --- 0.16007 0.16022 0.16033 0.16085 0.16126 Eigenvalues --- 0.16183 0.16236 0.16425 0.16530 0.16701 Eigenvalues --- 0.16898 0.17140 0.17258 0.17422 0.17669 Eigenvalues --- 0.17869 0.18334 0.18573 0.18753 0.19155 Eigenvalues --- 0.19475 0.19929 0.20334 0.20458 0.20867 Eigenvalues --- 0.21308 0.21486 0.22050 0.22640 0.23339 Eigenvalues --- 0.23564 0.23886 0.23973 0.24788 0.24950 Eigenvalues --- 0.24954 0.25032 0.25139 0.25206 0.25369 Eigenvalues --- 0.25643 0.25803 0.25977 0.26387 0.26560 Eigenvalues --- 0.26952 0.27171 0.27416 0.27577 0.27902 Eigenvalues --- 0.28132 0.28326 0.28562 0.28603 0.28784 Eigenvalues --- 0.29485 0.30036 0.30219 0.30333 0.30455 Eigenvalues --- 0.30503 0.30542 0.30562 0.30667 0.30688 Eigenvalues --- 0.30725 0.30842 0.30892 0.30920 0.31016 Eigenvalues --- 0.31092 0.31111 0.31138 0.31190 0.31271 Eigenvalues --- 0.31386 0.31430 0.31612 0.31700 0.31773 Eigenvalues --- 0.31787 0.31828 0.31902 0.31934 0.31939 Eigenvalues --- 0.31952 0.32106 0.32621 0.32902 0.33569 Eigenvalues --- 0.33825 0.34489 0.35013 0.36956 0.37742 Eigenvalues --- 0.38387 0.38836 0.40646 0.40736 0.40866 Eigenvalues --- 0.40989 0.41207 0.41277 0.41635 0.41746 Eigenvalues --- 0.42208 0.42458 0.42733 0.43422 0.43597 Eigenvalues --- 0.43975 0.44223 0.44654 0.45038 0.45473 Eigenvalues --- 0.45681 0.46596 0.46847 0.48913 0.51508 Eigenvalues --- 0.52037 0.52221 0.52882 0.53081 0.53205 Eigenvalues --- 0.53324 0.53600 0.53755 0.53805 0.54124 Eigenvalues --- 0.54371 0.54433 0.54801 0.55119 0.55713 Eigenvalues --- 0.70914 0.78402 0.87943 0.89956 0.90219 Eigenvalues --- 0.90322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-4.08360735D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.67D-08 SmlDif= 1.00D-05 RMS Error= 0.7427221701D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.52962 -0.24189 -0.46483 0.07241 0.10470 Iteration 1 RMS(Cart)= 0.00063288 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.46D-03 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R2 2.58251 0.00000 0.00001 0.00000 0.00001 2.58252 R3 2.84830 0.00000 -0.00001 0.00000 0.00000 2.84830 R4 2.90615 0.00000 0.00001 0.00000 0.00001 2.90616 R5 2.07287 0.00000 -0.00001 0.00000 -0.00001 2.07287 R6 2.69101 0.00000 -0.00001 0.00000 -0.00002 2.69099 R7 2.67796 0.00000 0.00002 0.00001 0.00003 2.67798 R8 2.89876 0.00000 -0.00001 0.00000 -0.00001 2.89875 R9 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 R10 2.66447 0.00000 0.00000 0.00000 0.00000 2.66446 R11 2.83956 0.00000 0.00001 0.00000 0.00000 2.83957 R12 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R13 2.71605 0.00000 0.00000 0.00000 0.00000 2.71605 R14 2.04951 0.00000 0.00000 0.00000 0.00000 2.04950 R15 2.71273 0.00001 0.00000 0.00000 0.00000 2.71273 R16 1.85008 0.00000 0.00000 0.00000 0.00000 1.85008 R17 1.83329 0.00000 0.00000 0.00000 0.00000 1.83329 R18 2.54624 0.00000 0.00000 0.00000 0.00001 2.54624 R19 2.28742 0.00000 0.00000 0.00000 0.00000 2.28741 R20 2.72524 0.00000 0.00001 0.00000 0.00000 2.72524 R21 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R22 2.06763 0.00000 0.00000 0.00000 0.00000 2.06762 R23 2.05935 0.00000 0.00000 0.00000 0.00000 2.05935 R24 2.91021 0.00000 0.00000 0.00000 0.00000 2.91021 R25 2.06986 0.00000 0.00000 0.00000 0.00000 2.06987 R26 2.70076 0.00000 0.00000 0.00000 0.00000 2.70075 R27 2.87834 0.00000 0.00000 0.00000 -0.00001 2.87834 R28 2.92235 0.00000 0.00000 0.00000 0.00001 2.92236 R29 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R30 2.66755 0.00001 -0.00002 0.00000 -0.00002 2.66753 R31 2.68552 0.00000 0.00002 0.00000 0.00003 2.68555 R32 2.89615 0.00000 -0.00001 0.00000 -0.00001 2.89614 R33 2.07535 0.00000 -0.00001 0.00000 0.00000 2.07535 R34 2.68558 0.00000 0.00000 0.00000 -0.00001 2.68558 R35 2.95838 0.00000 0.00000 0.00000 0.00000 2.95837 R36 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R37 2.70630 0.00001 0.00001 0.00000 0.00001 2.70632 R38 2.05462 0.00000 0.00000 0.00000 0.00000 2.05461 R39 2.71551 0.00000 -0.00002 0.00000 -0.00002 2.71549 R40 1.83463 0.00000 0.00000 0.00000 0.00000 1.83462 R41 1.84197 0.00000 0.00001 0.00000 0.00001 1.84198 R42 2.52590 0.00000 -0.00001 0.00000 -0.00001 2.52589 R43 2.29296 0.00000 0.00000 0.00000 0.00000 2.29296 R44 2.72248 0.00000 0.00000 0.00000 0.00000 2.72248 R45 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R46 2.05919 0.00000 0.00000 0.00000 0.00000 2.05918 R47 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R48 2.90205 0.00000 -0.00001 0.00001 -0.00001 2.90205 R49 2.07607 0.00000 -0.00001 0.00000 -0.00001 2.07606 R50 2.69719 0.00000 0.00001 0.00000 0.00001 2.69720 R51 2.87563 0.00000 -0.00001 0.00001 0.00000 2.87563 R52 2.93258 0.00000 -0.00002 -0.00003 -0.00005 2.93253 R53 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R54 2.69582 0.00000 0.00003 0.00001 0.00004 2.69586 R55 2.66228 0.00001 -0.00002 0.00001 -0.00001 2.66226 R56 2.89198 0.00000 -0.00001 0.00000 -0.00001 2.89197 R57 2.07483 0.00000 -0.00001 0.00000 -0.00001 2.07483 R58 2.67538 0.00000 0.00003 0.00001 0.00004 2.67543 R59 2.95638 0.00000 0.00000 0.00000 0.00000 2.95638 R60 2.07162 0.00000 0.00000 0.00000 -0.00001 2.07162 R61 2.68372 0.00001 0.00000 0.00001 0.00001 2.68372 R62 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R63 2.70080 0.00000 0.00004 0.00003 0.00008 2.70088 R64 1.83878 0.00000 -0.00002 -0.00001 -0.00003 1.83875 R65 1.83845 0.00000 -0.00001 0.00000 0.00000 1.83844 R66 2.53873 0.00000 0.00001 0.00000 0.00001 2.53874 R67 2.28971 0.00000 0.00000 0.00000 -0.00001 2.28971 R68 2.72629 0.00000 0.00000 0.00000 0.00000 2.72630 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R71 2.05899 0.00000 0.00000 0.00000 0.00000 2.05898 R72 2.92420 0.00001 -0.00003 0.00000 -0.00003 2.92417 R73 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R74 2.70478 0.00000 0.00000 0.00000 0.00000 2.70479 R75 2.92065 0.00000 -0.00001 -0.00001 -0.00003 2.92062 R76 2.91643 -0.00001 -0.00002 0.00000 -0.00002 2.91642 R77 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124 R78 2.75449 -0.00001 -0.00002 -0.00001 -0.00003 2.75446 R79 2.59477 0.00000 0.00000 0.00000 0.00001 2.59478 R80 2.90759 0.00000 -0.00001 0.00000 0.00000 2.90759 R81 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 R82 2.69121 0.00001 0.00001 0.00001 0.00002 2.69122 R83 2.90263 0.00000 0.00000 0.00001 0.00000 2.90264 R84 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R85 2.67186 0.00001 -0.00002 0.00000 -0.00001 2.67185 R86 2.07134 0.00000 0.00000 0.00000 -0.00001 2.07133 R87 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-3.07969 D164 -1.00806 0.00000 -0.00019 -0.00028 -0.00047 -1.00853 D165 -2.49849 0.00000 0.00004 0.00004 0.00008 -2.49841 D166 -0.40811 0.00000 0.00004 0.00005 0.00010 -0.40801 D167 1.69185 0.00000 0.00004 0.00004 0.00008 1.69193 D168 1.69017 0.00000 0.00003 0.00002 0.00005 1.69023 D169 -2.50264 0.00000 0.00004 0.00003 0.00007 -2.50257 D170 -0.40268 0.00000 0.00003 0.00002 0.00005 -0.40263 D171 -0.42755 0.00000 0.00003 0.00005 0.00008 -0.42747 D172 1.66283 0.00000 0.00004 0.00006 0.00009 1.66292 D173 -2.52040 0.00000 0.00003 0.00004 0.00007 -2.52032 D174 2.40046 0.00000 -0.00015 -0.00011 -0.00026 2.40020 D175 0.28553 0.00000 -0.00012 -0.00012 -0.00024 0.28530 D176 -1.81575 0.00000 -0.00012 -0.00011 -0.00023 -1.81598 D177 2.72304 0.00000 0.00002 0.00005 0.00008 2.72311 D178 -1.48204 0.00000 -0.00002 0.00003 0.00001 -1.48203 D179 0.64275 0.00000 0.00002 0.00007 0.00009 0.64284 D180 3.10034 0.00000 0.00001 -0.00001 0.00000 3.10034 D181 0.01504 0.00000 -0.00001 0.00000 -0.00001 0.01503 D182 -1.06820 0.00000 0.00000 0.00003 0.00002 -1.06817 D183 1.03879 0.00000 -0.00001 0.00003 0.00002 1.03882 D184 3.12518 0.00000 -0.00001 0.00003 0.00002 3.12520 D185 -2.59086 0.00000 -0.00021 -0.00023 -0.00044 -2.59130 D186 1.57206 0.00000 -0.00023 -0.00026 -0.00050 1.57156 D187 -0.51305 0.00000 -0.00022 -0.00025 -0.00047 -0.51352 D188 1.67203 0.00000 -0.00022 -0.00021 -0.00044 1.67159 D189 -0.44824 0.00000 -0.00024 -0.00025 -0.00049 -0.44873 D190 -2.53335 0.00000 -0.00023 -0.00024 -0.00047 -2.53381 D191 -0.53485 0.00000 -0.00025 -0.00025 -0.00050 -0.53535 D192 -2.65512 0.00000 -0.00027 -0.00029 -0.00056 -2.65567 D193 1.54296 0.00000 -0.00025 -0.00028 -0.00053 1.54243 D194 -0.66708 0.00000 0.00022 0.00022 0.00044 -0.66663 D195 -2.71748 0.00000 0.00024 0.00025 0.00049 -2.71700 D196 1.56680 0.00000 0.00021 0.00025 0.00046 1.56726 D197 2.44851 0.00000 -0.00016 -0.00016 -0.00033 2.44818 D198 -0.72158 0.00000 -0.00017 -0.00014 -0.00030 -0.72188 D199 -1.76673 0.00000 -0.00022 -0.00020 -0.00042 -1.76714 D200 1.34637 0.00000 -0.00022 -0.00017 -0.00039 1.34598 D201 0.21258 0.00000 -0.00018 -0.00020 -0.00037 0.21221 D202 -2.95750 0.00000 -0.00018 -0.00017 -0.00035 -2.95785 D203 1.60792 0.00000 -0.00002 -0.00007 -0.00009 1.60783 D204 -0.48943 0.00000 -0.00003 -0.00006 -0.00010 -0.48953 D205 -2.56272 0.00000 -0.00003 -0.00007 -0.00009 -2.56281 D206 -0.45725 0.00000 -0.00003 -0.00009 -0.00011 -0.45736 D207 -2.55460 0.00000 -0.00004 -0.00008 -0.00012 -2.55472 D208 1.65530 0.00000 -0.00003 -0.00009 -0.00012 1.65518 D209 -2.56094 0.00000 -0.00003 -0.00007 -0.00011 -2.56105 D210 1.62489 0.00000 -0.00005 -0.00007 -0.00012 1.62478 D211 -0.44840 0.00000 -0.00004 -0.00007 -0.00011 -0.44851 D212 1.16611 0.00000 -0.00008 -0.00005 -0.00012 1.16599 D213 -0.92311 0.00000 -0.00007 -0.00006 -0.00013 -0.92324 D214 -2.96111 0.00000 -0.00007 -0.00006 -0.00013 -2.96124 D215 0.58112 0.00000 0.00003 0.00003 0.00006 0.58118 D216 2.71474 0.00000 0.00002 0.00003 0.00005 2.71479 D217 -1.53329 0.00000 0.00003 0.00004 0.00007 -1.53321 D218 -0.61446 0.00000 -0.00001 0.00004 0.00004 -0.61443 D219 1.41274 0.00000 -0.00008 -0.00002 -0.00010 1.41264 D220 -2.86317 0.00000 -0.00010 -0.00003 -0.00013 -2.86330 D221 1.47597 0.00000 0.00000 0.00005 0.00005 1.47602 D222 -2.78001 0.00000 -0.00006 -0.00002 -0.00008 -2.78009 D223 -0.77273 0.00000 -0.00009 -0.00003 -0.00012 -0.77285 D224 -2.69604 0.00000 0.00001 0.00004 0.00005 -2.69599 D225 -0.66883 0.00000 -0.00006 -0.00003 -0.00008 -0.66892 D226 1.33845 0.00000 -0.00008 -0.00004 -0.00012 1.33833 D227 -2.93511 0.00000 0.00013 -0.00002 0.00011 -2.93500 D228 -0.81115 0.00000 0.00012 -0.00002 0.00010 -0.81105 D229 1.29154 0.00000 0.00014 -0.00004 0.00010 1.29164 D230 -0.99779 0.00000 0.00014 0.00009 0.00023 -0.99756 D231 1.08912 0.00000 0.00014 0.00012 0.00026 1.08937 D232 -3.11490 0.00000 0.00011 0.00008 0.00019 -3.11470 D233 -3.02351 0.00000 0.00019 0.00014 0.00033 -3.02318 D234 -0.93660 0.00000 0.00019 0.00016 0.00036 -0.93624 D235 1.14257 0.00000 0.00016 0.00013 0.00029 1.14287 D236 1.21705 0.00000 0.00019 0.00014 0.00033 1.21738 D237 -2.97922 0.00000 0.00019 0.00017 0.00036 -2.97887 D238 -0.90005 0.00000 0.00016 0.00013 0.00030 -0.89976 D239 1.11056 0.00000 0.00029 0.00000 0.00029 1.11085 D240 -1.09880 0.00000 0.00025 -0.00002 0.00022 -1.09858 D241 3.12960 0.00000 0.00026 -0.00001 0.00026 3.12985 D242 -0.00810 0.00000 0.00006 0.00010 0.00015 -0.00795 D243 -3.12144 0.00000 0.00006 0.00007 0.00013 -3.12131 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004465 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-1.369186D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:39:24 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 -7.564587 0.105494 0.898711 2 6 0 -5.977640 0.237135 -0.864221 3 6 0 -6.608456 1.581774 -1.263060 4 6 0 -8.129469 1.465504 -1.101801 5 6 0 -8.467822 0.821078 0.212788 6 1 0 -6.393218 1.737796 -2.330099 7 1 0 -8.541823 2.483278 -1.133497 8 1 0 -9.449424 0.955934 0.653835 9 1 0 -6.379517 -0.539439 -1.526527 10 8 0 -6.282225 -0.115767 0.481325 11 8 0 -4.571757 0.192348 -1.036668 12 8 0 -6.165408 2.659046 -0.468569 13 1 0 -5.276141 2.907180 -0.794321 14 8 0 -8.594245 0.700873 -2.226557 15 1 0 -9.484340 0.377055 -2.016706 16 6 0 -7.896918 -0.488678 2.243454 17 8 0 -7.275941 -1.615818 2.642781 18 8 0 -8.702220 0.046391 2.971721 19 6 0 -6.687728 -2.561629 1.726699 20 1 0 -6.749232 -3.523325 2.240035 21 1 0 -7.256243 -2.616071 0.793441 22 1 0 -5.648365 -2.316811 1.509068 23 6 0 -2.454670 -0.472757 -0.160739 24 6 0 -0.902595 1.275373 -0.575570 25 6 0 -1.750840 2.069680 0.444749 26 6 0 -3.237248 1.926672 0.099898 27 6 0 -3.683913 0.426606 0.066766 28 1 0 -1.948491 -0.608386 0.801097 29 1 0 -1.471904 3.129264 0.370041 30 1 0 -3.822997 2.460184 0.852536 31 1 0 -4.166557 0.154861 1.002358 32 1 0 -0.654217 1.892160 -1.442694 33 8 0 -1.574102 0.149385 -1.098867 34 8 0 0.295938 0.910849 0.095437 35 8 0 -1.590286 1.595687 1.774865 36 1 0 -0.637601 1.605121 1.961509 37 8 0 -3.473684 2.565772 -1.159713 38 1 0 -3.598127 1.849865 -1.809401 39 6 0 -2.862922 -1.866241 -0.620651 40 8 0 -2.244087 -2.264768 -1.736375 41 8 0 -3.649630 -2.541014 0.010275 42 6 0 -2.580405 -3.592457 -2.183232 43 1 0 -3.648619 -3.658909 -2.403736 44 1 0 -1.989251 -3.751525 -3.084687 45 1 0 -2.324917 -4.327981 -1.416621 46 6 0 2.659340 0.882194 -0.445129 47 6 0 3.630716 -1.040669 0.545802 48 6 0 2.717704 -1.824076 -0.434428 49 6 0 1.294487 -1.263872 -0.383037 50 6 0 1.282146 0.262805 -0.724521 51 1 0 3.304420 0.649000 -1.303283 52 1 0 2.694497 -2.867537 -0.093621 53 1 0 0.672482 -1.789414 -1.116988 54 1 0 1.033286 0.407156 -1.777477 55 1 0 3.595645 -1.483901 1.543423 56 8 0 3.216527 0.310842 0.738202 57 8 0 4.939933 -1.078748 0.026917 58 8 0 3.168185 -1.741719 -1.774092 59 1 0 4.049246 -2.154193 -1.793457 60 8 0 0.809014 -1.504525 0.929697 61 1 0 0.345686 -0.691337 1.195241 62 6 0 2.597996 2.399691 -0.349914 63 8 0 3.434600 2.898085 0.575579 64 8 0 1.906950 3.074028 -1.081928 65 6 0 3.458198 4.337274 0.673260 66 1 0 3.785686 4.776550 -0.271925 67 1 0 2.463861 4.716265 0.920274 68 1 0 4.165640 4.560664 1.471246 69 6 0 7.234103 -1.820273 0.244210 70 6 0 7.542792 0.361917 -0.753774 71 6 0 6.841555 1.116227 0.395600 72 6 0 6.435658 0.160219 1.530799 73 6 0 6.011488 -1.203122 0.964488 74 1 0 7.791251 -2.415415 0.977050 75 1 0 5.941575 1.602090 -0.005123 76 1 0 7.331787 -0.010062 2.138957 77 1 0 5.699079 -1.864724 1.780649 78 1 0 6.808260 0.057088 -1.508009 79 8 0 8.169066 -0.843603 -0.225487 80 8 0 8.511315 1.109138 -1.377491 81 1 0 8.906883 1.679516 -0.691640 82 8 0 7.751685 2.100272 0.876719 83 1 0 7.388991 2.440154 1.710780 84 8 0 5.493007 0.762579 2.395457 85 1 0 4.679032 0.939808 1.880232 86 6 0 6.843336 -2.779990 -0.902478 87 8 0 7.630716 -2.666731 -1.981451 88 8 0 5.938160 -3.578429 -0.829634 89 1 0 8.289570 -1.966082 -1.776294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1356958 0.0220259 0.0207528 Leave Link 202 at Sat Mar 29 13:39:24 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7737.1065136492 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:39:24 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:39:26 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:39:26 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000047 -0.000064 0.000054 Rot= 1.000000 0.000021 0.000002 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:39:28 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= -2856.96978706310 DIIS: error= 1.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96978706310 IErMin= 1 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=1.72D-04 OVMax= 2.35D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 E= -2856.96978891289 Delta-E= -0.000001849787 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96978891289 IErMin= 2 ErrMin= 2.95D-06 ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.105D+01 Coeff: -0.497D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=4.60D-05 DE=-1.85D-06 OVMax= 5.80D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 1.00D+00 1.06D+00 E= -2856.96978890862 Delta-E= 0.000000004262 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96978891289 IErMin= 2 ErrMin= 2.95D-06 ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-08 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.650D+00 0.396D+00 Coeff: -0.468D-01 0.650D+00 0.396D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=3.02D-05 DE= 4.26D-09 OVMax= 4.78D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.08D+00 4.75D-01 E= -2856.96978894111 Delta-E= -0.000000032485 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978894111 IErMin= 4 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.225D+00 0.215D+00 0.578D+00 Coeff: -0.186D-01 0.225D+00 0.215D+00 0.578D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.35D-08 MaxDP=7.91D-06 DE=-3.25D-08 OVMax= 1.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.99D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.05D-01 E= -2856.96978894252 Delta-E= -0.000000001410 Rises=F Damp=F DIIS: error= 6.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978894252 IErMin= 5 ErrMin= 6.55D-07 ErrMax= 6.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-02 0.648D-01 0.884D-01 0.368D+00 0.485D+00 Coeff: -0.605D-02 0.648D-01 0.884D-01 0.368D+00 0.485D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=2.25D-06 DE=-1.41D-09 OVMax= 4.08D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.08D+00 5.13D-01 7.76D-01 6.55D-01 E= -2856.96978894294 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96978894294 IErMin= 6 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 4.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-03 0.149D-02 0.150D-01 0.102D+00 0.225D+00 0.657D+00 Coeff: -0.498D-03 0.149D-02 0.150D-01 0.102D+00 0.225D+00 0.657D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.98D-09 MaxDP=6.23D-07 DE=-4.26D-10 OVMax= 7.51D-07 SCF Done: E(RB3LYP) = -2856.96978894 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0086 KE= 2.832478203336D+03 PE=-2.216638316781D+04 EE= 8.739828661887D+03 Leave Link 502 at Sat Mar 29 13:41:25 2014, MaxMem= 1048576000 cpu: 925.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:41:25 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:41:25 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:42:20 2014, MaxMem= 1048576000 cpu: 437.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63326451D+00 5.69178339D-01-5.88853704D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007450 0.000002545 -0.000003682 2 6 0.000004530 0.000008706 0.000000219 3 6 -0.000000504 -0.000001228 0.000001243 4 6 0.000001231 0.000000634 0.000001228 5 6 -0.000001515 0.000002777 -0.000002257 6 1 0.000002077 -0.000000155 -0.000002850 7 1 0.000000067 0.000002113 -0.000001979 8 1 -0.000000233 0.000001500 -0.000001061 9 1 -0.000001826 0.000000530 -0.000003345 10 8 -0.000005183 -0.000006770 -0.000000197 11 8 -0.000005507 -0.000007638 -0.000003224 12 8 -0.000002245 0.000002094 0.000001749 13 1 0.000000215 -0.000000541 -0.000002944 14 8 0.000000391 -0.000002864 -0.000001161 15 1 -0.000000153 0.000002719 -0.000001583 16 6 0.000000287 0.000000537 0.000002133 17 8 0.000003456 0.000003235 -0.000002405 18 8 -0.000003247 0.000001779 -0.000000897 19 6 -0.000002550 0.000002697 0.000003182 20 1 -0.000001697 0.000000913 0.000000363 21 1 -0.000001648 0.000002512 -0.000001774 22 1 0.000001278 0.000002423 -0.000000157 23 6 0.000003468 0.000003884 -0.000006566 24 6 0.000014136 0.000008017 0.000012027 25 6 -0.000000213 -0.000005268 -0.000003601 26 6 0.000002746 0.000000261 -0.000000277 27 6 0.000005216 0.000002148 0.000004564 28 1 0.000000535 -0.000000953 0.000001452 29 1 0.000000715 0.000002347 -0.000001412 30 1 0.000000905 0.000002167 0.000001561 31 1 -0.000001797 0.000001441 -0.000000737 32 1 -0.000000451 -0.000000120 -0.000003338 33 8 -0.000010220 -0.000006931 -0.000001905 34 8 -0.000006517 -0.000000319 -0.000003769 35 8 0.000000905 0.000003075 -0.000002734 36 1 -0.000001101 -0.000002119 -0.000000286 37 8 0.000001525 0.000003248 -0.000003672 38 1 -0.000000305 -0.000001348 -0.000000662 39 6 0.000002287 0.000003988 0.000006562 40 8 0.000000574 -0.000000728 -0.000003136 41 8 -0.000003104 -0.000001674 -0.000000359 42 6 -0.000001544 -0.000001050 0.000000824 43 1 -0.000001005 -0.000000038 0.000000755 44 1 0.000000415 -0.000000319 -0.000000253 45 1 -0.000000119 -0.000000564 0.000001741 46 6 0.000003603 -0.000006075 0.000006107 47 6 -0.000013223 0.000011888 0.000009797 48 6 0.000006972 0.000003383 -0.000004633 49 6 0.000008205 0.000011043 -0.000016975 50 6 -0.000009251 -0.000002919 0.000003950 51 1 0.000001063 0.000000354 -0.000000163 52 1 -0.000003647 -0.000002738 0.000001125 53 1 -0.000001741 -0.000002123 0.000004758 54 1 0.000001347 -0.000000026 -0.000001356 55 1 0.000000792 -0.000001485 0.000001195 56 8 0.000003921 -0.000005314 -0.000004364 57 8 0.000010072 -0.000010514 -0.000005324 58 8 -0.000006416 -0.000006745 0.000004417 59 1 0.000004763 0.000003164 0.000002038 60 8 -0.000005144 -0.000008269 0.000012099 61 1 -0.000002122 0.000005058 -0.000000150 62 6 0.000000711 0.000001074 -0.000005040 63 8 -0.000001566 0.000000910 0.000003004 64 8 0.000000683 0.000000316 0.000000706 65 6 0.000002357 -0.000002178 -0.000002782 66 1 0.000000297 -0.000000308 -0.000001570 67 1 -0.000000491 0.000000196 0.000000426 68 1 0.000001448 0.000000262 -0.000000451 69 6 0.000002701 -0.000001250 -0.000000453 70 6 -0.000003039 -0.000008047 0.000006240 71 6 0.000003552 -0.000004242 -0.000013827 72 6 0.000003340 0.000001637 -0.000001420 73 6 -0.000010101 0.000006792 0.000001762 74 1 -0.000000752 -0.000000460 0.000002700 75 1 0.000000021 0.000000503 0.000002795 76 1 -0.000000130 -0.000000920 0.000003357 77 1 -0.000000226 -0.000004254 -0.000000132 78 1 -0.000000939 -0.000001388 0.000000384 79 8 0.000002569 0.000000910 -0.000000843 80 8 0.000001404 -0.000001520 -0.000005886 81 1 0.000000387 -0.000001301 0.000005487 82 8 -0.000004791 0.000000915 0.000007808 83 1 0.000003316 0.000001521 -0.000002724 84 8 -0.000007092 -0.000003445 0.000006135 85 1 0.000005817 0.000002511 -0.000001721 86 6 -0.000006304 -0.000003268 0.000001160 87 8 0.000001756 0.000000123 0.000001407 88 8 0.000003218 0.000000010 0.000003686 89 1 0.000000931 -0.000001447 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016975 RMS 0.000004106 Leave Link 716 at Sat Mar 29 13:42:20 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013229 RMS 0.000002025 Search for a local minimum. Step number 59 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20250D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -2.05D-08 DEPred=-1.37D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.38D-03 DXMaxT set to 3.51D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 0 -1 0 -1 1 0 ITU= 0 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00081 0.00181 0.00210 0.00269 0.00340 Eigenvalues --- 0.00414 0.00487 0.00535 0.00567 0.00624 Eigenvalues --- 0.00660 0.00747 0.00819 0.00870 0.00896 Eigenvalues --- 0.00990 0.01138 0.01186 0.01293 0.01315 Eigenvalues --- 0.01340 0.01433 0.01461 0.01502 0.01528 Eigenvalues --- 0.01570 0.01593 0.01631 0.01826 0.01843 Eigenvalues --- 0.01938 0.02051 0.02165 0.02208 0.02349 Eigenvalues --- 0.02358 0.02603 0.03030 0.03036 0.03204 Eigenvalues --- 0.03284 0.03602 0.03818 0.03846 0.03936 Eigenvalues --- 0.04173 0.04358 0.04446 0.04468 0.04573 Eigenvalues --- 0.04623 0.04675 0.04758 0.04806 0.04889 Eigenvalues --- 0.04930 0.04997 0.05026 0.05104 0.05172 Eigenvalues --- 0.05215 0.05292 0.05408 0.05434 0.05498 Eigenvalues --- 0.05599 0.05708 0.05783 0.05902 0.06071 Eigenvalues --- 0.06112 0.06164 0.06273 0.06317 0.06421 Eigenvalues --- 0.06664 0.06755 0.06762 0.06829 0.06983 Eigenvalues --- 0.07074 0.07106 0.07178 0.07360 0.07407 Eigenvalues --- 0.07495 0.07556 0.07785 0.08135 0.08278 Eigenvalues --- 0.08590 0.08829 0.08862 0.09083 0.09680 Eigenvalues --- 0.09956 0.09993 0.10079 0.10244 0.10244 Eigenvalues --- 0.10488 0.10669 0.10699 0.10732 0.10917 Eigenvalues --- 0.11594 0.11663 0.12607 0.12766 0.13359 Eigenvalues --- 0.14525 0.15346 0.15613 0.15833 0.15944 Eigenvalues --- 0.15960 0.15990 0.15994 0.16000 0.16002 Eigenvalues --- 0.16009 0.16026 0.16040 0.16086 0.16148 Eigenvalues --- 0.16171 0.16237 0.16464 0.16559 0.16723 Eigenvalues --- 0.16884 0.17128 0.17346 0.17506 0.17531 Eigenvalues --- 0.17744 0.18349 0.18594 0.18879 0.19157 Eigenvalues --- 0.19513 0.19921 0.20363 0.20569 0.20856 Eigenvalues --- 0.21326 0.21628 0.22061 0.22625 0.23510 Eigenvalues --- 0.23650 0.23918 0.23969 0.24802 0.24925 Eigenvalues --- 0.24966 0.25030 0.25128 0.25199 0.25356 Eigenvalues --- 0.25635 0.25786 0.25943 0.26387 0.26460 Eigenvalues --- 0.26995 0.27148 0.27413 0.27609 0.27913 Eigenvalues --- 0.28129 0.28356 0.28563 0.28588 0.28812 Eigenvalues --- 0.29461 0.30011 0.30166 0.30327 0.30465 Eigenvalues --- 0.30519 0.30555 0.30621 0.30670 0.30685 Eigenvalues --- 0.30736 0.30845 0.30876 0.30921 0.31032 Eigenvalues --- 0.31113 0.31130 0.31152 0.31180 0.31320 Eigenvalues --- 0.31375 0.31441 0.31603 0.31696 0.31778 Eigenvalues --- 0.31802 0.31827 0.31921 0.31935 0.31947 Eigenvalues --- 0.31962 0.32151 0.32618 0.32974 0.33565 Eigenvalues --- 0.33967 0.34837 0.35183 0.37437 0.37726 Eigenvalues --- 0.38264 0.38802 0.40631 0.40707 0.40890 Eigenvalues --- 0.40991 0.41269 0.41455 0.41618 0.41750 Eigenvalues --- 0.42221 0.42577 0.42784 0.43403 0.43593 Eigenvalues --- 0.43700 0.44290 0.44649 0.44786 0.45375 Eigenvalues --- 0.45691 0.46625 0.46807 0.48737 0.51576 Eigenvalues --- 0.52141 0.52302 0.52888 0.53111 0.53244 Eigenvalues --- 0.53374 0.53609 0.53804 0.53925 0.54119 Eigenvalues --- 0.54363 0.54441 0.54707 0.55285 0.57447 Eigenvalues --- 0.71464 0.77814 0.87998 0.89866 0.90048 Eigenvalues --- 0.90322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-3.77975416D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.72D-08 SmlDif= 1.00D-05 RMS Error= 0.6782985892D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.69384 -0.43126 -0.57320 0.20818 0.10245 Iteration 1 RMS(Cart)= 0.00066630 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.91D-03 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R2 2.58252 0.00000 0.00001 0.00000 0.00000 2.58252 R3 2.84830 0.00000 0.00000 0.00000 0.00000 2.84830 R4 2.90616 0.00000 0.00001 0.00000 0.00000 2.90616 R5 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R6 2.69099 0.00000 -0.00001 0.00000 -0.00001 2.69098 R7 2.67798 0.00000 0.00002 0.00000 0.00002 2.67800 R8 2.89875 0.00000 -0.00001 0.00000 -0.00001 2.89874 R9 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 R10 2.66446 0.00000 0.00000 0.00000 0.00000 2.66446 R11 2.83957 0.00000 0.00000 0.00000 0.00000 2.83957 R12 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R13 2.71605 0.00000 0.00000 0.00000 0.00000 2.71605 R14 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R15 2.71273 0.00001 0.00001 0.00000 0.00001 2.71274 R16 1.85008 0.00000 0.00000 0.00000 0.00000 1.85008 R17 1.83329 0.00000 0.00000 0.00000 0.00000 1.83329 R18 2.54624 0.00000 0.00001 0.00000 0.00001 2.54625 R19 2.28741 0.00000 0.00000 0.00000 0.00000 2.28741 R20 2.72524 0.00000 0.00000 0.00000 0.00000 2.72524 R21 2.06331 0.00000 0.00000 0.00000 0.00000 2.06332 R22 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R23 2.05935 0.00000 0.00000 0.00000 0.00000 2.05935 R24 2.91021 0.00000 0.00001 -0.00001 0.00000 2.91021 R25 2.06987 0.00000 0.00001 0.00000 0.00000 2.06987 R26 2.70075 0.00000 -0.00001 0.00000 -0.00001 2.70074 R27 2.87834 0.00000 -0.00001 0.00000 -0.00001 2.87833 R28 2.92236 -0.00001 0.00000 -0.00001 -0.00001 2.92235 R29 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R30 2.66753 0.00001 0.00000 0.00001 0.00001 2.66754 R31 2.68555 -0.00001 0.00001 0.00000 0.00001 2.68555 R32 2.89614 0.00000 -0.00001 0.00000 -0.00001 2.89614 R33 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 R34 2.68558 0.00000 -0.00001 0.00000 0.00000 2.68557 R35 2.95837 0.00000 0.00000 0.00001 0.00000 2.95838 R36 2.06508 0.00000 0.00000 0.00000 0.00000 2.06509 R37 2.70632 0.00000 0.00002 0.00000 0.00002 2.70633 R38 2.05461 0.00000 0.00000 0.00000 0.00000 2.05461 R39 2.71549 0.00000 -0.00002 -0.00001 -0.00002 2.71547 R40 1.83462 0.00000 0.00000 0.00000 0.00000 1.83462 R41 1.84198 0.00000 0.00001 0.00000 0.00001 1.84198 R42 2.52589 0.00000 -0.00001 0.00001 0.00000 2.52589 R43 2.29296 0.00000 0.00001 0.00000 0.00000 2.29296 R44 2.72248 0.00000 0.00000 0.00000 0.00001 2.72249 R45 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R46 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R47 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R48 2.90205 0.00000 0.00000 0.00000 0.00000 2.90205 R49 2.07606 0.00000 0.00000 0.00000 -0.00001 2.07606 R50 2.69720 0.00000 0.00000 0.00000 0.00000 2.69720 R51 2.87563 0.00000 0.00000 0.00000 0.00000 2.87564 R52 2.93253 0.00000 -0.00003 -0.00003 -0.00006 2.93247 R53 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R54 2.69586 -0.00001 0.00002 0.00000 0.00002 2.69588 R55 2.66226 0.00001 0.00000 0.00001 0.00001 2.66227 R56 2.89197 0.00000 -0.00001 0.00000 -0.00001 2.89196 R57 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R58 2.67543 0.00000 0.00002 0.00002 0.00003 2.67546 R59 2.95638 0.00000 -0.00001 0.00000 -0.00001 2.95637 R60 2.07162 0.00000 0.00000 0.00000 -0.00001 2.07161 R61 2.68372 0.00001 0.00002 0.00001 0.00003 2.68375 R62 2.06273 0.00000 0.00000 0.00000 0.00000 2.06274 R63 2.70088 0.00000 0.00004 0.00003 0.00007 2.70095 R64 1.83875 0.00000 -0.00002 -0.00001 -0.00003 1.83873 R65 1.83844 0.00000 0.00000 0.00001 0.00000 1.83845 R66 2.53874 0.00000 0.00001 0.00000 0.00001 2.53875 R67 2.28971 0.00000 0.00000 0.00000 -0.00001 2.28970 R68 2.72630 0.00000 0.00000 0.00000 0.00000 2.72630 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R71 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R72 2.92417 0.00000 0.00000 -0.00003 -0.00003 2.92414 R73 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R74 2.70479 0.00000 0.00000 0.00000 0.00001 2.70480 R75 2.92062 0.00000 -0.00001 -0.00002 -0.00004 2.92058 R76 2.91642 0.00000 -0.00003 0.00001 -0.00002 2.91639 R77 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124 R78 2.75446 0.00000 -0.00003 -0.00001 -0.00004 2.75442 R79 2.59478 0.00000 0.00001 0.00000 0.00002 2.59479 R80 2.90759 0.00000 0.00000 0.00000 0.00000 2.90759 R81 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 R82 2.69122 0.00000 0.00002 -0.00001 0.00001 2.69124 R83 2.90264 0.00000 0.00001 0.00000 0.00001 2.90264 R84 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R85 2.67185 0.00000 0.00000 -0.00001 -0.00001 2.67184 R86 2.07133 0.00000 0.00000 0.00000 0.00000 2.07133 R87 1.84401 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-0.00054 1.59144 D146 -0.53818 0.00000 -0.00032 -0.00022 -0.00054 -0.53872 D147 -0.60227 0.00000 0.00027 0.00016 0.00043 -0.60184 D148 -2.70591 0.00000 0.00030 0.00017 0.00047 -2.70544 D149 1.49796 0.00000 0.00028 0.00017 0.00045 1.49841 D150 -2.48945 0.00000 -0.00041 -0.00032 -0.00073 -2.49018 D151 -0.37661 0.00000 -0.00044 -0.00034 -0.00079 -0.37740 D152 1.63527 0.00000 -0.00042 -0.00033 -0.00075 1.63452 D153 1.00323 0.00000 0.00008 0.00005 0.00013 1.00336 D154 3.08990 0.00000 0.00010 0.00006 0.00016 3.09006 D155 -1.11659 0.00000 0.00009 0.00005 0.00014 -1.11645 D156 3.04518 0.00000 0.00009 0.00007 0.00016 3.04534 D157 -1.15133 0.00000 0.00012 0.00008 0.00019 -1.15114 D158 0.92536 0.00000 0.00010 0.00007 0.00017 0.92553 D159 -1.14128 0.00000 0.00011 0.00007 0.00018 -1.14110 D160 0.94539 0.00000 0.00013 0.00008 0.00021 0.94561 D161 3.02209 0.00000 0.00012 0.00007 0.00019 3.02228 D162 1.08546 0.00000 -0.00039 -0.00029 -0.00068 1.08477 D163 -3.07969 0.00000 -0.00043 -0.00030 -0.00073 -3.08043 D164 -1.00853 0.00000 -0.00039 -0.00030 -0.00068 -1.00921 D165 -2.49841 0.00000 0.00004 0.00005 0.00009 -2.49831 D166 -0.40801 0.00000 0.00006 0.00004 0.00011 -0.40791 D167 1.69193 0.00000 0.00004 0.00005 0.00009 1.69201 D168 1.69023 0.00000 0.00000 0.00005 0.00005 1.69028 D169 -2.50257 0.00000 0.00002 0.00004 0.00006 -2.50250 D170 -0.40263 0.00000 -0.00001 0.00005 0.00004 -0.40258 D171 -0.42747 0.00000 0.00001 0.00006 0.00008 -0.42739 D172 1.66292 0.00000 0.00004 0.00005 0.00009 1.66301 D173 -2.52032 0.00000 0.00001 0.00006 0.00007 -2.52025 D174 2.40020 0.00000 -0.00006 -0.00009 -0.00015 2.40005 D175 0.28530 0.00000 -0.00005 -0.00008 -0.00013 0.28517 D176 -1.81598 0.00000 -0.00004 -0.00009 -0.00013 -1.81611 D177 2.72311 0.00000 0.00014 0.00005 0.00018 2.72330 D178 -1.48203 0.00000 0.00010 0.00001 0.00011 -1.48192 D179 0.64284 0.00000 0.00016 0.00007 0.00022 0.64306 D180 3.10034 0.00000 0.00000 -0.00001 -0.00001 3.10034 D181 0.01503 0.00000 -0.00002 -0.00001 -0.00002 0.01501 D182 -1.06817 0.00000 0.00012 0.00003 0.00015 -1.06802 D183 1.03882 0.00000 0.00012 0.00004 0.00015 1.03897 D184 3.12520 0.00000 0.00011 0.00003 0.00014 3.12534 D185 -2.59130 0.00000 -0.00024 -0.00016 -0.00041 -2.59171 D186 1.57156 0.00000 -0.00029 -0.00017 -0.00046 1.57110 D187 -0.51352 0.00000 -0.00027 -0.00018 -0.00045 -0.51397 D188 1.67159 0.00000 -0.00024 -0.00017 -0.00042 1.67118 D189 -0.44873 0.00000 -0.00029 -0.00018 -0.00047 -0.44920 D190 -2.53381 0.00000 -0.00027 -0.00019 -0.00046 -2.53427 D191 -0.53535 0.00000 -0.00028 -0.00019 -0.00047 -0.53582 D192 -2.65567 0.00000 -0.00032 -0.00020 -0.00053 -2.65620 D193 1.54243 0.00000 -0.00031 -0.00021 -0.00051 1.54191 D194 -0.66663 0.00000 0.00025 0.00017 0.00042 -0.66622 D195 -2.71700 0.00000 0.00028 0.00019 0.00046 -2.71653 D196 1.56726 0.00000 0.00026 0.00016 0.00042 1.56768 D197 2.44818 0.00000 -0.00021 -0.00013 -0.00034 2.44784 D198 -0.72188 0.00000 -0.00020 -0.00015 -0.00035 -0.72222 D199 -1.76714 0.00000 -0.00026 -0.00018 -0.00044 -1.76758 D200 1.34598 0.00000 -0.00025 -0.00020 -0.00045 1.34553 D201 0.21221 0.00000 -0.00024 -0.00014 -0.00038 0.21183 D202 -2.95785 0.00000 -0.00022 -0.00016 -0.00039 -2.95824 D203 1.60783 0.00000 -0.00008 0.00002 -0.00006 1.60776 D204 -0.48953 0.00000 -0.00009 0.00002 -0.00008 -0.48961 D205 -2.56281 0.00000 -0.00008 0.00001 -0.00007 -2.56288 D206 -0.45736 0.00000 -0.00009 0.00000 -0.00010 -0.45746 D207 -2.55472 0.00000 -0.00011 0.00000 -0.00011 -2.55483 D208 1.65518 0.00000 -0.00010 0.00000 -0.00010 1.65508 D209 -2.56105 0.00000 -0.00010 0.00001 -0.00009 -2.56114 D210 1.62478 0.00000 -0.00011 0.00001 -0.00010 1.62468 D211 -0.44851 0.00000 -0.00010 0.00001 -0.00009 -0.44860 D212 1.16599 0.00000 -0.00005 -0.00007 -0.00012 1.16587 D213 -0.92324 0.00000 -0.00005 -0.00008 -0.00013 -0.92337 D214 -2.96124 0.00000 -0.00005 -0.00009 -0.00013 -2.96137 D215 0.58118 0.00000 0.00004 0.00007 0.00011 0.58129 D216 2.71479 0.00000 0.00003 0.00006 0.00008 2.71488 D217 -1.53321 0.00000 0.00004 0.00007 0.00011 -1.53310 D218 -0.61443 0.00000 0.00003 -0.00002 0.00001 -0.61442 D219 1.41264 0.00000 -0.00005 -0.00005 -0.00010 1.41254 D220 -2.86330 0.00000 -0.00007 -0.00006 -0.00013 -2.86343 D221 1.47602 0.00000 0.00006 -0.00002 0.00003 1.47606 D222 -2.78009 0.00000 -0.00002 -0.00005 -0.00008 -2.78017 D223 -0.77285 0.00000 -0.00004 -0.00006 -0.00010 -0.77295 D224 -2.69599 0.00000 0.00005 -0.00003 0.00002 -2.69597 D225 -0.66892 0.00000 -0.00003 -0.00006 -0.00009 -0.66901 D226 1.33833 0.00000 -0.00005 -0.00007 -0.00012 1.33821 D227 -2.93500 0.00000 0.00005 0.00002 0.00007 -2.93493 D228 -0.81105 0.00000 0.00004 0.00002 0.00006 -0.81099 D229 1.29164 0.00000 0.00004 0.00001 0.00006 1.29170 D230 -0.99756 0.00000 0.00013 0.00012 0.00025 -0.99732 D231 1.08937 0.00000 0.00014 0.00011 0.00026 1.08963 D232 -3.11470 0.00000 0.00010 0.00009 0.00019 -3.11451 D233 -3.02318 0.00000 0.00018 0.00014 0.00032 -3.02286 D234 -0.93624 0.00000 0.00020 0.00013 0.00033 -0.93591 D235 1.14287 0.00000 0.00015 0.00011 0.00026 1.14313 D236 1.21738 0.00000 0.00019 0.00015 0.00033 1.21772 D237 -2.97887 0.00000 0.00020 0.00014 0.00035 -2.97852 D238 -0.89976 0.00000 0.00016 0.00012 0.00027 -0.89948 D239 1.11085 0.00000 0.00016 -0.00001 0.00014 1.11099 D240 -1.09858 0.00000 0.00012 -0.00002 0.00010 -1.09849 D241 3.12985 0.00000 0.00014 -0.00001 0.00013 3.12998 D242 -0.00795 0.00000 0.00008 0.00005 0.00013 -0.00782 D243 -3.12131 0.00000 0.00007 0.00007 0.00014 -3.12117 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004911 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-1.116333D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:42:21 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.564402 0.105363 0.898977 2 6 0 -5.977656 0.237148 -0.864153 3 6 0 -6.608555 1.581812 -1.262781 4 6 0 -8.129543 1.465495 -1.101369 5 6 0 -8.467717 0.821036 0.213250 6 1 0 -6.393421 1.737947 -2.329827 7 1 0 -8.541937 2.483254 -1.133009 8 1 0 -9.449230 0.955933 0.654479 9 1 0 -6.379527 -0.539359 -1.526541 10 8 0 -6.282127 -0.115966 0.481358 11 8 0 -4.571774 0.192471 -1.036712 12 8 0 -6.165460 2.659011 -0.468221 13 1 0 -5.276225 2.907206 -0.794010 14 8 0 -8.594416 0.700859 -2.226082 15 1 0 -9.484452 0.376959 -2.016111 16 6 0 -7.896529 -0.488855 2.243749 17 8 0 -7.275379 -1.615932 2.642998 18 8 0 -8.701785 0.046141 2.972119 19 6 0 -6.687357 -2.561773 1.726825 20 1 0 -6.748849 -3.523474 2.240156 21 1 0 -7.256006 -2.616168 0.793646 22 1 0 -5.648009 -2.317010 1.509051 23 6 0 -2.454608 -0.472699 -0.160996 24 6 0 -0.902617 1.275520 -0.575738 25 6 0 -1.750800 2.069674 0.444741 26 6 0 -3.237224 1.926680 0.099975 27 6 0 -3.683860 0.426606 0.066699 28 1 0 -1.948361 -0.608415 0.800793 29 1 0 -1.471876 3.129270 0.370148 30 1 0 -3.822934 2.460088 0.852721 31 1 0 -4.166444 0.154738 1.002284 32 1 0 -0.654324 1.892423 -1.442805 33 8 0 -1.574127 0.149568 -1.099117 34 8 0 0.295977 0.910931 0.095133 35 8 0 -1.590143 1.595505 1.774780 36 1 0 -0.637450 1.604904 1.961370 37 8 0 -3.473746 2.565920 -1.159559 38 1 0 -3.598400 1.850063 -1.809267 39 6 0 -2.862848 -1.866149 -0.621012 40 8 0 -2.244026 -2.264587 -1.736774 41 8 0 -3.649547 -2.540979 0.009867 42 6 0 -2.580322 -3.592258 -2.183710 43 1 0 -3.648543 -3.658727 -2.404174 44 1 0 -1.989198 -3.751244 -3.085200 45 1 0 -2.324779 -4.327824 -1.417158 46 6 0 2.659354 0.882400 -0.445528 47 6 0 3.630573 -1.040760 0.545216 48 6 0 2.717717 -1.823811 -0.435396 49 6 0 1.294486 -1.263668 -0.383934 50 6 0 1.282142 0.263091 -0.725015 51 1 0 3.304406 0.649406 -1.303753 52 1 0 2.694556 -2.867419 -0.095035 53 1 0 0.672500 -1.789032 -1.118023 54 1 0 1.033254 0.407714 -1.777929 55 1 0 3.595051 -1.484132 1.542760 56 8 0 3.216586 0.310817 0.737669 57 8 0 4.939959 -1.079153 0.026768 58 8 0 3.168332 -1.740847 -1.774996 59 1 0 4.049680 -2.152679 -1.794300 60 8 0 0.808957 -1.504682 0.928731 61 1 0 0.345713 -0.691522 1.194517 62 6 0 2.597993 2.399877 -0.349955 63 8 0 3.434693 2.898043 0.575579 64 8 0 1.906856 3.074384 -1.081721 65 6 0 3.458316 4.337208 0.673621 66 1 0 3.785566 4.776726 -0.271533 67 1 0 2.464038 4.716131 0.920984 68 1 0 4.165952 4.560391 1.471492 69 6 0 7.234159 -1.820327 0.245390 70 6 0 7.542587 0.361400 -0.753762 71 6 0 6.841132 1.116155 0.395169 72 6 0 6.435137 0.160602 1.530719 73 6 0 6.011175 -1.202991 0.964851 74 1 0 7.791247 -2.414709 0.978893 75 1 0 5.941180 1.601800 -0.005880 76 1 0 7.331219 -0.009431 2.139017 77 1 0 5.698490 -1.864293 1.781147 78 1 0 6.808172 0.056138 -1.507938 79 8 0 8.168968 -0.843763 -0.224844 80 8 0 8.511080 1.108466 -1.377728 81 1 0 8.906562 1.679150 -0.692084 82 8 0 7.751134 2.100471 0.875998 83 1 0 7.388320 2.440639 1.709891 84 8 0 5.492444 0.763288 2.395092 85 1 0 4.678459 0.940203 1.879775 86 6 0 6.843923 -2.781106 -0.900563 87 8 0 7.631230 -2.668238 -1.979655 88 8 0 5.939191 -3.579959 -0.827035 89 1 0 8.289773 -1.967159 -1.774985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1356885 0.0220265 0.0207530 Leave Link 202 at Sat Mar 29 13:42:21 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 7737.1254585360 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:42:21 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:42:23 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:42:23 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000054 -0.000082 0.000069 Rot= 1.000000 0.000022 0.000003 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:42:25 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= -2856.96978687908 DIIS: error= 1.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96978687908 IErMin= 1 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=1.87D-04 OVMax= 2.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 E= -2856.96978892469 Delta-E= -0.000002045606 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96978892469 IErMin= 2 ErrMin= 3.20D-06 ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.105D+01 Coeff: -0.480D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.83D-07 MaxDP=5.02D-05 DE=-2.05D-06 OVMax= 6.46D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.67D-07 CP: 1.00D+00 1.05D+00 E= -2856.96978891788 Delta-E= 0.000000006807 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96978892469 IErMin= 2 ErrMin= 3.20D-06 ErrMax= 5.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-08 BMatP= 2.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.651D+00 0.396D+00 Coeff: -0.469D-01 0.651D+00 0.396D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=3.34D-05 DE= 6.81D-09 OVMax= 5.36D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.07D+00 4.70D-01 E= -2856.96978895634 Delta-E= -0.000000038459 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978895634 IErMin= 4 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 2.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.228D+00 0.215D+00 0.576D+00 Coeff: -0.189D-01 0.228D+00 0.215D+00 0.576D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=8.83D-06 DE=-3.85D-08 OVMax= 1.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 1.00D+00 1.08D+00 4.97D-01 6.98D-01 E= -2856.96978895841 Delta-E= -0.000000002068 Rises=F Damp=F DIIS: error= 6.86D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978895841 IErMin= 5 ErrMin= 6.86D-07 ErrMax= 6.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-02 0.668D-01 0.881D-01 0.365D+00 0.486D+00 Coeff: -0.623D-02 0.668D-01 0.881D-01 0.365D+00 0.486D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.42D-06 DE=-2.07D-09 OVMax= 4.53D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.08D+00 5.08D-01 7.69D-01 6.58D-01 E= -2856.96978895878 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96978895878 IErMin= 6 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 5.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-03 0.200D-02 0.148D-01 0.100D+00 0.225D+00 0.658D+00 Coeff: -0.542D-03 0.200D-02 0.148D-01 0.100D+00 0.225D+00 0.658D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.51D-09 MaxDP=6.66D-07 DE=-3.73D-10 OVMax= 7.96D-07 SCF Done: E(RB3LYP) = -2856.96978896 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0086 KE= 2.832478198246D+03 PE=-2.216641900527D+04 EE= 8.739845559527D+03 Leave Link 502 at Sat Mar 29 13:44:21 2014, MaxMem= 1048576000 cpu: 924.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:44:22 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:44:22 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:45:17 2014, MaxMem= 1048576000 cpu: 435.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.63113555D+00 5.70748011D-01-5.89672198D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005844 0.000001103 -0.000004164 2 6 0.000005016 0.000007776 -0.000002955 3 6 0.000001293 -0.000002333 0.000000190 4 6 -0.000000885 0.000000015 0.000001631 5 6 -0.000000569 0.000002670 -0.000002908 6 1 0.000001466 0.000000270 -0.000001970 7 1 0.000000199 0.000001834 -0.000001569 8 1 -0.000000243 0.000001268 -0.000000910 9 1 -0.000002018 0.000000806 -0.000003126 10 8 -0.000003170 -0.000002719 0.000001605 11 8 -0.000005463 -0.000007433 -0.000000648 12 8 -0.000001662 0.000003048 0.000002728 13 1 0.000001174 0.000000406 -0.000002965 14 8 0.000000924 -0.000002624 -0.000001401 15 1 -0.000000521 0.000002752 -0.000001666 16 6 0.000003009 -0.000000870 0.000002329 17 8 0.000000506 0.000004457 -0.000002349 18 8 -0.000003326 0.000002059 -0.000000343 19 6 -0.000002589 0.000002596 0.000001993 20 1 -0.000001239 0.000001145 0.000000607 21 1 -0.000000797 0.000001981 -0.000001331 22 1 0.000000420 0.000002215 -0.000000292 23 6 0.000001778 0.000003205 -0.000003218 24 6 0.000011660 0.000004226 0.000011529 25 6 0.000002654 -0.000004553 -0.000003878 26 6 -0.000000058 0.000001843 -0.000001740 27 6 0.000004006 0.000003071 0.000000567 28 1 -0.000000377 -0.000000208 0.000000263 29 1 -0.000000317 0.000002674 -0.000000687 30 1 0.000001008 0.000002393 0.000000815 31 1 -0.000001573 0.000001182 -0.000000015 32 1 -0.000000037 -0.000000988 -0.000002685 33 8 -0.000007641 -0.000004600 -0.000003005 34 8 -0.000007069 0.000003468 -0.000004500 35 8 -0.000002457 0.000002455 -0.000000269 36 1 0.000000712 -0.000000844 -0.000001510 37 8 -0.000000526 -0.000001159 0.000000334 38 1 0.000001727 -0.000000586 -0.000001243 39 6 -0.000001922 0.000001273 0.000006633 40 8 0.000001849 -0.000001159 -0.000004009 41 8 -0.000000263 -0.000000031 -0.000000876 42 6 -0.000001279 0.000000177 0.000001273 43 1 -0.000000974 -0.000000189 0.000000621 44 1 0.000000230 -0.000000460 -0.000000077 45 1 -0.000000187 -0.000000657 0.000001438 46 6 0.000003046 -0.000001785 0.000003452 47 6 -0.000013573 0.000010482 0.000007764 48 6 0.000008095 0.000002281 -0.000001596 49 6 0.000002808 0.000006840 -0.000006616 50 6 -0.000005295 -0.000004445 0.000001323 51 1 -0.000000029 -0.000000109 0.000000102 52 1 -0.000002850 -0.000002447 0.000000691 53 1 -0.000000708 -0.000002429 0.000003196 54 1 0.000001500 0.000000267 -0.000000461 55 1 0.000001248 -0.000001559 0.000001244 56 8 0.000003014 -0.000008540 -0.000003951 57 8 0.000006635 -0.000005477 -0.000003951 58 8 -0.000005514 -0.000004757 0.000003921 59 1 0.000003786 0.000000918 0.000001868 60 8 -0.000002239 -0.000006087 0.000005017 61 1 -0.000001213 0.000003790 -0.000000759 62 6 0.000002788 0.000001512 0.000001586 63 8 -0.000003505 0.000000985 -0.000000436 64 8 0.000002059 0.000001053 -0.000001185 65 6 0.000001881 -0.000002009 -0.000002250 66 1 0.000000562 -0.000000396 -0.000001337 67 1 -0.000000325 0.000000127 0.000000196 68 1 0.000001254 0.000000322 -0.000000655 69 6 -0.000001062 -0.000002213 -0.000001190 70 6 -0.000001066 -0.000004929 -0.000001112 71 6 0.000003842 0.000003021 -0.000006207 72 6 0.000001056 0.000003233 -0.000000185 73 6 -0.000003888 0.000004110 0.000001940 74 1 0.000000345 -0.000000599 0.000001471 75 1 0.000001081 -0.000000141 0.000002046 76 1 0.000000384 -0.000000347 0.000002509 77 1 -0.000000851 -0.000002572 0.000000080 78 1 0.000000826 -0.000001466 0.000000177 79 8 0.000002448 -0.000003781 0.000000422 80 8 -0.000001085 -0.000004640 -0.000007766 81 1 0.000000168 -0.000000722 0.000007212 82 8 -0.000007616 -0.000001201 0.000008307 83 1 0.000003265 0.000000958 -0.000002709 84 8 -0.000007237 -0.000005815 0.000004060 85 1 0.000005313 0.000004552 -0.000000897 86 6 0.000002441 -0.000002584 0.000001459 87 8 -0.000001433 0.000000335 0.000003029 88 8 -0.000000254 -0.000002440 0.000002067 89 1 0.000001586 -0.000002249 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013573 RMS 0.000003265 Leave Link 716 at Sat Mar 29 13:45:17 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 0.000009276 RMS 0.000001744 Search for a local minimum. Step number 60 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17437D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -1.58D-08 DEPred=-1.12D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.48D-03 DXMaxT set to 3.51D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 0 -1 0 -1 1 ITU= 0 0 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00069 0.00182 0.00213 0.00257 0.00335 Eigenvalues --- 0.00399 0.00487 0.00530 0.00572 0.00626 Eigenvalues --- 0.00662 0.00748 0.00814 0.00868 0.00878 Eigenvalues --- 0.00945 0.01140 0.01172 0.01289 0.01305 Eigenvalues --- 0.01328 0.01410 0.01443 0.01475 0.01534 Eigenvalues --- 0.01570 0.01592 0.01632 0.01813 0.01846 Eigenvalues --- 0.01944 0.02056 0.02165 0.02207 0.02341 Eigenvalues --- 0.02356 0.02603 0.03038 0.03058 0.03186 Eigenvalues --- 0.03283 0.03660 0.03807 0.03846 0.03896 Eigenvalues --- 0.04162 0.04352 0.04446 0.04478 0.04575 Eigenvalues --- 0.04625 0.04680 0.04756 0.04805 0.04884 Eigenvalues --- 0.04938 0.04996 0.05025 0.05102 0.05173 Eigenvalues --- 0.05208 0.05273 0.05408 0.05464 0.05489 Eigenvalues --- 0.05598 0.05720 0.05779 0.05914 0.06077 Eigenvalues --- 0.06115 0.06151 0.06261 0.06312 0.06422 Eigenvalues --- 0.06659 0.06735 0.06767 0.06836 0.06996 Eigenvalues --- 0.07039 0.07111 0.07166 0.07318 0.07398 Eigenvalues --- 0.07494 0.07552 0.07787 0.08168 0.08267 Eigenvalues --- 0.08616 0.08833 0.08859 0.09055 0.09710 Eigenvalues --- 0.09963 0.10003 0.10075 0.10244 0.10245 Eigenvalues --- 0.10494 0.10668 0.10699 0.10731 0.10930 Eigenvalues --- 0.11604 0.11659 0.12553 0.12804 0.13394 Eigenvalues --- 0.14518 0.15297 0.15618 0.15826 0.15945 Eigenvalues --- 0.15960 0.15989 0.15995 0.16000 0.16003 Eigenvalues --- 0.16010 0.16027 0.16043 0.16085 0.16139 Eigenvalues --- 0.16194 0.16242 0.16485 0.16564 0.16681 Eigenvalues --- 0.16857 0.17083 0.17255 0.17472 0.17578 Eigenvalues --- 0.17772 0.18349 0.18616 0.18799 0.19162 Eigenvalues --- 0.19584 0.19879 0.20432 0.20568 0.20868 Eigenvalues --- 0.21307 0.21567 0.22048 0.22653 0.23534 Eigenvalues --- 0.23678 0.23760 0.24001 0.24843 0.24935 Eigenvalues --- 0.24972 0.25029 0.25153 0.25204 0.25364 Eigenvalues --- 0.25656 0.25854 0.25965 0.26352 0.26459 Eigenvalues --- 0.26996 0.27148 0.27412 0.27610 0.27938 Eigenvalues --- 0.28126 0.28385 0.28568 0.28673 0.28831 Eigenvalues --- 0.29602 0.29926 0.30130 0.30335 0.30468 Eigenvalues --- 0.30527 0.30559 0.30660 0.30679 0.30708 Eigenvalues --- 0.30753 0.30837 0.30881 0.30927 0.31037 Eigenvalues --- 0.31110 0.31126 0.31169 0.31179 0.31283 Eigenvalues --- 0.31377 0.31454 0.31594 0.31704 0.31779 Eigenvalues --- 0.31796 0.31849 0.31927 0.31935 0.31947 Eigenvalues --- 0.31983 0.32227 0.32588 0.32937 0.33563 Eigenvalues --- 0.34017 0.34701 0.35436 0.37179 0.37867 Eigenvalues --- 0.37944 0.38818 0.40494 0.40676 0.40878 Eigenvalues --- 0.40989 0.41230 0.41271 0.41526 0.41733 Eigenvalues --- 0.42189 0.42264 0.42803 0.42951 0.43468 Eigenvalues --- 0.43816 0.44248 0.44649 0.44839 0.45262 Eigenvalues --- 0.45655 0.46630 0.46812 0.48872 0.51561 Eigenvalues --- 0.52142 0.52243 0.52878 0.53121 0.53292 Eigenvalues --- 0.53388 0.53611 0.53775 0.53920 0.53986 Eigenvalues --- 0.54338 0.54433 0.54655 0.55147 0.56557 Eigenvalues --- 0.70106 0.77614 0.87971 0.89848 0.90184 Eigenvalues --- 0.90332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-2.93085589D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.10D-08 SmlDif= 1.00D-05 RMS Error= 0.5572605363D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.55009 -0.17529 -0.82598 0.30228 0.14890 Iteration 1 RMS(Cart)= 0.00046686 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.14D-03 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R2 2.58252 0.00000 0.00000 0.00000 -0.00001 2.58251 R3 2.84830 0.00000 0.00000 0.00000 0.00001 2.84830 R4 2.90616 0.00000 0.00000 0.00000 0.00000 2.90616 R5 2.07287 0.00000 0.00000 0.00000 0.00001 2.07287 R6 2.69098 0.00000 0.00000 0.00000 0.00000 2.69098 R7 2.67800 0.00000 0.00000 0.00000 0.00000 2.67800 R8 2.89874 0.00000 -0.00001 0.00000 0.00000 2.89873 R9 2.07805 0.00000 0.00000 0.00000 0.00001 2.07806 R10 2.66446 0.00000 0.00000 0.00000 0.00000 2.66446 R11 2.83957 0.00000 0.00000 0.00000 -0.00001 2.83956 R12 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R13 2.71605 0.00000 0.00000 0.00000 0.00000 2.71606 R14 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R15 2.71274 0.00000 0.00001 0.00000 0.00002 2.71276 R16 1.85008 0.00000 0.00000 0.00000 0.00000 1.85008 R17 1.83329 0.00000 0.00000 0.00000 0.00000 1.83329 R18 2.54625 0.00000 0.00000 0.00000 0.00000 2.54624 R19 2.28741 0.00000 0.00000 0.00000 0.00000 2.28741 R20 2.72524 0.00000 0.00000 0.00000 0.00000 2.72524 R21 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R22 2.06762 0.00000 0.00000 0.00000 0.00000 2.06763 R23 2.05935 0.00000 0.00000 0.00000 0.00000 2.05935 R24 2.91021 0.00000 0.00000 0.00000 0.00000 2.91021 R25 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R26 2.70074 0.00000 -0.00001 0.00000 -0.00001 2.70074 R27 2.87833 0.00000 0.00000 0.00000 0.00000 2.87833 R28 2.92235 0.00000 -0.00001 0.00000 -0.00001 2.92234 R29 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R30 2.66754 0.00001 0.00002 0.00000 0.00002 2.66756 R31 2.68555 -0.00001 -0.00001 0.00000 -0.00001 2.68554 R32 2.89614 0.00000 -0.00001 0.00001 0.00000 2.89613 R33 2.07535 0.00000 0.00000 0.00000 0.00001 2.07536 R34 2.68557 0.00000 -0.00001 0.00000 0.00000 2.68557 R35 2.95838 0.00000 0.00000 0.00000 0.00000 2.95838 R36 2.06509 0.00000 0.00000 0.00000 0.00001 2.06509 R37 2.70633 0.00000 0.00001 -0.00001 0.00000 2.70634 R38 2.05461 0.00000 0.00000 0.00000 0.00000 2.05461 R39 2.71547 0.00000 -0.00001 0.00000 -0.00001 2.71546 R40 1.83462 0.00000 0.00000 0.00000 0.00000 1.83462 R41 1.84198 0.00000 0.00000 0.00000 0.00000 1.84199 R42 2.52589 0.00000 0.00000 0.00001 0.00001 2.52590 R43 2.29296 0.00000 0.00000 0.00000 0.00000 2.29296 R44 2.72249 0.00000 0.00000 0.00000 0.00000 2.72249 R45 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R46 2.05918 0.00000 0.00000 0.00000 0.00000 2.05919 R47 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R48 2.90205 0.00001 0.00001 0.00001 0.00002 2.90207 R49 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 R50 2.69720 0.00000 -0.00001 0.00000 0.00000 2.69719 R51 2.87564 0.00000 0.00001 0.00001 0.00001 2.87565 R52 2.93247 0.00000 -0.00001 -0.00003 -0.00004 2.93243 R53 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R54 2.69588 -0.00001 -0.00001 0.00000 -0.00001 2.69587 R55 2.66227 0.00001 0.00002 0.00001 0.00003 2.66230 R56 2.89196 0.00000 -0.00001 0.00000 0.00000 2.89196 R57 2.07483 0.00000 0.00000 0.00000 0.00001 2.07483 R58 2.67546 0.00000 0.00000 0.00001 0.00001 2.67547 R59 2.95637 0.00000 -0.00002 0.00001 -0.00001 2.95636 R60 2.07161 0.00000 0.00000 0.00000 -0.00001 2.07160 R61 2.68375 0.00000 0.00004 0.00000 0.00003 2.68379 R62 2.06274 0.00000 0.00000 0.00000 0.00000 2.06274 R63 2.70095 0.00000 0.00002 0.00003 0.00005 2.70099 R64 1.83873 0.00000 0.00000 -0.00001 -0.00001 1.83871 R65 1.83845 0.00000 0.00000 0.00000 0.00001 1.83845 R66 2.53875 0.00000 0.00001 0.00000 0.00000 2.53875 R67 2.28970 0.00000 0.00000 0.00000 0.00000 2.28970 R68 2.72630 0.00000 0.00000 0.00000 0.00000 2.72630 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06435 0.00000 0.00000 0.00000 0.00000 2.06436 R71 2.05898 0.00000 0.00000 0.00000 0.00000 2.05899 R72 2.92414 0.00001 0.00001 -0.00001 0.00000 2.92414 R73 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R74 2.70480 0.00000 0.00000 0.00000 0.00001 2.70480 R75 2.92058 0.00000 -0.00001 -0.00002 -0.00002 2.92056 R76 2.91639 0.00001 -0.00002 0.00002 0.00000 2.91639 R77 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124 R78 2.75442 0.00000 -0.00002 0.00000 -0.00002 2.75439 R79 2.59479 0.00000 0.00001 0.00000 0.00001 2.59480 R80 2.90759 0.00000 0.00000 0.00001 0.00001 2.90760 R81 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 R82 2.69124 0.00000 0.00001 -0.00001 0.00000 2.69124 R83 2.90264 0.00000 0.00001 0.00000 0.00001 2.90265 R84 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 R85 2.67184 0.00000 0.00001 -0.00001 0.00000 2.67183 R86 2.07133 0.00000 0.00000 0.00000 0.00000 2.07133 R87 1.84400 0.00001 0.00000 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0.00000 -0.00018 -0.00014 -0.00032 -0.53904 D147 -0.60184 0.00000 0.00018 0.00008 0.00026 -0.60159 D148 -2.70544 0.00000 0.00017 0.00009 0.00027 -2.70517 D149 1.49841 0.00000 0.00018 0.00008 0.00026 1.49867 D150 -2.49018 0.00000 -0.00027 -0.00020 -0.00048 -2.49066 D151 -0.37740 0.00000 -0.00029 -0.00023 -0.00052 -0.37792 D152 1.63452 0.00000 -0.00028 -0.00020 -0.00048 1.63404 D153 1.00336 0.00000 0.00004 0.00003 0.00007 1.00343 D154 3.09006 0.00000 0.00007 0.00003 0.00010 3.09017 D155 -1.11645 0.00000 0.00004 0.00001 0.00005 -1.11639 D156 3.04534 0.00000 0.00004 0.00006 0.00010 3.04544 D157 -1.15114 0.00000 0.00008 0.00006 0.00014 -1.15101 D158 0.92553 0.00000 0.00004 0.00004 0.00008 0.92562 D159 -1.14110 0.00000 0.00004 0.00006 0.00010 -1.14100 D160 0.94561 0.00000 0.00008 0.00005 0.00013 0.94574 D161 3.02228 0.00000 0.00005 0.00004 0.00008 3.02236 D162 1.08477 0.00000 -0.00040 -0.00019 -0.00059 1.08419 D163 -3.08043 0.00000 -0.00041 -0.00020 -0.00061 -3.08104 D164 -1.00921 0.00000 -0.00041 -0.00019 -0.00060 -1.00982 D165 -2.49831 0.00000 0.00002 0.00002 0.00004 -2.49827 D166 -0.40791 0.00000 0.00004 0.00001 0.00005 -0.40786 D167 1.69201 0.00000 0.00002 0.00001 0.00002 1.69204 D168 1.69028 0.00000 -0.00003 0.00003 0.00001 1.69029 D169 -2.50250 0.00000 -0.00001 0.00003 0.00002 -2.50248 D170 -0.40258 0.00000 -0.00003 0.00002 -0.00001 -0.40259 D171 -0.42739 0.00000 0.00001 0.00004 0.00005 -0.42735 D172 1.66301 0.00000 0.00003 0.00003 0.00006 1.66307 D173 -2.52025 0.00000 0.00000 0.00003 0.00003 -2.52022 D174 2.40005 0.00000 0.00001 -0.00021 -0.00020 2.39985 D175 0.28517 0.00000 0.00001 -0.00021 -0.00020 0.28496 D176 -1.81611 0.00000 0.00001 -0.00022 -0.00021 -1.81631 D177 2.72330 0.00000 0.00016 0.00001 0.00017 2.72347 D178 -1.48192 0.00000 0.00013 0.00001 0.00014 -1.48179 D179 0.64306 0.00000 0.00019 0.00002 0.00021 0.64327 D180 3.10034 0.00000 -0.00001 0.00000 -0.00001 3.10032 D181 0.01501 0.00000 -0.00001 -0.00001 -0.00002 0.01499 D182 -1.06802 0.00000 0.00019 0.00001 0.00020 -1.06782 D183 1.03897 0.00000 0.00019 0.00001 0.00020 1.03917 D184 3.12534 0.00000 0.00018 0.00001 0.00019 3.12553 D185 -2.59171 0.00000 -0.00016 -0.00017 -0.00033 -2.59204 D186 1.57110 0.00000 -0.00019 -0.00019 -0.00038 1.57072 D187 -0.51397 0.00000 -0.00018 -0.00019 -0.00037 -0.51434 D188 1.67118 0.00000 -0.00015 -0.00016 -0.00032 1.67086 D189 -0.44920 0.00000 -0.00019 -0.00018 -0.00037 -0.44957 D190 -2.53427 0.00000 -0.00018 -0.00018 -0.00035 -2.53462 D191 -0.53582 0.00000 -0.00018 -0.00020 -0.00038 -0.53620 D192 -2.65620 0.00000 -0.00022 -0.00021 -0.00043 -2.65663 D193 1.54191 0.00000 -0.00020 -0.00021 -0.00041 1.54150 D194 -0.66622 0.00000 0.00015 0.00018 0.00033 -0.66589 D195 -2.71653 0.00000 0.00017 0.00020 0.00037 -2.71616 D196 1.56768 0.00000 0.00016 0.00020 0.00037 1.56805 D197 2.44784 0.00000 -0.00014 -0.00014 -0.00027 2.44757 D198 -0.72222 0.00000 -0.00013 -0.00011 -0.00024 -0.72246 D199 -1.76758 0.00000 -0.00017 -0.00017 -0.00034 -1.76792 D200 1.34553 0.00000 -0.00016 -0.00014 -0.00030 1.34523 D201 0.21183 0.00000 -0.00016 -0.00016 -0.00032 0.21151 D202 -2.95824 0.00000 -0.00015 -0.00013 -0.00028 -2.95852 D203 1.60776 0.00000 -0.00006 -0.00002 -0.00008 1.60768 D204 -0.48961 0.00000 -0.00007 -0.00002 -0.00009 -0.48969 D205 -2.56288 0.00000 -0.00007 -0.00002 -0.00009 -2.56297 D206 -0.45746 0.00000 -0.00008 -0.00003 -0.00011 -0.45757 D207 -2.55483 0.00000 -0.00008 -0.00004 -0.00012 -2.55495 D208 1.65508 0.00000 -0.00008 -0.00004 -0.00012 1.65496 D209 -2.56114 0.00000 -0.00007 -0.00003 -0.00010 -2.56124 D210 1.62468 0.00000 -0.00007 -0.00003 -0.00011 1.62457 D211 -0.44860 0.00000 -0.00007 -0.00003 -0.00011 -0.44870 D212 1.16587 0.00000 -0.00001 -0.00007 -0.00007 1.16579 D213 -0.92337 0.00000 -0.00001 -0.00008 -0.00009 -0.92346 D214 -2.96137 0.00000 -0.00002 -0.00007 -0.00009 -2.96146 D215 0.58129 0.00000 0.00004 0.00005 0.00009 0.58138 D216 2.71488 0.00000 0.00003 0.00004 0.00008 2.71495 D217 -1.53310 0.00000 0.00005 0.00005 0.00010 -1.53300 D218 -0.61442 0.00000 0.00002 0.00003 0.00005 -0.61437 D219 1.41254 0.00000 -0.00003 0.00000 -0.00003 1.41251 D220 -2.86343 0.00000 -0.00004 -0.00001 -0.00004 -2.86347 D221 1.47606 0.00000 0.00004 0.00003 0.00006 1.47612 D222 -2.78017 0.00000 -0.00001 0.00000 -0.00001 -2.78018 D223 -0.77295 0.00000 -0.00002 -0.00001 -0.00003 -0.77298 D224 -2.69597 0.00000 0.00002 0.00002 0.00004 -2.69593 D225 -0.66901 0.00000 -0.00003 -0.00001 -0.00004 -0.66904 D226 1.33821 0.00000 -0.00004 -0.00002 -0.00005 1.33816 D227 -2.93493 0.00000 -0.00002 0.00001 -0.00001 -2.93494 D228 -0.81099 0.00000 -0.00003 0.00001 -0.00002 -0.81101 D229 1.29170 0.00000 -0.00004 0.00001 -0.00003 1.29167 D230 -0.99732 0.00000 0.00009 0.00005 0.00015 -0.99717 D231 1.08963 0.00000 0.00010 0.00008 0.00018 1.08981 D232 -3.11451 0.00000 0.00006 0.00006 0.00012 -3.11440 D233 -3.02286 0.00000 0.00012 0.00007 0.00019 -3.02267 D234 -0.93591 0.00000 0.00013 0.00010 0.00023 -0.93568 D235 1.14313 0.00000 0.00008 0.00008 0.00016 1.14329 D236 1.21772 0.00000 0.00013 0.00009 0.00022 1.21794 D237 -2.97852 0.00000 0.00014 0.00011 0.00025 -2.97827 D238 -0.89948 0.00000 0.00009 0.00010 0.00019 -0.89929 D239 1.11099 0.00000 -0.00008 0.00000 -0.00008 1.11091 D240 -1.09849 0.00000 -0.00010 -0.00002 -0.00012 -1.09860 D241 3.12998 0.00000 -0.00008 -0.00001 -0.00008 3.12990 D242 -0.00782 0.00000 0.00006 0.00009 0.00015 -0.00767 D243 -3.12117 0.00000 0.00005 0.00006 0.00012 -3.12105 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003136 0.001800 NO RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-7.256778D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:45:17 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 -7.564221 0.105251 0.899204 2 6 0 -5.977672 0.237115 -0.864112 3 6 0 -6.608652 1.581782 -1.262595 4 6 0 -8.129619 1.465397 -1.101048 5 6 0 -8.467625 0.820948 0.213617 6 1 0 -6.393615 1.737984 -2.329653 7 1 0 -8.542064 2.483137 -1.132674 8 1 0 -9.449068 0.955869 0.654995 9 1 0 -6.379571 -0.539346 -1.526541 10 8 0 -6.282022 -0.116130 0.481390 11 8 0 -4.571801 0.192481 -1.036779 12 8 0 -6.165539 2.658960 -0.468013 13 1 0 -5.276361 2.907236 -0.793896 14 8 0 -8.594557 0.700709 -2.225701 15 1 0 -9.484577 0.376813 -2.015657 16 6 0 -7.896159 -0.488942 2.244037 17 8 0 -7.274825 -1.615915 2.643288 18 8 0 -8.701419 0.045990 2.972452 19 6 0 -6.686925 -2.561812 1.727096 20 1 0 -6.748378 -3.523491 2.240476 21 1 0 -7.255669 -2.616238 0.793977 22 1 0 -5.647596 -2.317065 1.509200 23 6 0 -2.454535 -0.472614 -0.161227 24 6 0 -0.902634 1.275667 -0.576019 25 6 0 -1.750797 2.069782 0.444504 26 6 0 -3.237237 1.926726 0.099838 27 6 0 -3.683810 0.426634 0.066577 28 1 0 -1.948208 -0.608331 0.800521 29 1 0 -1.471923 3.129393 0.369897 30 1 0 -3.822908 2.460102 0.852640 31 1 0 -4.166327 0.154738 1.002190 32 1 0 -0.654398 1.892585 -1.443094 33 8 0 -1.574153 0.149708 -1.099397 34 8 0 0.295990 0.911089 0.094789 35 8 0 -1.590053 1.595625 1.774533 36 1 0 -0.637346 1.604975 1.961048 37 8 0 -3.473882 2.565956 -1.159680 38 1 0 -3.598585 1.850086 -1.809366 39 6 0 -2.862743 -1.866078 -0.621227 40 8 0 -2.244050 -2.264447 -1.737089 41 8 0 -3.649325 -2.540977 0.009727 42 6 0 -2.580340 -3.592124 -2.184020 43 1 0 -3.648595 -3.658652 -2.404300 44 1 0 -1.989361 -3.751034 -3.085621 45 1 0 -2.324614 -4.327703 -1.417541 46 6 0 2.659387 0.882572 -0.445791 47 6 0 3.630434 -1.040834 0.544805 48 6 0 2.717682 -1.823624 -0.436075 49 6 0 1.294455 -1.263471 -0.384617 50 6 0 1.282158 0.263347 -0.725424 51 1 0 3.304446 0.649732 -1.304050 52 1 0 2.694489 -2.867327 -0.096004 53 1 0 0.672496 -1.788709 -1.118815 54 1 0 1.033326 0.408166 -1.778327 55 1 0 3.594624 -1.484320 1.542290 56 8 0 3.216604 0.310780 0.737310 57 8 0 4.939940 -1.079461 0.026630 58 8 0 3.168420 -1.740290 -1.775617 59 1 0 4.049996 -2.151622 -1.794820 60 8 0 0.808815 -1.504737 0.927979 61 1 0 0.345720 -0.691548 1.193946 62 6 0 2.598050 2.400039 -0.349930 63 8 0 3.434706 2.898000 0.575758 64 8 0 1.906974 3.074710 -1.081599 65 6 0 3.458380 4.337145 0.674084 66 1 0 3.785520 4.776844 -0.271025 67 1 0 2.464142 4.716041 0.921655 68 1 0 4.166121 4.560150 1.471914 69 6 0 7.234186 -1.820404 0.246123 70 6 0 7.542385 0.361074 -0.753701 71 6 0 6.840814 1.116067 0.395005 72 6 0 6.434737 0.160739 1.530721 73 6 0 6.010930 -1.202990 0.965050 74 1 0 7.791259 -2.414262 0.980063 75 1 0 5.940889 1.601619 -0.006216 76 1 0 7.330778 -0.009170 2.139119 77 1 0 5.698055 -1.864151 1.781388 78 1 0 6.808033 0.055561 -1.507836 79 8 0 8.168867 -0.843872 -0.224445 80 8 0 8.510835 1.108082 -1.377816 81 1 0 8.906266 1.678911 -0.692259 82 8 0 7.750744 2.100506 0.875721 83 1 0 7.387842 2.440853 1.709500 84 8 0 5.491998 0.763565 2.394943 85 1 0 4.678072 0.940448 1.879528 86 6 0 6.844376 -2.781910 -0.899348 87 8 0 7.631605 -2.669222 -1.978530 88 8 0 5.939986 -3.581092 -0.825376 89 1 0 8.289928 -1.967844 -1.774184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1356811 0.0220270 0.0207532 Leave Link 202 at Sat Mar 29 13:45:17 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 7737.1329442825 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:45:17 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= 1.02D-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= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:45:20 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:45:20 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000041 -0.000061 0.000037 Rot= 1.000000 0.000015 0.000002 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:45:22 2014, MaxMem= 1048576000 cpu: 15.3 (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. 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= -2856.96978801360 DIIS: error= 1.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96978801360 IErMin= 1 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 5.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.43D-04 OVMax= 1.70D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 E= -2856.96978895362 Delta-E= -0.000000940023 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96978895362 IErMin= 2 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 5.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-01 0.104D+01 Coeff: -0.428D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=3.86D-05 DE=-9.40D-07 OVMax= 5.06D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 1.00D+00 1.05D+00 E= -2856.96978894640 Delta-E= 0.000000007229 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96978895362 IErMin= 2 ErrMin= 2.40D-06 ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.663D+00 0.384D+00 Coeff: -0.473D-01 0.663D+00 0.384D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=2.54D-05 DE= 7.23D-09 OVMax= 4.15D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.53D-08 CP: 1.00D+00 1.07D+00 4.63D-01 E= -2856.96978896988 Delta-E= -0.000000023481 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96978896988 IErMin= 4 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.235D+00 0.208D+00 0.577D+00 Coeff: -0.197D-01 0.235D+00 0.208D+00 0.577D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=5.46D-06 DE=-2.35D-08 OVMax= 9.49D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 1.08D+00 4.82D-01 6.83D-01 E= -2856.96978897086 Delta-E= -0.000000000979 Rises=F Damp=F DIIS: error= 4.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96978897086 IErMin= 5 ErrMin= 4.71D-07 ErrMax= 4.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-02 0.691D-01 0.832D-01 0.353D+00 0.501D+00 Coeff: -0.652D-02 0.691D-01 0.832D-01 0.353D+00 0.501D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=1.77D-06 DE=-9.79D-10 OVMax= 2.51D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.08D+00 4.94D-01 7.55D-01 6.76D-01 E= -2856.96978897108 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96978897108 IErMin= 6 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-03 0.254D-02 0.137D-01 0.968D-01 0.235D+00 0.652D+00 Coeff: -0.608D-03 0.254D-02 0.137D-01 0.968D-01 0.235D+00 0.652D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=4.71D-07 DE=-2.24D-10 OVMax= 6.24D-07 SCF Done: E(RB3LYP) = -2856.96978897 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0086 KE= 2.832478057790D+03 PE=-2.216643220325D+04 EE= 8.739851412208D+03 Leave Link 502 at Sat Mar 29 13:47:34 2014, MaxMem= 1048576000 cpu: 1051.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 13:47:35 2014, MaxMem= 1048576000 cpu: 4.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 13:47:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 13:48:36 2014, MaxMem= 1048576000 cpu: 483.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.62980112D+00 5.72086486D-01-5.90190581D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001936 0.000000718 -0.000001707 2 6 0.000004332 0.000003676 -0.000004010 3 6 0.000001413 -0.000000854 -0.000002265 4 6 -0.000001623 0.000000760 0.000000111 5 6 0.000000031 0.000001810 -0.000001622 6 1 0.000000919 0.000000454 -0.000000169 7 1 0.000000283 0.000000571 -0.000001232 8 1 0.000000371 0.000001390 -0.000000761 9 1 -0.000000936 0.000001752 -0.000001413 10 8 -0.000001772 0.000001030 0.000001735 11 8 -0.000002211 -0.000007866 0.000001522 12 8 0.000000713 0.000002885 0.000001591 13 1 0.000000760 -0.000000591 -0.000002915 14 8 0.000001329 -0.000001230 -0.000001318 15 1 -0.000000765 0.000002309 -0.000001636 16 6 0.000000219 -0.000001464 0.000000321 17 8 -0.000000769 0.000003723 -0.000001274 18 8 -0.000001172 0.000003134 -0.000000637 19 6 -0.000000849 0.000001911 0.000000334 20 1 -0.000000657 0.000002094 0.000000294 21 1 -0.000000367 0.000001628 -0.000000002 22 1 -0.000000482 0.000000915 -0.000000213 23 6 -0.000000063 0.000001302 0.000000299 24 6 0.000005164 0.000000754 0.000004188 25 6 0.000002236 -0.000000247 -0.000001943 26 6 -0.000000890 0.000001954 -0.000004108 27 6 0.000000682 0.000003921 -0.000001050 28 1 -0.000002140 0.000000724 -0.000000270 29 1 -0.000000414 0.000000934 -0.000000992 30 1 0.000001379 0.000001594 -0.000001265 31 1 -0.000000146 0.000000185 -0.000000547 32 1 -0.000000091 -0.000000860 -0.000001036 33 8 -0.000002094 -0.000000655 -0.000002019 34 8 -0.000003529 0.000001826 -0.000001394 35 8 -0.000002147 0.000000484 0.000000431 36 1 0.000001874 -0.000000109 -0.000001027 37 8 0.000000005 -0.000000927 0.000002315 38 1 0.000001347 0.000001017 -0.000000502 39 6 -0.000003819 -0.000002228 0.000002500 40 8 0.000001444 -0.000000252 -0.000001896 41 8 0.000001299 0.000002315 -0.000000281 42 6 -0.000000699 0.000000714 0.000001252 43 1 -0.000000306 -0.000000251 0.000000710 44 1 -0.000000376 -0.000000492 0.000000894 45 1 -0.000000437 -0.000000110 0.000000743 46 6 0.000002831 0.000000274 0.000000812 47 6 -0.000008652 0.000005402 0.000004580 48 6 0.000003253 0.000000426 0.000001118 49 6 -0.000002528 -0.000000022 0.000001726 50 6 -0.000000349 -0.000003751 -0.000000028 51 1 -0.000001077 -0.000000504 -0.000000244 52 1 -0.000001676 -0.000000667 0.000000932 53 1 0.000000318 -0.000000875 0.000000532 54 1 0.000000518 -0.000000171 0.000000336 55 1 0.000000859 -0.000000128 0.000000621 56 8 0.000001777 -0.000007010 -0.000001820 57 8 0.000004423 -0.000002476 -0.000002962 58 8 -0.000001401 -0.000002314 0.000001259 59 1 0.000001247 -0.000000099 0.000000368 60 8 0.000000216 0.000002047 -0.000000871 61 1 -0.000000623 0.000000895 0.000000056 62 6 0.000002849 0.000001864 0.000004013 63 8 -0.000002669 -0.000000513 -0.000000989 64 8 0.000001725 -0.000001194 -0.000002285 65 6 0.000001167 -0.000000700 -0.000001744 66 1 0.000000399 -0.000000644 -0.000000691 67 1 0.000000613 -0.000000140 -0.000000477 68 1 0.000000556 -0.000000183 -0.000001175 69 6 -0.000002222 -0.000002651 0.000000806 70 6 -0.000000429 -0.000002865 -0.000004162 71 6 0.000002216 0.000004001 0.000002532 72 6 0.000000487 0.000001633 0.000000538 73 6 0.000001761 -0.000001719 0.000002744 74 1 -0.000000928 -0.000000589 0.000002381 75 1 0.000000716 -0.000000963 -0.000000268 76 1 0.000000371 0.000000288 0.000000599 77 1 -0.000000335 -0.000000785 0.000000379 78 1 0.000001039 -0.000001619 0.000001137 79 8 0.000000102 -0.000003808 0.000000608 80 8 -0.000001167 -0.000002611 -0.000001827 81 1 0.000001435 -0.000000586 0.000003267 82 8 -0.000004237 -0.000002865 0.000001854 83 1 0.000001473 0.000000083 -0.000000545 84 8 -0.000004054 -0.000004562 -0.000000090 85 1 0.000001943 0.000002744 0.000000187 86 6 0.000001186 0.000002746 -0.000000882 87 8 -0.000000866 -0.000001468 0.000003788 88 8 -0.000001063 -0.000002074 0.000003076 89 1 -0.000000182 -0.000002193 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008652 RMS 0.000001974 Leave Link 716 at Sat Mar 29 13:48:36 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 0.000005963 RMS 0.000001029 Search for a local minimum. Step number 61 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10294D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -1.23D-08 DEPred=-7.26D-09 R= 1.69D+00 Trust test= 1.69D+00 RLast= 2.58D-03 DXMaxT set to 3.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 0 -1 0 -1 ITU= 1 0 0 1 -1 -1 1 -1 1 1 1 -1 1 0 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 -1 1 1 0 1 0 1 1 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00067 0.00183 0.00211 0.00256 0.00332 Eigenvalues --- 0.00390 0.00485 0.00520 0.00568 0.00620 Eigenvalues --- 0.00656 0.00743 0.00793 0.00861 0.00871 Eigenvalues --- 0.00927 0.01128 0.01146 0.01239 0.01295 Eigenvalues --- 0.01323 0.01394 0.01444 0.01473 0.01531 Eigenvalues --- 0.01574 0.01592 0.01636 0.01779 0.01852 Eigenvalues --- 0.01942 0.02057 0.02165 0.02206 0.02341 Eigenvalues --- 0.02365 0.02568 0.03050 0.03094 0.03127 Eigenvalues --- 0.03289 0.03609 0.03801 0.03846 0.03886 Eigenvalues --- 0.04150 0.04361 0.04445 0.04490 0.04575 Eigenvalues --- 0.04638 0.04690 0.04755 0.04803 0.04919 Eigenvalues --- 0.04931 0.04996 0.05024 0.05097 0.05177 Eigenvalues --- 0.05208 0.05272 0.05405 0.05465 0.05490 Eigenvalues --- 0.05604 0.05719 0.05775 0.05909 0.06071 Eigenvalues --- 0.06116 0.06146 0.06282 0.06302 0.06424 Eigenvalues --- 0.06671 0.06727 0.06770 0.06836 0.06995 Eigenvalues --- 0.07076 0.07122 0.07219 0.07319 0.07410 Eigenvalues --- 0.07500 0.07578 0.07791 0.08136 0.08265 Eigenvalues --- 0.08682 0.08830 0.08857 0.09036 0.09687 Eigenvalues --- 0.09958 0.10013 0.10074 0.10244 0.10245 Eigenvalues --- 0.10491 0.10667 0.10699 0.10732 0.10916 Eigenvalues --- 0.11558 0.11687 0.12535 0.12822 0.13355 Eigenvalues --- 0.14499 0.15304 0.15628 0.15816 0.15945 Eigenvalues --- 0.15986 0.15990 0.15998 0.16002 0.16005 Eigenvalues --- 0.16013 0.16032 0.16042 0.16085 0.16200 Eigenvalues --- 0.16244 0.16263 0.16491 0.16573 0.16721 Eigenvalues --- 0.16827 0.17014 0.17205 0.17490 0.17673 Eigenvalues --- 0.17808 0.18370 0.18636 0.18714 0.19168 Eigenvalues --- 0.19518 0.19974 0.20420 0.20595 0.20877 Eigenvalues --- 0.21355 0.21516 0.22096 0.22664 0.23290 Eigenvalues --- 0.23612 0.23850 0.23998 0.24841 0.24951 Eigenvalues --- 0.24980 0.25029 0.25175 0.25204 0.25389 Eigenvalues --- 0.25645 0.25871 0.26024 0.26444 0.26545 Eigenvalues --- 0.26980 0.27170 0.27413 0.27637 0.27934 Eigenvalues --- 0.28149 0.28204 0.28563 0.28638 0.28945 Eigenvalues --- 0.29647 0.29897 0.30133 0.30346 0.30468 Eigenvalues --- 0.30529 0.30562 0.30663 0.30682 0.30711 Eigenvalues --- 0.30775 0.30847 0.30893 0.30932 0.31050 Eigenvalues --- 0.31064 0.31122 0.31151 0.31218 0.31266 Eigenvalues --- 0.31391 0.31455 0.31593 0.31716 0.31780 Eigenvalues --- 0.31786 0.31860 0.31928 0.31936 0.31944 Eigenvalues --- 0.31985 0.32225 0.32526 0.32923 0.33560 Eigenvalues --- 0.33984 0.34236 0.35211 0.36577 0.37789 Eigenvalues --- 0.37950 0.38879 0.40180 0.40661 0.40806 Eigenvalues --- 0.40962 0.40994 0.41288 0.41528 0.41735 Eigenvalues --- 0.42126 0.42449 0.42805 0.43064 0.43471 Eigenvalues --- 0.43813 0.44151 0.44674 0.44849 0.45241 Eigenvalues --- 0.45673 0.46613 0.46816 0.48911 0.51589 Eigenvalues --- 0.52074 0.52174 0.52868 0.53115 0.53209 Eigenvalues --- 0.53312 0.53618 0.53675 0.53858 0.54022 Eigenvalues --- 0.54360 0.54420 0.54582 0.54925 0.55893 Eigenvalues --- 0.69288 0.77875 0.87955 0.89850 0.90275 Eigenvalues --- 0.90341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-1.15245687D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.47D-08 SmlDif= 1.00D-05 RMS Error= 0.3475599666D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.16221 0.20026 -0.64235 0.10728 0.17260 Iteration 1 RMS(Cart)= 0.00015617 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.15D-03 DCOld= 1.00D+10 DXMaxT= 3.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R2 2.58251 0.00000 -0.00001 0.00000 -0.00001 2.58251 R3 2.84830 0.00000 0.00000 0.00000 0.00000 2.84831 R4 2.90616 0.00000 0.00000 0.00000 -0.00001 2.90615 R5 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R6 2.69098 0.00000 0.00000 0.00000 0.00001 2.69098 R7 2.67800 0.00000 -0.00001 0.00000 -0.00001 2.67799 R8 2.89873 0.00000 0.00000 0.00001 0.00000 2.89874 R9 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 R10 2.66446 0.00000 0.00000 0.00000 0.00000 2.66446 R11 2.83956 0.00000 0.00000 0.00000 0.00000 2.83956 R12 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R13 2.71606 0.00000 0.00000 0.00000 0.00000 2.71606 R14 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R15 2.71276 0.00000 0.00001 0.00000 0.00001 2.71277 R16 1.85008 0.00000 0.00000 0.00000 0.00000 1.85008 R17 1.83329 0.00000 0.00000 0.00000 0.00000 1.83329 R18 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R19 2.28741 0.00000 0.00000 0.00000 0.00000 2.28742 R20 2.72524 0.00000 0.00000 0.00000 0.00000 2.72524 R21 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R22 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R23 2.05935 0.00000 0.00000 0.00000 0.00000 2.05935 R24 2.91021 0.00000 0.00000 -0.00001 -0.00001 2.91021 R25 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R26 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R27 2.87833 0.00000 0.00000 0.00000 0.00000 2.87833 R28 2.92234 0.00000 -0.00001 0.00000 -0.00001 2.92233 R29 2.06493 0.00000 0.00000 0.00000 0.00000 2.06494 R30 2.66756 0.00000 0.00002 0.00000 0.00001 2.66757 R31 2.68554 0.00000 -0.00001 0.00000 -0.00001 2.68553 R32 2.89613 0.00000 0.00000 0.00000 0.00000 2.89613 R33 2.07536 0.00000 0.00000 0.00000 0.00000 2.07536 R34 2.68557 0.00000 0.00000 0.00000 0.00000 2.68557 R35 2.95838 0.00000 0.00000 0.00000 0.00001 2.95838 R36 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R37 2.70634 0.00000 0.00000 0.00000 -0.00001 2.70633 R38 2.05461 0.00000 0.00000 0.00000 0.00000 2.05461 R39 2.71546 0.00000 0.00000 0.00000 0.00000 2.71545 R40 1.83462 0.00000 0.00000 0.00000 0.00000 1.83462 R41 1.84199 0.00000 0.00000 0.00000 0.00000 1.84199 R42 2.52590 0.00000 0.00000 0.00000 0.00001 2.52591 R43 2.29296 0.00000 0.00000 0.00000 0.00000 2.29296 R44 2.72249 0.00000 0.00000 0.00000 0.00000 2.72249 R45 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R46 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R47 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R48 2.90207 0.00000 0.00001 0.00000 0.00001 2.90208 R49 2.07606 0.00000 0.00000 0.00000 0.00000 2.07605 R50 2.69719 0.00000 -0.00001 0.00000 0.00000 2.69719 R51 2.87565 0.00000 0.00001 0.00000 0.00001 2.87565 R52 2.93243 0.00000 0.00000 -0.00001 -0.00001 2.93241 R53 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R54 2.69587 -0.00001 -0.00001 0.00000 -0.00002 2.69586 R55 2.66230 0.00000 0.00002 0.00000 0.00002 2.66233 R56 2.89196 0.00000 0.00000 0.00000 0.00000 2.89196 R57 2.07483 0.00000 0.00000 0.00000 0.00000 2.07484 R58 2.67547 0.00000 -0.00001 0.00001 0.00000 2.67547 R59 2.95636 0.00000 -0.00001 0.00000 -0.00001 2.95635 R60 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R61 2.68379 0.00000 0.00002 -0.00001 0.00001 2.68379 R62 2.06274 0.00000 0.00000 0.00000 0.00000 2.06274 R63 2.70099 0.00000 0.00000 0.00002 0.00001 2.70101 R64 1.83871 0.00000 0.00000 -0.00001 0.00000 1.83871 R65 1.83845 0.00000 0.00000 0.00000 0.00000 1.83846 R66 2.53875 0.00000 0.00000 0.00000 0.00000 2.53875 R67 2.28970 0.00000 0.00000 0.00000 0.00000 2.28969 R68 2.72630 0.00000 0.00000 0.00000 0.00000 2.72630 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R71 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R72 2.92414 0.00000 0.00001 -0.00002 -0.00001 2.92413 R73 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R74 2.70480 0.00000 0.00000 0.00000 0.00000 2.70480 R75 2.92056 0.00000 0.00000 -0.00001 -0.00001 2.92054 R76 2.91639 0.00000 0.00000 0.00001 0.00001 2.91641 R77 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124 R78 2.75439 0.00000 -0.00001 0.00000 0.00000 2.75439 R79 2.59480 0.00000 0.00000 0.00000 0.00000 2.59481 R80 2.90760 0.00000 0.00000 0.00000 0.00000 2.90760 R81 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 R82 2.69124 0.00000 0.00000 -0.00001 -0.00001 2.69123 R83 2.90265 0.00000 0.00000 0.00000 0.00000 2.90266 R84 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R85 2.67183 0.00000 0.00000 0.00000 0.00000 2.67183 R86 2.07133 0.00000 0.00000 0.00000 0.00000 2.07132 R87 1.84401 0.00000 0.00000 0.00000 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0.00007 -0.60152 D148 -2.70517 0.00000 0.00001 0.00005 0.00006 -2.70511 D149 1.49867 0.00000 0.00001 0.00005 0.00007 1.49873 D150 -2.49066 0.00000 -0.00004 -0.00013 -0.00016 -2.49082 D151 -0.37792 0.00000 -0.00004 -0.00013 -0.00017 -0.37809 D152 1.63404 0.00000 -0.00004 -0.00013 -0.00017 1.63387 D153 1.00343 0.00000 0.00000 0.00002 0.00002 1.00345 D154 3.09017 0.00000 0.00002 0.00002 0.00003 3.09020 D155 -1.11639 0.00000 0.00000 0.00003 0.00003 -1.11637 D156 3.04544 0.00000 0.00000 0.00003 0.00003 3.04547 D157 -1.15101 0.00000 0.00002 0.00003 0.00004 -1.15096 D158 0.92562 0.00000 0.00000 0.00004 0.00004 0.92566 D159 -1.14100 0.00000 0.00000 0.00003 0.00003 -1.14097 D160 0.94574 0.00000 0.00001 0.00003 0.00004 0.94578 D161 3.02236 0.00000 0.00000 0.00004 0.00004 3.02240 D162 1.08419 0.00000 -0.00015 -0.00009 -0.00024 1.08395 D163 -3.08104 0.00000 -0.00015 -0.00010 -0.00025 -3.08129 D164 -1.00982 0.00000 -0.00016 -0.00010 -0.00026 -1.01007 D165 -2.49827 0.00000 0.00000 0.00000 0.00000 -2.49827 D166 -0.40786 0.00000 0.00000 0.00000 0.00000 -0.40785 D167 1.69204 0.00000 0.00000 0.00000 0.00000 1.69203 D168 1.69029 0.00000 -0.00001 0.00000 -0.00001 1.69027 D169 -2.50248 0.00000 -0.00001 0.00000 -0.00001 -2.50249 D170 -0.40259 0.00000 -0.00002 0.00001 -0.00001 -0.40260 D171 -0.42735 0.00000 0.00000 0.00000 0.00000 -0.42735 D172 1.66307 0.00000 0.00000 0.00000 0.00000 1.66307 D173 -2.52022 0.00000 -0.00001 0.00000 0.00000 -2.52023 D174 2.39985 0.00000 0.00003 -0.00003 0.00000 2.39985 D175 0.28496 0.00000 0.00003 -0.00003 0.00000 0.28496 D176 -1.81631 0.00000 0.00002 -0.00003 0.00000 -1.81632 D177 2.72347 0.00000 0.00007 0.00000 0.00008 2.72355 D178 -1.48179 0.00000 0.00007 0.00000 0.00007 -1.48172 D179 0.64327 0.00000 0.00009 0.00001 0.00010 0.64336 D180 3.10032 0.00000 -0.00001 0.00000 -0.00001 3.10031 D181 0.01499 0.00000 -0.00001 0.00000 -0.00001 0.01498 D182 -1.06782 0.00000 0.00010 0.00003 0.00014 -1.06769 D183 1.03917 0.00000 0.00010 0.00004 0.00014 1.03931 D184 3.12553 0.00000 0.00010 0.00003 0.00013 3.12566 D185 -2.59204 0.00000 -0.00001 -0.00006 -0.00008 -2.59211 D186 1.57072 0.00000 -0.00002 -0.00007 -0.00009 1.57063 D187 -0.51434 0.00000 -0.00002 -0.00007 -0.00009 -0.51443 D188 1.67086 0.00000 -0.00001 -0.00006 -0.00007 1.67079 D189 -0.44957 0.00000 -0.00002 -0.00007 -0.00009 -0.44966 D190 -2.53462 0.00000 -0.00002 -0.00007 -0.00009 -2.53471 D191 -0.53620 0.00000 -0.00002 -0.00007 -0.00009 -0.53629 D192 -2.65663 0.00000 -0.00002 -0.00008 -0.00010 -2.65673 D193 1.54150 0.00000 -0.00002 -0.00008 -0.00010 1.54140 D194 -0.66589 0.00000 0.00001 0.00007 0.00009 -0.66580 D195 -2.71616 0.00000 0.00002 0.00008 0.00010 -2.71606 D196 1.56805 0.00000 0.00001 0.00007 0.00009 1.56813 D197 2.44757 0.00000 -0.00002 -0.00005 -0.00007 2.44750 D198 -0.72246 0.00000 -0.00002 -0.00006 -0.00008 -0.72254 D199 -1.76792 0.00000 -0.00003 -0.00006 -0.00009 -1.76801 D200 1.34523 0.00000 -0.00003 -0.00008 -0.00011 1.34513 D201 0.21151 0.00000 -0.00003 -0.00005 -0.00008 0.21143 D202 -2.95852 0.00000 -0.00003 -0.00007 -0.00009 -2.95861 D203 1.60768 0.00000 -0.00001 0.00001 0.00000 1.60768 D204 -0.48969 0.00000 -0.00001 0.00000 0.00000 -0.48970 D205 -2.56297 0.00000 -0.00001 0.00001 0.00000 -2.56297 D206 -0.45757 0.00000 -0.00001 0.00000 -0.00001 -0.45759 D207 -2.55495 0.00000 -0.00001 0.00000 -0.00001 -2.55496 D208 1.65496 0.00000 -0.00002 0.00000 -0.00001 1.65495 D209 -2.56124 0.00000 -0.00001 0.00001 0.00000 -2.56124 D210 1.62457 0.00000 -0.00001 0.00000 -0.00001 1.62457 D211 -0.44870 0.00000 -0.00001 0.00001 0.00000 -0.44871 D212 1.16579 0.00000 0.00001 -0.00004 -0.00003 1.16576 D213 -0.92346 0.00000 0.00001 -0.00005 -0.00004 -0.92350 D214 -2.96146 0.00000 0.00000 -0.00005 -0.00005 -2.96150 D215 0.58138 0.00000 0.00002 0.00003 0.00005 0.58143 D216 2.71495 0.00000 0.00002 0.00003 0.00004 2.71500 D217 -1.53300 0.00000 0.00003 0.00003 0.00005 -1.53295 D218 -0.61437 0.00000 0.00000 0.00000 0.00000 -0.61437 D219 1.41251 0.00000 0.00000 -0.00002 -0.00002 1.41249 D220 -2.86347 0.00000 0.00001 -0.00003 -0.00002 -2.86349 D221 1.47612 0.00000 0.00000 0.00000 0.00000 1.47612 D222 -2.78018 0.00000 0.00001 -0.00003 -0.00002 -2.78020 D223 -0.77298 0.00000 0.00001 -0.00003 -0.00002 -0.77300 D224 -2.69593 0.00000 -0.00001 0.00000 0.00000 -2.69593 D225 -0.66904 0.00000 0.00000 -0.00002 -0.00003 -0.66907 D226 1.33816 0.00000 0.00000 -0.00003 -0.00003 1.33813 D227 -2.93494 0.00000 -0.00003 0.00005 0.00001 -2.93493 D228 -0.81101 0.00000 -0.00004 0.00005 0.00001 -0.81100 D229 1.29167 0.00000 -0.00004 0.00006 0.00001 1.29168 D230 -0.99717 0.00000 0.00001 0.00003 0.00004 -0.99713 D231 1.08981 0.00000 0.00001 0.00003 0.00005 1.08986 D232 -3.11440 0.00000 0.00000 0.00003 0.00003 -3.11437 D233 -3.02267 0.00000 0.00001 0.00006 0.00006 -3.02261 D234 -0.93568 0.00000 0.00001 0.00006 0.00007 -0.93562 D235 1.14329 0.00000 -0.00001 0.00006 0.00005 1.14334 D236 1.21794 0.00000 0.00002 0.00006 0.00007 1.21801 D237 -2.97827 0.00000 0.00002 0.00006 0.00008 -2.97819 D238 -0.89929 0.00000 0.00000 0.00006 0.00006 -0.89923 D239 1.11091 0.00000 -0.00012 0.00000 -0.00012 1.11079 D240 -1.09860 0.00000 -0.00012 -0.00002 -0.00013 -1.09874 D241 3.12990 0.00000 -0.00011 -0.00001 -0.00012 3.12978 D242 -0.00767 0.00000 0.00001 0.00002 0.00003 -0.00764 D243 -3.12105 0.00000 0.00001 0.00003 0.00004 -3.12101 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-2.933683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.341 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3666 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5073 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0969 -DE/DX = 0.0 ! ! R6 R(2,10) 1.424 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4171 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5339 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0997 -DE/DX = 0.0 ! ! R10 R(3,12) 1.41 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5026 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0986 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4373 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0846 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4355 -DE/DX = 0.0 ! ! R16 R(12,13) 0.979 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9701 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3474 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2104 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4421 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0919 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0941 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0898 -DE/DX = 0.0 ! ! R24 R(23,27) 1.54 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0953 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4292 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5231 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5464 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0927 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4116 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4211 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5326 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0982 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4211 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5655 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0928 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4321 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0873 -DE/DX = 0.0 ! ! R39 R(34,50) 1.437 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9708 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9747 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3366 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2134 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4407 -DE/DX = 0.0 ! ! R45 R(42,43) 1.0928 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0897 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0927 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5357 -DE/DX = 0.0 ! ! R49 R(46,51) 1.0986 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4273 -DE/DX = 0.0 ! ! R51 R(46,62) 1.5217 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5518 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0922 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4266 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4088 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5304 -DE/DX = 0.0 ! ! R57 R(48,52) 1.098 -DE/DX = 0.0 ! ! R58 R(48,58) 1.4158 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5644 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0962 -DE/DX = 0.0 ! ! R61 R(49,60) 1.4202 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0916 -DE/DX = 0.0 ! ! R63 R(57,73) 1.4293 -DE/DX = 0.0 ! ! R64 R(58,59) 0.973 -DE/DX = 0.0 ! ! R65 R(60,61) 0.9729 -DE/DX = 0.0 ! ! R66 R(62,63) 1.3434 -DE/DX = 0.0 ! ! R67 R(62,64) 1.2117 -DE/DX = 0.0 ! ! R68 R(63,65) 1.4427 -DE/DX = 0.0 ! ! R69 R(65,66) 1.0925 -DE/DX = 0.0 ! ! R70 R(65,67) 1.0924 -DE/DX = 0.0 ! ! R71 R(65,68) 1.0896 -DE/DX = 0.0 ! ! R72 R(69,73) 1.5474 -DE/DX = 0.0 ! ! R73 R(69,74) 1.0962 -DE/DX = 0.0 ! ! R74 R(69,79) 1.4313 -DE/DX = 0.0 ! ! R75 R(69,86) 1.5455 -DE/DX = 0.0 ! ! R76 R(70,71) 1.5433 -DE/DX = 0.0 ! ! R77 R(70,78) 1.0961 -DE/DX = 0.0 ! ! R78 R(70,79) 1.4576 -DE/DX = 0.0 ! ! R79 R(70,80) 1.3731 -DE/DX = 0.0 ! ! R80 R(71,72) 1.5386 -DE/DX = 0.0 ! ! R81 R(71,75) 1.0985 -DE/DX = 0.0 ! ! R82 R(71,82) 1.4241 -DE/DX = 0.0 ! ! R83 R(72,73) 1.536 -DE/DX = 0.0 ! ! R84 R(72,76) 1.0963 -DE/DX = 0.0 ! ! R85 R(72,84) 1.4139 -DE/DX = 0.0 ! ! R86 R(73,77) 1.0961 -DE/DX = 0.0 ! ! R87 R(80,81) 0.9758 -DE/DX = 0.0 ! ! R88 R(82,83) 0.9709 -DE/DX = 0.0 ! ! R89 R(84,85) 0.9795 -DE/DX = 0.0 ! ! R90 R(86,87) 1.3405 -DE/DX = 0.0 ! ! R91 R(86,88) 1.2092 -DE/DX = 0.0 ! ! R92 R(87,89) 0.9834 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.2083 -DE/DX = 0.0 ! ! A2 A(5,1,16) 121.2101 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.5539 -DE/DX = 0.0 ! ! A4 A(3,2,9) 108.1872 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.9648 -DE/DX = 0.0 ! ! A6 A(3,2,11) 113.7659 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.4638 -DE/DX = 0.0 ! ! A8 A(9,2,11) 105.5216 -DE/DX = 0.0 ! ! A9 A(10,2,11) 108.6231 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.2518 -DE/DX = 0.0 ! ! A11 A(2,3,6) 107.1815 -DE/DX = 0.0 ! ! A12 A(2,3,12) 113.143 -DE/DX = 0.0 ! ! A13 A(4,3,6) 107.8703 -DE/DX = 0.0 ! ! A14 A(4,3,12) 108.0729 -DE/DX = 0.0 ! ! A15 A(6,3,12) 112.1395 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.348 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.3935 -DE/DX = 0.0 ! ! A18 A(3,4,14) 106.1832 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.7582 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.5605 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.4207 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.6438 -DE/DX = 0.0 ! ! A23 A(1,5,8) 117.9013 -DE/DX = 0.0 ! ! A24 A(4,5,8) 120.4153 -DE/DX = 0.0 ! ! A25 A(1,10,2) 116.6937 -DE/DX = 0.0 ! ! A26 A(2,11,27) 120.9892 -DE/DX = 0.0 ! ! A27 A(3,12,13) 106.953 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.7573 -DE/DX = 0.0 ! ! A29 A(1,16,17) 119.5084 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.6115 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.8736 -DE/DX = 0.0 ! ! A32 A(16,17,19) 123.2526 -DE/DX = 0.0 ! ! A33 A(17,19,20) 104.8353 -DE/DX = 0.0 ! ! A34 A(17,19,21) 111.2555 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.624 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.1428 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.2124 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.6578 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.1469 -DE/DX = 0.0 ! ! A40 A(27,23,33) 109.5452 -DE/DX = 0.0 ! ! A41 A(27,23,39) 111.4047 -DE/DX = 0.0 ! ! A42 A(28,23,33) 110.2175 -DE/DX = 0.0 ! ! A43 A(28,23,39) 106.0041 -DE/DX = 0.0 ! ! A44 A(33,23,39) 111.4206 -DE/DX = 0.0 ! ! A45 A(25,24,32) 110.9977 -DE/DX = 0.0 ! ! A46 A(25,24,33) 113.164 -DE/DX = 0.0 ! ! A47 A(25,24,34) 106.4292 -DE/DX = 0.0 ! ! A48 A(32,24,33) 105.3188 -DE/DX = 0.0 ! ! A49 A(32,24,34) 109.1344 -DE/DX = 0.0 ! ! A50 A(33,24,34) 111.8151 -DE/DX = 0.0 ! ! A51 A(24,25,26) 109.6096 -DE/DX = 0.0 ! ! A52 A(24,25,29) 108.1408 -DE/DX = 0.0 ! ! A53 A(24,25,35) 112.5968 -DE/DX = 0.0 ! ! A54 A(26,25,29) 108.7277 -DE/DX = 0.0 ! ! A55 A(26,25,35) 106.8003 -DE/DX = 0.0 ! ! A56 A(29,25,35) 110.9019 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.7707 -DE/DX = 0.0 ! ! A58 A(25,26,30) 108.6219 -DE/DX = 0.0 ! ! A59 A(25,26,37) 108.4448 -DE/DX = 0.0 ! ! A60 A(27,26,30) 109.235 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.2155 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.4235 -DE/DX = 0.0 ! ! A63 A(11,27,23) 106.5484 -DE/DX = 0.0 ! ! A64 A(11,27,26) 110.4311 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.2486 -DE/DX = 0.0 ! ! A66 A(23,27,26) 109.5704 -DE/DX = 0.0 ! ! A67 A(23,27,31) 109.6037 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.3613 -DE/DX = 0.0 ! ! A69 A(23,33,24) 113.3897 -DE/DX = 0.0 ! ! A70 A(24,34,50) 115.1538 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.7134 -DE/DX = 0.0 ! ! A72 A(26,37,38) 106.2316 -DE/DX = 0.0 ! ! A73 A(23,39,40) 113.6239 -DE/DX = 0.0 ! ! A74 A(23,39,41) 121.7052 -DE/DX = 0.0 ! ! A75 A(40,39,41) 124.6379 -DE/DX = 0.0 ! ! A76 A(39,40,42) 115.1882 -DE/DX = 0.0 ! ! A77 A(40,42,43) 110.2936 -DE/DX = 0.0 ! ! A78 A(40,42,44) 105.3359 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.3737 -DE/DX = 0.0 ! ! A80 A(43,42,44) 110.7638 -DE/DX = 0.0 ! ! A81 A(43,42,45) 109.2205 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.8114 -DE/DX = 0.0 ! ! A83 A(50,46,51) 107.3892 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.8473 -DE/DX = 0.0 ! ! A85 A(50,46,62) 112.1735 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.4773 -DE/DX = 0.0 ! ! A87 A(51,46,62) 106.5128 -DE/DX = 0.0 ! ! A88 A(56,46,62) 111.2852 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.6811 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.1166 -DE/DX = 0.0 ! ! A91 A(48,47,57) 107.4822 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.5932 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.8085 -DE/DX = 0.0 ! ! A94 A(56,47,57) 110.1964 -DE/DX = 0.0 ! ! A95 A(47,48,49) 109.9456 -DE/DX = 0.0 ! ! A96 A(47,48,52) 107.2275 -DE/DX = 0.0 ! ! A97 A(47,48,58) 112.4021 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.5349 -DE/DX = 0.0 ! ! A99 A(49,48,58) 107.8392 -DE/DX = 0.0 ! ! A100 A(52,48,58) 110.8379 -DE/DX = 0.0 ! ! A101 A(48,49,50) 110.929 -DE/DX = 0.0 ! ! A102 A(48,49,53) 109.2532 -DE/DX = 0.0 ! ! A103 A(48,49,60) 106.673 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.4963 -DE/DX = 0.0 ! ! A105 A(50,49,60) 111.3737 -DE/DX = 0.0 ! ! A106 A(53,49,60) 110.0959 -DE/DX = 0.0 ! ! A107 A(34,50,46) 109.2549 -DE/DX = 0.0 ! ! A108 A(34,50,49) 108.7223 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.532 -DE/DX = 0.0 ! ! A110 A(46,50,49) 110.292 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.0613 -DE/DX = 0.0 ! ! A112 A(49,50,54) 109.9625 -DE/DX = 0.0 ! ! A113 A(46,56,47) 112.3927 -DE/DX = 0.0 ! ! A114 A(47,57,73) 117.2172 -DE/DX = 0.0 ! ! A115 A(48,58,59) 106.3939 -DE/DX = 0.0 ! ! A116 A(49,60,61) 105.8694 -DE/DX = 0.0 ! ! A117 A(46,62,63) 112.8254 -DE/DX = 0.0 ! ! A118 A(46,62,64) 122.6978 -DE/DX = 0.0 ! ! A119 A(63,62,64) 124.3948 -DE/DX = 0.0 ! ! A120 A(62,63,65) 115.2727 -DE/DX = 0.0 ! ! A121 A(63,65,66) 110.3302 -DE/DX = 0.0 ! ! A122 A(63,65,67) 110.2735 -DE/DX = 0.0 ! ! A123 A(63,65,68) 105.3512 -DE/DX = 0.0 ! ! A124 A(66,65,67) 109.2072 -DE/DX = 0.0 ! ! A125 A(66,65,68) 110.8897 -DE/DX = 0.0 ! ! A126 A(67,65,68) 110.7474 -DE/DX = 0.0 ! ! A127 A(73,69,74) 107.8678 -DE/DX = 0.0 ! ! A128 A(73,69,79) 113.3754 -DE/DX = 0.0 ! ! A129 A(73,69,86) 113.1535 -DE/DX = 0.0 ! ! A130 A(74,69,79) 104.9438 -DE/DX = 0.0 ! ! A131 A(74,69,86) 106.7008 -DE/DX = 0.0 ! ! A132 A(79,69,86) 110.212 -DE/DX = 0.0 ! ! A133 A(71,70,78) 110.1155 -DE/DX = 0.0 ! ! A134 A(71,70,79) 109.2411 -DE/DX = 0.0 ! ! A135 A(71,70,80) 113.1286 -DE/DX = 0.0 ! ! A136 A(78,70,79) 107.9015 -DE/DX = 0.0 ! ! A137 A(78,70,80) 108.1468 -DE/DX = 0.0 ! ! A138 A(79,70,80) 108.1578 -DE/DX = 0.0 ! ! A139 A(70,71,72) 111.4469 -DE/DX = 0.0 ! ! A140 A(70,71,75) 108.4701 -DE/DX = 0.0 ! ! A141 A(70,71,82) 107.3949 -DE/DX = 0.0 ! ! A142 A(72,71,75) 109.1379 -DE/DX = 0.0 ! ! A143 A(72,71,82) 110.4057 -DE/DX = 0.0 ! ! A144 A(75,71,82) 109.9495 -DE/DX = 0.0 ! ! A145 A(71,72,73) 110.6241 -DE/DX = 0.0 ! ! A146 A(71,72,76) 106.8666 -DE/DX = 0.0 ! ! A147 A(71,72,84) 111.2494 -DE/DX = 0.0 ! ! A148 A(73,72,76) 106.9946 -DE/DX = 0.0 ! ! A149 A(73,72,84) 114.8139 -DE/DX = 0.0 ! ! A150 A(76,72,84) 105.7739 -DE/DX = 0.0 ! ! A151 A(57,73,69) 108.7714 -DE/DX = 0.0 ! ! A152 A(57,73,72) 111.8269 -DE/DX = 0.0 ! ! A153 A(57,73,77) 109.1006 -DE/DX = 0.0 ! ! A154 A(69,73,72) 107.8926 -DE/DX = 0.0 ! ! A155 A(69,73,77) 109.3294 -DE/DX = 0.0 ! ! A156 A(72,73,77) 109.878 -DE/DX = 0.0 ! ! A157 A(69,79,70) 113.748 -DE/DX = 0.0 ! ! A158 A(70,80,81) 106.5425 -DE/DX = 0.0 ! ! A159 A(71,82,83) 107.0593 -DE/DX = 0.0 ! ! A160 A(72,84,85) 108.0245 -DE/DX = 0.0 ! ! A161 A(69,86,87) 113.3439 -DE/DX = 0.0 ! ! A162 A(69,86,88) 123.6762 -DE/DX = 0.0 ! ! A163 A(87,86,88) 122.9587 -DE/DX = 0.0 ! ! A164 A(86,87,89) 106.6063 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -0.5508 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -178.27 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 177.4284 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -0.2908 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -11.5043 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 170.3959 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 151.3622 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -29.5676 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -30.475 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 148.5951 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 59.9978 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -56.1177 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.7472 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -59.4713 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -175.5868 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 60.2781 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 176.8981 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 60.7826 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -63.3524 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 42.0359 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -77.2704 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 168.5103 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) 97.5319 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -144.0275 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) -27.8951 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 46.0208 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 165.6248 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -76.2353 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 161.6881 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -78.7078 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 39.432 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -76.8634 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 42.7406 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 160.8805 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 78.2407 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -161.9074 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -43.1401 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -18.7026 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 158.9601 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -136.8659 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 40.7967 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 99.7198 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -82.6175 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 162.6043 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 41.7646 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -81.2799 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 146.0464 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -95.0338 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 27.1861 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -23.3599 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 157.563 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -151.3847 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -33.5433 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) 89.3095 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -159.264 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 81.2557 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -39.9832 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 80.586 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -38.8943 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -160.1332 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -43.1531 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -162.6334 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 76.1277 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 71.5529 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -47.3246 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) -164.7174 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 127.6243 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -54.3737 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -114.9597 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 63.0423 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 4.9556 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -177.0424 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 88.3268 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -30.0583 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -152.9469 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -29.8383 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -148.2234 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 88.8879 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -153.0386 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 88.5763 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -34.3123 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) -33.5059 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -154.926 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 86.6678 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) -174.5908 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -54.7405 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) 61.369 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 57.184 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 177.7759 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -65.7706 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 175.2043 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -64.2037 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 52.2498 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -65.0688 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 55.5232 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 171.9767 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 54.2194 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) 174.5761 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -67.1091 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -139.179 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) -22.1134 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 98.6673 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 100.5872 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -142.3472 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) -21.5665 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) -17.8138 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 99.2519 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -139.9675 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 106.1993 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -17.0904 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -136.5766 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 134.4794 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -105.1051 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 15.075 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 178.5072 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) 0.5733 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) 60.8308 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) -179.6086 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) -59.9491 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -159.8681 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 80.6823 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -40.173 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 81.1516 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -38.298 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -159.1532 -DE/DX = 0.0 ! ! D126 D(62,46,50,34) -43.1717 -DE/DX = 0.0 ! ! D127 D(62,46,50,49) -162.6213 -DE/DX = 0.0 ! ! D128 D(62,46,50,54) 76.5234 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 71.5114 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -46.1781 -DE/DX = 0.0 ! ! D131 D(62,46,56,47) -163.6517 -DE/DX = 0.0 ! ! D132 D(50,46,62,63) 143.6018 -DE/DX = 0.0 ! ! D133 D(50,46,62,64) -39.5587 -DE/DX = 0.0 ! ! D134 D(51,46,62,63) -99.1767 -DE/DX = 0.0 ! ! D135 D(51,46,62,64) 77.6629 -DE/DX = 0.0 ! ! D136 D(56,46,62,63) 20.0806 -DE/DX = 0.0 ! ! D137 D(56,46,62,64) -163.0798 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 87.8462 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -29.9661 -DE/DX = 0.0 ! ! D140 D(55,47,48,58) -152.0157 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -29.152 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -146.9642 -DE/DX = 0.0 ! ! D143 D(56,47,48,58) 90.9862 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -151.0228 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 91.1649 -DE/DX = 0.0 ! ! D146 D(57,47,48,58) -30.8847 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -34.4684 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -154.995 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 85.8672 -DE/DX = 0.0 ! ! D150 D(48,47,57,73) -142.7041 -DE/DX = 0.0 ! ! D151 D(55,47,57,73) -21.6532 -DE/DX = 0.0 ! ! D152 D(56,47,57,73) 93.6236 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 57.4924 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 177.0536 -DE/DX = 0.0 ! ! D155 D(47,48,49,60) -63.9646 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 174.4911 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -65.9477 -DE/DX = 0.0 ! ! D158 D(52,48,49,60) 53.034 -DE/DX = 0.0 ! ! D159 D(58,48,49,50) -65.3743 -DE/DX = 0.0 ! ! D160 D(58,48,49,53) 54.1869 -DE/DX = 0.0 ! ! D161 D(58,48,49,60) 173.1686 -DE/DX = 0.0 ! ! D162 D(47,48,58,59) 62.1193 -DE/DX = 0.0 ! ! D163 D(49,48,58,59) -176.5305 -DE/DX = 0.0 ! ! D164 D(52,48,58,59) -57.8582 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -143.1405 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -23.3684 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 96.9465 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 96.8462 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -143.3817 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -23.0668 -DE/DX = 0.0 ! ! D171 D(60,49,50,34) -24.4852 -DE/DX = 0.0 ! ! D172 D(60,49,50,46) 95.2868 -DE/DX = 0.0 ! ! D173 D(60,49,50,54) -144.3982 -DE/DX = 0.0 ! ! D174 D(48,49,60,61) 137.5014 -DE/DX = 0.0 ! ! D175 D(50,49,60,61) 16.3271 -DE/DX = 0.0 ! ! D176 D(53,49,60,61) -104.0671 -DE/DX = 0.0 ! ! D177 D(47,57,73,69) 156.0432 -DE/DX = 0.0 ! ! D178 D(47,57,73,72) -84.9001 -DE/DX = 0.0 ! ! D179 D(47,57,73,77) 36.8566 -DE/DX = 0.0 ! ! D180 D(46,62,63,65) 177.6354 -DE/DX = 0.0 ! ! D181 D(64,62,63,65) 0.8586 -DE/DX = 0.0 ! ! D182 D(62,63,65,66) -61.1818 -DE/DX = 0.0 ! ! D183 D(62,63,65,67) 59.5401 -DE/DX = 0.0 ! ! D184 D(62,63,65,68) 179.0796 -DE/DX = 0.0 ! ! D185 D(74,69,73,57) -148.5129 -DE/DX = 0.0 ! ! D186 D(74,69,73,72) 89.9954 -DE/DX = 0.0 ! ! D187 D(74,69,73,77) -29.4695 -DE/DX = 0.0 ! ! D188 D(79,69,73,57) 95.7334 -DE/DX = 0.0 ! ! D189 D(79,69,73,72) -25.7583 -DE/DX = 0.0 ! ! D190 D(79,69,73,77) -145.2231 -DE/DX = 0.0 ! ! D191 D(86,69,73,57) -30.722 -DE/DX = 0.0 ! ! D192 D(86,69,73,72) -152.2137 -DE/DX = 0.0 ! ! D193 D(86,69,73,77) 88.3214 -DE/DX = 0.0 ! ! D194 D(73,69,79,70) -38.1526 -DE/DX = 0.0 ! ! D195 D(74,69,79,70) -155.6247 -DE/DX = 0.0 ! ! D196 D(86,69,79,70) 89.8425 -DE/DX = 0.0 ! ! D197 D(73,69,86,87) 140.2356 -DE/DX = 0.0 ! ! D198 D(73,69,86,88) -41.3939 -DE/DX = 0.0 ! ! D199 D(74,69,86,87) -101.2943 -DE/DX = 0.0 ! ! D200 D(74,69,86,88) 77.0762 -DE/DX = 0.0 ! ! D201 D(79,69,86,87) 12.1187 -DE/DX = 0.0 ! ! D202 D(79,69,86,88) -169.5108 -DE/DX = 0.0 ! ! D203 D(78,70,71,72) 92.1133 -DE/DX = 0.0 ! ! D204 D(78,70,71,75) -28.0573 -DE/DX = 0.0 ! ! D205 D(78,70,71,82) -146.8474 -DE/DX = 0.0 ! ! D206 D(79,70,71,72) -26.2171 -DE/DX = 0.0 ! ! D207 D(79,70,71,75) -146.3877 -DE/DX = 0.0 ! ! D208 D(79,70,71,82) 94.8222 -DE/DX = 0.0 ! ! D209 D(80,70,71,72) -146.7481 -DE/DX = 0.0 ! ! D210 D(80,70,71,75) 93.0812 -DE/DX = 0.0 ! ! D211 D(80,70,71,82) -25.7088 -DE/DX = 0.0 ! ! D212 D(71,70,79,69) 66.7951 -DE/DX = 0.0 ! ! D213 D(78,70,79,69) -52.9103 -DE/DX = 0.0 ! ! D214 D(80,70,79,69) -169.6791 -DE/DX = 0.0 ! ! D215 D(71,70,80,81) 33.3105 -DE/DX = 0.0 ! ! D216 D(78,70,80,81) 155.5552 -DE/DX = 0.0 ! ! D217 D(79,70,80,81) -87.8347 -DE/DX = 0.0 ! ! D218 D(70,71,72,73) -35.2009 -DE/DX = 0.0 ! ! D219 D(70,71,72,76) 80.9311 -DE/DX = 0.0 ! ! D220 D(70,71,72,84) -164.0649 -DE/DX = 0.0 ! ! D221 D(75,71,72,73) 84.5754 -DE/DX = 0.0 ! ! D222 D(75,71,72,76) -159.2926 -DE/DX = 0.0 ! ! D223 D(75,71,72,84) -44.2886 -DE/DX = 0.0 ! ! D224 D(82,71,72,73) -154.4654 -DE/DX = 0.0 ! ! D225 D(82,71,72,76) -38.3334 -DE/DX = 0.0 ! ! D226 D(82,71,72,84) 76.6707 -DE/DX = 0.0 ! ! D227 D(70,71,82,83) -168.1597 -DE/DX = 0.0 ! ! D228 D(72,71,82,83) -46.4672 -DE/DX = 0.0 ! ! D229 D(75,71,82,83) 74.0071 -DE/DX = 0.0 ! ! D230 D(71,72,73,57) -57.1336 -DE/DX = 0.0 ! ! D231 D(71,72,73,69) 62.4417 -DE/DX = 0.0 ! ! D232 D(71,72,73,77) -178.4418 -DE/DX = 0.0 ! ! D233 D(76,72,73,57) -173.186 -DE/DX = 0.0 ! ! D234 D(76,72,73,69) -53.6107 -DE/DX = 0.0 ! ! D235 D(76,72,73,77) 65.5058 -DE/DX = 0.0 ! ! D236 D(84,72,73,57) 69.7827 -DE/DX = 0.0 ! ! D237 D(84,72,73,69) -170.642 -DE/DX = 0.0 ! ! D238 D(84,72,73,77) -51.5255 -DE/DX = 0.0 ! ! D239 D(71,72,84,85) 63.6506 -DE/DX = 0.0 ! ! D240 D(73,72,84,85) -62.9454 -DE/DX = 0.0 ! ! D241 D(76,72,84,85) 179.3302 -DE/DX = 0.0 ! ! D242 D(69,86,87,89) -0.4392 -DE/DX = 0.0 ! ! D243 D(88,86,87,89) -178.8231 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 18 1.553 Angstoms. Leave Link 103 at Sat Mar 29 13:48:36 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 -7.564221 0.105251 0.899204 2 6 0 -5.977672 0.237115 -0.864112 3 6 0 -6.608652 1.581782 -1.262595 4 6 0 -8.129619 1.465397 -1.101048 5 6 0 -8.467625 0.820948 0.213617 6 1 0 -6.393615 1.737984 -2.329653 7 1 0 -8.542064 2.483137 -1.132674 8 1 0 -9.449068 0.955869 0.654995 9 1 0 -6.379571 -0.539346 -1.526541 10 8 0 -6.282022 -0.116130 0.481390 11 8 0 -4.571801 0.192481 -1.036779 12 8 0 -6.165539 2.658960 -0.468013 13 1 0 -5.276361 2.907236 -0.793896 14 8 0 -8.594557 0.700709 -2.225701 15 1 0 -9.484577 0.376813 -2.015657 16 6 0 -7.896159 -0.488942 2.244037 17 8 0 -7.274825 -1.615915 2.643288 18 8 0 -8.701419 0.045990 2.972452 19 6 0 -6.686925 -2.561812 1.727096 20 1 0 -6.748378 -3.523491 2.240476 21 1 0 -7.255669 -2.616238 0.793977 22 1 0 -5.647596 -2.317065 1.509200 23 6 0 -2.454535 -0.472614 -0.161227 24 6 0 -0.902634 1.275667 -0.576019 25 6 0 -1.750797 2.069782 0.444504 26 6 0 -3.237237 1.926726 0.099838 27 6 0 -3.683810 0.426634 0.066577 28 1 0 -1.948208 -0.608331 0.800521 29 1 0 -1.471923 3.129393 0.369897 30 1 0 -3.822908 2.460102 0.852640 31 1 0 -4.166327 0.154738 1.002190 32 1 0 -0.654398 1.892585 -1.443094 33 8 0 -1.574153 0.149708 -1.099397 34 8 0 0.295990 0.911089 0.094789 35 8 0 -1.590053 1.595625 1.774533 36 1 0 -0.637346 1.604975 1.961048 37 8 0 -3.473882 2.565956 -1.159680 38 1 0 -3.598585 1.850086 -1.809366 39 6 0 -2.862743 -1.866078 -0.621227 40 8 0 -2.244050 -2.264447 -1.737089 41 8 0 -3.649325 -2.540977 0.009727 42 6 0 -2.580340 -3.592124 -2.184020 43 1 0 -3.648595 -3.658652 -2.404300 44 1 0 -1.989361 -3.751034 -3.085621 45 1 0 -2.324614 -4.327703 -1.417541 46 6 0 2.659387 0.882572 -0.445791 47 6 0 3.630434 -1.040834 0.544805 48 6 0 2.717682 -1.823624 -0.436075 49 6 0 1.294455 -1.263471 -0.384617 50 6 0 1.282158 0.263347 -0.725424 51 1 0 3.304446 0.649732 -1.304050 52 1 0 2.694489 -2.867327 -0.096004 53 1 0 0.672496 -1.788709 -1.118815 54 1 0 1.033326 0.408166 -1.778327 55 1 0 3.594624 -1.484320 1.542290 56 8 0 3.216604 0.310780 0.737310 57 8 0 4.939940 -1.079461 0.026630 58 8 0 3.168420 -1.740290 -1.775617 59 1 0 4.049996 -2.151622 -1.794820 60 8 0 0.808815 -1.504737 0.927979 61 1 0 0.345720 -0.691548 1.193946 62 6 0 2.598050 2.400039 -0.349930 63 8 0 3.434706 2.898000 0.575758 64 8 0 1.906974 3.074710 -1.081599 65 6 0 3.458380 4.337145 0.674084 66 1 0 3.785520 4.776844 -0.271025 67 1 0 2.464142 4.716041 0.921655 68 1 0 4.166121 4.560150 1.471914 69 6 0 7.234186 -1.820404 0.246123 70 6 0 7.542385 0.361074 -0.753701 71 6 0 6.840814 1.116067 0.395005 72 6 0 6.434737 0.160739 1.530721 73 6 0 6.010930 -1.202990 0.965050 74 1 0 7.791259 -2.414262 0.980063 75 1 0 5.940889 1.601619 -0.006216 76 1 0 7.330778 -0.009170 2.139119 77 1 0 5.698055 -1.864151 1.781388 78 1 0 6.808033 0.055561 -1.507836 79 8 0 8.168867 -0.843872 -0.224445 80 8 0 8.510835 1.108082 -1.377816 81 1 0 8.906266 1.678911 -0.692259 82 8 0 7.750744 2.100506 0.875721 83 1 0 7.387842 2.440853 1.709500 84 8 0 5.491998 0.763565 2.394943 85 1 0 4.678072 0.940448 1.879528 86 6 0 6.844376 -2.781910 -0.899348 87 8 0 7.631605 -2.669222 -1.978530 88 8 0 5.939986 -3.581092 -0.825376 89 1 0 8.289928 -1.967844 -1.774184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1356811 0.0220270 0.0207532 Leave Link 202 at Sat Mar 29 13:48:36 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 -- -19.22448 -19.20896 -19.20419 -19.20258 -19.19764 Alpha occ. eigenvalues -- -19.19369 -19.19103 -19.18943 -19.18801 -19.18474 Alpha occ. eigenvalues -- -19.18438 -19.18011 -19.17842 -19.17293 -19.17250 Alpha occ. eigenvalues -- -19.16377 -19.16101 -19.16055 -19.15751 -19.15460 Alpha occ. eigenvalues -- -19.14972 -19.14871 -19.14407 -19.13001 -10.34417 Alpha occ. eigenvalues -- -10.33386 -10.33139 -10.31849 -10.31022 -10.30968 Alpha occ. eigenvalues -- -10.30936 -10.30817 -10.28182 -10.27754 -10.27664 Alpha occ. eigenvalues -- -10.27117 -10.26871 -10.26756 -10.26685 -10.26393 Alpha occ. eigenvalues -- -10.26203 -10.26128 -10.26106 -10.26062 -10.25429 Alpha occ. eigenvalues -- -10.25326 -10.25122 -10.25070 -10.24646 -10.23470 Alpha occ. eigenvalues -- -10.19722 -1.13394 -1.12216 -1.12031 -1.11354 Alpha occ. eigenvalues -- -1.10912 -1.10402 -1.09304 -1.09021 -1.06527 Alpha occ. eigenvalues -- -1.05451 -1.05319 -1.04760 -1.04527 -1.04141 Alpha occ. eigenvalues -- -1.03899 -1.03790 -1.03415 -1.03141 -1.02873 Alpha occ. eigenvalues -- -1.02815 -1.02556 -1.02274 -1.01786 -1.01144 Alpha occ. eigenvalues -- -0.82578 -0.81745 -0.80989 -0.80279 -0.78661 Alpha occ. eigenvalues -- -0.78276 -0.78057 -0.77356 -0.74971 -0.73874 Alpha occ. eigenvalues -- -0.72164 -0.69711 -0.69625 -0.69121 -0.68969 Alpha occ. eigenvalues -- -0.66715 -0.66416 -0.65555 -0.64651 -0.62543 Alpha occ. eigenvalues -- -0.61195 -0.60783 -0.60280 -0.59584 -0.58662 Alpha occ. eigenvalues -- -0.57571 -0.57489 -0.56906 -0.56677 -0.56456 Alpha occ. eigenvalues -- -0.56157 -0.55548 -0.55405 -0.54664 -0.54325 Alpha occ. eigenvalues -- -0.53722 -0.53292 -0.52866 -0.52744 -0.52362 Alpha occ. eigenvalues -- -0.51563 -0.51392 -0.51280 -0.51085 -0.50505 Alpha occ. eigenvalues -- -0.49992 -0.49760 -0.49484 -0.49343 -0.48836 Alpha occ. eigenvalues -- -0.48685 -0.48246 -0.47752 -0.47161 -0.46908 Alpha occ. eigenvalues -- -0.46847 -0.46274 -0.45934 -0.45492 -0.45312 Alpha occ. eigenvalues -- -0.45118 -0.44899 -0.44441 -0.44095 -0.44079 Alpha occ. eigenvalues -- -0.43542 -0.43092 -0.42849 -0.42798 -0.42532 Alpha occ. eigenvalues -- -0.42382 -0.42042 -0.41413 -0.41176 -0.40625 Alpha occ. eigenvalues -- -0.39998 -0.39853 -0.39346 -0.39072 -0.38848 Alpha occ. eigenvalues -- -0.38533 -0.38212 -0.38061 -0.37738 -0.37355 Alpha occ. eigenvalues -- -0.37039 -0.36930 -0.36670 -0.36299 -0.35974 Alpha occ. eigenvalues -- -0.35872 -0.35727 -0.35340 -0.34474 -0.34341 Alpha occ. eigenvalues -- -0.33896 -0.33478 -0.33240 -0.32962 -0.32660 Alpha occ. eigenvalues -- -0.32387 -0.32054 -0.31721 -0.31697 -0.30963 Alpha occ. eigenvalues -- -0.30469 -0.30273 -0.30227 -0.30062 -0.29660 Alpha occ. eigenvalues -- -0.29346 -0.28937 -0.28496 -0.28434 -0.27947 Alpha occ. eigenvalues -- -0.27691 -0.27518 -0.27041 -0.26788 -0.26042 Alpha occ. eigenvalues -- -0.24177 Alpha virt. eigenvalues -- -0.04066 -0.01807 -0.00877 -0.00259 0.03169 Alpha virt. eigenvalues -- 0.04515 0.04609 0.05061 0.06344 0.06651 Alpha virt. eigenvalues -- 0.07214 0.07408 0.08185 0.08331 0.08630 Alpha virt. eigenvalues -- 0.08778 0.09495 0.09864 0.10030 0.10430 Alpha virt. eigenvalues -- 0.10707 0.11000 0.11417 0.11492 0.11788 Alpha virt. eigenvalues -- 0.12215 0.12384 0.12700 0.12990 0.13078 Alpha virt. eigenvalues -- 0.13348 0.13667 0.13706 0.13913 0.14106 Alpha virt. eigenvalues -- 0.14303 0.14625 0.14955 0.15078 0.15094 Alpha virt. eigenvalues -- 0.15201 0.15341 0.15544 0.16124 0.16316 Alpha virt. eigenvalues -- 0.16435 0.16774 0.17204 0.17440 0.17556 Alpha virt. eigenvalues -- 0.17773 0.18180 0.18621 0.18813 0.19196 Alpha virt. eigenvalues -- 0.19527 0.19973 0.20305 0.20647 0.20723 Alpha virt. eigenvalues -- 0.21212 0.21259 0.21623 0.22112 0.22421 Alpha virt. eigenvalues -- 0.22801 0.23042 0.23414 0.23847 0.24231 Alpha virt. eigenvalues -- 0.24669 0.25175 0.25449 0.25618 0.26220 Alpha virt. eigenvalues -- 0.27162 0.27628 0.28394 0.29382 0.29623 Alpha virt. eigenvalues -- 0.29833 0.30440 0.31691 0.32100 0.32419 Alpha virt. eigenvalues -- 0.32667 0.33299 0.34166 0.34812 0.34829 Alpha virt. eigenvalues -- 0.36149 0.36322 0.38224 0.39653 0.39851 Alpha virt. eigenvalues -- 0.40989 0.42647 0.47879 0.48168 0.48573 Alpha virt. eigenvalues -- 0.48947 0.49088 0.49607 0.50204 0.50436 Alpha virt. eigenvalues -- 0.50925 0.51258 0.51503 0.51642 0.51863 Alpha virt. eigenvalues -- 0.52947 0.53119 0.53540 0.53966 0.54056 Alpha virt. eigenvalues -- 0.54520 0.54885 0.55437 0.55856 0.56031 Alpha virt. eigenvalues -- 0.56293 0.56529 0.56668 0.56909 0.57057 Alpha virt. eigenvalues -- 0.57951 0.58002 0.58402 0.58599 0.59018 Alpha virt. eigenvalues -- 0.59230 0.59618 0.59739 0.59927 0.60500 Alpha virt. eigenvalues -- 0.60705 0.61084 0.61762 0.62321 0.62494 Alpha virt. eigenvalues -- 0.63183 0.63428 0.63449 0.63967 0.64483 Alpha virt. eigenvalues -- 0.64971 0.65198 0.65490 0.66157 0.66684 Alpha virt. eigenvalues -- 0.68094 0.68164 0.68308 0.68533 0.69079 Alpha virt. eigenvalues -- 0.69527 0.70195 0.70485 0.70855 0.71194 Alpha virt. eigenvalues -- 0.71779 0.71866 0.72814 0.73089 0.73291 Alpha virt. eigenvalues -- 0.73488 0.73804 0.74199 0.74799 0.74986 Alpha virt. eigenvalues -- 0.75601 0.76681 0.77009 0.78082 0.78251 Alpha virt. eigenvalues -- 0.78381 0.78695 0.78808 0.79709 0.79875 Alpha virt. eigenvalues -- 0.80400 0.80522 0.80764 0.81295 0.81744 Alpha virt. eigenvalues -- 0.82245 0.82802 0.82918 0.83363 0.83574 Alpha virt. eigenvalues -- 0.83777 0.84021 0.84087 0.84640 0.85082 Alpha virt. eigenvalues -- 0.85167 0.85721 0.85799 0.86216 0.86598 Alpha virt. eigenvalues -- 0.87133 0.87357 0.87584 0.87677 0.88216 Alpha virt. eigenvalues -- 0.88713 0.88819 0.89319 0.89521 0.89845 Alpha virt. eigenvalues -- 0.89943 0.90285 0.90689 0.90792 0.91425 Alpha virt. eigenvalues -- 0.91905 0.92184 0.92407 0.92583 0.93010 Alpha virt. eigenvalues -- 0.93438 0.93455 0.94115 0.95093 0.95478 Alpha virt. eigenvalues -- 0.95640 0.96587 0.96893 0.97419 0.97671 Alpha virt. eigenvalues -- 0.98218 0.99012 0.99226 0.99829 1.00096 Alpha virt. eigenvalues -- 1.00882 1.00969 1.01163 1.01299 1.01941 Alpha virt. eigenvalues -- 1.02878 1.02979 1.03196 1.03743 1.04113 Alpha virt. eigenvalues -- 1.04809 1.05237 1.05781 1.06042 1.06769 Alpha virt. eigenvalues -- 1.07112 1.07801 1.08026 1.08788 1.09110 Alpha virt. eigenvalues -- 1.09207 1.09618 1.10034 1.11264 1.11581 Alpha virt. eigenvalues -- 1.12427 1.12569 1.12893 1.13099 1.13717 Alpha virt. eigenvalues -- 1.14103 1.14422 1.14767 1.15791 1.16070 Alpha virt. eigenvalues -- 1.16566 1.17368 1.17784 1.18652 1.18837 Alpha virt. eigenvalues -- 1.19183 1.19928 1.20184 1.21094 1.21676 Alpha virt. eigenvalues -- 1.23300 1.23771 1.24111 1.25120 1.25190 Alpha virt. eigenvalues -- 1.25778 1.26178 1.27226 1.27942 1.29020 Alpha virt. eigenvalues -- 1.30366 1.31093 1.31659 1.32267 1.32842 Alpha virt. eigenvalues -- 1.33001 1.33347 1.34058 1.34613 1.35873 Alpha virt. eigenvalues -- 1.35902 1.36542 1.37235 1.37964 1.38686 Alpha virt. eigenvalues -- 1.39174 1.39439 1.40215 1.40435 1.40947 Alpha virt. eigenvalues -- 1.41637 1.42222 1.43022 1.43333 1.44372 Alpha virt. eigenvalues -- 1.45526 1.45687 1.46763 1.47209 1.48036 Alpha virt. eigenvalues -- 1.48522 1.49017 1.49566 1.49954 1.50347 Alpha virt. eigenvalues -- 1.51400 1.51703 1.52192 1.53395 1.53685 Alpha virt. eigenvalues -- 1.54441 1.54892 1.55139 1.55750 1.56666 Alpha virt. eigenvalues -- 1.56902 1.57778 1.58261 1.58975 1.59580 Alpha virt. eigenvalues -- 1.60358 1.61003 1.61234 1.61777 1.62659 Alpha virt. eigenvalues -- 1.62880 1.63733 1.64164 1.64927 1.65169 Alpha virt. eigenvalues -- 1.65816 1.66099 1.66862 1.67320 1.68113 Alpha virt. eigenvalues -- 1.68401 1.68560 1.69537 1.69905 1.70385 Alpha virt. eigenvalues -- 1.70580 1.70936 1.71393 1.71725 1.72044 Alpha virt. eigenvalues -- 1.72464 1.73169 1.73534 1.73822 1.74035 Alpha virt. eigenvalues -- 1.74972 1.75187 1.75669 1.76039 1.76320 Alpha virt. eigenvalues -- 1.76832 1.77035 1.77371 1.77520 1.78069 Alpha virt. eigenvalues -- 1.78451 1.78952 1.79232 1.79421 1.80166 Alpha virt. eigenvalues -- 1.80297 1.81017 1.81356 1.81838 1.82419 Alpha virt. eigenvalues -- 1.82957 1.83134 1.83720 1.84356 1.84670 Alpha virt. eigenvalues -- 1.84973 1.85212 1.85396 1.85992 1.86327 Alpha virt. eigenvalues -- 1.86943 1.87258 1.88128 1.88460 1.88832 Alpha virt. eigenvalues -- 1.89596 1.89698 1.90076 1.90846 1.92132 Alpha virt. eigenvalues -- 1.92307 1.92962 1.93325 1.93842 1.94366 Alpha virt. eigenvalues -- 1.94596 1.95261 1.95558 1.96041 1.96299 Alpha virt. eigenvalues -- 1.98037 1.98138 1.98270 1.98449 1.98903 Alpha virt. eigenvalues -- 1.99406 1.99866 2.00216 2.00509 2.00536 Alpha virt. eigenvalues -- 2.01479 2.02011 2.02963 2.03478 2.04462 Alpha virt. eigenvalues -- 2.04788 2.05044 2.05413 2.05715 2.05900 Alpha virt. eigenvalues -- 2.06611 2.07903 2.07942 2.08582 2.08864 Alpha virt. eigenvalues -- 2.09396 2.09708 2.10126 2.10515 2.11184 Alpha virt. eigenvalues -- 2.11330 2.11634 2.12232 2.12656 2.13203 Alpha virt. eigenvalues -- 2.13458 2.14269 2.14497 2.14770 2.15250 Alpha virt. eigenvalues -- 2.15437 2.16733 2.17094 2.17752 2.19366 Alpha virt. eigenvalues -- 2.19465 2.19919 2.20716 2.21333 2.22064 Alpha virt. eigenvalues -- 2.23043 2.24029 2.24850 2.24895 2.25398 Alpha virt. eigenvalues -- 2.25973 2.26341 2.27040 2.27551 2.28403 Alpha virt. eigenvalues -- 2.28777 2.28964 2.29328 2.30303 2.31423 Alpha virt. eigenvalues -- 2.32261 2.32741 2.33938 2.34446 2.35133 Alpha virt. eigenvalues -- 2.35470 2.35583 2.36359 2.37310 2.38499 Alpha virt. eigenvalues -- 2.39924 2.40482 2.41100 2.41606 2.41676 Alpha virt. eigenvalues -- 2.42555 2.42931 2.43690 2.44746 2.45608 Alpha virt. eigenvalues -- 2.46582 2.46647 2.47385 2.47767 2.48521 Alpha virt. eigenvalues -- 2.48740 2.49219 2.50176 2.50935 2.51288 Alpha virt. eigenvalues -- 2.52313 2.52701 2.53463 2.54134 2.54455 Alpha virt. eigenvalues -- 2.55146 2.55491 2.55669 2.56970 2.57267 Alpha virt. eigenvalues -- 2.58158 2.58976 2.59675 2.59829 2.60814 Alpha virt. eigenvalues -- 2.61756 2.61951 2.62615 2.63408 2.64392 Alpha virt. eigenvalues -- 2.64745 2.66248 2.66694 2.66903 2.68039 Alpha virt. eigenvalues -- 2.68358 2.69212 2.70454 2.70816 2.71648 Alpha virt. eigenvalues -- 2.72518 2.73565 2.74697 2.75471 2.76054 Alpha virt. eigenvalues -- 2.77052 2.77805 2.79007 2.79979 2.80502 Alpha virt. eigenvalues -- 2.80961 2.82109 2.82576 2.83172 2.83539 Alpha virt. eigenvalues -- 2.86109 2.87068 2.87490 2.88040 2.88462 Alpha virt. eigenvalues -- 2.89013 2.89434 2.90716 2.91742 2.92313 Alpha virt. eigenvalues -- 2.94411 2.94497 2.96313 2.97193 2.97590 Alpha virt. eigenvalues -- 2.98265 2.98908 2.99655 2.99854 3.00761 Alpha virt. eigenvalues -- 3.01778 3.04210 3.04712 3.06265 3.06808 Alpha virt. eigenvalues -- 3.08504 3.08971 3.10333 3.11034 3.11588 Alpha virt. eigenvalues -- 3.17726 3.19426 3.20181 3.26720 3.73984 Alpha virt. eigenvalues -- 3.74714 3.75891 3.79989 3.84020 3.89140 Alpha virt. eigenvalues -- 3.92975 3.93366 3.94466 3.97072 3.97897 Alpha virt. eigenvalues -- 4.02165 4.02944 4.03852 4.07774 4.08993 Alpha virt. eigenvalues -- 4.12709 4.13991 4.18634 4.20151 4.23365 Alpha virt. eigenvalues -- 4.24413 4.25026 4.25345 4.28539 4.31824 Alpha virt. eigenvalues -- 4.32115 4.32654 4.34848 4.36573 4.37451 Alpha virt. eigenvalues -- 4.38408 4.39219 4.40553 4.42327 4.46651 Alpha virt. eigenvalues -- 4.48972 4.49485 4.52102 4.53016 4.56006 Alpha virt. eigenvalues -- 4.58109 4.60010 4.68111 4.69040 4.70542 Alpha virt. eigenvalues -- 4.72227 4.74935 4.77346 4.85790 4.90893 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.320552 2 C 0.394098 3 C 0.052442 4 C 0.100002 5 C -0.219231 6 H 0.141658 7 H 0.153826 8 H 0.172034 9 H 0.159219 10 O -0.532736 11 O -0.557192 12 O -0.654726 13 H 0.438114 14 O -0.633867 15 H 0.394073 16 C 0.555852 17 O -0.442950 18 O -0.439760 19 C -0.234823 20 H 0.169197 21 H 0.149655 22 H 0.208529 23 C 0.009542 24 C 0.353976 25 C 0.050741 26 C 0.092220 27 C 0.105521 28 H 0.189913 29 H 0.157861 30 H 0.178063 31 H 0.204824 32 H 0.176975 33 O -0.503251 34 O -0.560698 35 O -0.636006 36 H 0.414968 37 O -0.656846 38 H 0.425107 39 C 0.649322 40 O -0.433691 41 O -0.487751 42 C -0.224012 43 H 0.173865 44 H 0.174470 45 H 0.178256 46 C 0.005760 47 C 0.358533 48 C 0.053592 49 C 0.125766 50 C 0.121314 51 H 0.204846 52 H 0.162055 53 H 0.162004 54 H 0.177004 55 H 0.163900 56 O -0.526270 57 O -0.517966 58 O -0.644654 59 H 0.427275 60 O -0.662102 61 H 0.418041 62 C 0.639171 63 O -0.448612 64 O -0.482916 65 C -0.225072 66 H 0.181585 67 H 0.178862 68 H 0.174231 69 C -0.007952 70 C 0.321255 71 C 0.108224 72 C 0.099253 73 C 0.078612 74 H 0.196072 75 H 0.141583 76 H 0.157261 77 H 0.163031 78 H 0.151135 79 O -0.533713 80 O -0.611414 81 H 0.429567 82 O -0.665408 83 H 0.415719 84 O -0.666615 85 H 0.437985 86 C 0.613362 87 O -0.572370 88 O -0.472126 89 H 0.442862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320552 2 C 0.553317 3 C 0.194100 4 C 0.253828 5 C -0.047197 10 O -0.532736 11 O -0.557192 12 O -0.216612 14 O -0.239794 16 C 0.555852 17 O -0.442950 18 O -0.439760 19 C 0.292557 23 C 0.199455 24 C 0.530950 25 C 0.208602 26 C 0.270282 27 C 0.310345 33 O -0.503251 34 O -0.560698 35 O -0.221039 37 O -0.231738 39 C 0.649322 40 O -0.433691 41 O -0.487751 42 C 0.302579 46 C 0.210606 47 C 0.522432 48 C 0.215647 49 C 0.287769 50 C 0.298318 56 O -0.526270 57 O -0.517966 58 O -0.217379 60 O -0.244061 62 C 0.639171 63 O -0.448612 64 O -0.482916 65 C 0.309606 69 C 0.188120 70 C 0.472389 71 C 0.249807 72 C 0.256514 73 C 0.241643 79 O -0.533713 80 O -0.181847 82 O -0.249690 84 O -0.228630 86 C 0.613362 87 O -0.129508 88 O -0.472126 Electronic spatial extent (au): = 48749.1544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1425 Y= 1.4541 Z= -1.5001 Tot= 4.6395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -305.1204 YY= -284.5521 ZZ= -311.5333 XY= 28.6028 XZ= 55.2397 YZ= 4.8529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7185 YY= 15.8498 ZZ= -11.1314 XY= 28.6028 XZ= 55.2397 YZ= 4.8529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 180.0761 YYY= 17.4256 ZZZ= -4.6256 XYY= 14.1042 XXY= -32.9972 XXZ= -146.3033 XZZ= 115.2171 YZZ= -18.7414 YYZ= 50.5790 XYZ= -28.8089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50597.8191 YYYY= -6136.4708 ZZZZ= -3206.2529 XXXY= 1224.5684 XXXZ= 4170.2230 YYYX= 1458.7241 YYYZ= -64.8549 ZZZX= 810.6713 ZZZY= -174.3366 XXYY= -9490.6949 XXZZ= -10357.1380 YYZZ= -1505.4923 XXYZ= -202.1048 YYXZ= 477.0653 ZZXY= 301.3453 N-N= 7.737132944283D+03 E-N=-2.216643219319D+04 KE= 2.832478057790D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 13:48:37 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP27\FOpt\RB3LYP\6-31G(d)\C27H38O24\DMENDIVE\29-Mar-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster4d_Geom5_AM1_BOMD_S0_Mx Pts500_StpSz32500_Micro0_Seed1-0 input0323.dat, no previous checkpoint file, 21/03/2014\\0,1\C,-7.5642213519,0.1052505164,0.8992044258\C,-5. 9776715338,0.237115247,-0.8641120965\C,-6.6086517605,1.581781889,-1.26 25947441\C,-8.1296185502,1.4653965684,-1.1010477109\C,-8.4676247732,0. 8209480703,0.2136169861\H,-6.3936152546,1.7379841363,-2.3296529156\H,- 8.5420635431,2.4831369761,-1.132673527\H,-9.4490678796,0.9558694575,0. 654995048\H,-6.3795707224,-0.5393459218,-1.5265407154\O,-6.2820223041, -0.1161301132,0.481389895\O,-4.5718009858,0.1924814281,-1.0367793958\O ,-6.1655386918,2.6589595076,-0.4680128781\H,-5.2763609079,2.9072360747 ,-0.7938958578\O,-8.5945567716,0.7007090228,-2.2257007475\H,-9.4845767 081,0.3768129286,-2.0156570664\C,-7.8961593835,-0.4889424932,2.2440371 124\O,-7.274825388,-1.6159153853,2.6432883471\O,-8.7014191595,0.045989 5101,2.9724516175\C,-6.6869245924,-2.5618121597,1.7270964556\H,-6.7483 775286,-3.5234910926,2.2404762071\H,-7.2556690813,-2.6162378875,0.7939 771259\H,-5.6475964136,-2.317065359,1.5091998492\C,-2.4545354221,-0.47 26144823,-0.1612271638\C,-0.9026340543,1.2756673308,-0.5760187245\C,-1 .7507965936,2.06978169,0.4445036906\C,-3.2372366409,1.9267261719,0.099 8381827\C,-3.6838098873,0.426633674,0.0665765919\H,-1.9482075891,-0.60 83313486,0.8005212248\H,-1.4719229477,3.129393181,0.3698973155\H,-3.82 29075896,2.460102333,0.8526404493\H,-4.1663265842,0.1547381107,1.00218 97789\H,-0.6543975835,1.8925845548,-1.4430943331\O,-1.5741532965,0.149 7078436,-1.0993971081\O,0.295990247,0.9110892151,0.0947887361\O,-1.590 0527994,1.5956249595,1.7745331857\H,-0.6373456018,1.6049747485,1.96104 81337\O,-3.4738815237,2.5659557524,-1.1596798961\H,-3.5985854237,1.850 085931,-1.8093663635\C,-2.8627432674,-1.8660779839,-0.6212266797\O,-2. 2440502386,-2.2644467234,-1.7370894844\O,-3.6493246051,-2.5409774325,0 .0097270537\C,-2.580339659,-3.5921236014,-2.1840204518\H,-3.6485951865 ,-3.658652027,-2.4043004155\H,-1.989360674,-3.751034254,-3.0856212136\ H,-2.3246140035,-4.3277030844,-1.4175405174\C,2.6593872344,0.882572185 3,-0.4457909133\C,3.630434311,-1.0408343405,0.544805148\C,2.7176820793 ,-1.8236235288,-0.4360749986\C,1.294454795,-1.2634705496,-0.3846171094 \C,1.2821577211,0.2633466098,-0.7254243957\H,3.3044464573,0.6497322897 ,-1.304049815\H,2.6944888387,-2.8673273111,-0.0960040943\H,0.672496167 ,-1.7887086486,-1.1188147262\H,1.0333260652,0.4081658628,-1.7783268136 \H,3.5946240264,-1.4843201784,1.5422902075\O,3.2166043998,0.3107800278 ,0.7373096061\O,4.9399401386,-1.0794614947,0.0266301695\O,3.1684203003 ,-1.7402904545,-1.7756165193\H,4.0499963149,-2.1516220398,-1.794820205 \O,0.8088148579,-1.5047365157,0.9279791503\H,0.3457196452,-0.691547902 9,1.1939457268\C,2.5980502969,2.400038624,-0.3499297642\O,3.4347064612 ,2.8980002197,0.5757577397\O,1.9069743759,3.0747103939,-1.0815987673\C ,3.4583804796,4.3371447793,0.6740839412\H,3.7855200882,4.7768438301,-0 .2710246284\H,2.4641422967,4.716041495,0.9216546981\H,4.1661211497,4.5 601499994,1.4719135953\C,7.2341864904,-1.8204039625,0.2461229058\C,7.5 423854173,0.3610740767,-0.7537007014\C,6.8408135461,1.1160669592,0.395 0049248\C,6.4347365586,0.16073892,1.5307210782\C,6.010929612,-1.202989 6304,0.9650504761\H,7.791258849,-2.4142618516,0.9800631413\H,5.9408888 746,1.6016191897,-0.0062158913\H,7.3307777303,-0.0091704811,2.13911913 06\H,5.6980545035,-1.8641508493,1.7813876007\H,6.8080331012,0.05556130 4,-1.5078356439\O,8.168866794,-0.8438720432,-0.2244445963\O,8.51083480 8,1.1080816214,-1.3778160084\H,8.9062657344,1.6789108843,-0.6922592058 \O,7.7507435829,2.1005062459,0.8757212326\H,7.3878419518,2.4408528875, 1.7094996495\O,5.4919975756,0.7635651781,2.3949431638\H,4.6780719044,0 .9404477647,1.8795283983\C,6.8443756108,-2.7819100289,-0.8993478773\O, 7.6316052466,-2.6692221422,-1.9785302014\O,5.9399858575,-3.5810916917, -0.8253756792\H,8.2899279603,-1.967844182,-1.7741835346\\Version=ES64L -G09RevD.01\HF=-2856.969789\RMSD=5.410e-09\RMSF=1.974e-06\Dipole=1.629 8011,0.5720865,-0.5901906\Quadrupole=-3.5080549,11.7839559,-8.275901,2 1.2654664,41.0693615,3.6080137\PG=C01 [X(C27H38O24)]\\@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Leave Link 9999 at Sat Mar 29 13:48:37 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 1 days 9 hours 33 minutes 27.8 seconds. File lengths (MBytes): RWF= 436 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 29 13:48:37 2014. (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Sat Mar 29 13:48:37 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" ---------------------------------------------------------------------- GalacEster4d_Geom5_AM1_BOMD_S0_MxPts500_StpSz32500_Micro0_Seed1-0 inpu t0323.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.5642213519,0.1052505164,0.8992044258 C,0,-5.9776715338,0.237115247,-0.8641120965 C,0,-6.6086517605,1.581781889,-1.2625947441 C,0,-8.1296185502,1.4653965684,-1.1010477109 C,0,-8.4676247732,0.8209480703,0.2136169861 H,0,-6.3936152546,1.7379841363,-2.3296529156 H,0,-8.5420635431,2.4831369761,-1.132673527 H,0,-9.4490678796,0.9558694575,0.654995048 H,0,-6.3795707224,-0.5393459218,-1.5265407154 O,0,-6.2820223041,-0.1161301132,0.481389895 O,0,-4.5718009858,0.1924814281,-1.0367793958 O,0,-6.1655386918,2.6589595076,-0.4680128781 H,0,-5.2763609079,2.9072360747,-0.7938958578 O,0,-8.5945567716,0.7007090228,-2.2257007475 H,0,-9.4845767081,0.3768129286,-2.0156570664 C,0,-7.8961593835,-0.4889424932,2.2440371124 O,0,-7.274825388,-1.6159153853,2.6432883471 O,0,-8.7014191595,0.0459895101,2.9724516175 C,0,-6.6869245924,-2.5618121597,1.7270964556 H,0,-6.7483775286,-3.5234910926,2.2404762071 H,0,-7.2556690813,-2.6162378875,0.7939771259 H,0,-5.6475964136,-2.317065359,1.5091998492 C,0,-2.4545354221,-0.4726144823,-0.1612271638 C,0,-0.9026340543,1.2756673308,-0.5760187245 C,0,-1.7507965936,2.06978169,0.4445036906 C,0,-3.2372366409,1.9267261719,0.0998381827 C,0,-3.6838098873,0.426633674,0.0665765919 H,0,-1.9482075891,-0.6083313486,0.8005212248 H,0,-1.4719229477,3.129393181,0.3698973155 H,0,-3.8229075896,2.460102333,0.8526404493 H,0,-4.1663265842,0.1547381107,1.0021897789 H,0,-0.6543975835,1.8925845548,-1.4430943331 O,0,-1.5741532965,0.1497078436,-1.0993971081 O,0,0.295990247,0.9110892151,0.0947887361 O,0,-1.5900527994,1.5956249595,1.7745331857 H,0,-0.6373456018,1.6049747485,1.9610481337 O,0,-3.4738815237,2.5659557524,-1.1596798961 H,0,-3.5985854237,1.850085931,-1.8093663635 C,0,-2.8627432674,-1.8660779839,-0.6212266797 O,0,-2.2440502386,-2.2644467234,-1.7370894844 O,0,-3.6493246051,-2.5409774325,0.0097270537 C,0,-2.580339659,-3.5921236014,-2.1840204518 H,0,-3.6485951865,-3.658652027,-2.4043004155 H,0,-1.989360674,-3.751034254,-3.0856212136 H,0,-2.3246140035,-4.3277030844,-1.4175405174 C,0,2.6593872344,0.8825721853,-0.4457909133 C,0,3.630434311,-1.0408343405,0.544805148 C,0,2.7176820793,-1.8236235288,-0.4360749986 C,0,1.294454795,-1.2634705496,-0.3846171094 C,0,1.2821577211,0.2633466098,-0.7254243957 H,0,3.3044464573,0.6497322897,-1.304049815 H,0,2.6944888387,-2.8673273111,-0.0960040943 H,0,0.672496167,-1.7887086486,-1.1188147262 H,0,1.0333260652,0.4081658628,-1.7783268136 H,0,3.5946240264,-1.4843201784,1.5422902075 O,0,3.2166043998,0.3107800278,0.7373096061 O,0,4.9399401386,-1.0794614947,0.0266301695 O,0,3.1684203003,-1.7402904545,-1.7756165193 H,0,4.0499963149,-2.1516220398,-1.794820205 O,0,0.8088148579,-1.5047365157,0.9279791503 H,0,0.3457196452,-0.6915479029,1.1939457268 C,0,2.5980502969,2.400038624,-0.3499297642 O,0,3.4347064612,2.8980002197,0.5757577397 O,0,1.9069743759,3.0747103939,-1.0815987673 C,0,3.4583804796,4.3371447793,0.6740839412 H,0,3.7855200882,4.7768438301,-0.2710246284 H,0,2.4641422967,4.716041495,0.9216546981 H,0,4.1661211497,4.5601499994,1.4719135953 C,0,7.2341864904,-1.8204039625,0.2461229058 C,0,7.5423854173,0.3610740767,-0.7537007014 C,0,6.8408135461,1.1160669592,0.3950049248 C,0,6.4347365586,0.16073892,1.5307210782 C,0,6.010929612,-1.2029896304,0.9650504761 H,0,7.791258849,-2.4142618516,0.9800631413 H,0,5.9408888746,1.6016191897,-0.0062158913 H,0,7.3307777303,-0.0091704811,2.1391191306 H,0,5.6980545035,-1.8641508493,1.7813876007 H,0,6.8080331012,0.055561304,-1.5078356439 O,0,8.168866794,-0.8438720432,-0.2244445963 O,0,8.510834808,1.1080816214,-1.3778160084 H,0,8.9062657344,1.6789108843,-0.6922592058 O,0,7.7507435829,2.1005062459,0.8757212326 H,0,7.3878419518,2.4408528875,1.7094996495 O,0,5.4919975756,0.7635651781,2.3949431638 H,0,4.6780719044,0.9404477647,1.8795283983 C,0,6.8443756108,-2.7819100289,-0.8993478773 O,0,7.6316052466,-2.6692221422,-1.9785302014 O,0,5.9399858575,-3.5810916917,-0.8253756792 H,0,8.2899279603,-1.967844182,-1.7741835346 Recover connectivity data from disk. NAtoms= 89 NQM= 89 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 1 0 0 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 16 16 12 1 1 1 12 12 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 0 0 0 0 1 1 1 0 0 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 12 12 1 1 1 1 1 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 0 0 0 1 1 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 16 1 16 1 12 16 16 1 AtmWgt= 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 NucSpn= 1 0 1 0 1 0 0 0 1 AtZEff= -1.0000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 Leave Link 101 at Sat Mar 29 13:48:37 2014, MaxMem= 1048576000 cpu: 1.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.341 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3666 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5073 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5379 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0969 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.424 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4171 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5339 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.41 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5026 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0986 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4373 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0846 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4355 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.979 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9701 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3474 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2104 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4421 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0919 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0898 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.54 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0953 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4292 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5231 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5464 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0927 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4116 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4211 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5326 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0982 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4211 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5655 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0928 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4321 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0873 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.437 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9708 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9747 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3366 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2134 calculate D2E/DX2 analytically ! ! R44 R(40,42) 1.4407 calculate D2E/DX2 analytically ! ! R45 R(42,43) 1.0928 calculate D2E/DX2 analytically ! ! R46 R(42,44) 1.0897 calculate D2E/DX2 analytically ! ! R47 R(42,45) 1.0927 calculate D2E/DX2 analytically ! ! R48 R(46,50) 1.5357 calculate D2E/DX2 analytically ! ! R49 R(46,51) 1.0986 calculate D2E/DX2 analytically ! ! R50 R(46,56) 1.4273 calculate D2E/DX2 analytically ! ! R51 R(46,62) 1.5217 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.5518 calculate D2E/DX2 analytically ! ! R53 R(47,55) 1.0922 calculate D2E/DX2 analytically ! ! R54 R(47,56) 1.4266 calculate D2E/DX2 analytically ! ! R55 R(47,57) 1.4088 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.5304 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.098 calculate D2E/DX2 analytically ! ! R58 R(48,58) 1.4158 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.5644 calculate D2E/DX2 analytically ! ! R60 R(49,53) 1.0962 calculate D2E/DX2 analytically ! ! R61 R(49,60) 1.4202 calculate D2E/DX2 analytically ! ! R62 R(50,54) 1.0916 calculate D2E/DX2 analytically ! ! R63 R(57,73) 1.4293 calculate D2E/DX2 analytically ! ! R64 R(58,59) 0.973 calculate D2E/DX2 analytically ! ! R65 R(60,61) 0.9729 calculate D2E/DX2 analytically ! ! R66 R(62,63) 1.3434 calculate D2E/DX2 analytically ! ! R67 R(62,64) 1.2117 calculate D2E/DX2 analytically ! ! R68 R(63,65) 1.4427 calculate D2E/DX2 analytically ! ! R69 R(65,66) 1.0925 calculate D2E/DX2 analytically ! ! R70 R(65,67) 1.0924 calculate D2E/DX2 analytically ! ! R71 R(65,68) 1.0896 calculate D2E/DX2 analytically ! ! R72 R(69,73) 1.5474 calculate D2E/DX2 analytically ! ! R73 R(69,74) 1.0962 calculate D2E/DX2 analytically ! ! R74 R(69,79) 1.4313 calculate D2E/DX2 analytically ! ! R75 R(69,86) 1.5455 calculate D2E/DX2 analytically ! ! R76 R(70,71) 1.5433 calculate D2E/DX2 analytically ! ! R77 R(70,78) 1.0961 calculate D2E/DX2 analytically ! ! R78 R(70,79) 1.4576 calculate D2E/DX2 analytically ! ! R79 R(70,80) 1.3731 calculate D2E/DX2 analytically ! ! R80 R(71,72) 1.5386 calculate D2E/DX2 analytically ! ! R81 R(71,75) 1.0985 calculate D2E/DX2 analytically ! ! R82 R(71,82) 1.4241 calculate D2E/DX2 analytically ! ! R83 R(72,73) 1.536 calculate D2E/DX2 analytically ! ! R84 R(72,76) 1.0963 calculate D2E/DX2 analytically ! ! R85 R(72,84) 1.4139 calculate D2E/DX2 analytically ! ! R86 R(73,77) 1.0961 calculate D2E/DX2 analytically ! ! R87 R(80,81) 0.9758 calculate D2E/DX2 analytically ! ! R88 R(82,83) 0.9709 calculate D2E/DX2 analytically ! ! R89 R(84,85) 0.9795 calculate D2E/DX2 analytically ! ! R90 R(86,87) 1.3405 calculate D2E/DX2 analytically ! ! R91 R(86,88) 1.2092 calculate D2E/DX2 analytically ! ! R92 R(87,89) 0.9834 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.2083 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 121.2101 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 114.5539 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 108.1872 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 111.9648 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 113.7659 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 108.4638 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 105.5216 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 108.6231 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.2518 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 107.1815 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 113.143 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 107.8703 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 108.0729 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 112.1395 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.348 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.3935 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 106.1832 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.7582 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.5605 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 110.4207 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.6438 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 117.9013 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 120.4153 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 116.6937 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 120.9892 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 106.953 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 107.7573 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 119.5084 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.6115 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 119.8736 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 123.2526 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 104.8353 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 111.2555 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 111.624 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 109.1428 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.2124 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.6578 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.1469 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 109.5452 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 111.4047 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 110.2175 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 106.0041 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 111.4206 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 110.9977 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 113.164 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 106.4292 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 105.3188 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 109.1344 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 111.8151 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 109.6096 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 108.1408 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 112.5968 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 108.7277 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 106.8003 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 110.9019 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.7707 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 108.6219 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 108.4448 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 109.235 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.2155 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 107.4235 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 106.5484 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 110.4311 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.2486 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 109.5704 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 109.6037 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.3613 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 113.3897 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 115.1538 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.7134 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 106.2316 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 113.6239 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 121.7052 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 124.6379 calculate D2E/DX2 analytically ! ! A76 A(39,40,42) 115.1882 calculate D2E/DX2 analytically ! ! A77 A(40,42,43) 110.2936 calculate D2E/DX2 analytically ! ! A78 A(40,42,44) 105.3359 calculate D2E/DX2 analytically ! ! A79 A(40,42,45) 110.3737 calculate D2E/DX2 analytically ! ! A80 A(43,42,44) 110.7638 calculate D2E/DX2 analytically ! ! A81 A(43,42,45) 109.2205 calculate D2E/DX2 analytically ! ! A82 A(44,42,45) 110.8114 calculate D2E/DX2 analytically ! ! A83 A(50,46,51) 107.3892 calculate D2E/DX2 analytically ! ! A84 A(50,46,56) 109.8473 calculate D2E/DX2 analytically ! ! A85 A(50,46,62) 112.1735 calculate D2E/DX2 analytically ! ! A86 A(51,46,56) 109.4773 calculate D2E/DX2 analytically ! ! A87 A(51,46,62) 106.5128 calculate D2E/DX2 analytically ! ! A88 A(56,46,62) 111.2852 calculate D2E/DX2 analytically ! ! A89 A(48,47,55) 110.6811 calculate D2E/DX2 analytically ! ! A90 A(48,47,56) 113.1166 calculate D2E/DX2 analytically ! ! A91 A(48,47,57) 107.4822 calculate D2E/DX2 analytically ! ! A92 A(55,47,56) 104.5932 calculate D2E/DX2 analytically ! ! A93 A(55,47,57) 110.8085 calculate D2E/DX2 analytically ! ! A94 A(56,47,57) 110.1964 calculate D2E/DX2 analytically ! ! A95 A(47,48,49) 109.9456 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 107.2275 calculate D2E/DX2 analytically ! ! A97 A(47,48,58) 112.4021 calculate D2E/DX2 analytically ! ! A98 A(49,48,52) 108.5349 calculate D2E/DX2 analytically ! ! A99 A(49,48,58) 107.8392 calculate D2E/DX2 analytically ! ! A100 A(52,48,58) 110.8379 calculate D2E/DX2 analytically ! ! A101 A(48,49,50) 110.929 calculate D2E/DX2 analytically ! ! A102 A(48,49,53) 109.2532 calculate D2E/DX2 analytically ! ! A103 A(48,49,60) 106.673 calculate D2E/DX2 analytically ! ! A104 A(50,49,53) 108.4963 calculate D2E/DX2 analytically ! ! A105 A(50,49,60) 111.3737 calculate D2E/DX2 analytically ! ! A106 A(53,49,60) 110.0959 calculate D2E/DX2 analytically ! ! A107 A(34,50,46) 109.2549 calculate D2E/DX2 analytically ! ! A108 A(34,50,49) 108.7223 calculate D2E/DX2 analytically ! ! A109 A(34,50,54) 109.532 calculate D2E/DX2 analytically ! ! A110 A(46,50,49) 110.292 calculate D2E/DX2 analytically ! ! A111 A(46,50,54) 109.0613 calculate D2E/DX2 analytically ! ! A112 A(49,50,54) 109.9625 calculate D2E/DX2 analytically ! ! A113 A(46,56,47) 112.3927 calculate D2E/DX2 analytically ! ! A114 A(47,57,73) 117.2172 calculate D2E/DX2 analytically ! ! A115 A(48,58,59) 106.3939 calculate D2E/DX2 analytically ! ! A116 A(49,60,61) 105.8694 calculate D2E/DX2 analytically ! ! A117 A(46,62,63) 112.8254 calculate D2E/DX2 analytically ! ! A118 A(46,62,64) 122.6978 calculate D2E/DX2 analytically ! ! A119 A(63,62,64) 124.3948 calculate D2E/DX2 analytically ! ! A120 A(62,63,65) 115.2727 calculate D2E/DX2 analytically ! ! A121 A(63,65,66) 110.3302 calculate D2E/DX2 analytically ! ! A122 A(63,65,67) 110.2735 calculate D2E/DX2 analytically ! ! A123 A(63,65,68) 105.3512 calculate D2E/DX2 analytically ! ! A124 A(66,65,67) 109.2072 calculate D2E/DX2 analytically ! ! A125 A(66,65,68) 110.8897 calculate D2E/DX2 analytically ! ! A126 A(67,65,68) 110.7474 calculate D2E/DX2 analytically ! ! A127 A(73,69,74) 107.8678 calculate D2E/DX2 analytically ! ! A128 A(73,69,79) 113.3754 calculate D2E/DX2 analytically ! ! A129 A(73,69,86) 113.1535 calculate D2E/DX2 analytically ! ! A130 A(74,69,79) 104.9438 calculate D2E/DX2 analytically ! ! A131 A(74,69,86) 106.7008 calculate D2E/DX2 analytically ! ! A132 A(79,69,86) 110.212 calculate D2E/DX2 analytically ! ! A133 A(71,70,78) 110.1155 calculate D2E/DX2 analytically ! ! A134 A(71,70,79) 109.2411 calculate D2E/DX2 analytically ! ! A135 A(71,70,80) 113.1286 calculate D2E/DX2 analytically ! ! A136 A(78,70,79) 107.9015 calculate D2E/DX2 analytically ! ! A137 A(78,70,80) 108.1468 calculate D2E/DX2 analytically ! ! A138 A(79,70,80) 108.1578 calculate D2E/DX2 analytically ! ! A139 A(70,71,72) 111.4469 calculate D2E/DX2 analytically ! ! A140 A(70,71,75) 108.4701 calculate D2E/DX2 analytically ! ! A141 A(70,71,82) 107.3949 calculate D2E/DX2 analytically ! ! A142 A(72,71,75) 109.1379 calculate D2E/DX2 analytically ! ! A143 A(72,71,82) 110.4057 calculate D2E/DX2 analytically ! ! A144 A(75,71,82) 109.9495 calculate D2E/DX2 analytically ! ! A145 A(71,72,73) 110.6241 calculate D2E/DX2 analytically ! ! A146 A(71,72,76) 106.8666 calculate D2E/DX2 analytically ! ! A147 A(71,72,84) 111.2494 calculate D2E/DX2 analytically ! ! A148 A(73,72,76) 106.9946 calculate D2E/DX2 analytically ! ! A149 A(73,72,84) 114.8139 calculate D2E/DX2 analytically ! ! A150 A(76,72,84) 105.7739 calculate D2E/DX2 analytically ! ! A151 A(57,73,69) 108.7714 calculate D2E/DX2 analytically ! ! A152 A(57,73,72) 111.8269 calculate D2E/DX2 analytically ! ! A153 A(57,73,77) 109.1006 calculate D2E/DX2 analytically ! ! A154 A(69,73,72) 107.8926 calculate D2E/DX2 analytically ! ! A155 A(69,73,77) 109.3294 calculate D2E/DX2 analytically ! ! A156 A(72,73,77) 109.878 calculate D2E/DX2 analytically ! ! A157 A(69,79,70) 113.748 calculate D2E/DX2 analytically ! ! A158 A(70,80,81) 106.5425 calculate D2E/DX2 analytically ! ! A159 A(71,82,83) 107.0593 calculate D2E/DX2 analytically ! ! A160 A(72,84,85) 108.0245 calculate D2E/DX2 analytically ! ! A161 A(69,86,87) 113.3439 calculate D2E/DX2 analytically ! ! A162 A(69,86,88) 123.6762 calculate D2E/DX2 analytically ! ! A163 A(87,86,88) 122.9587 calculate D2E/DX2 analytically ! ! A164 A(86,87,89) 106.6063 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -0.5508 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -178.27 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 177.4284 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -0.2908 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -11.5043 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 170.3959 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 151.3622 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -29.5676 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -30.475 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 148.5951 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 59.9978 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -56.1177 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 179.7472 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -59.4713 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -175.5868 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 60.2781 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 176.8981 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 60.7826 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -63.3524 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 42.0359 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -77.2704 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 168.5103 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) 97.5319 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -144.0275 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) -27.8951 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 46.0208 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 165.6248 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -76.2353 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 161.6881 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -78.7078 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 39.432 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -76.8634 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 42.7406 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 160.8805 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 78.2407 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) -161.9074 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -43.1401 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -18.7026 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 158.9601 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -136.8659 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 40.7967 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 99.7198 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -82.6175 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 162.6043 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 41.7646 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -81.2799 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 146.0464 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -95.0338 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 27.1861 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -23.3599 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 157.563 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -151.3847 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) -33.5433 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) 89.3095 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -159.264 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 81.2557 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -39.9832 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 80.586 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -38.8943 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -160.1332 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -43.1531 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) -162.6334 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 76.1277 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 71.5529 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -47.3246 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) -164.7174 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 127.6243 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -54.3737 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -114.9597 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 63.0423 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 4.9556 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -177.0424 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 88.3268 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -30.0583 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -152.9469 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -29.8383 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -148.2234 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 88.8879 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -153.0386 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 88.5763 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -34.3123 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) -33.5059 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -154.926 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 86.6678 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,50) -174.5908 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,50) -54.7405 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,50) 61.369 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 57.184 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 177.7759 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -65.7706 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 175.2043 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -64.2037 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 52.2498 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -65.0688 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 55.5232 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 171.9767 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 54.2194 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) 174.5761 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -67.1091 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -139.179 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) -22.1134 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 98.6673 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 100.5872 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -142.3472 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) -21.5665 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) -17.8138 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 99.2519 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -139.9675 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 106.1993 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -17.0904 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -136.5766 calculate D2E/DX2 analytically ! ! D112 D(24,34,50,46) 134.4794 calculate D2E/DX2 analytically ! ! D113 D(24,34,50,49) -105.1051 calculate D2E/DX2 analytically ! ! D114 D(24,34,50,54) 15.075 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,42) 178.5072 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,42) 0.5733 calculate D2E/DX2 analytically ! ! D117 D(39,40,42,43) 60.8308 calculate D2E/DX2 analytically ! ! D118 D(39,40,42,44) -179.6086 calculate D2E/DX2 analytically ! ! D119 D(39,40,42,45) -59.9491 calculate D2E/DX2 analytically ! ! D120 D(51,46,50,34) -159.8681 calculate D2E/DX2 analytically ! ! D121 D(51,46,50,49) 80.6823 calculate D2E/DX2 analytically ! ! D122 D(51,46,50,54) -40.173 calculate D2E/DX2 analytically ! ! D123 D(56,46,50,34) 81.1516 calculate D2E/DX2 analytically ! ! D124 D(56,46,50,49) -38.298 calculate D2E/DX2 analytically ! ! D125 D(56,46,50,54) -159.1532 calculate D2E/DX2 analytically ! ! D126 D(62,46,50,34) -43.1717 calculate D2E/DX2 analytically ! ! D127 D(62,46,50,49) -162.6213 calculate D2E/DX2 analytically ! ! D128 D(62,46,50,54) 76.5234 calculate D2E/DX2 analytically ! ! D129 D(50,46,56,47) 71.5114 calculate D2E/DX2 analytically ! ! D130 D(51,46,56,47) -46.1781 calculate D2E/DX2 analytically ! ! D131 D(62,46,56,47) -163.6517 calculate D2E/DX2 analytically ! ! D132 D(50,46,62,63) 143.6018 calculate D2E/DX2 analytically ! ! D133 D(50,46,62,64) -39.5587 calculate D2E/DX2 analytically ! ! D134 D(51,46,62,63) -99.1767 calculate D2E/DX2 analytically ! ! D135 D(51,46,62,64) 77.6629 calculate D2E/DX2 analytically ! ! D136 D(56,46,62,63) 20.0806 calculate D2E/DX2 analytically ! ! D137 D(56,46,62,64) -163.0798 calculate D2E/DX2 analytically ! ! D138 D(55,47,48,49) 87.8462 calculate D2E/DX2 analytically ! ! D139 D(55,47,48,52) -29.9661 calculate D2E/DX2 analytically ! ! D140 D(55,47,48,58) -152.0157 calculate D2E/DX2 analytically ! ! D141 D(56,47,48,49) -29.152 calculate D2E/DX2 analytically ! ! D142 D(56,47,48,52) -146.9642 calculate D2E/DX2 analytically ! ! D143 D(56,47,48,58) 90.9862 calculate D2E/DX2 analytically ! ! D144 D(57,47,48,49) -151.0228 calculate D2E/DX2 analytically ! ! D145 D(57,47,48,52) 91.1649 calculate D2E/DX2 analytically ! ! D146 D(57,47,48,58) -30.8847 calculate D2E/DX2 analytically ! ! D147 D(48,47,56,46) -34.4684 calculate D2E/DX2 analytically ! ! D148 D(55,47,56,46) -154.995 calculate D2E/DX2 analytically ! ! D149 D(57,47,56,46) 85.8672 calculate D2E/DX2 analytically ! ! D150 D(48,47,57,73) -142.7041 calculate D2E/DX2 analytically ! ! D151 D(55,47,57,73) -21.6532 calculate D2E/DX2 analytically ! ! D152 D(56,47,57,73) 93.6236 calculate D2E/DX2 analytically ! ! D153 D(47,48,49,50) 57.4924 calculate D2E/DX2 analytically ! ! D154 D(47,48,49,53) 177.0536 calculate D2E/DX2 analytically ! ! D155 D(47,48,49,60) -63.9646 calculate D2E/DX2 analytically ! ! D156 D(52,48,49,50) 174.4911 calculate D2E/DX2 analytically ! ! D157 D(52,48,49,53) -65.9477 calculate D2E/DX2 analytically ! ! D158 D(52,48,49,60) 53.034 calculate D2E/DX2 analytically ! ! D159 D(58,48,49,50) -65.3743 calculate D2E/DX2 analytically ! ! D160 D(58,48,49,53) 54.1869 calculate D2E/DX2 analytically ! ! D161 D(58,48,49,60) 173.1686 calculate D2E/DX2 analytically ! ! D162 D(47,48,58,59) 62.1193 calculate D2E/DX2 analytically ! ! D163 D(49,48,58,59) -176.5305 calculate D2E/DX2 analytically ! ! D164 D(52,48,58,59) -57.8582 calculate D2E/DX2 analytically ! ! D165 D(48,49,50,34) -143.1405 calculate D2E/DX2 analytically ! ! D166 D(48,49,50,46) -23.3684 calculate D2E/DX2 analytically ! ! D167 D(48,49,50,54) 96.9465 calculate D2E/DX2 analytically ! ! D168 D(53,49,50,34) 96.8462 calculate D2E/DX2 analytically ! ! D169 D(53,49,50,46) -143.3817 calculate D2E/DX2 analytically ! ! D170 D(53,49,50,54) -23.0668 calculate D2E/DX2 analytically ! ! D171 D(60,49,50,34) -24.4852 calculate D2E/DX2 analytically ! ! D172 D(60,49,50,46) 95.2868 calculate D2E/DX2 analytically ! ! D173 D(60,49,50,54) -144.3982 calculate D2E/DX2 analytically ! ! D174 D(48,49,60,61) 137.5014 calculate D2E/DX2 analytically ! ! D175 D(50,49,60,61) 16.3271 calculate D2E/DX2 analytically ! ! D176 D(53,49,60,61) -104.0671 calculate D2E/DX2 analytically ! ! D177 D(47,57,73,69) 156.0432 calculate D2E/DX2 analytically ! ! D178 D(47,57,73,72) -84.9001 calculate D2E/DX2 analytically ! ! D179 D(47,57,73,77) 36.8566 calculate D2E/DX2 analytically ! ! D180 D(46,62,63,65) 177.6354 calculate D2E/DX2 analytically ! ! D181 D(64,62,63,65) 0.8586 calculate D2E/DX2 analytically ! ! D182 D(62,63,65,66) -61.1818 calculate D2E/DX2 analytically ! ! D183 D(62,63,65,67) 59.5401 calculate D2E/DX2 analytically ! ! D184 D(62,63,65,68) 179.0796 calculate D2E/DX2 analytically ! ! D185 D(74,69,73,57) -148.5129 calculate D2E/DX2 analytically ! ! D186 D(74,69,73,72) 89.9954 calculate D2E/DX2 analytically ! ! D187 D(74,69,73,77) -29.4695 calculate D2E/DX2 analytically ! ! D188 D(79,69,73,57) 95.7334 calculate D2E/DX2 analytically ! ! D189 D(79,69,73,72) -25.7583 calculate D2E/DX2 analytically ! ! D190 D(79,69,73,77) -145.2231 calculate D2E/DX2 analytically ! ! D191 D(86,69,73,57) -30.722 calculate D2E/DX2 analytically ! ! D192 D(86,69,73,72) -152.2137 calculate D2E/DX2 analytically ! ! D193 D(86,69,73,77) 88.3214 calculate D2E/DX2 analytically ! ! D194 D(73,69,79,70) -38.1526 calculate D2E/DX2 analytically ! ! D195 D(74,69,79,70) -155.6247 calculate D2E/DX2 analytically ! ! D196 D(86,69,79,70) 89.8425 calculate D2E/DX2 analytically ! ! D197 D(73,69,86,87) 140.2356 calculate D2E/DX2 analytically ! ! D198 D(73,69,86,88) -41.3939 calculate D2E/DX2 analytically ! ! D199 D(74,69,86,87) -101.2943 calculate D2E/DX2 analytically ! ! D200 D(74,69,86,88) 77.0762 calculate D2E/DX2 analytically ! ! D201 D(79,69,86,87) 12.1187 calculate D2E/DX2 analytically ! ! D202 D(79,69,86,88) -169.5108 calculate D2E/DX2 analytically ! ! D203 D(78,70,71,72) 92.1133 calculate D2E/DX2 analytically ! ! D204 D(78,70,71,75) -28.0573 calculate D2E/DX2 analytically ! ! D205 D(78,70,71,82) -146.8474 calculate D2E/DX2 analytically ! ! D206 D(79,70,71,72) -26.2171 calculate D2E/DX2 analytically ! ! D207 D(79,70,71,75) -146.3877 calculate D2E/DX2 analytically ! ! D208 D(79,70,71,82) 94.8222 calculate D2E/DX2 analytically ! ! D209 D(80,70,71,72) -146.7481 calculate D2E/DX2 analytically ! ! D210 D(80,70,71,75) 93.0812 calculate D2E/DX2 analytically ! ! D211 D(80,70,71,82) -25.7088 calculate D2E/DX2 analytically ! ! D212 D(71,70,79,69) 66.7951 calculate D2E/DX2 analytically ! ! D213 D(78,70,79,69) -52.9103 calculate D2E/DX2 analytically ! ! D214 D(80,70,79,69) -169.6791 calculate D2E/DX2 analytically ! ! D215 D(71,70,80,81) 33.3105 calculate D2E/DX2 analytically ! ! D216 D(78,70,80,81) 155.5552 calculate D2E/DX2 analytically ! ! D217 D(79,70,80,81) -87.8347 calculate D2E/DX2 analytically ! ! D218 D(70,71,72,73) -35.2009 calculate D2E/DX2 analytically ! ! D219 D(70,71,72,76) 80.9311 calculate D2E/DX2 analytically ! ! D220 D(70,71,72,84) -164.0649 calculate D2E/DX2 analytically ! ! D221 D(75,71,72,73) 84.5754 calculate D2E/DX2 analytically ! ! D222 D(75,71,72,76) -159.2926 calculate D2E/DX2 analytically ! ! D223 D(75,71,72,84) -44.2886 calculate D2E/DX2 analytically ! ! D224 D(82,71,72,73) -154.4654 calculate D2E/DX2 analytically ! ! D225 D(82,71,72,76) -38.3334 calculate D2E/DX2 analytically ! ! D226 D(82,71,72,84) 76.6707 calculate D2E/DX2 analytically ! ! D227 D(70,71,82,83) -168.1597 calculate D2E/DX2 analytically ! ! D228 D(72,71,82,83) -46.4672 calculate D2E/DX2 analytically ! ! D229 D(75,71,82,83) 74.0071 calculate D2E/DX2 analytically ! ! D230 D(71,72,73,57) -57.1336 calculate D2E/DX2 analytically ! ! D231 D(71,72,73,69) 62.4417 calculate D2E/DX2 analytically ! ! D232 D(71,72,73,77) -178.4418 calculate D2E/DX2 analytically ! ! D233 D(76,72,73,57) -173.186 calculate D2E/DX2 analytically ! ! D234 D(76,72,73,69) -53.6107 calculate D2E/DX2 analytically ! ! D235 D(76,72,73,77) 65.5058 calculate D2E/DX2 analytically ! ! D236 D(84,72,73,57) 69.7827 calculate D2E/DX2 analytically ! ! D237 D(84,72,73,69) -170.642 calculate D2E/DX2 analytically ! ! D238 D(84,72,73,77) -51.5255 calculate D2E/DX2 analytically ! ! D239 D(71,72,84,85) 63.6506 calculate D2E/DX2 analytically ! ! D240 D(73,72,84,85) -62.9454 calculate D2E/DX2 analytically ! ! D241 D(76,72,84,85) 179.3302 calculate D2E/DX2 analytically ! ! D242 D(69,86,87,89) -0.4392 calculate D2E/DX2 analytically ! ! D243 D(88,86,87,89) -178.8231 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 13:48:37 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 -7.564221 0.105251 0.899204 2 6 0 -5.977672 0.237115 -0.864112 3 6 0 -6.608652 1.581782 -1.262595 4 6 0 -8.129619 1.465397 -1.101048 5 6 0 -8.467625 0.820948 0.213617 6 1 0 -6.393615 1.737984 -2.329653 7 1 0 -8.542064 2.483137 -1.132674 8 1 0 -9.449068 0.955869 0.654995 9 1 0 -6.379571 -0.539346 -1.526541 10 8 0 -6.282022 -0.116130 0.481390 11 8 0 -4.571801 0.192481 -1.036779 12 8 0 -6.165539 2.658960 -0.468013 13 1 0 -5.276361 2.907236 -0.793896 14 8 0 -8.594557 0.700709 -2.225701 15 1 0 -9.484577 0.376813 -2.015657 16 6 0 -7.896159 -0.488942 2.244037 17 8 0 -7.274825 -1.615915 2.643288 18 8 0 -8.701419 0.045990 2.972452 19 6 0 -6.686925 -2.561812 1.727096 20 1 0 -6.748378 -3.523491 2.240476 21 1 0 -7.255669 -2.616238 0.793977 22 1 0 -5.647596 -2.317065 1.509200 23 6 0 -2.454535 -0.472614 -0.161227 24 6 0 -0.902634 1.275667 -0.576019 25 6 0 -1.750797 2.069782 0.444504 26 6 0 -3.237237 1.926726 0.099838 27 6 0 -3.683810 0.426634 0.066577 28 1 0 -1.948208 -0.608331 0.800521 29 1 0 -1.471923 3.129393 0.369897 30 1 0 -3.822908 2.460102 0.852640 31 1 0 -4.166327 0.154738 1.002190 32 1 0 -0.654398 1.892585 -1.443094 33 8 0 -1.574153 0.149708 -1.099397 34 8 0 0.295990 0.911089 0.094789 35 8 0 -1.590053 1.595625 1.774533 36 1 0 -0.637346 1.604975 1.961048 37 8 0 -3.473882 2.565956 -1.159680 38 1 0 -3.598585 1.850086 -1.809366 39 6 0 -2.862743 -1.866078 -0.621227 40 8 0 -2.244050 -2.264447 -1.737089 41 8 0 -3.649325 -2.540977 0.009727 42 6 0 -2.580340 -3.592124 -2.184020 43 1 0 -3.648595 -3.658652 -2.404300 44 1 0 -1.989361 -3.751034 -3.085621 45 1 0 -2.324614 -4.327703 -1.417541 46 6 0 2.659387 0.882572 -0.445791 47 6 0 3.630434 -1.040834 0.544805 48 6 0 2.717682 -1.823624 -0.436075 49 6 0 1.294455 -1.263471 -0.384617 50 6 0 1.282158 0.263347 -0.725424 51 1 0 3.304446 0.649732 -1.304050 52 1 0 2.694489 -2.867327 -0.096004 53 1 0 0.672496 -1.788709 -1.118815 54 1 0 1.033326 0.408166 -1.778327 55 1 0 3.594624 -1.484320 1.542290 56 8 0 3.216604 0.310780 0.737310 57 8 0 4.939940 -1.079461 0.026630 58 8 0 3.168420 -1.740290 -1.775617 59 1 0 4.049996 -2.151622 -1.794820 60 8 0 0.808815 -1.504737 0.927979 61 1 0 0.345720 -0.691548 1.193946 62 6 0 2.598050 2.400039 -0.349930 63 8 0 3.434706 2.898000 0.575758 64 8 0 1.906974 3.074710 -1.081599 65 6 0 3.458380 4.337145 0.674084 66 1 0 3.785520 4.776844 -0.271025 67 1 0 2.464142 4.716041 0.921655 68 1 0 4.166121 4.560150 1.471914 69 6 0 7.234186 -1.820404 0.246123 70 6 0 7.542385 0.361074 -0.753701 71 6 0 6.840814 1.116067 0.395005 72 6 0 6.434737 0.160739 1.530721 73 6 0 6.010930 -1.202990 0.965050 74 1 0 7.791259 -2.414262 0.980063 75 1 0 5.940889 1.601619 -0.006216 76 1 0 7.330778 -0.009170 2.139119 77 1 0 5.698055 -1.864151 1.781388 78 1 0 6.808033 0.055561 -1.507836 79 8 0 8.168867 -0.843872 -0.224445 80 8 0 8.510835 1.108082 -1.377816 81 1 0 8.906266 1.678911 -0.692259 82 8 0 7.750744 2.100506 0.875721 83 1 0 7.387842 2.440853 1.709500 84 8 0 5.491998 0.763565 2.394943 85 1 0 4.678072 0.940448 1.879528 86 6 0 6.844376 -2.781910 -0.899348 87 8 0 7.631605 -2.669222 -1.978530 88 8 0 5.939986 -3.581092 -0.825376 89 1 0 8.289928 -1.967844 -1.774184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1356811 0.0220270 0.0207532 Leave Link 202 at Sat Mar 29 13:48:37 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 7737.1329442825 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Mar 29 13:48:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 707 711 721 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 13:48:40 2014, MaxMem= 1048576000 cpu: 21.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 13:48:40 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom5b-213006/Gau-35198.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 13:48:43 2014, MaxMem= 1048576000 cpu: 20.1 (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= -2856.96978897098 DIIS: error= 5.17D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96978897098 IErMin= 1 ErrMin= 5.17D-08 ErrMax= 5.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 2.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=4.29D-07 OVMax= 6.89D-07 SCF Done: E(RB3LYP) = -2856.96978897 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0086 KE= 2.832478063382D+03 PE=-2.216643219878D+04 EE= 8.739851402149D+03 Leave Link 502 at Sat Mar 29 13:49:12 2014, MaxMem= 1048576000 cpu: 232.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 841 NBasis= 841 NAE= 196 NBE= 196 NFC= 0 NFV= 0 NROrb= 841 NOA= 196 NOB= 196 NVA= 645 NVB= 645 Leave Link 801 at Sat Mar 29 13:49:12 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 89. Will process 90 centers per pass. Leave Link 1101 at Sat Mar 29 13:49:15 2014, MaxMem= 1048576000 cpu: 23.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 29 13:49:15 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 89. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575184. G2DrvN: will do 90 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Sat Mar 29 14:04:04 2014, MaxMem= 1048576000 cpu: 7094.6 (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= 2.38D+02 4.10D+00. AX will form 72 AO Fock derivatives at one time. 267 vectors produced by pass 1 Test12= 1.26D-13 1.00D-09 XBig12= 6.17D+01 1.23D+00. 267 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 4.78D-01 5.58D-02. 267 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 2.13D-03 3.35D-03. 267 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 4.18D-06 9.68D-05. 234 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 4.63D-09 2.99D-06. 14 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 4.12D-12 9.28D-08. 3 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 3.61D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1589 with 270 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Sat Mar 29 15:24:44 2014, MaxMem= 1048576000 cpu: 38627.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22448 -19.20896 -19.20419 -19.20258 -19.19764 Alpha occ. eigenvalues -- -19.19369 -19.19103 -19.18943 -19.18801 -19.18474 Alpha occ. eigenvalues -- -19.18438 -19.18011 -19.17842 -19.17293 -19.17250 Alpha occ. eigenvalues -- -19.16377 -19.16101 -19.16055 -19.15751 -19.15460 Alpha occ. eigenvalues -- -19.14972 -19.14871 -19.14407 -19.13001 -10.34417 Alpha occ. eigenvalues -- -10.33386 -10.33139 -10.31849 -10.31022 -10.30968 Alpha occ. eigenvalues -- -10.30936 -10.30817 -10.28182 -10.27754 -10.27664 Alpha occ. eigenvalues -- -10.27117 -10.26871 -10.26756 -10.26685 -10.26393 Alpha occ. eigenvalues -- -10.26203 -10.26128 -10.26106 -10.26062 -10.25429 Alpha occ. eigenvalues -- -10.25326 -10.25122 -10.25070 -10.24646 -10.23470 Alpha occ. eigenvalues -- -10.19722 -1.13394 -1.12216 -1.12031 -1.11354 Alpha occ. eigenvalues -- -1.10912 -1.10403 -1.09304 -1.09021 -1.06527 Alpha occ. eigenvalues -- -1.05451 -1.05319 -1.04761 -1.04527 -1.04141 Alpha occ. eigenvalues -- -1.03899 -1.03790 -1.03415 -1.03141 -1.02873 Alpha occ. eigenvalues -- -1.02815 -1.02556 -1.02275 -1.01786 -1.01144 Alpha occ. eigenvalues -- -0.82578 -0.81745 -0.80989 -0.80279 -0.78661 Alpha occ. eigenvalues -- -0.78276 -0.78057 -0.77356 -0.74971 -0.73874 Alpha occ. eigenvalues -- -0.72164 -0.69711 -0.69625 -0.69121 -0.68969 Alpha occ. eigenvalues -- -0.66715 -0.66416 -0.65555 -0.64651 -0.62543 Alpha occ. eigenvalues -- -0.61195 -0.60783 -0.60280 -0.59584 -0.58662 Alpha occ. eigenvalues -- -0.57571 -0.57489 -0.56906 -0.56677 -0.56456 Alpha occ. eigenvalues -- -0.56157 -0.55548 -0.55405 -0.54664 -0.54325 Alpha occ. eigenvalues -- -0.53722 -0.53292 -0.52866 -0.52744 -0.52362 Alpha occ. eigenvalues -- -0.51563 -0.51392 -0.51280 -0.51085 -0.50505 Alpha occ. eigenvalues -- -0.49992 -0.49760 -0.49484 -0.49343 -0.48836 Alpha occ. eigenvalues -- -0.48685 -0.48246 -0.47752 -0.47161 -0.46908 Alpha occ. eigenvalues -- -0.46847 -0.46274 -0.45934 -0.45492 -0.45312 Alpha occ. eigenvalues -- -0.45118 -0.44899 -0.44441 -0.44095 -0.44079 Alpha occ. eigenvalues -- -0.43542 -0.43092 -0.42849 -0.42798 -0.42532 Alpha occ. eigenvalues -- -0.42382 -0.42042 -0.41413 -0.41176 -0.40625 Alpha occ. eigenvalues -- -0.39998 -0.39853 -0.39346 -0.39072 -0.38848 Alpha occ. eigenvalues -- -0.38534 -0.38212 -0.38061 -0.37738 -0.37355 Alpha occ. eigenvalues -- -0.37039 -0.36930 -0.36670 -0.36299 -0.35974 Alpha occ. eigenvalues -- -0.35872 -0.35727 -0.35340 -0.34474 -0.34341 Alpha occ. eigenvalues -- -0.33896 -0.33478 -0.33240 -0.32962 -0.32660 Alpha occ. eigenvalues -- -0.32387 -0.32054 -0.31721 -0.31697 -0.30963 Alpha occ. eigenvalues -- -0.30469 -0.30273 -0.30227 -0.30062 -0.29660 Alpha occ. eigenvalues -- -0.29346 -0.28937 -0.28496 -0.28434 -0.27947 Alpha occ. eigenvalues -- -0.27691 -0.27518 -0.27041 -0.26788 -0.26042 Alpha occ. eigenvalues -- -0.24177 Alpha virt. eigenvalues -- -0.04066 -0.01807 -0.00877 -0.00259 0.03169 Alpha virt. eigenvalues -- 0.04515 0.04609 0.05061 0.06344 0.06651 Alpha virt. eigenvalues -- 0.07214 0.07408 0.08185 0.08331 0.08630 Alpha virt. eigenvalues -- 0.08778 0.09495 0.09864 0.10030 0.10430 Alpha virt. eigenvalues -- 0.10707 0.11000 0.11417 0.11492 0.11788 Alpha virt. eigenvalues -- 0.12215 0.12384 0.12700 0.12990 0.13078 Alpha virt. eigenvalues -- 0.13348 0.13667 0.13706 0.13913 0.14106 Alpha virt. eigenvalues -- 0.14303 0.14625 0.14955 0.15078 0.15094 Alpha virt. eigenvalues -- 0.15201 0.15341 0.15544 0.16124 0.16316 Alpha virt. eigenvalues -- 0.16435 0.16774 0.17204 0.17440 0.17556 Alpha virt. eigenvalues -- 0.17773 0.18180 0.18621 0.18813 0.19196 Alpha virt. eigenvalues -- 0.19527 0.19973 0.20305 0.20647 0.20723 Alpha virt. eigenvalues -- 0.21212 0.21259 0.21623 0.22112 0.22421 Alpha virt. eigenvalues -- 0.22801 0.23042 0.23414 0.23847 0.24231 Alpha virt. eigenvalues -- 0.24669 0.25175 0.25449 0.25618 0.26220 Alpha virt. eigenvalues -- 0.27162 0.27628 0.28394 0.29382 0.29623 Alpha virt. eigenvalues -- 0.29833 0.30440 0.31691 0.32100 0.32419 Alpha virt. eigenvalues -- 0.32667 0.33299 0.34166 0.34812 0.34829 Alpha virt. eigenvalues -- 0.36149 0.36322 0.38224 0.39653 0.39851 Alpha virt. eigenvalues -- 0.40989 0.42647 0.47879 0.48168 0.48573 Alpha virt. eigenvalues -- 0.48947 0.49088 0.49607 0.50204 0.50436 Alpha virt. eigenvalues -- 0.50925 0.51258 0.51503 0.51642 0.51863 Alpha virt. eigenvalues -- 0.52947 0.53119 0.53540 0.53966 0.54056 Alpha virt. eigenvalues -- 0.54520 0.54885 0.55437 0.55856 0.56031 Alpha virt. eigenvalues -- 0.56293 0.56529 0.56668 0.56909 0.57057 Alpha virt. eigenvalues -- 0.57951 0.58002 0.58402 0.58599 0.59018 Alpha virt. eigenvalues -- 0.59230 0.59618 0.59739 0.59927 0.60500 Alpha virt. eigenvalues -- 0.60705 0.61084 0.61762 0.62321 0.62494 Alpha virt. eigenvalues -- 0.63183 0.63428 0.63449 0.63967 0.64483 Alpha virt. eigenvalues -- 0.64971 0.65198 0.65490 0.66157 0.66684 Alpha virt. eigenvalues -- 0.68094 0.68164 0.68308 0.68533 0.69079 Alpha virt. eigenvalues -- 0.69527 0.70195 0.70485 0.70855 0.71194 Alpha virt. eigenvalues -- 0.71779 0.71866 0.72814 0.73089 0.73291 Alpha virt. eigenvalues -- 0.73488 0.73804 0.74199 0.74799 0.74986 Alpha virt. eigenvalues -- 0.75601 0.76681 0.77009 0.78082 0.78251 Alpha virt. eigenvalues -- 0.78381 0.78695 0.78808 0.79709 0.79875 Alpha virt. eigenvalues -- 0.80400 0.80522 0.80764 0.81295 0.81744 Alpha virt. eigenvalues -- 0.82245 0.82802 0.82918 0.83363 0.83574 Alpha virt. eigenvalues -- 0.83777 0.84021 0.84087 0.84640 0.85082 Alpha virt. eigenvalues -- 0.85167 0.85721 0.85799 0.86215 0.86598 Alpha virt. eigenvalues -- 0.87133 0.87357 0.87584 0.87677 0.88216 Alpha virt. eigenvalues -- 0.88713 0.88819 0.89319 0.89521 0.89845 Alpha virt. eigenvalues -- 0.89943 0.90285 0.90689 0.90792 0.91425 Alpha virt. eigenvalues -- 0.91905 0.92184 0.92407 0.92583 0.93010 Alpha virt. eigenvalues -- 0.93438 0.93455 0.94115 0.95093 0.95478 Alpha virt. eigenvalues -- 0.95640 0.96587 0.96893 0.97419 0.97671 Alpha virt. eigenvalues -- 0.98218 0.99012 0.99226 0.99829 1.00096 Alpha virt. eigenvalues -- 1.00882 1.00969 1.01163 1.01299 1.01941 Alpha virt. eigenvalues -- 1.02878 1.02979 1.03196 1.03743 1.04113 Alpha virt. eigenvalues -- 1.04809 1.05237 1.05781 1.06042 1.06769 Alpha virt. eigenvalues -- 1.07112 1.07801 1.08026 1.08788 1.09110 Alpha virt. eigenvalues -- 1.09207 1.09618 1.10034 1.11264 1.11581 Alpha virt. eigenvalues -- 1.12427 1.12569 1.12893 1.13099 1.13717 Alpha virt. eigenvalues -- 1.14103 1.14422 1.14767 1.15791 1.16069 Alpha virt. eigenvalues -- 1.16566 1.17368 1.17784 1.18652 1.18837 Alpha virt. eigenvalues -- 1.19183 1.19928 1.20184 1.21094 1.21676 Alpha virt. eigenvalues -- 1.23300 1.23771 1.24111 1.25120 1.25190 Alpha virt. eigenvalues -- 1.25778 1.26178 1.27226 1.27942 1.29020 Alpha virt. eigenvalues -- 1.30366 1.31093 1.31659 1.32267 1.32842 Alpha virt. eigenvalues -- 1.33001 1.33347 1.34058 1.34613 1.35873 Alpha virt. eigenvalues -- 1.35902 1.36542 1.37235 1.37964 1.38686 Alpha virt. eigenvalues -- 1.39174 1.39439 1.40215 1.40435 1.40947 Alpha virt. eigenvalues -- 1.41637 1.42222 1.43022 1.43333 1.44372 Alpha virt. eigenvalues -- 1.45526 1.45687 1.46763 1.47209 1.48036 Alpha virt. eigenvalues -- 1.48522 1.49017 1.49566 1.49954 1.50347 Alpha virt. eigenvalues -- 1.51400 1.51703 1.52192 1.53395 1.53685 Alpha virt. eigenvalues -- 1.54441 1.54892 1.55139 1.55750 1.56666 Alpha virt. eigenvalues -- 1.56902 1.57778 1.58261 1.58975 1.59580 Alpha virt. eigenvalues -- 1.60358 1.61003 1.61234 1.61777 1.62659 Alpha virt. eigenvalues -- 1.62880 1.63733 1.64164 1.64927 1.65169 Alpha virt. eigenvalues -- 1.65816 1.66099 1.66862 1.67320 1.68113 Alpha virt. eigenvalues -- 1.68401 1.68560 1.69537 1.69905 1.70385 Alpha virt. eigenvalues -- 1.70580 1.70936 1.71393 1.71725 1.72044 Alpha virt. eigenvalues -- 1.72464 1.73169 1.73534 1.73822 1.74035 Alpha virt. eigenvalues -- 1.74972 1.75187 1.75669 1.76039 1.76320 Alpha virt. eigenvalues -- 1.76832 1.77035 1.77371 1.77520 1.78069 Alpha virt. eigenvalues -- 1.78451 1.78952 1.79232 1.79421 1.80166 Alpha virt. eigenvalues -- 1.80297 1.81017 1.81356 1.81838 1.82419 Alpha virt. eigenvalues -- 1.82957 1.83134 1.83720 1.84356 1.84670 Alpha virt. eigenvalues -- 1.84973 1.85212 1.85396 1.85992 1.86327 Alpha virt. eigenvalues -- 1.86943 1.87258 1.88128 1.88460 1.88832 Alpha virt. eigenvalues -- 1.89596 1.89698 1.90076 1.90846 1.92132 Alpha virt. eigenvalues -- 1.92307 1.92962 1.93325 1.93842 1.94366 Alpha virt. eigenvalues -- 1.94596 1.95261 1.95558 1.96041 1.96299 Alpha virt. eigenvalues -- 1.98037 1.98138 1.98270 1.98449 1.98903 Alpha virt. eigenvalues -- 1.99406 1.99866 2.00216 2.00509 2.00536 Alpha virt. eigenvalues -- 2.01479 2.02011 2.02963 2.03478 2.04462 Alpha virt. eigenvalues -- 2.04788 2.05044 2.05413 2.05715 2.05900 Alpha virt. eigenvalues -- 2.06611 2.07903 2.07942 2.08582 2.08864 Alpha virt. eigenvalues -- 2.09396 2.09708 2.10126 2.10515 2.11184 Alpha virt. eigenvalues -- 2.11330 2.11634 2.12232 2.12656 2.13203 Alpha virt. eigenvalues -- 2.13458 2.14269 2.14497 2.14770 2.15250 Alpha virt. eigenvalues -- 2.15437 2.16733 2.17094 2.17752 2.19366 Alpha virt. eigenvalues -- 2.19465 2.19919 2.20716 2.21333 2.22064 Alpha virt. eigenvalues -- 2.23043 2.24029 2.24850 2.24895 2.25398 Alpha virt. eigenvalues -- 2.25973 2.26341 2.27040 2.27551 2.28403 Alpha virt. eigenvalues -- 2.28777 2.28964 2.29328 2.30303 2.31423 Alpha virt. eigenvalues -- 2.32261 2.32741 2.33938 2.34446 2.35133 Alpha virt. eigenvalues -- 2.35470 2.35583 2.36359 2.37310 2.38499 Alpha virt. eigenvalues -- 2.39924 2.40482 2.41100 2.41606 2.41676 Alpha virt. eigenvalues -- 2.42555 2.42931 2.43690 2.44746 2.45608 Alpha virt. eigenvalues -- 2.46582 2.46647 2.47385 2.47767 2.48521 Alpha virt. eigenvalues -- 2.48740 2.49219 2.50176 2.50935 2.51288 Alpha virt. eigenvalues -- 2.52313 2.52701 2.53463 2.54134 2.54455 Alpha virt. eigenvalues -- 2.55146 2.55491 2.55669 2.56970 2.57267 Alpha virt. eigenvalues -- 2.58158 2.58976 2.59675 2.59829 2.60814 Alpha virt. eigenvalues -- 2.61756 2.61951 2.62615 2.63408 2.64392 Alpha virt. eigenvalues -- 2.64745 2.66248 2.66694 2.66903 2.68039 Alpha virt. eigenvalues -- 2.68358 2.69212 2.70454 2.70816 2.71648 Alpha virt. eigenvalues -- 2.72518 2.73565 2.74697 2.75471 2.76054 Alpha virt. eigenvalues -- 2.77052 2.77805 2.79007 2.79979 2.80502 Alpha virt. eigenvalues -- 2.80960 2.82109 2.82576 2.83172 2.83539 Alpha virt. eigenvalues -- 2.86109 2.87068 2.87490 2.88040 2.88462 Alpha virt. eigenvalues -- 2.89014 2.89434 2.90716 2.91742 2.92313 Alpha virt. eigenvalues -- 2.94411 2.94497 2.96313 2.97193 2.97590 Alpha virt. eigenvalues -- 2.98265 2.98908 2.99655 2.99854 3.00761 Alpha virt. eigenvalues -- 3.01778 3.04210 3.04712 3.06265 3.06808 Alpha virt. eigenvalues -- 3.08504 3.08971 3.10333 3.11034 3.11588 Alpha virt. eigenvalues -- 3.17726 3.19426 3.20181 3.26720 3.73984 Alpha virt. eigenvalues -- 3.74714 3.75891 3.79989 3.84020 3.89140 Alpha virt. eigenvalues -- 3.92975 3.93366 3.94466 3.97072 3.97897 Alpha virt. eigenvalues -- 4.02165 4.02944 4.03852 4.07774 4.08993 Alpha virt. eigenvalues -- 4.12709 4.13991 4.18634 4.20151 4.23365 Alpha virt. eigenvalues -- 4.24413 4.25026 4.25345 4.28539 4.31824 Alpha virt. eigenvalues -- 4.32115 4.32654 4.34848 4.36573 4.37451 Alpha virt. eigenvalues -- 4.38408 4.39219 4.40553 4.42327 4.46651 Alpha virt. eigenvalues -- 4.48972 4.49485 4.52102 4.53016 4.56006 Alpha virt. eigenvalues -- 4.58109 4.60010 4.68111 4.69040 4.70542 Alpha virt. eigenvalues -- 4.72227 4.74935 4.77346 4.85790 4.90893 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.320551 2 C 0.394099 3 C 0.052442 4 C 0.100001 5 C -0.219230 6 H 0.141658 7 H 0.153826 8 H 0.172034 9 H 0.159218 10 O -0.532737 11 O -0.557192 12 O -0.654726 13 H 0.438114 14 O -0.633867 15 H 0.394073 16 C 0.555852 17 O -0.442950 18 O -0.439760 19 C -0.234823 20 H 0.169197 21 H 0.149655 22 H 0.208529 23 C 0.009542 24 C 0.353976 25 C 0.050741 26 C 0.092220 27 C 0.105521 28 H 0.189913 29 H 0.157861 30 H 0.178063 31 H 0.204824 32 H 0.176975 33 O -0.503252 34 O -0.560697 35 O -0.636006 36 H 0.414968 37 O -0.656846 38 H 0.425107 39 C 0.649322 40 O -0.433691 41 O -0.487751 42 C -0.224012 43 H 0.173865 44 H 0.174470 45 H 0.178256 46 C 0.005759 47 C 0.358531 48 C 0.053591 49 C 0.125767 50 C 0.121313 51 H 0.204846 52 H 0.162055 53 H 0.162004 54 H 0.177004 55 H 0.163900 56 O -0.526270 57 O -0.517966 58 O -0.644654 59 H 0.427275 60 O -0.662102 61 H 0.418041 62 C 0.639170 63 O -0.448614 64 O -0.482913 65 C -0.225071 66 H 0.181586 67 H 0.178862 68 H 0.174231 69 C -0.007952 70 C 0.321253 71 C 0.108224 72 C 0.099253 73 C 0.078611 74 H 0.196072 75 H 0.141583 76 H 0.157261 77 H 0.163031 78 H 0.151135 79 O -0.533711 80 O -0.611415 81 H 0.429567 82 O -0.665408 83 H 0.415719 84 O -0.666616 85 H 0.437985 86 C 0.613364 87 O -0.572370 88 O -0.472128 89 H 0.442862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320551 2 C 0.553317 3 C 0.194100 4 C 0.253827 5 C -0.047196 10 O -0.532737 11 O -0.557192 12 O -0.216612 14 O -0.239794 16 C 0.555852 17 O -0.442950 18 O -0.439760 19 C 0.292557 23 C 0.199455 24 C 0.530951 25 C 0.208602 26 C 0.270283 27 C 0.310345 33 O -0.503252 34 O -0.560697 35 O -0.221039 37 O -0.231738 39 C 0.649322 40 O -0.433691 41 O -0.487751 42 C 0.302579 46 C 0.210605 47 C 0.522432 48 C 0.215646 49 C 0.287771 50 C 0.298317 56 O -0.526270 57 O -0.517966 58 O -0.217379 60 O -0.244061 62 C 0.639170 63 O -0.448614 64 O -0.482913 65 C 0.309607 69 C 0.188120 70 C 0.472388 71 C 0.249807 72 C 0.256514 73 C 0.241643 79 O -0.533711 80 O -0.181848 82 O -0.249689 84 O -0.228630 86 C 0.613364 87 O -0.129508 88 O -0.472128 APT charges: 1 1 C 0.425090 2 C 0.920311 3 C 0.324184 4 C 0.532977 5 C -0.250744 6 H -0.041459 7 H -0.076661 8 H 0.054176 9 H -0.055911 10 O -0.849506 11 O -0.882425 12 O -0.670886 13 H 0.401077 14 O -0.609404 15 H 0.257205 16 C 1.240111 17 O -0.829920 18 O -0.752707 19 C 0.478818 20 H -0.023855 21 H -0.025156 22 H 0.033980 23 C 0.354361 24 C 0.980731 25 C 0.367836 26 C 0.373401 27 C 0.433037 28 H 0.005482 29 H -0.060476 30 H -0.022425 31 H 0.031660 32 H -0.032012 33 O -0.824934 34 O -0.959926 35 O -0.595231 36 H 0.280071 37 O -0.667856 38 H 0.314529 39 C 1.111528 40 O -0.829998 41 O -0.737054 42 C 0.486828 43 H -0.021021 44 H 0.001728 45 H -0.012587 46 C 0.327529 47 C 0.931047 48 C 0.394404 49 C 0.379450 50 C 0.467130 51 H 0.007124 52 H -0.051977 53 H -0.049676 54 H -0.014338 55 H -0.039238 56 O -0.834624 57 O -0.902906 58 O -0.609036 59 H 0.309674 60 O -0.614186 61 H 0.310749 62 C 1.080505 63 O -0.840707 64 O -0.709001 65 C 0.482947 66 H -0.012763 67 H -0.015037 68 H 0.002232 69 C 0.310592 70 C 0.886256 71 C 0.359402 72 C 0.388237 73 C 0.466348 74 H -0.018270 75 H -0.066250 76 H -0.030426 77 H -0.043077 78 H -0.044326 79 O -0.785843 80 O -0.672660 81 H 0.338223 82 O -0.622999 83 H 0.288695 84 O -0.677624 85 H 0.376306 86 C 1.028322 87 O -0.715737 88 O -0.724691 89 H 0.383256 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.425090 2 C 0.864400 3 C 0.282725 4 C 0.456317 5 C -0.196568 10 O -0.849506 11 O -0.882425 12 O -0.269810 14 O -0.352199 16 C 1.240111 17 O -0.829920 18 O -0.752707 19 C 0.463788 23 C 0.359843 24 C 0.948719 25 C 0.307360 26 C 0.350976 27 C 0.464696 33 O -0.824934 34 O -0.959926 35 O -0.315161 37 O -0.353327 39 C 1.111528 40 O -0.829998 41 O -0.737054 42 C 0.454948 46 C 0.334653 47 C 0.891809 48 C 0.342426 49 C 0.329774 50 C 0.452792 56 O -0.834624 57 O -0.902906 58 O -0.299362 60 O -0.303437 62 C 1.080505 63 O -0.840707 64 O -0.709001 65 C 0.457379 69 C 0.292322 70 C 0.841930 71 C 0.293151 72 C 0.357811 73 C 0.423271 79 O -0.785843 80 O -0.334437 82 O -0.334304 84 O -0.301318 86 C 1.028322 87 O -0.332482 88 O -0.724691 Electronic spatial extent (au): = 48749.1541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1425 Y= 1.4541 Z= -1.5001 Tot= 4.6396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -305.1201 YY= -284.5520 ZZ= -311.5333 XY= 28.6027 XZ= 55.2397 YZ= 4.8529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7183 YY= 15.8498 ZZ= -11.1315 XY= 28.6027 XZ= 55.2397 YZ= 4.8529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 180.0783 YYY= 17.4262 ZZZ= -4.6256 XYY= 14.1043 XXY= -32.9979 XXZ= -146.3033 XZZ= 115.2172 YZZ= -18.7414 YYZ= 50.5789 XYZ= -28.8089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50597.7842 YYYY= -6136.4700 ZZZZ= -3206.2527 XXXY= 1224.5596 XXXZ= 4170.2256 YYYX= 1458.7254 YYYZ= -64.8554 ZZZX= 810.6714 ZZZY= -174.3367 XXYY= -9490.6936 XXZZ= -10357.1379 YYZZ= -1505.4921 XXYZ= -202.1044 YYXZ= 477.0652 ZZXY= 301.3454 N-N= 7.737132944283D+03 E-N=-2.216643223233D+04 KE= 2.832478063382D+03 Exact polarizability: 420.055 -6.416 333.183 -2.122 2.585 292.029 Approx polarizability: 508.126 -9.425 469.767 -3.989 -10.887 490.589 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 15:24:45 2014, MaxMem= 1048576000 cpu: 9.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 15:24:46 2014, MaxMem= 1048576000 cpu: 6.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 15:24:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 29 15:38:38 2014, MaxMem= 1048576000 cpu: 6639.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.62980204D+00 5.72088693D-01-5.90196505D-01 Polarizability= 4.20055146D+02-6.41588025D+00 3.33182845D+02 -2.12221095D+00 2.58520301D+00 2.92028720D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.0921 -0.0016 0.0003 0.0015 1.0552 3.1390 Low frequencies --- 8.4423 10.9612 14.8034 Diagonal vibrational polarizability: 932.1545852 757.1371728 317.3052377 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 -- 7.8736 10.6831 14.7395 Red. masses -- 8.3618 7.8351 7.5784 Frc consts -- 0.0003 0.0005 0.0010 IR Inten -- 1.7514 0.8003 1.7938 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 0.04 0.01 0.06 0.01 0.08 0.04 2 6 -0.01 0.00 0.02 -0.01 -0.04 0.01 -0.02 0.03 0.01 3 6 -0.03 -0.01 0.05 -0.03 -0.05 -0.01 0.01 0.04 0.01 4 6 -0.03 -0.03 0.08 -0.03 -0.06 0.04 0.01 0.08 0.04 5 6 0.01 -0.05 0.08 0.02 -0.01 0.07 0.01 0.10 0.05 6 1 -0.05 0.01 0.05 -0.06 -0.09 -0.02 -0.01 0.03 0.00 7 1 -0.04 -0.03 0.10 -0.03 -0.06 0.01 0.03 0.09 0.03 8 1 0.01 -0.07 0.10 0.03 0.00 0.09 0.03 0.13 0.07 9 1 -0.01 0.00 0.02 -0.02 -0.06 0.05 -0.05 0.03 0.01 10 8 0.03 -0.03 0.02 0.03 0.00 0.03 -0.01 0.04 0.01 11 8 -0.01 0.02 -0.01 -0.01 -0.03 -0.02 -0.02 -0.01 -0.01 12 8 -0.03 -0.01 0.06 -0.01 -0.02 -0.06 0.05 0.03 -0.01 13 1 -0.04 0.00 0.05 -0.02 -0.03 -0.09 0.05 0.01 -0.02 14 8 -0.04 -0.02 0.08 -0.05 -0.10 0.08 -0.03 0.08 0.05 15 1 -0.03 -0.03 0.09 -0.04 -0.10 0.11 -0.04 0.11 0.07 16 6 0.06 -0.08 0.05 0.08 0.06 0.09 0.02 0.10 0.05 17 8 0.09 -0.07 0.02 0.10 0.07 0.11 0.00 0.09 0.05 18 8 0.07 -0.10 0.07 0.10 0.08 0.10 0.05 0.13 0.06 19 6 0.08 -0.05 -0.01 0.08 0.05 0.13 -0.05 0.06 0.04 20 1 0.11 -0.06 -0.02 0.10 0.06 0.16 -0.07 0.07 0.05 21 1 0.07 -0.05 0.00 0.05 0.01 0.15 -0.07 0.07 0.06 22 1 0.08 -0.03 -0.02 0.07 0.04 0.09 -0.05 0.03 0.01 23 6 0.02 0.03 -0.05 0.01 0.01 -0.04 -0.03 -0.06 -0.04 24 6 -0.01 0.06 -0.03 0.00 0.01 -0.09 0.01 -0.08 -0.02 25 6 -0.01 0.03 -0.01 0.00 0.03 -0.11 0.02 -0.08 -0.01 26 6 -0.01 0.02 0.01 0.00 0.01 -0.09 0.02 -0.04 -0.02 27 6 0.01 0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.03 -0.02 28 1 0.03 0.02 -0.06 0.02 0.03 -0.05 -0.03 -0.08 -0.04 29 1 -0.02 0.03 0.01 -0.01 0.03 -0.13 0.05 -0.08 0.00 30 1 -0.01 -0.01 0.02 0.00 0.03 -0.10 0.03 -0.04 -0.02 31 1 0.03 -0.01 -0.01 0.03 0.03 -0.03 0.00 -0.03 -0.02 32 1 -0.03 0.08 -0.02 -0.01 -0.01 -0.11 0.02 -0.08 -0.01 33 8 0.00 0.06 -0.05 0.00 0.00 -0.07 -0.01 -0.07 -0.03 34 8 0.00 0.06 -0.05 0.00 0.03 -0.09 0.00 -0.11 -0.02 35 8 0.01 0.01 -0.02 0.01 0.06 -0.09 0.01 -0.10 -0.02 36 1 0.01 0.02 -0.03 0.01 0.06 -0.11 0.01 -0.12 -0.02 37 8 -0.04 0.04 0.02 -0.02 -0.03 -0.10 0.04 -0.04 -0.02 38 1 -0.03 0.05 0.01 -0.02 -0.04 -0.08 0.02 -0.03 -0.02 39 6 0.03 0.04 -0.07 0.01 0.00 -0.01 -0.06 -0.04 -0.05 40 8 0.02 0.07 -0.09 -0.01 -0.01 -0.02 -0.08 -0.04 -0.07 41 8 0.05 0.01 -0.08 0.03 0.00 0.02 -0.07 -0.03 -0.06 42 6 0.03 0.07 -0.11 -0.01 -0.02 0.00 -0.12 -0.02 -0.08 43 1 0.03 0.06 -0.10 -0.02 -0.03 0.03 -0.12 0.00 -0.07 44 1 0.02 0.10 -0.13 -0.04 -0.03 -0.01 -0.13 -0.02 -0.09 45 1 0.05 0.06 -0.13 0.01 -0.01 0.01 -0.13 -0.04 -0.10 46 6 0.00 0.05 -0.05 0.00 0.01 -0.04 0.00 -0.05 -0.01 47 6 -0.04 0.02 -0.06 -0.03 -0.01 -0.03 0.03 -0.05 -0.04 48 6 -0.02 0.06 -0.10 -0.02 0.01 -0.06 0.06 -0.05 -0.07 49 6 -0.02 0.06 -0.11 -0.01 0.02 -0.09 0.05 -0.08 -0.06 50 6 -0.01 0.07 -0.07 0.00 0.02 -0.07 0.01 -0.07 -0.03 51 1 0.00 0.06 -0.05 0.02 0.00 -0.02 0.01 -0.01 -0.02 52 1 -0.03 0.05 -0.14 -0.03 0.01 -0.06 0.08 -0.06 -0.10 53 1 -0.01 0.08 -0.13 0.00 0.03 -0.10 0.06 -0.08 -0.07 54 1 -0.01 0.10 -0.07 0.03 0.03 -0.08 0.01 -0.06 -0.03 55 1 -0.09 0.01 -0.07 -0.05 -0.02 -0.04 0.02 -0.07 -0.05 56 8 -0.02 0.03 -0.06 -0.03 -0.01 -0.03 0.01 -0.06 -0.02 57 8 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.04 -0.03 -0.02 58 8 0.00 0.11 -0.09 0.02 0.01 -0.05 0.07 0.01 -0.06 59 1 0.02 0.14 -0.08 0.01 -0.02 -0.03 0.09 0.06 -0.06 60 8 -0.04 0.03 -0.13 -0.05 0.01 -0.10 0.05 -0.12 -0.07 61 1 -0.01 0.04 -0.10 -0.01 0.03 -0.09 0.01 -0.14 -0.06 62 6 0.01 0.05 -0.03 0.02 0.01 -0.04 -0.04 -0.05 0.02 63 8 0.01 0.03 -0.01 -0.01 0.00 -0.01 -0.08 -0.05 0.06 64 8 0.02 0.07 -0.02 0.04 0.01 -0.06 -0.05 -0.05 0.03 65 6 0.02 0.02 0.02 0.00 0.00 -0.01 -0.12 -0.05 0.10 66 1 0.04 0.04 0.03 0.04 -0.01 0.00 -0.11 -0.02 0.12 67 1 0.02 0.03 0.02 0.00 0.01 -0.04 -0.14 -0.09 0.09 68 1 0.02 0.00 0.03 -0.02 -0.01 0.01 -0.14 -0.06 0.12 69 6 -0.03 -0.03 0.12 -0.04 -0.03 0.00 0.07 0.07 0.04 70 6 0.00 -0.08 0.01 0.02 0.02 0.13 -0.02 0.07 0.00 71 6 -0.02 -0.02 -0.03 -0.01 -0.03 0.14 -0.06 0.06 -0.01 72 6 -0.06 0.03 0.00 -0.05 -0.08 0.08 -0.03 0.05 0.00 73 6 -0.06 0.02 0.04 -0.04 -0.05 0.01 0.03 0.03 0.01 74 1 -0.06 0.03 0.19 -0.06 -0.08 -0.03 0.09 0.13 0.07 75 1 0.00 -0.03 -0.08 0.00 -0.01 0.14 -0.08 0.02 -0.02 76 1 -0.07 0.04 0.02 -0.07 -0.12 0.11 -0.02 0.09 0.00 77 1 -0.10 0.05 0.05 -0.07 -0.09 -0.03 0.04 0.03 0.01 78 1 0.01 -0.11 0.01 0.04 0.06 0.09 0.00 0.03 0.00 79 8 -0.02 -0.06 0.08 -0.01 -0.01 0.08 0.03 0.10 0.02 80 8 0.02 -0.12 0.00 0.05 0.04 0.19 -0.05 0.10 0.00 81 1 0.01 -0.10 -0.02 0.03 0.01 0.23 -0.07 0.12 -0.01 82 8 -0.02 -0.01 -0.06 -0.02 -0.06 0.22 -0.10 0.10 -0.02 83 1 -0.03 0.02 -0.08 -0.04 -0.10 0.22 -0.12 0.08 -0.02 84 8 -0.06 0.08 -0.04 -0.08 -0.12 0.08 -0.05 0.03 -0.01 85 1 -0.05 0.06 -0.06 -0.05 -0.08 0.06 -0.05 -0.01 -0.01 86 6 0.00 -0.12 0.19 -0.02 0.05 -0.08 0.13 0.01 0.07 87 8 0.01 -0.18 0.19 0.02 0.10 -0.04 0.12 0.03 0.07 88 8 0.02 -0.13 0.24 -0.04 0.07 -0.16 0.19 -0.05 0.10 89 1 0.00 -0.16 0.15 0.02 0.08 0.02 0.08 0.07 0.05 4 5 6 A A A Frequencies -- 15.6335 21.8429 29.1634 Red. masses -- 6.0269 7.0518 7.3020 Frc consts -- 0.0009 0.0020 0.0037 IR Inten -- 0.3176 0.2095 0.4650 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.04 -0.01 -0.02 0.05 -0.01 0.00 2 6 -0.01 0.04 0.01 0.01 0.03 0.03 0.03 0.03 -0.01 3 6 0.00 0.05 0.06 0.03 0.05 0.06 0.02 0.03 0.02 4 6 0.00 0.07 0.08 0.02 0.06 0.01 0.03 0.03 0.04 5 6 0.01 0.02 0.06 -0.02 0.01 -0.02 0.04 0.00 0.03 6 1 -0.02 0.09 0.06 0.06 0.08 0.07 0.01 0.05 0.02 7 1 0.01 0.07 0.12 0.03 0.06 0.04 0.02 0.03 0.06 8 1 0.01 0.02 0.08 -0.03 0.00 -0.05 0.05 0.00 0.05 9 1 -0.02 0.06 -0.01 0.01 0.06 0.00 0.03 0.04 -0.03 10 8 0.00 -0.01 0.00 -0.02 0.01 0.02 0.05 -0.01 -0.02 11 8 -0.01 0.03 0.00 0.01 0.01 0.05 0.03 0.04 -0.02 12 8 0.02 0.03 0.09 0.02 0.03 0.10 0.03 0.02 0.03 13 1 0.01 0.03 0.08 0.01 0.05 0.10 0.02 0.04 0.01 14 8 -0.02 0.11 0.06 0.05 0.11 -0.03 0.01 0.04 0.03 15 1 -0.03 0.11 0.06 0.04 0.11 -0.07 0.02 0.04 0.04 16 6 0.02 -0.05 0.01 -0.09 -0.05 -0.05 0.07 -0.04 -0.01 17 8 0.01 -0.08 -0.04 -0.12 -0.07 -0.07 0.06 -0.06 -0.05 18 8 0.03 -0.07 0.04 -0.11 -0.07 -0.06 0.09 -0.05 0.02 19 6 -0.01 -0.05 -0.08 -0.08 -0.04 -0.08 0.05 -0.04 -0.08 20 1 -0.01 -0.07 -0.11 -0.11 -0.06 -0.12 0.05 -0.05 -0.11 21 1 -0.02 -0.01 -0.08 -0.05 0.00 -0.10 0.03 -0.01 -0.07 22 1 -0.01 -0.05 -0.08 -0.07 -0.03 -0.03 0.04 -0.04 -0.09 23 6 -0.01 -0.01 -0.03 -0.01 0.00 0.07 0.04 0.05 -0.02 24 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.04 -0.03 25 6 0.01 -0.03 0.02 0.03 0.00 0.00 0.03 0.05 -0.04 26 6 0.01 -0.01 0.03 0.02 0.01 0.04 0.03 0.05 -0.03 27 6 0.00 0.00 0.00 0.00 0.01 0.06 0.03 0.04 -0.02 28 1 -0.01 -0.04 -0.04 0.01 0.04 0.07 0.04 0.07 -0.02 29 1 0.02 -0.03 0.04 0.03 0.00 -0.02 0.03 0.06 -0.06 30 1 0.02 -0.02 0.04 0.04 0.02 0.06 0.04 0.05 -0.03 31 1 0.00 -0.02 -0.01 -0.01 0.03 0.06 0.03 0.05 -0.02 32 1 0.01 0.00 0.01 -0.04 -0.03 -0.04 0.04 0.03 -0.04 33 8 -0.01 0.00 -0.02 -0.02 -0.03 0.04 0.03 0.04 -0.03 34 8 0.00 -0.04 0.00 0.02 0.01 -0.05 0.02 0.03 -0.02 35 8 0.02 -0.06 0.01 0.07 0.02 0.00 0.04 0.08 -0.03 36 1 0.02 -0.05 0.01 0.07 0.02 -0.03 0.04 0.08 -0.04 37 8 0.01 0.02 0.04 -0.01 0.01 0.05 0.02 0.04 -0.03 38 1 -0.01 0.04 0.03 -0.05 0.01 0.06 0.01 0.04 -0.03 39 6 -0.03 0.01 -0.07 -0.01 -0.01 0.13 0.06 0.03 0.01 40 8 -0.04 0.03 -0.09 0.01 -0.07 0.16 0.11 0.00 0.05 41 8 -0.03 -0.01 -0.09 -0.02 0.02 0.15 0.04 0.05 -0.01 42 6 -0.06 0.05 -0.13 0.02 -0.10 0.23 0.16 -0.02 0.09 43 1 -0.06 0.07 -0.13 0.02 -0.12 0.23 0.17 -0.05 0.04 44 1 -0.06 0.07 -0.13 0.03 -0.15 0.25 0.20 -0.05 0.12 45 1 -0.06 0.02 -0.15 0.02 -0.06 0.28 0.13 0.01 0.13 46 6 -0.01 -0.04 -0.04 0.01 0.01 -0.09 0.02 -0.05 0.00 47 6 0.00 0.02 0.05 0.00 0.00 -0.09 -0.03 -0.06 0.04 48 6 0.01 -0.04 0.09 0.01 0.02 -0.12 -0.06 -0.05 0.06 49 6 0.00 -0.05 0.06 0.01 0.01 -0.12 -0.04 -0.01 0.04 50 6 -0.01 -0.06 0.00 0.00 0.02 -0.08 0.01 -0.02 0.00 51 1 -0.01 -0.09 -0.03 0.00 0.01 -0.09 0.02 -0.08 0.01 52 1 0.01 -0.02 0.15 0.02 0.01 -0.15 -0.09 -0.05 0.08 53 1 0.01 -0.08 0.07 0.01 0.02 -0.13 -0.05 -0.01 0.05 54 1 -0.03 -0.10 0.00 -0.01 0.05 -0.08 0.02 -0.04 0.00 55 1 0.01 0.06 0.07 -0.04 -0.01 -0.10 -0.03 -0.04 0.04 56 8 -0.01 0.02 -0.01 0.00 0.00 -0.09 -0.01 -0.05 0.02 57 8 0.00 0.01 0.05 0.01 -0.01 -0.06 -0.04 -0.09 0.02 58 8 0.01 -0.12 0.09 0.03 0.06 -0.12 -0.06 -0.10 0.05 59 1 0.00 -0.14 0.11 0.04 0.08 -0.11 -0.05 -0.09 0.06 60 8 0.00 0.00 0.06 0.00 -0.02 -0.13 -0.06 0.03 0.04 61 1 -0.02 0.00 0.03 0.03 -0.02 -0.09 -0.01 0.06 0.03 62 6 -0.01 -0.04 -0.13 0.01 0.01 -0.08 0.04 -0.05 -0.02 63 8 0.03 0.02 -0.19 0.01 0.01 -0.08 -0.04 -0.05 0.05 64 8 -0.03 -0.08 -0.15 0.01 0.02 -0.07 0.12 -0.05 -0.10 65 6 0.03 0.02 -0.28 0.02 0.00 -0.07 -0.04 -0.04 0.03 66 1 0.00 -0.04 -0.32 0.02 0.01 -0.07 0.06 -0.06 0.06 67 1 0.04 0.04 -0.27 0.02 0.01 -0.07 -0.06 -0.03 -0.08 68 1 0.06 0.07 -0.32 0.02 0.00 -0.08 -0.12 -0.04 0.10 69 6 0.00 0.01 0.04 0.01 0.00 0.02 -0.01 0.03 -0.02 70 6 0.02 0.02 0.05 0.02 0.01 0.05 -0.17 0.05 -0.03 71 6 0.01 0.02 0.04 -0.02 0.00 0.04 -0.15 0.01 0.01 72 6 0.00 0.02 0.04 -0.05 -0.02 0.01 -0.07 -0.03 0.01 73 6 0.00 0.02 0.04 -0.02 -0.02 -0.02 -0.02 -0.04 0.01 74 1 -0.01 -0.01 0.02 -0.01 0.01 0.04 0.05 0.07 -0.03 75 1 0.02 0.02 0.03 -0.01 -0.01 0.01 -0.18 -0.02 0.05 76 1 -0.01 0.02 0.05 -0.06 -0.02 0.03 -0.04 0.00 -0.02 77 1 0.01 0.02 0.05 -0.05 -0.03 -0.04 0.02 -0.06 0.01 78 1 0.03 0.02 0.04 0.05 0.02 0.02 -0.19 0.02 0.00 79 8 0.01 0.01 0.06 0.02 0.01 0.05 -0.08 0.08 -0.07 80 8 0.04 0.01 0.07 0.04 0.03 0.09 -0.24 0.10 -0.07 81 1 0.03 0.01 0.07 0.02 0.02 0.11 -0.23 0.11 -0.08 82 8 0.01 0.02 0.05 -0.04 0.00 0.08 -0.17 0.03 -0.01 83 1 0.00 0.02 0.05 -0.07 -0.02 0.07 -0.15 0.01 0.01 84 8 -0.02 0.02 0.02 -0.07 -0.03 -0.01 -0.07 -0.08 0.05 85 1 -0.01 0.03 0.00 -0.05 -0.02 -0.03 -0.08 -0.07 0.07 86 6 0.00 0.04 0.01 0.06 -0.01 0.01 0.01 -0.01 0.01 87 8 0.02 0.04 0.03 0.09 0.01 0.03 -0.05 0.04 -0.03 88 8 -0.02 0.06 -0.02 0.08 -0.03 -0.01 0.07 -0.08 0.06 89 1 0.03 0.03 0.05 0.07 0.02 0.05 -0.09 0.09 -0.07 7 8 9 A A A Frequencies -- 32.4668 33.7093 38.0773 Red. masses -- 5.6056 5.3412 5.2176 Frc consts -- 0.0035 0.0036 0.0045 IR Inten -- 0.3118 0.7971 1.1867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.04 0.01 0.01 0.00 0.02 2 6 0.02 -0.02 0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 3 6 0.01 -0.03 -0.03 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 4 6 0.01 -0.06 -0.07 -0.02 0.01 0.00 -0.02 0.00 0.03 5 6 -0.01 -0.04 -0.07 0.00 0.04 0.02 0.00 0.02 0.04 6 1 0.05 -0.04 -0.02 -0.02 0.00 -0.02 -0.05 -0.02 -0.02 7 1 -0.01 -0.07 -0.10 -0.01 0.01 -0.02 -0.01 0.01 0.03 8 1 -0.03 -0.05 -0.10 0.01 0.07 0.03 0.02 0.04 0.07 9 1 0.04 -0.04 0.03 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 10 8 0.00 0.02 0.02 -0.01 0.01 -0.01 -0.01 -0.03 -0.02 11 8 0.02 0.00 0.03 -0.02 0.00 -0.02 -0.02 -0.01 -0.02 12 8 -0.03 -0.02 -0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.03 13 1 -0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.07 14 8 0.06 -0.09 -0.08 -0.03 -0.01 0.02 -0.05 -0.01 0.05 15 1 0.06 -0.10 -0.10 -0.03 -0.01 0.03 -0.05 0.01 0.07 16 6 -0.04 0.04 -0.01 0.03 0.07 0.03 0.03 -0.01 0.02 17 8 0.02 0.10 0.07 -0.01 0.04 0.01 -0.04 -0.08 -0.06 18 8 -0.11 0.02 -0.08 0.09 0.12 0.06 0.12 0.03 0.08 19 6 0.09 0.07 0.14 -0.10 0.01 -0.03 -0.14 -0.07 -0.13 20 1 0.12 0.10 0.20 -0.12 0.02 -0.02 -0.18 -0.10 -0.18 21 1 0.13 -0.01 0.13 -0.16 0.04 0.01 -0.17 0.01 -0.11 22 1 0.09 0.11 0.16 -0.10 -0.03 -0.09 -0.13 -0.13 -0.15 23 6 0.02 -0.01 0.03 -0.01 -0.02 -0.04 -0.02 0.00 0.00 24 6 0.00 0.02 0.07 -0.02 0.00 0.04 -0.01 -0.01 -0.03 25 6 0.00 -0.02 0.09 -0.03 -0.05 0.07 -0.01 0.02 -0.06 26 6 0.00 -0.02 0.08 -0.03 -0.04 0.05 -0.01 0.01 -0.07 27 6 0.01 -0.02 0.05 -0.02 -0.04 -0.01 -0.02 0.02 -0.03 28 1 0.02 -0.03 0.02 -0.01 -0.03 -0.04 -0.03 0.02 0.00 29 1 -0.01 -0.02 0.13 -0.04 -0.04 0.12 -0.01 0.02 -0.09 30 1 -0.01 -0.04 0.09 -0.04 -0.06 0.05 -0.01 0.04 -0.09 31 1 0.01 -0.05 0.04 -0.02 -0.08 -0.02 -0.02 0.04 -0.02 32 1 -0.02 0.05 0.08 -0.02 0.04 0.07 0.01 -0.04 -0.04 33 8 0.01 0.02 0.04 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 34 8 0.01 0.01 0.04 -0.02 -0.02 0.03 -0.02 0.00 0.00 35 8 0.00 -0.06 0.08 -0.04 -0.10 0.05 -0.03 0.06 -0.05 36 1 0.00 -0.05 0.09 -0.04 -0.09 0.06 -0.03 0.05 -0.04 37 8 0.01 0.01 0.10 0.00 0.00 0.06 -0.01 -0.02 -0.09 38 1 0.04 0.02 0.08 0.01 0.02 0.04 -0.01 -0.04 -0.07 39 6 0.02 0.01 -0.01 0.03 -0.02 -0.06 -0.03 0.00 0.02 40 8 -0.01 0.05 -0.04 0.22 -0.07 0.06 -0.07 -0.01 0.01 41 8 0.03 -0.02 -0.02 -0.08 0.00 -0.17 -0.01 0.01 0.05 42 6 -0.02 0.07 -0.09 0.32 -0.10 0.06 -0.09 -0.02 0.03 43 1 -0.03 0.08 -0.07 0.36 -0.12 -0.12 -0.09 -0.01 0.07 44 1 -0.04 0.11 -0.11 0.48 -0.13 0.17 -0.12 -0.03 0.01 45 1 0.00 0.04 -0.13 0.20 -0.06 0.14 -0.07 -0.01 0.03 46 6 0.00 -0.01 -0.01 -0.03 0.01 0.00 0.01 0.00 0.05 47 6 -0.02 -0.03 -0.02 -0.01 0.01 -0.02 0.00 -0.02 0.02 48 6 -0.02 0.00 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 49 6 -0.02 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.00 50 6 -0.01 0.02 0.01 -0.03 0.00 0.00 0.01 0.01 0.02 51 1 -0.02 -0.03 -0.02 -0.03 0.01 -0.01 0.02 0.01 0.05 52 1 -0.03 -0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 -0.02 53 1 -0.03 0.03 -0.03 0.00 0.00 -0.03 0.00 0.02 -0.01 54 1 -0.03 0.04 0.02 -0.04 0.02 0.01 0.03 0.02 0.01 55 1 -0.03 -0.03 -0.03 -0.02 0.00 -0.02 0.00 -0.04 0.01 56 8 0.00 -0.02 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.05 57 8 -0.02 -0.04 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 58 8 -0.03 0.02 -0.03 0.00 0.03 -0.02 0.01 0.03 0.00 59 1 -0.02 0.04 -0.04 0.00 0.03 -0.03 0.01 0.03 0.00 60 8 -0.02 -0.01 -0.03 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 61 1 0.01 -0.01 0.00 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 62 6 0.04 -0.01 -0.02 -0.03 0.01 0.00 0.05 0.00 0.08 63 8 0.14 -0.02 -0.10 0.03 0.01 -0.05 0.20 -0.04 -0.03 64 8 0.00 0.01 0.03 -0.07 0.01 0.04 -0.02 0.04 0.18 65 6 0.22 -0.02 -0.13 0.04 0.01 -0.05 0.29 -0.04 -0.03 66 1 0.14 -0.06 -0.17 -0.02 0.00 -0.08 0.17 -0.06 -0.08 67 1 0.26 0.03 -0.05 0.06 0.01 0.01 0.35 0.01 0.12 68 1 0.30 -0.03 -0.21 0.10 0.00 -0.10 0.43 -0.08 -0.14 69 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.01 0.02 0.00 70 6 -0.07 0.04 0.00 0.01 0.00 0.01 -0.02 0.02 -0.01 71 6 -0.08 0.00 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 72 6 -0.05 -0.02 0.01 -0.01 0.01 0.00 0.00 0.02 0.00 73 6 -0.02 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.01 74 1 0.02 0.05 0.00 -0.03 -0.01 0.00 0.02 0.03 0.00 75 1 -0.09 -0.01 0.03 0.01 0.00 -0.01 -0.02 0.01 0.00 76 1 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.01 0.02 -0.01 77 1 -0.01 -0.04 -0.02 -0.02 0.01 -0.01 0.01 0.01 0.01 78 1 -0.07 0.03 0.01 0.02 0.00 0.00 -0.02 0.01 0.00 79 8 -0.03 0.05 -0.02 0.00 -0.01 0.01 -0.01 0.03 -0.01 80 8 -0.10 0.07 0.00 0.02 -0.01 0.02 -0.03 0.03 -0.02 81 1 -0.10 0.07 0.01 0.02 -0.01 0.02 -0.03 0.03 -0.02 82 8 -0.10 0.02 0.03 0.00 0.00 0.01 -0.02 0.03 -0.02 83 1 -0.09 -0.01 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 84 8 -0.05 -0.05 0.03 -0.01 0.01 -0.01 0.01 0.01 0.01 85 1 -0.05 -0.04 0.03 -0.01 0.01 -0.02 0.00 0.00 0.02 86 6 0.04 -0.01 0.01 -0.02 0.01 0.00 0.01 0.01 0.01 87 8 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.00 88 8 0.08 -0.06 0.03 -0.03 0.02 -0.01 0.02 0.00 0.02 89 1 -0.02 0.06 -0.02 0.00 -0.01 0.01 -0.01 0.02 -0.01 10 11 12 A A A Frequencies -- 43.9610 48.0961 53.3237 Red. masses -- 5.7220 7.2485 8.3826 Frc consts -- 0.0065 0.0099 0.0140 IR Inten -- 4.6870 3.1183 0.7369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.03 0.00 2 6 -0.03 0.03 0.00 0.02 -0.01 0.00 -0.04 0.01 -0.02 3 6 -0.02 0.05 0.03 0.00 -0.02 -0.02 -0.09 -0.01 -0.03 4 6 -0.02 0.07 0.05 0.00 -0.06 -0.04 -0.08 -0.05 0.00 5 6 -0.02 0.01 0.02 0.00 -0.03 -0.02 -0.05 -0.05 0.01 6 1 -0.04 0.07 0.03 0.01 -0.03 -0.02 -0.12 -0.02 -0.04 7 1 0.00 0.08 0.12 -0.03 -0.07 -0.07 -0.11 -0.06 0.01 8 1 -0.02 -0.02 0.02 0.00 -0.03 -0.03 -0.05 -0.08 0.02 9 1 -0.06 0.06 -0.01 0.05 -0.02 0.01 -0.01 -0.01 -0.01 10 8 -0.02 0.01 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 11 8 -0.04 0.01 -0.03 0.03 0.03 0.02 -0.04 0.08 -0.03 12 8 0.01 0.03 0.05 -0.03 -0.01 -0.02 -0.09 0.01 -0.06 13 1 0.00 0.04 0.01 -0.02 -0.01 0.01 -0.09 0.01 -0.06 14 8 -0.05 0.15 0.02 0.04 -0.10 -0.02 -0.09 -0.07 0.02 15 1 -0.05 0.15 0.02 0.04 -0.12 -0.03 -0.08 -0.09 0.04 16 6 -0.04 -0.06 -0.02 0.02 0.02 0.01 0.01 -0.04 0.00 17 8 0.09 0.04 0.05 -0.02 -0.01 -0.02 0.05 -0.02 0.00 18 8 -0.17 -0.16 -0.09 0.07 0.06 0.03 0.00 -0.07 0.01 19 6 0.24 0.06 0.12 -0.08 -0.02 -0.05 0.07 0.00 -0.01 20 1 0.33 0.08 0.17 -0.11 -0.03 -0.07 0.11 0.00 0.00 21 1 0.29 -0.05 0.10 -0.10 0.02 -0.04 0.06 -0.02 0.00 22 1 0.22 0.17 0.16 -0.07 -0.06 -0.06 0.06 0.04 -0.03 23 6 -0.02 0.01 -0.05 0.01 0.03 0.03 -0.05 0.07 -0.01 24 6 -0.01 -0.02 -0.05 0.00 0.03 0.03 -0.01 0.03 0.01 25 6 -0.01 0.00 -0.07 0.01 0.03 0.04 -0.02 0.07 -0.03 26 6 -0.01 0.01 -0.06 0.01 0.03 0.05 -0.03 0.08 -0.04 27 6 -0.02 0.01 -0.05 0.01 0.02 0.03 -0.04 0.09 -0.03 28 1 -0.02 0.02 -0.05 0.02 0.02 0.02 -0.06 0.07 0.00 29 1 0.00 0.00 -0.08 0.01 0.03 0.05 -0.01 0.06 -0.05 30 1 0.00 0.01 -0.06 0.01 0.02 0.06 -0.01 0.09 -0.03 31 1 -0.01 0.02 -0.04 0.00 0.01 0.03 -0.05 0.10 -0.03 32 1 0.02 -0.03 -0.05 0.00 0.04 0.03 0.05 0.01 0.02 33 8 -0.02 0.00 -0.06 0.00 0.04 0.02 -0.04 0.05 -0.01 34 8 -0.03 -0.04 -0.02 0.01 0.03 0.02 -0.04 -0.02 0.05 35 8 -0.01 0.02 -0.06 0.02 0.02 0.04 -0.06 0.10 -0.01 36 1 -0.01 0.00 -0.06 0.02 0.02 0.03 -0.06 0.06 0.00 37 8 -0.01 0.00 -0.06 0.00 0.04 0.06 -0.04 0.08 -0.03 38 1 -0.04 0.00 -0.05 0.02 0.05 0.04 -0.01 0.09 -0.04 39 6 0.00 -0.01 -0.02 0.01 0.03 0.02 -0.06 0.07 -0.01 40 8 0.05 -0.04 0.02 0.00 0.05 0.00 0.01 0.03 0.05 41 8 -0.03 0.01 -0.03 0.02 0.03 0.02 -0.12 0.10 -0.05 42 6 0.09 -0.07 0.06 -0.01 0.06 -0.01 0.02 0.03 0.05 43 1 0.10 -0.10 0.02 -0.02 0.07 0.00 0.03 0.05 -0.04 44 1 0.13 -0.10 0.10 -0.03 0.07 -0.02 0.09 -0.01 0.11 45 1 0.07 -0.03 0.11 -0.01 0.04 -0.03 -0.07 0.04 0.09 46 6 -0.01 -0.03 0.04 0.00 -0.04 0.00 -0.02 0.01 -0.01 47 6 -0.01 -0.03 0.03 -0.04 -0.05 0.01 0.06 0.00 -0.04 48 6 0.00 -0.03 0.02 -0.06 -0.04 0.02 0.00 0.00 0.02 49 6 0.00 -0.03 -0.01 -0.05 -0.01 0.01 0.01 -0.01 0.13 50 6 0.00 -0.03 0.00 -0.02 -0.01 0.01 -0.03 -0.03 0.07 51 1 0.01 -0.02 0.05 0.00 -0.06 0.01 -0.09 0.04 -0.07 52 1 -0.01 -0.03 0.02 -0.09 -0.03 0.05 0.04 0.00 0.00 53 1 0.01 -0.03 -0.02 -0.05 0.00 0.01 -0.06 -0.03 0.20 54 1 0.02 -0.03 -0.01 -0.02 0.00 0.01 -0.05 -0.09 0.07 55 1 0.00 -0.04 0.02 -0.03 -0.04 0.01 0.07 0.03 -0.03 56 8 -0.04 -0.04 0.05 -0.03 -0.04 0.01 0.10 0.02 -0.06 57 8 -0.02 0.01 0.02 -0.05 -0.05 -0.01 0.05 -0.08 -0.07 58 8 0.02 -0.04 0.02 -0.05 -0.08 0.02 -0.09 0.03 -0.01 59 1 0.01 -0.06 0.04 -0.05 -0.09 0.04 -0.05 0.12 -0.06 60 8 -0.03 -0.04 -0.02 -0.07 0.00 0.01 0.14 0.05 0.19 61 1 -0.04 -0.04 -0.02 -0.01 0.03 0.02 0.02 0.00 0.13 62 6 0.00 -0.03 0.06 0.03 -0.04 0.00 -0.06 0.01 0.01 63 8 0.07 -0.06 0.02 -0.02 -0.06 0.05 -0.01 0.03 -0.05 64 8 -0.03 -0.01 0.11 0.09 -0.02 -0.04 -0.15 -0.01 0.07 65 6 0.10 -0.06 0.04 0.01 -0.06 0.06 -0.06 0.03 -0.05 66 1 0.05 -0.05 0.02 0.10 -0.06 0.09 -0.17 0.05 -0.08 67 1 0.13 -0.04 0.11 0.01 -0.04 -0.01 -0.05 -0.01 0.06 68 1 0.17 -0.09 -0.01 -0.04 -0.09 0.12 0.02 0.05 -0.12 69 6 -0.01 0.01 0.01 -0.02 -0.01 0.02 0.08 -0.03 -0.03 70 6 0.03 -0.01 -0.01 0.09 -0.05 -0.01 0.05 -0.01 0.01 71 6 -0.01 0.01 -0.05 -0.08 -0.02 -0.13 0.01 -0.05 0.01 72 6 0.00 0.04 -0.02 -0.04 0.03 -0.08 0.02 -0.08 -0.02 73 6 -0.01 0.03 0.01 -0.04 0.00 -0.01 0.05 -0.07 -0.06 74 1 -0.03 -0.01 0.01 -0.07 -0.05 0.02 0.08 0.00 0.00 75 1 -0.02 -0.03 -0.08 -0.11 -0.16 -0.24 0.01 -0.06 0.00 76 1 0.00 0.06 -0.03 -0.03 0.07 -0.09 0.02 -0.09 -0.02 77 1 0.00 0.05 0.03 -0.03 0.04 0.02 0.04 -0.10 -0.08 78 1 0.06 -0.02 -0.03 0.20 -0.09 -0.10 0.08 -0.01 -0.02 79 8 0.01 0.00 0.04 0.04 -0.02 0.11 0.07 -0.01 -0.01 80 8 0.06 -0.02 0.01 0.17 -0.06 0.10 0.05 0.03 0.05 81 1 0.03 0.00 0.01 0.04 0.00 0.13 0.03 0.01 0.07 82 8 -0.05 0.06 -0.06 -0.25 0.14 -0.14 -0.02 -0.03 0.05 83 1 -0.06 0.04 -0.06 -0.28 0.03 -0.11 -0.03 -0.09 0.06 84 8 0.01 0.07 -0.03 -0.02 0.07 -0.09 0.02 -0.11 0.00 85 1 -0.01 0.03 -0.02 -0.05 0.03 -0.07 0.03 -0.07 0.00 86 6 -0.01 0.03 -0.01 0.04 0.03 -0.05 0.17 -0.07 -0.02 87 8 0.04 0.01 0.02 0.20 -0.01 0.06 0.19 -0.05 0.00 88 8 -0.04 0.07 -0.05 -0.02 0.09 -0.18 0.21 -0.13 -0.01 89 1 0.05 -0.01 0.05 0.21 -0.05 0.15 0.14 -0.01 0.00 13 14 15 A A A Frequencies -- 60.9246 64.2526 72.2463 Red. masses -- 7.8660 7.1015 6.4791 Frc consts -- 0.0172 0.0173 0.0199 IR Inten -- 0.4752 5.2995 5.4595 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.10 0.02 0.00 -0.04 0.02 0.05 0.05 2 6 0.04 0.03 -0.14 0.01 -0.02 -0.08 0.03 0.01 0.08 3 6 0.01 0.04 -0.04 0.07 0.03 0.00 0.03 -0.01 -0.01 4 6 0.01 -0.02 -0.05 0.06 0.11 0.03 0.03 -0.02 -0.01 5 6 0.04 -0.03 -0.04 0.06 0.10 0.02 0.01 0.00 0.00 6 1 0.01 0.12 -0.03 0.06 0.07 0.00 0.03 -0.08 -0.02 7 1 -0.03 -0.04 -0.05 0.13 0.14 0.07 0.02 -0.03 -0.04 8 1 0.08 0.02 0.02 0.09 0.18 0.07 -0.02 -0.05 -0.05 9 1 0.10 0.07 -0.22 -0.02 0.05 -0.14 0.01 -0.03 0.14 10 8 0.03 -0.10 -0.18 -0.02 -0.11 -0.11 0.05 0.11 0.11 11 8 0.05 0.11 -0.08 0.01 -0.11 -0.05 0.02 -0.01 0.06 12 8 -0.03 -0.01 0.05 0.13 -0.02 0.03 0.02 0.04 -0.07 13 1 -0.02 0.03 0.09 0.10 0.00 -0.03 0.03 0.00 -0.07 14 8 0.05 -0.04 -0.05 -0.01 0.18 0.02 0.05 -0.06 0.00 15 1 0.07 -0.10 -0.04 -0.02 0.22 0.03 0.04 -0.04 -0.01 16 6 0.17 0.00 -0.05 0.05 0.02 -0.03 -0.03 0.00 0.01 17 8 0.23 0.04 -0.03 0.07 0.04 -0.01 -0.06 -0.03 -0.03 18 8 0.23 0.03 -0.01 0.07 0.04 -0.02 -0.04 -0.02 0.02 19 6 0.16 -0.02 -0.01 0.04 -0.01 0.03 -0.03 0.03 -0.07 20 1 0.18 0.01 0.05 0.02 0.01 0.07 -0.07 -0.01 -0.15 21 1 0.10 -0.07 0.03 0.03 -0.04 0.03 0.02 0.11 -0.11 22 1 0.15 -0.04 -0.09 0.05 -0.05 0.01 -0.01 0.03 0.01 23 6 -0.03 0.03 0.03 0.01 -0.04 0.02 0.06 0.06 -0.02 24 6 0.00 -0.02 0.04 -0.03 0.00 0.05 0.03 0.03 -0.01 25 6 0.02 -0.01 0.06 -0.07 -0.03 0.03 0.04 0.05 -0.02 26 6 0.02 0.04 0.07 -0.05 -0.07 -0.04 0.04 0.03 -0.01 27 6 -0.02 0.05 -0.01 -0.02 -0.07 -0.03 0.05 0.03 0.02 28 1 -0.05 0.05 0.04 -0.02 -0.01 0.04 0.11 0.09 -0.05 29 1 0.06 -0.02 0.08 -0.09 -0.02 0.05 0.03 0.05 -0.05 30 1 0.04 0.02 0.11 -0.10 -0.06 -0.08 0.03 0.05 -0.02 31 1 -0.09 0.03 -0.05 -0.04 -0.07 -0.04 0.09 0.03 0.05 32 1 0.01 -0.01 0.06 -0.05 0.01 0.05 0.11 0.04 0.02 33 8 -0.03 0.00 0.03 0.02 -0.03 0.04 -0.02 0.09 -0.07 34 8 -0.02 -0.07 0.03 -0.02 0.05 0.05 -0.02 -0.10 0.02 35 8 0.02 -0.04 0.05 -0.11 -0.03 0.03 0.05 0.09 -0.01 36 1 0.02 -0.09 0.04 -0.12 0.02 0.08 0.05 0.02 -0.04 37 8 0.01 0.12 0.11 0.02 -0.10 -0.07 0.02 0.01 -0.02 38 1 0.02 0.16 0.07 0.02 -0.12 -0.05 0.10 0.00 -0.02 39 6 -0.06 0.03 0.07 0.08 -0.07 0.04 0.11 0.03 0.01 40 8 -0.08 -0.02 0.08 -0.03 0.00 -0.04 0.03 0.09 -0.05 41 8 -0.07 0.06 0.10 0.21 -0.14 0.13 0.22 -0.03 0.09 42 6 -0.12 -0.03 0.13 0.03 -0.02 -0.02 0.10 0.06 -0.02 43 1 -0.12 -0.01 0.14 0.01 -0.11 0.14 0.07 -0.05 0.13 44 1 -0.13 -0.07 0.12 -0.09 0.06 -0.11 -0.01 0.13 -0.11 45 1 -0.13 -0.01 0.15 0.22 -0.01 -0.08 0.28 0.08 -0.07 46 6 -0.04 -0.02 0.00 -0.03 0.05 0.00 -0.05 -0.04 0.00 47 6 -0.02 -0.01 -0.01 -0.02 0.03 -0.02 -0.01 -0.02 -0.01 48 6 0.01 -0.02 -0.03 -0.05 0.05 0.00 0.02 -0.04 -0.02 49 6 0.00 -0.05 -0.05 -0.04 0.05 0.06 0.00 -0.07 -0.02 50 6 -0.03 -0.04 0.00 -0.04 0.04 0.05 -0.03 -0.07 0.00 51 1 -0.03 -0.01 0.01 -0.06 0.06 -0.03 -0.03 0.00 0.00 52 1 0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.04 -0.04 -0.02 53 1 0.03 -0.04 -0.08 -0.08 0.05 0.10 0.02 -0.08 -0.04 54 1 -0.05 -0.01 0.00 -0.06 0.03 0.05 -0.04 -0.07 0.00 55 1 -0.02 -0.02 -0.02 -0.02 0.04 -0.02 -0.01 -0.03 -0.01 56 8 -0.05 -0.02 0.00 0.03 0.05 -0.03 -0.04 -0.03 -0.01 57 8 -0.01 0.03 0.01 -0.02 -0.03 -0.03 -0.01 0.01 0.00 58 8 0.03 0.01 -0.03 -0.09 0.07 -0.01 0.02 -0.02 -0.01 59 1 0.03 0.00 -0.02 -0.08 0.10 -0.04 0.02 -0.03 -0.01 60 8 -0.02 -0.10 -0.07 0.02 0.07 0.09 0.00 -0.11 -0.03 61 1 -0.03 -0.12 -0.04 0.01 0.06 0.08 -0.01 -0.12 -0.01 62 6 -0.07 -0.02 0.01 -0.05 0.05 0.01 -0.12 -0.04 0.03 63 8 -0.02 -0.01 -0.05 -0.02 0.07 -0.03 -0.02 -0.01 -0.08 64 8 -0.14 -0.03 0.07 -0.09 0.04 0.03 -0.26 -0.06 0.15 65 6 -0.05 -0.01 -0.03 -0.04 0.07 -0.04 -0.11 -0.01 -0.04 66 1 -0.16 0.01 -0.06 -0.10 0.07 -0.07 -0.37 0.05 -0.10 67 1 -0.04 -0.04 0.07 -0.03 0.05 0.02 -0.08 -0.11 0.21 68 1 0.02 0.00 -0.10 0.01 0.09 -0.09 0.06 0.02 -0.19 69 6 -0.03 0.01 0.01 -0.02 -0.03 -0.01 -0.01 0.00 0.01 70 6 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 71 6 0.01 0.02 0.01 -0.06 -0.04 -0.03 -0.01 0.00 0.00 72 6 -0.02 0.02 0.01 -0.03 -0.04 -0.02 -0.02 0.01 0.00 73 6 -0.02 0.02 0.01 -0.03 -0.04 -0.03 -0.01 0.00 0.01 74 1 -0.03 0.00 0.01 -0.03 -0.03 0.00 -0.02 -0.01 0.01 75 1 0.01 0.03 0.01 -0.08 -0.09 -0.05 -0.01 0.01 0.00 76 1 -0.02 0.02 0.02 -0.02 -0.04 -0.04 -0.02 0.01 0.01 77 1 -0.03 0.03 0.01 -0.04 -0.04 -0.03 -0.02 0.01 0.01 78 1 -0.02 0.01 0.01 0.04 -0.02 -0.04 -0.01 -0.01 0.01 79 8 -0.02 0.00 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.01 80 8 -0.01 -0.01 -0.01 0.03 -0.01 0.06 -0.01 -0.01 0.00 81 1 0.00 -0.01 -0.01 -0.02 0.00 0.08 -0.01 -0.01 0.00 82 8 0.03 0.00 0.00 -0.13 0.02 -0.02 0.00 0.00 0.00 83 1 0.02 0.02 -0.01 -0.14 -0.05 0.01 -0.01 0.01 -0.01 84 8 -0.03 0.03 -0.01 -0.01 -0.04 0.00 -0.03 0.01 -0.01 85 1 -0.03 0.01 -0.02 -0.01 -0.02 0.00 -0.03 0.00 -0.02 86 6 -0.06 0.02 0.01 0.01 -0.03 -0.02 -0.03 0.01 0.01 87 8 -0.07 0.02 0.00 0.05 -0.04 0.00 -0.03 0.01 0.00 88 8 -0.07 0.03 0.01 0.01 -0.04 -0.05 -0.04 0.02 0.00 89 1 -0.06 0.00 0.00 0.04 -0.03 0.02 -0.02 0.00 0.01 16 17 18 A A A Frequencies -- 81.7380 84.2433 86.7933 Red. masses -- 7.6038 6.4180 6.0805 Frc consts -- 0.0299 0.0268 0.0270 IR Inten -- 1.0915 2.3119 1.9454 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 -0.02 -0.06 -0.04 -0.03 0.02 -0.01 2 6 0.02 0.00 0.03 0.00 0.00 -0.02 -0.04 0.01 -0.03 3 6 0.01 -0.03 -0.04 0.02 0.04 0.10 -0.06 0.00 -0.04 4 6 0.01 0.00 0.01 0.02 -0.01 -0.02 -0.06 0.02 0.00 5 6 0.02 0.01 0.02 -0.02 -0.05 -0.04 -0.03 0.03 0.01 6 1 -0.02 -0.10 -0.06 0.10 0.17 0.13 -0.08 -0.02 -0.05 7 1 0.03 0.00 0.00 -0.02 -0.03 -0.01 -0.04 0.02 0.01 8 1 0.01 -0.02 0.00 0.00 -0.01 -0.03 -0.02 0.03 0.03 9 1 0.01 -0.04 0.08 0.01 0.06 -0.10 -0.03 0.00 -0.03 10 8 0.04 0.07 0.05 -0.04 -0.12 -0.05 -0.04 0.01 -0.03 11 8 0.02 0.01 0.02 0.00 -0.01 -0.01 -0.04 0.01 -0.02 12 8 0.04 0.03 -0.13 -0.04 -0.06 0.27 -0.04 0.02 -0.07 13 1 0.06 -0.03 -0.13 -0.08 0.06 0.27 -0.03 -0.01 -0.06 14 8 -0.03 -0.02 0.04 0.12 0.01 -0.08 -0.10 0.01 0.02 15 1 -0.04 0.01 0.06 0.14 -0.06 -0.13 -0.10 0.04 0.05 16 6 0.01 -0.03 0.00 -0.02 0.03 0.00 0.00 0.01 -0.01 17 8 0.02 -0.03 -0.03 -0.07 0.03 0.07 0.03 0.01 -0.02 18 8 -0.03 -0.07 0.00 0.02 0.12 -0.02 0.01 -0.01 0.01 19 6 0.06 0.02 -0.06 -0.12 -0.05 0.13 0.02 0.02 -0.04 20 1 0.06 0.00 -0.10 -0.10 -0.01 0.21 0.00 0.01 -0.05 21 1 0.08 0.05 -0.07 -0.16 -0.12 0.16 0.02 0.04 -0.04 22 1 0.06 0.05 -0.02 -0.12 -0.08 0.06 0.03 0.01 -0.03 23 6 0.01 -0.02 0.02 0.01 0.01 -0.04 -0.03 0.03 0.00 24 6 0.02 -0.02 0.03 -0.01 0.01 -0.09 -0.03 0.02 0.04 25 6 0.02 -0.02 0.02 0.01 0.03 -0.09 -0.04 0.00 0.05 26 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.01 0.01 27 6 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.05 0.01 -0.01 28 1 -0.01 -0.04 0.02 0.04 0.02 -0.06 -0.04 0.06 0.01 29 1 0.04 -0.02 0.04 -0.01 0.04 -0.15 -0.05 0.00 0.08 30 1 0.01 0.03 -0.05 0.04 -0.03 0.07 -0.06 0.00 0.00 31 1 0.02 0.03 0.02 0.01 -0.03 -0.01 -0.05 0.00 -0.02 32 1 0.02 -0.02 0.03 0.01 -0.01 -0.10 -0.01 0.04 0.06 33 8 0.03 -0.03 0.03 -0.03 0.01 -0.07 -0.03 0.05 0.01 34 8 0.02 -0.01 0.03 -0.02 -0.01 -0.07 -0.03 -0.01 0.04 35 8 -0.01 -0.03 0.02 0.08 0.10 -0.08 -0.07 -0.02 0.04 36 1 -0.01 -0.03 0.05 0.10 0.08 -0.14 -0.08 -0.03 0.07 37 8 0.08 -0.03 -0.04 -0.12 0.04 0.04 -0.02 0.02 0.02 38 1 0.10 -0.04 -0.03 -0.18 0.05 0.04 0.04 0.03 0.00 39 6 -0.03 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 0.03 40 8 0.01 -0.03 0.03 0.02 0.01 -0.04 -0.03 0.06 -0.02 41 8 -0.10 0.04 -0.04 0.03 -0.01 -0.03 0.16 -0.06 0.11 42 6 -0.05 -0.01 0.01 0.03 0.01 -0.04 0.08 0.02 0.02 43 1 -0.04 0.07 -0.08 0.03 0.00 -0.04 0.06 -0.13 0.20 44 1 0.01 -0.05 0.06 0.03 0.02 -0.05 -0.04 0.10 -0.07 45 1 -0.18 -0.02 0.03 0.05 0.01 -0.05 0.31 0.05 -0.02 46 6 0.02 0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.06 -0.01 47 6 0.02 0.00 -0.02 0.01 -0.01 -0.01 -0.01 -0.04 -0.03 48 6 0.02 0.02 -0.03 -0.01 -0.03 0.03 -0.04 -0.04 -0.01 49 6 0.02 0.00 0.00 0.00 -0.01 0.04 -0.04 -0.03 0.02 50 6 0.02 0.00 0.01 0.00 -0.03 -0.03 -0.05 -0.03 0.02 51 1 0.01 0.02 -0.01 0.00 0.00 -0.03 -0.05 -0.09 -0.02 52 1 0.05 0.00 -0.07 0.00 -0.02 0.05 -0.04 -0.04 -0.01 53 1 0.01 0.01 0.02 -0.03 -0.04 0.08 -0.04 -0.03 0.02 54 1 0.01 0.01 0.02 0.02 -0.08 -0.04 -0.07 -0.03 0.03 55 1 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 -0.05 -0.03 56 8 0.04 0.01 -0.01 0.01 -0.01 -0.03 -0.04 -0.06 -0.01 57 8 0.02 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.05 58 8 0.00 0.07 -0.04 -0.03 -0.06 0.01 -0.07 -0.05 -0.02 59 1 0.00 0.07 -0.07 -0.03 -0.05 0.00 -0.05 -0.01 -0.04 60 8 0.06 -0.01 0.02 0.04 0.05 0.07 -0.03 -0.05 0.01 61 1 0.04 -0.02 0.02 0.00 0.05 0.02 -0.01 -0.04 0.04 62 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.03 -0.06 -0.03 63 8 -0.01 0.03 0.00 0.02 -0.04 -0.01 -0.02 -0.10 0.04 64 8 0.00 -0.01 -0.02 -0.05 0.00 0.06 0.13 -0.03 -0.10 65 6 -0.02 0.03 -0.03 0.01 -0.04 0.05 0.07 -0.10 0.03 66 1 -0.02 0.01 -0.04 -0.08 0.01 0.04 0.27 -0.13 0.09 67 1 -0.02 0.03 -0.04 0.02 -0.07 0.16 0.05 -0.03 -0.15 68 1 -0.02 0.05 -0.04 0.07 -0.06 0.00 -0.05 -0.15 0.15 69 6 -0.01 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.04 -0.01 70 6 0.08 0.00 0.00 0.06 0.02 0.00 0.09 0.06 0.00 71 6 -0.06 -0.03 -0.05 0.01 0.01 -0.01 0.10 0.06 0.00 72 6 0.02 -0.01 -0.02 0.00 0.01 -0.02 -0.02 0.05 -0.04 73 6 0.01 -0.02 0.00 0.01 0.00 -0.01 0.00 0.05 -0.05 74 1 -0.01 -0.05 -0.02 0.01 0.00 0.00 0.00 0.06 0.02 75 1 -0.10 -0.17 -0.11 0.01 -0.02 -0.04 0.15 0.14 -0.01 76 1 0.04 0.01 -0.05 0.00 0.00 -0.01 -0.06 0.02 0.01 77 1 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.06 -0.04 78 1 0.17 0.06 -0.11 0.09 0.06 -0.04 0.09 0.10 -0.02 79 8 0.01 -0.05 -0.02 0.02 -0.01 -0.01 0.03 0.03 -0.02 80 8 0.19 0.01 0.18 0.11 0.02 0.08 0.13 0.03 0.04 81 1 0.07 0.00 0.25 0.08 0.00 0.12 0.15 -0.01 0.06 82 8 -0.23 0.13 -0.04 -0.03 0.03 0.02 0.16 -0.03 0.08 83 1 -0.24 -0.03 0.02 -0.05 -0.02 0.03 0.13 0.01 0.05 84 8 0.05 0.00 0.00 0.00 0.01 -0.03 -0.05 0.07 -0.09 85 1 0.03 -0.01 0.03 0.01 0.01 -0.03 -0.04 0.04 -0.11 86 6 -0.11 -0.01 0.02 -0.02 -0.01 0.02 0.03 0.01 0.02 87 8 -0.33 0.11 -0.13 -0.14 0.07 -0.07 -0.08 0.08 -0.05 88 8 -0.03 -0.09 0.15 0.04 -0.07 0.10 0.11 -0.07 0.11 89 1 -0.28 0.07 -0.18 -0.13 0.06 -0.10 -0.08 0.09 -0.08 19 20 21 A A A Frequencies -- 97.8937 98.3659 110.4986 Red. masses -- 5.0612 5.5988 7.7955 Frc consts -- 0.0286 0.0319 0.0561 IR Inten -- 1.5437 1.5206 1.8859 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.01 0.01 0.06 0.02 0.01 0.01 0.00 2 6 0.06 -0.04 0.01 0.00 0.06 0.05 0.01 0.00 0.02 3 6 0.08 -0.04 -0.01 0.00 0.04 0.00 0.02 0.01 0.01 4 6 0.08 0.01 0.01 0.00 -0.01 -0.03 0.02 0.00 -0.01 5 6 0.07 0.03 0.02 -0.02 -0.03 -0.04 0.01 -0.01 -0.01 6 1 0.08 -0.07 -0.01 0.02 0.03 0.00 0.04 0.01 0.02 7 1 0.11 0.02 0.00 -0.04 -0.03 -0.04 0.01 -0.01 -0.01 8 1 0.08 0.06 0.02 -0.06 -0.11 -0.10 0.00 -0.02 -0.03 9 1 0.06 -0.04 0.01 -0.05 0.03 0.12 0.00 0.01 0.02 10 8 0.04 -0.05 0.01 0.04 0.17 0.08 0.02 0.02 0.02 11 8 0.05 -0.04 0.03 0.00 -0.01 0.01 0.01 -0.02 0.01 12 8 0.13 -0.03 -0.04 -0.06 0.07 0.00 0.02 0.01 0.02 13 1 0.11 -0.03 -0.10 -0.03 0.05 0.07 0.01 0.02 0.01 14 8 0.06 0.01 0.03 0.06 -0.03 -0.04 0.05 0.00 -0.02 15 1 0.05 0.03 0.04 0.05 -0.04 -0.08 0.05 -0.01 -0.04 16 6 0.01 -0.02 0.00 0.04 0.02 0.01 0.01 0.00 0.00 17 8 -0.03 -0.03 0.01 0.10 0.02 -0.07 0.02 0.00 -0.01 18 8 -0.01 -0.02 -0.03 0.04 -0.04 0.05 0.01 0.00 0.01 19 6 0.01 -0.03 0.04 0.08 0.09 -0.15 0.01 0.01 -0.02 20 1 0.02 -0.02 0.06 0.03 0.04 -0.24 0.01 0.00 -0.03 21 1 0.02 -0.07 0.04 0.10 0.20 -0.17 0.02 0.03 -0.02 22 1 0.00 -0.01 0.04 0.10 0.07 -0.09 0.02 0.01 -0.01 23 6 0.03 -0.01 0.06 0.02 -0.06 -0.05 0.01 -0.01 0.00 24 6 0.01 0.01 0.03 -0.03 -0.01 -0.06 0.00 -0.01 0.00 25 6 0.01 0.02 0.01 0.00 -0.06 0.00 0.00 0.01 -0.01 26 6 0.02 0.01 -0.03 -0.01 -0.06 0.05 0.00 0.00 -0.01 27 6 0.03 0.01 0.04 0.02 -0.07 0.00 0.01 -0.01 0.01 28 1 0.03 -0.03 0.05 0.03 -0.06 -0.06 0.02 -0.01 0.00 29 1 0.01 0.02 0.00 -0.01 -0.06 0.04 -0.01 0.01 -0.03 30 1 -0.01 0.05 -0.09 0.00 -0.11 0.10 -0.01 0.00 -0.01 31 1 0.02 0.04 0.04 0.04 -0.11 0.00 0.01 0.00 0.01 32 1 -0.01 0.00 0.01 -0.08 0.01 -0.06 0.01 -0.01 0.00 33 8 0.03 -0.01 0.06 0.00 -0.04 -0.05 0.00 0.00 0.00 34 8 0.01 0.04 0.01 0.00 0.05 -0.09 -0.02 -0.02 0.01 35 8 -0.01 0.04 0.02 0.05 -0.12 -0.02 0.00 0.03 0.00 36 1 -0.02 0.08 0.05 0.05 -0.05 -0.04 0.00 0.02 -0.01 37 8 0.09 -0.07 -0.08 -0.05 -0.01 0.09 0.00 -0.02 -0.02 38 1 0.09 -0.11 -0.03 -0.11 0.01 0.07 -0.02 -0.03 0.00 39 6 -0.02 0.02 0.01 0.00 -0.06 -0.02 0.00 0.00 0.00 40 8 0.06 0.00 0.06 -0.04 -0.10 -0.03 0.01 -0.01 0.01 41 8 -0.13 0.07 -0.08 0.02 -0.04 0.02 -0.02 0.00 -0.01 42 6 -0.06 0.06 -0.04 -0.07 -0.12 0.04 -0.01 0.00 -0.01 43 1 -0.02 0.25 -0.28 -0.08 -0.13 0.11 0.00 0.05 -0.07 44 1 0.11 -0.01 0.08 -0.12 -0.16 0.01 0.03 -0.02 0.02 45 1 -0.36 0.00 -0.01 -0.02 -0.09 0.05 -0.08 -0.01 0.00 46 6 -0.03 -0.01 -0.05 0.00 0.03 -0.06 -0.03 -0.01 0.04 47 6 -0.04 -0.01 -0.04 -0.01 0.03 -0.01 0.00 0.01 -0.02 48 6 -0.07 -0.02 0.00 -0.04 0.00 0.05 -0.01 -0.01 0.00 49 6 -0.06 0.00 0.02 -0.02 0.04 0.05 -0.01 -0.02 0.00 50 6 -0.04 0.00 -0.01 0.00 0.02 -0.05 -0.02 -0.02 0.02 51 1 -0.03 -0.01 -0.06 0.01 0.04 -0.06 -0.01 -0.02 0.05 52 1 -0.08 -0.01 0.03 -0.06 0.02 0.11 0.00 -0.01 0.02 53 1 -0.08 0.00 0.04 -0.06 0.01 0.11 -0.01 -0.02 -0.01 54 1 -0.07 -0.02 -0.01 0.01 -0.04 -0.06 -0.01 -0.01 0.01 55 1 -0.03 0.01 -0.03 0.00 0.08 0.01 0.07 -0.02 -0.03 56 8 -0.03 -0.01 -0.05 0.01 0.04 -0.06 -0.06 -0.02 0.05 57 8 -0.05 -0.01 -0.05 -0.02 -0.01 -0.02 -0.02 0.11 -0.07 58 8 -0.11 -0.07 -0.01 -0.07 -0.09 0.04 -0.03 -0.04 0.00 59 1 -0.10 -0.05 -0.02 -0.07 -0.09 0.05 -0.03 -0.03 0.00 60 8 -0.05 0.04 0.03 0.02 0.15 0.09 -0.03 -0.04 0.00 61 1 0.02 0.08 0.04 0.00 0.17 0.02 0.00 -0.03 0.02 62 6 -0.03 -0.01 -0.02 0.00 0.03 -0.01 -0.02 -0.02 0.02 63 8 0.02 -0.05 -0.04 0.04 -0.01 -0.02 -0.03 -0.01 0.03 64 8 -0.07 0.02 0.05 -0.04 0.07 0.07 0.01 -0.02 -0.01 65 6 -0.02 -0.06 0.07 0.01 -0.02 0.11 0.03 -0.01 -0.03 66 1 -0.18 0.03 0.06 -0.15 0.08 0.10 0.16 -0.07 -0.02 67 1 0.00 -0.12 0.25 0.03 -0.08 0.30 0.02 0.05 -0.17 68 1 0.09 -0.10 -0.01 0.12 -0.07 0.02 -0.05 -0.01 0.03 69 6 -0.03 0.03 0.01 -0.01 0.01 0.00 -0.03 0.06 -0.12 70 6 0.01 0.02 0.01 0.00 0.01 0.00 0.03 0.16 -0.05 71 6 0.04 0.05 0.00 0.00 0.01 0.00 0.01 0.06 0.03 72 6 -0.08 0.05 -0.03 -0.03 0.01 -0.01 0.03 -0.01 -0.03 73 6 -0.06 0.04 -0.04 -0.02 0.01 -0.02 0.00 0.04 -0.10 74 1 -0.06 0.04 0.03 -0.02 0.01 0.01 0.02 0.13 -0.10 75 1 0.09 0.14 -0.01 0.02 0.04 0.00 0.00 0.06 0.06 76 1 -0.12 0.03 0.03 -0.05 0.00 0.01 0.03 -0.05 -0.05 77 1 -0.06 0.05 -0.03 -0.02 0.01 -0.02 0.00 0.00 -0.14 78 1 0.00 0.03 0.02 0.00 0.02 0.00 0.05 0.32 -0.14 79 8 -0.01 0.02 0.02 -0.01 0.01 0.00 -0.05 0.04 -0.23 80 8 0.02 0.00 0.00 0.01 0.01 0.01 0.11 0.21 0.13 81 1 0.06 -0.02 -0.01 0.01 0.00 0.02 0.06 0.11 0.24 82 8 0.12 -0.05 0.06 0.02 -0.02 0.03 -0.03 0.05 0.11 83 1 0.09 0.02 0.02 0.01 -0.01 0.02 -0.02 -0.08 0.17 84 8 -0.12 0.07 -0.10 -0.05 0.01 -0.03 0.05 -0.04 0.02 85 1 -0.10 0.05 -0.14 -0.03 0.03 -0.05 0.03 -0.03 0.05 86 6 0.00 0.02 0.01 0.00 0.00 0.00 -0.05 -0.08 0.01 87 8 0.01 0.04 0.01 0.01 0.00 0.00 0.08 -0.39 0.08 88 8 0.03 -0.01 0.01 0.01 -0.02 0.00 -0.15 0.03 0.08 89 1 0.00 0.04 0.02 0.00 0.01 0.00 0.05 -0.33 -0.05 22 23 24 A A A Frequencies -- 113.1590 117.5850 121.1287 Red. masses -- 3.8676 4.2133 5.7587 Frc consts -- 0.0292 0.0343 0.0498 IR Inten -- 3.5210 0.7066 4.8554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 -0.07 -0.02 0.01 -0.07 -0.01 2 6 0.01 0.02 0.05 -0.01 -0.03 0.04 0.01 -0.04 0.01 3 6 0.03 0.02 0.04 -0.03 -0.05 -0.01 -0.02 -0.06 -0.03 4 6 0.02 -0.01 -0.02 -0.04 -0.02 -0.01 -0.02 -0.02 0.01 5 6 -0.02 -0.08 -0.06 -0.07 -0.18 -0.09 -0.01 -0.13 -0.04 6 1 0.06 0.04 0.05 -0.04 -0.08 -0.02 -0.04 -0.11 -0.04 7 1 0.00 -0.02 0.02 0.03 0.01 0.17 0.05 0.01 0.15 8 1 -0.06 -0.15 -0.12 -0.11 -0.27 -0.14 -0.03 -0.18 -0.06 9 1 -0.04 0.02 0.08 -0.01 -0.06 0.08 0.04 -0.07 0.04 10 8 0.03 0.09 0.07 0.01 0.04 0.05 0.03 -0.01 0.02 11 8 0.00 -0.05 0.03 -0.01 -0.01 0.03 0.01 0.03 0.00 12 8 -0.01 0.02 0.07 -0.02 -0.03 -0.05 0.02 -0.04 -0.09 13 1 -0.02 0.05 0.07 -0.01 -0.05 -0.05 0.04 -0.08 -0.09 14 8 0.10 0.05 -0.10 -0.10 0.22 -0.14 -0.11 0.16 -0.07 15 1 0.08 0.04 -0.18 -0.16 0.33 -0.23 -0.16 0.25 -0.11 16 6 0.04 0.01 0.02 0.03 -0.01 0.02 0.00 -0.02 0.02 17 8 0.10 0.03 -0.02 0.08 0.03 0.04 -0.07 -0.04 0.05 18 8 0.06 -0.01 0.05 0.07 0.02 0.05 0.04 0.05 0.01 19 6 0.03 0.03 -0.07 -0.04 -0.02 0.01 -0.03 -0.05 0.09 20 1 -0.01 0.02 -0.11 -0.04 -0.01 0.03 0.00 -0.03 0.12 21 1 0.00 0.10 -0.06 -0.13 -0.01 0.06 -0.03 -0.10 0.09 22 1 0.03 0.00 -0.08 -0.05 -0.07 -0.08 -0.04 -0.02 0.08 23 6 0.00 -0.03 0.02 0.00 0.00 0.05 0.02 0.03 -0.04 24 6 -0.01 -0.02 0.01 0.00 0.00 0.02 0.03 0.02 -0.01 25 6 -0.03 0.02 -0.04 0.00 0.01 0.01 0.04 -0.01 0.03 26 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.04 0.02 0.02 27 6 0.01 -0.02 0.02 -0.01 0.00 0.03 0.02 0.02 -0.01 28 1 0.01 -0.03 0.02 -0.02 -0.01 0.05 0.05 0.04 -0.06 29 1 -0.04 0.02 -0.10 -0.01 0.01 -0.01 0.05 -0.01 0.08 30 1 -0.02 -0.01 -0.03 -0.01 0.02 -0.01 0.03 0.02 0.02 31 1 0.02 -0.01 0.03 0.00 0.02 0.03 0.04 0.00 0.00 32 1 0.02 -0.05 0.00 -0.02 -0.01 0.00 0.04 0.05 0.02 33 8 0.00 -0.03 0.02 0.01 -0.02 0.05 -0.01 0.06 -0.06 34 8 -0.04 -0.03 0.05 0.02 0.03 0.00 0.00 -0.04 -0.02 35 8 -0.03 0.11 -0.01 0.00 0.03 0.01 0.04 -0.08 0.01 36 1 -0.03 0.07 -0.03 0.00 0.04 0.02 0.04 -0.08 0.01 37 8 -0.05 -0.06 -0.05 0.01 -0.03 -0.01 0.06 0.05 0.03 38 1 -0.12 -0.09 0.00 0.01 -0.04 0.00 0.16 0.07 -0.01 39 6 0.00 -0.02 0.01 0.00 0.00 0.03 0.01 0.03 -0.02 40 8 0.03 -0.02 0.02 0.02 0.03 0.03 -0.01 0.00 -0.02 41 8 -0.03 -0.02 -0.03 -0.01 -0.01 0.00 0.03 0.05 0.02 42 6 -0.01 0.01 -0.04 0.01 0.05 -0.03 -0.02 -0.02 0.04 43 1 0.01 0.09 -0.16 0.02 0.08 -0.08 -0.03 -0.06 0.13 44 1 0.07 -0.01 0.02 0.05 0.06 0.00 -0.08 -0.04 0.00 45 1 -0.15 -0.02 -0.03 -0.04 0.02 -0.04 0.06 0.01 0.04 46 6 -0.03 -0.02 0.05 0.02 0.01 0.00 -0.01 -0.02 -0.06 47 6 -0.02 -0.03 -0.01 0.00 0.00 0.02 0.02 0.00 -0.05 48 6 -0.01 0.01 -0.05 -0.01 -0.01 0.03 0.04 0.00 -0.05 49 6 -0.02 -0.02 0.03 0.00 0.01 -0.04 0.04 -0.02 0.06 50 6 -0.03 -0.02 0.05 0.01 0.02 -0.01 0.00 -0.05 -0.02 51 1 -0.04 -0.02 0.05 0.02 0.00 0.00 -0.02 -0.01 -0.07 52 1 0.04 -0.01 -0.14 -0.05 0.01 0.08 0.09 -0.01 -0.09 53 1 -0.05 -0.01 0.05 0.05 0.03 -0.10 -0.06 -0.06 0.18 54 1 -0.02 -0.02 0.05 0.01 0.05 -0.01 -0.03 -0.10 -0.02 55 1 -0.02 -0.07 -0.03 0.01 0.02 0.03 0.00 0.00 -0.06 56 8 -0.03 -0.04 0.04 0.01 0.01 0.00 0.01 0.00 -0.06 57 8 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 -0.03 58 8 -0.04 0.15 -0.06 0.03 -0.08 0.04 -0.02 0.06 -0.07 59 1 -0.03 0.18 -0.11 0.03 -0.09 0.09 -0.03 0.04 -0.13 60 8 0.05 -0.05 0.05 -0.11 -0.02 -0.09 0.24 0.05 0.16 61 1 0.04 -0.07 0.08 -0.04 0.01 -0.07 0.12 0.00 0.10 62 6 -0.02 -0.02 0.03 0.01 0.01 -0.01 0.00 -0.02 -0.03 63 8 -0.05 -0.01 0.04 0.02 0.02 -0.02 0.01 -0.07 -0.01 64 8 0.01 -0.04 -0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 65 6 0.05 0.00 -0.09 -0.05 0.02 0.02 0.05 -0.08 0.06 66 1 0.39 -0.12 -0.03 -0.35 0.08 -0.06 0.25 -0.05 0.14 67 1 0.00 0.12 -0.44 -0.01 -0.06 0.32 0.02 -0.04 -0.11 68 1 -0.18 0.01 0.11 0.15 0.04 -0.17 -0.09 -0.14 0.20 69 6 -0.01 0.00 0.02 0.02 0.00 -0.01 -0.03 0.01 0.02 70 6 -0.01 -0.02 0.01 0.02 0.01 -0.01 -0.04 0.00 0.02 71 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 72 6 -0.02 0.01 0.00 0.02 -0.01 -0.01 -0.04 0.02 0.02 73 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 0.01 74 1 -0.03 -0.01 0.02 0.02 0.00 -0.01 -0.03 0.00 0.02 75 1 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.02 76 1 -0.03 0.01 0.01 0.03 -0.01 -0.02 -0.05 0.03 0.04 77 1 -0.03 0.02 0.01 0.03 -0.01 0.00 -0.05 0.02 0.00 78 1 -0.01 -0.04 0.03 0.02 0.02 -0.02 -0.05 -0.01 0.03 79 8 0.00 0.00 0.04 0.01 0.00 -0.02 -0.03 0.00 0.02 80 8 -0.01 -0.04 -0.02 0.02 0.01 0.01 -0.05 0.00 0.00 81 1 0.00 -0.03 -0.04 0.01 0.01 0.02 -0.05 0.01 -0.01 82 8 0.03 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.00 0.01 83 1 0.02 0.02 -0.03 0.00 -0.02 0.01 -0.03 0.03 -0.01 84 8 -0.03 0.02 -0.02 0.03 -0.01 0.01 -0.07 0.01 -0.01 85 1 -0.03 0.00 -0.02 0.03 0.00 0.02 -0.06 0.01 -0.03 86 6 0.00 0.02 0.00 0.02 -0.01 0.00 -0.07 0.02 0.02 87 8 0.00 0.05 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.05 88 8 0.01 0.01 -0.02 0.04 -0.03 0.02 -0.13 0.10 -0.02 89 1 0.01 0.04 0.03 0.00 0.01 -0.03 0.00 -0.06 0.05 25 26 27 A A A Frequencies -- 125.2359 129.2196 133.4499 Red. masses -- 3.8734 1.6771 2.9806 Frc consts -- 0.0358 0.0165 0.0313 IR Inten -- 4.1943 0.8649 0.8145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 2 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.02 -0.01 0.02 3 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.01 4 6 -0.02 0.02 -0.01 0.00 0.01 0.00 0.03 -0.01 0.01 5 6 -0.02 0.07 0.02 0.00 0.02 0.01 0.02 -0.01 0.00 6 1 -0.02 0.02 -0.01 -0.01 -0.02 -0.02 0.03 -0.02 0.01 7 1 -0.02 0.01 -0.06 0.01 0.01 0.00 0.02 -0.01 0.01 8 1 -0.01 0.10 0.04 0.00 0.03 0.01 0.01 -0.02 -0.01 9 1 0.00 0.02 -0.04 0.01 -0.01 -0.01 0.01 -0.01 0.03 10 8 -0.05 -0.02 -0.03 -0.01 -0.01 -0.01 0.02 0.00 0.03 11 8 -0.01 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 12 8 -0.03 0.01 -0.01 0.01 -0.01 -0.03 0.03 -0.01 0.00 13 1 -0.02 0.00 0.01 0.02 -0.02 -0.02 0.03 -0.01 -0.02 14 8 -0.02 -0.05 0.04 -0.03 0.00 0.01 0.03 -0.01 0.00 15 1 -0.02 -0.04 0.06 -0.03 0.03 0.02 0.02 0.01 -0.01 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 17 8 0.16 0.10 -0.01 0.08 0.05 0.01 0.15 0.09 0.06 18 8 -0.05 -0.07 -0.02 -0.03 -0.04 -0.02 -0.09 -0.08 -0.04 19 6 -0.07 0.00 -0.07 -0.06 -0.02 -0.01 -0.18 -0.07 0.00 20 1 -0.10 0.02 -0.03 -0.07 0.00 0.02 -0.18 -0.02 0.09 21 1 -0.21 0.03 0.02 -0.16 -0.02 0.04 -0.41 -0.07 0.14 22 1 -0.07 -0.12 -0.22 -0.07 -0.09 -0.12 -0.20 -0.21 -0.26 23 6 -0.04 -0.02 0.08 0.00 0.00 0.02 0.03 0.02 -0.06 24 6 -0.01 -0.04 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 25 6 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 26 6 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.01 -0.01 27 6 -0.03 0.00 0.04 0.00 0.00 0.02 0.03 0.01 -0.02 28 1 -0.05 -0.01 0.10 0.00 0.00 0.02 0.05 0.01 -0.07 29 1 0.00 0.01 -0.10 0.01 0.00 -0.01 0.01 0.00 0.06 30 1 0.02 0.01 0.02 0.01 0.00 0.02 0.00 0.01 -0.02 31 1 -0.06 0.02 0.03 -0.01 0.00 0.01 0.05 -0.01 -0.01 32 1 -0.02 -0.09 -0.03 -0.01 -0.01 -0.01 0.03 0.06 0.02 33 8 -0.02 -0.06 0.08 -0.01 -0.01 0.01 0.01 0.05 -0.06 34 8 0.01 -0.02 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 35 8 0.05 0.10 0.00 0.04 0.01 0.00 -0.02 -0.05 0.00 36 1 0.06 0.08 -0.04 0.04 0.02 -0.02 -0.02 -0.05 0.02 37 8 -0.03 -0.03 0.01 0.00 0.00 0.02 0.03 0.01 -0.01 38 1 -0.07 -0.04 0.03 0.01 0.00 0.02 0.07 0.02 -0.03 39 6 -0.01 -0.03 0.05 0.00 0.00 0.01 0.00 0.03 -0.04 40 8 0.03 0.05 0.04 0.01 0.01 0.01 -0.02 -0.03 -0.04 41 8 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.02 0.07 -0.02 42 6 0.07 0.08 -0.08 0.01 0.02 -0.01 -0.04 -0.06 0.07 43 1 0.08 0.09 -0.14 0.01 0.04 -0.05 -0.09 -0.16 0.37 44 1 0.12 0.16 -0.06 0.03 0.02 0.00 -0.27 -0.02 -0.09 45 1 0.03 0.03 -0.12 -0.03 0.01 -0.02 0.24 -0.03 0.01 46 6 0.01 -0.02 -0.05 0.00 0.02 -0.02 0.00 -0.01 0.04 47 6 0.02 0.00 -0.03 0.01 0.02 0.00 -0.02 -0.01 0.01 48 6 0.04 0.00 -0.03 0.00 -0.01 0.02 -0.02 0.01 0.00 49 6 0.04 -0.02 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 50 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 51 1 0.00 -0.03 -0.05 0.00 0.03 -0.03 0.01 -0.01 0.04 52 1 0.06 -0.01 -0.04 -0.01 0.01 0.06 -0.01 0.00 -0.03 53 1 0.00 -0.03 0.06 0.02 0.00 -0.02 -0.02 0.01 0.01 54 1 -0.01 -0.04 -0.01 0.00 0.00 -0.02 0.01 0.01 0.01 55 1 0.01 0.00 -0.03 0.01 0.04 0.01 -0.01 -0.03 0.00 56 8 0.02 0.00 -0.04 0.01 0.02 -0.03 -0.02 -0.02 0.04 57 8 0.03 0.02 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 58 8 0.03 0.01 -0.04 0.02 -0.07 0.02 -0.03 0.05 0.00 59 1 0.01 -0.02 -0.05 0.01 -0.08 0.05 -0.02 0.07 -0.02 60 8 0.12 0.01 0.05 -0.02 0.02 -0.02 -0.02 0.00 0.01 61 1 0.08 -0.01 0.04 -0.02 0.02 -0.03 -0.01 0.00 0.02 62 6 0.03 -0.02 -0.05 -0.02 0.02 0.01 0.00 -0.01 0.02 63 8 0.02 -0.05 -0.02 0.02 0.01 -0.02 -0.02 0.01 0.03 64 8 0.05 0.00 -0.05 -0.08 0.03 0.07 0.02 -0.02 -0.02 65 6 -0.01 -0.06 0.07 0.02 0.00 0.01 0.00 0.02 -0.04 66 1 -0.36 0.03 -0.01 0.53 -0.01 0.18 -0.17 -0.02 -0.11 67 1 0.06 -0.13 0.45 -0.09 0.05 -0.51 0.04 0.03 0.12 68 1 0.26 -0.08 -0.16 -0.37 -0.03 0.37 0.13 0.05 -0.16 69 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 70 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 71 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 72 6 -0.01 0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 73 6 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 74 1 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 75 1 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 -0.01 76 1 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 77 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 78 1 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 79 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 81 1 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 82 8 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 83 1 -0.02 0.01 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 84 8 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 85 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 86 6 -0.04 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 87 8 -0.02 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 88 8 -0.08 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 89 1 0.00 -0.04 0.02 0.00 0.00 -0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 135.7847 145.5162 163.5672 Red. masses -- 1.3312 5.2928 4.7369 Frc consts -- 0.0145 0.0660 0.0747 IR Inten -- 0.0486 4.3097 2.7566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.02 -0.03 -0.03 0.00 0.06 0.00 3 6 0.00 0.01 0.01 -0.01 -0.05 -0.07 -0.03 0.05 0.02 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 -0.02 0.01 5 6 0.00 -0.01 -0.01 0.03 0.05 0.02 -0.02 -0.06 0.00 6 1 0.01 0.01 0.01 -0.03 -0.09 -0.08 -0.05 0.05 0.01 7 1 0.00 -0.01 0.00 0.06 0.05 0.02 -0.09 -0.04 0.02 8 1 0.00 -0.01 -0.01 0.05 0.08 0.05 -0.03 -0.10 -0.01 9 1 0.00 0.01 0.00 0.06 -0.06 -0.03 0.00 0.06 0.00 10 8 0.00 0.01 0.00 0.01 -0.03 -0.04 0.01 0.02 0.00 11 8 0.00 0.01 0.01 0.03 0.02 0.01 -0.01 0.09 -0.02 12 8 0.00 0.00 0.01 0.00 -0.02 -0.12 -0.03 0.06 0.00 13 1 0.00 0.01 0.00 0.05 -0.09 -0.03 -0.04 0.07 0.00 14 8 0.02 0.00 -0.01 -0.15 0.05 0.04 0.03 -0.03 -0.01 15 1 0.03 -0.02 -0.02 -0.18 0.16 0.09 0.08 -0.14 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.01 17 8 -0.02 -0.02 -0.01 -0.03 -0.01 -0.02 -0.01 -0.02 0.04 18 8 0.02 0.01 0.01 0.00 0.01 -0.03 0.00 0.00 -0.01 19 6 0.03 0.01 0.00 0.03 0.00 0.01 -0.04 -0.05 0.05 20 1 0.04 0.00 -0.01 0.02 0.00 0.01 0.00 -0.02 0.10 21 1 0.06 0.00 -0.02 0.07 -0.01 -0.02 -0.10 -0.10 0.09 22 1 0.03 0.04 0.03 0.03 0.02 0.06 -0.06 -0.04 -0.02 23 6 -0.02 -0.01 0.03 0.02 -0.05 0.02 -0.05 -0.03 0.05 24 6 0.00 -0.02 0.01 0.00 -0.02 -0.06 0.03 -0.07 -0.01 25 6 0.00 0.00 -0.01 0.06 0.00 -0.03 0.07 -0.04 -0.03 26 6 0.01 0.01 -0.01 0.03 -0.05 0.11 0.07 0.05 -0.05 27 6 -0.01 0.01 0.01 0.02 -0.05 0.04 0.00 0.06 -0.02 28 1 -0.03 -0.03 0.03 0.04 -0.04 0.01 -0.12 -0.06 0.08 29 1 0.01 0.00 -0.02 0.00 0.01 -0.14 0.14 -0.06 0.01 30 1 0.01 0.02 -0.02 0.07 -0.08 0.17 0.09 0.08 -0.06 31 1 -0.02 0.03 0.01 0.00 -0.09 0.02 -0.03 0.12 -0.02 32 1 -0.01 -0.04 -0.01 -0.03 -0.06 -0.09 -0.02 -0.11 -0.06 33 8 0.00 -0.03 0.04 -0.01 -0.04 -0.01 0.05 -0.12 0.08 34 8 0.01 0.00 0.01 0.01 0.02 -0.07 0.06 0.03 -0.03 35 8 -0.01 0.02 0.00 0.25 0.11 -0.02 0.02 -0.11 -0.05 36 1 -0.01 0.02 0.01 0.29 0.11 -0.18 0.01 -0.09 0.00 37 8 0.01 -0.01 -0.02 -0.05 0.02 0.16 0.10 0.04 -0.06 38 1 -0.02 -0.03 0.00 -0.03 0.05 0.12 0.03 0.04 -0.04 39 6 -0.04 0.00 0.00 0.01 -0.05 0.00 -0.08 -0.01 0.01 40 8 0.00 0.01 0.01 0.04 -0.05 0.02 -0.13 0.09 -0.06 41 8 -0.07 0.00 -0.05 -0.02 -0.04 -0.03 0.01 -0.10 0.03 42 6 0.05 0.01 0.00 -0.02 -0.01 -0.05 0.15 0.01 0.00 43 1 -0.04 -0.19 0.51 -0.06 0.00 0.12 0.21 -0.16 -0.27 44 1 -0.34 0.24 -0.30 -0.17 0.08 -0.16 0.39 -0.01 0.16 45 1 0.58 -0.03 -0.21 0.12 -0.08 -0.16 0.05 0.12 0.14 46 6 0.00 0.00 -0.01 0.01 -0.01 0.08 0.06 0.00 0.06 47 6 0.00 0.00 -0.01 -0.04 -0.04 0.03 -0.01 -0.05 0.01 48 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 -0.02 -0.01 49 6 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.02 0.00 50 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 0.01 -0.01 51 1 0.00 0.00 -0.01 0.06 0.02 0.11 0.09 0.02 0.08 52 1 0.00 0.00 0.01 -0.02 -0.02 -0.07 -0.03 -0.02 -0.04 53 1 0.00 0.00 0.00 -0.06 0.01 0.04 -0.03 0.04 0.02 54 1 -0.01 0.00 0.00 0.09 -0.01 -0.03 0.10 0.03 -0.01 55 1 0.00 0.01 0.00 -0.02 -0.08 0.01 -0.01 -0.08 -0.01 56 8 0.01 0.01 -0.01 -0.05 -0.05 0.09 0.00 -0.04 0.06 57 8 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.03 -0.04 -0.01 58 8 0.00 -0.02 0.00 -0.07 0.11 -0.01 -0.03 0.01 -0.01 59 1 0.00 -0.02 0.01 -0.05 0.15 -0.05 -0.03 0.01 -0.03 60 8 0.00 0.00 0.00 -0.03 0.05 0.03 0.03 0.06 0.02 61 1 0.00 0.00 0.00 0.00 0.07 0.03 0.00 0.06 -0.02 62 6 0.00 0.00 -0.01 -0.02 -0.01 0.07 0.02 0.00 0.06 63 8 0.01 0.00 -0.01 -0.05 0.04 0.07 0.02 0.07 0.03 64 8 -0.01 0.01 0.01 -0.01 -0.05 0.03 -0.01 -0.04 0.06 65 6 0.00 0.00 0.01 0.00 0.06 -0.10 -0.04 0.08 -0.07 66 1 0.06 0.01 0.04 -0.07 -0.07 -0.18 -0.04 0.02 -0.09 67 1 -0.02 -0.01 -0.05 0.03 0.11 -0.06 -0.07 0.06 -0.13 68 1 -0.05 -0.01 0.06 0.08 0.13 -0.19 -0.07 0.17 -0.07 69 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 70 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 71 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.02 -0.01 72 6 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.06 0.02 -0.03 73 6 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.03 0.00 -0.02 74 1 0.00 0.00 0.00 -0.03 0.01 0.00 -0.02 0.01 -0.01 75 1 0.00 0.00 0.00 0.02 0.04 -0.01 0.02 0.06 -0.03 76 1 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.08 0.03 0.01 77 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 78 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.03 -0.02 79 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.01 80 8 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.01 0.01 81 1 0.00 0.00 0.00 0.03 -0.02 0.01 0.01 0.00 0.02 82 8 0.00 0.00 0.00 0.03 -0.02 0.01 0.02 -0.03 0.03 83 1 -0.01 0.00 0.00 0.03 -0.02 0.01 -0.02 0.02 -0.01 84 8 -0.01 0.00 0.00 -0.01 0.02 -0.02 -0.09 0.03 -0.07 85 1 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.09 -0.02 -0.09 86 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 87 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 88 8 -0.01 0.00 0.00 0.04 -0.04 -0.01 -0.01 0.00 -0.01 89 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 168.4098 173.8440 176.5043 Red. masses -- 4.3551 5.1346 5.8772 Frc consts -- 0.0728 0.0914 0.1079 IR Inten -- 1.8484 3.5045 1.6406 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.04 0.00 0.00 2 6 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.02 0.00 0.00 3 6 -0.03 0.01 0.00 -0.04 0.02 0.01 0.01 0.00 -0.01 4 6 -0.03 0.00 0.01 -0.05 0.00 0.01 0.01 0.00 0.00 5 6 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.03 0.00 0.01 6 1 -0.03 0.03 0.00 -0.04 0.07 0.02 0.00 -0.01 -0.02 7 1 -0.03 0.00 0.01 -0.06 -0.01 0.01 0.02 0.00 0.02 8 1 0.00 -0.02 0.02 -0.02 -0.02 0.02 0.03 -0.01 0.01 9 1 -0.01 0.02 -0.01 -0.03 0.02 -0.02 0.01 0.00 0.01 10 8 0.01 0.01 -0.01 0.00 0.02 -0.01 0.04 0.01 0.00 11 8 0.00 0.01 -0.04 -0.01 0.00 -0.05 0.02 0.00 -0.02 12 8 -0.05 0.01 0.02 -0.08 0.00 0.06 -0.01 0.02 -0.03 13 1 -0.04 0.02 0.05 -0.08 0.04 0.08 0.01 0.00 0.01 14 8 -0.04 0.00 0.01 -0.06 -0.01 0.02 -0.02 0.01 0.01 15 1 -0.03 -0.03 0.04 -0.03 -0.06 0.06 -0.03 0.04 0.02 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 17 8 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.02 -0.01 0.01 18 8 -0.02 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.03 19 6 -0.02 0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.02 0.02 20 1 0.00 0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.04 21 1 -0.03 -0.01 0.01 -0.03 0.01 0.00 -0.03 -0.04 0.03 22 1 -0.02 0.01 -0.01 -0.02 0.03 -0.03 -0.02 -0.02 0.01 23 6 0.03 -0.01 -0.02 0.06 0.01 -0.02 0.01 -0.05 -0.05 24 6 0.04 0.01 0.03 0.05 0.01 0.03 0.03 -0.01 0.10 25 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.06 0.02 26 6 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.01 -0.03 0.04 27 6 0.02 -0.02 -0.04 0.01 -0.02 -0.06 0.02 -0.04 -0.02 28 1 -0.01 -0.02 0.00 0.01 0.08 0.01 -0.02 -0.14 -0.04 29 1 -0.02 0.01 -0.02 -0.01 0.00 0.02 -0.08 0.07 -0.14 30 1 0.00 -0.04 0.01 0.00 -0.04 -0.01 -0.02 -0.08 0.06 31 1 0.02 -0.03 -0.04 0.02 -0.03 -0.06 0.02 -0.08 -0.03 32 1 0.04 0.00 0.03 0.07 0.02 0.04 0.08 -0.02 0.10 33 8 0.08 -0.02 0.02 0.08 0.01 0.00 0.07 -0.01 0.04 34 8 0.04 0.04 0.05 0.04 0.01 0.05 0.01 -0.02 0.14 35 8 -0.02 0.05 0.01 -0.08 -0.01 0.01 0.03 0.28 0.09 36 1 -0.02 0.04 0.02 -0.09 -0.01 0.06 0.04 0.23 0.03 37 8 -0.03 0.02 0.01 -0.04 0.02 -0.01 -0.04 0.00 0.06 38 1 -0.07 0.03 0.00 -0.08 0.04 -0.02 -0.06 0.01 0.05 39 6 0.04 -0.02 -0.02 0.12 -0.02 0.04 -0.05 -0.02 -0.12 40 8 0.03 -0.05 -0.01 0.18 -0.10 0.10 -0.16 -0.03 -0.18 41 8 0.02 0.00 -0.01 0.05 0.03 0.01 0.00 -0.03 -0.07 42 6 -0.05 -0.04 0.00 -0.13 0.03 -0.05 0.02 -0.18 0.08 43 1 -0.06 0.01 0.04 -0.19 0.27 0.14 0.06 -0.34 -0.04 44 1 -0.09 -0.07 -0.02 -0.33 0.08 -0.19 0.15 -0.33 0.19 45 1 -0.05 -0.05 -0.01 -0.12 -0.15 -0.23 0.00 0.03 0.29 46 6 0.05 -0.05 0.00 0.05 0.02 0.05 0.00 0.04 -0.01 47 6 -0.02 -0.04 0.04 0.03 -0.05 -0.03 0.04 0.02 -0.03 48 6 -0.02 0.02 0.00 0.02 -0.04 -0.03 0.02 0.00 0.01 49 6 -0.03 0.01 0.02 0.05 0.02 -0.03 0.02 0.00 0.00 50 6 0.02 0.01 0.03 0.05 0.03 0.03 -0.01 0.02 0.08 51 1 0.04 -0.14 0.02 0.05 0.05 0.04 -0.06 0.04 -0.05 52 1 0.01 -0.01 -0.10 -0.04 -0.02 0.02 0.00 0.02 0.07 53 1 -0.02 0.03 0.00 0.01 0.05 -0.02 0.05 0.03 -0.04 54 1 0.01 0.02 0.04 0.05 0.07 0.04 -0.07 0.05 0.10 55 1 -0.03 -0.06 0.03 0.03 -0.06 -0.04 0.03 0.05 -0.02 56 8 0.01 -0.03 0.04 0.05 -0.04 0.02 0.07 0.04 -0.05 57 8 -0.02 -0.04 0.04 0.02 -0.04 -0.04 0.03 -0.01 -0.03 58 8 -0.04 0.16 -0.01 0.05 -0.15 -0.02 0.03 -0.10 0.01 59 1 -0.03 0.18 -0.06 0.02 -0.22 0.02 0.02 -0.12 0.04 60 8 -0.06 -0.01 0.00 0.09 -0.02 -0.01 0.00 -0.10 -0.03 61 1 0.02 0.03 0.04 0.07 -0.04 0.01 0.01 -0.11 0.04 62 6 0.10 -0.06 -0.07 0.03 0.02 0.07 0.01 0.05 0.00 63 8 0.21 -0.02 -0.19 0.00 0.08 0.06 -0.01 0.04 0.02 64 8 -0.01 -0.09 0.01 0.02 -0.01 0.05 0.03 0.06 -0.02 65 6 -0.17 -0.03 0.09 -0.02 0.10 -0.07 0.02 0.04 0.02 66 1 -0.06 0.24 0.25 -0.05 0.01 -0.12 0.01 0.04 0.01 67 1 -0.32 -0.34 -0.07 -0.02 0.11 -0.09 0.04 0.06 0.05 68 1 -0.41 -0.01 0.30 -0.01 0.19 -0.11 0.05 0.02 0.00 69 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 70 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 71 6 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 72 6 0.01 0.01 -0.01 -0.08 0.02 -0.02 -0.05 0.00 -0.01 73 6 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 74 1 0.01 0.01 -0.02 0.01 0.00 0.00 0.01 -0.01 0.00 75 1 0.01 0.03 0.00 0.01 0.04 -0.04 0.00 0.00 -0.02 76 1 0.01 0.01 -0.01 -0.12 0.05 0.05 -0.07 0.03 0.04 77 1 0.04 0.01 0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 78 1 0.01 0.04 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 79 8 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 80 8 0.02 0.02 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 81 1 0.00 0.03 0.02 -0.01 0.01 0.01 -0.02 0.01 0.00 82 8 0.01 0.00 0.01 0.00 -0.03 0.03 -0.01 -0.02 0.01 83 1 -0.02 0.04 -0.02 -0.06 0.04 -0.03 -0.04 0.02 -0.02 84 8 0.02 0.02 0.00 -0.16 0.01 -0.11 -0.11 -0.01 -0.07 85 1 0.01 0.00 0.01 -0.14 -0.05 -0.16 -0.08 -0.01 -0.12 86 6 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 87 8 0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00 88 8 -0.02 0.02 -0.01 -0.04 0.03 0.01 -0.03 0.02 0.01 89 1 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 180.7674 192.0019 197.6592 Red. masses -- 4.1265 5.9837 4.4806 Frc consts -- 0.0794 0.1300 0.1031 IR Inten -- 8.6162 0.9577 0.8318 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.02 2 6 0.02 0.11 -0.01 0.00 -0.01 0.00 -0.02 0.03 0.02 3 6 -0.01 0.12 -0.01 0.00 -0.01 0.00 0.03 0.05 -0.01 4 6 0.00 0.01 0.03 0.00 -0.01 0.00 0.03 0.04 -0.01 5 6 0.04 -0.05 0.01 -0.01 0.00 0.00 -0.02 0.04 -0.01 6 1 -0.06 0.06 -0.03 0.00 0.00 0.01 0.01 -0.04 -0.03 7 1 -0.08 -0.02 0.06 0.00 0.00 0.00 0.00 0.03 -0.05 8 1 0.03 -0.10 0.00 -0.01 -0.01 0.00 -0.02 0.10 -0.02 9 1 -0.03 0.15 -0.02 0.01 -0.02 0.01 -0.03 0.08 -0.04 10 8 0.07 0.05 -0.01 0.00 0.00 0.00 -0.08 -0.05 -0.02 11 8 0.02 0.05 -0.05 0.00 0.01 0.00 -0.02 -0.08 0.09 12 8 -0.07 0.22 -0.12 0.01 -0.03 0.02 0.03 0.13 -0.13 13 1 -0.02 0.15 -0.05 0.00 -0.02 0.01 0.06 0.04 -0.11 14 8 0.04 0.00 0.01 -0.01 0.00 0.00 0.10 0.01 -0.03 15 1 0.13 -0.19 0.07 -0.02 0.01 -0.01 0.11 -0.06 -0.05 16 6 0.03 -0.04 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 17 8 -0.05 -0.06 0.06 0.00 0.01 0.00 0.01 -0.04 -0.02 18 8 0.01 -0.01 -0.04 -0.01 0.00 0.00 0.06 -0.02 0.06 19 6 -0.06 -0.12 0.12 0.00 0.02 -0.01 0.05 -0.06 0.03 20 1 0.21 -0.04 0.31 -0.06 0.00 -0.05 0.38 0.03 0.23 21 1 -0.26 -0.39 0.25 0.04 0.07 -0.04 -0.16 -0.37 0.17 22 1 -0.14 0.01 -0.15 0.02 -0.02 0.04 -0.06 0.14 -0.24 23 6 0.00 -0.03 0.01 -0.01 0.01 0.00 -0.01 0.03 -0.01 24 6 -0.01 -0.03 0.00 0.00 -0.02 -0.02 -0.05 0.04 -0.03 25 6 -0.01 -0.01 -0.01 0.02 -0.02 -0.02 -0.05 0.01 0.03 26 6 -0.01 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.03 0.05 27 6 0.01 -0.01 -0.03 0.00 0.02 -0.01 -0.03 -0.03 0.08 28 1 -0.02 0.00 0.02 0.00 0.03 0.00 0.07 0.02 -0.05 29 1 -0.01 -0.01 -0.03 0.04 -0.02 0.00 -0.09 0.02 0.03 30 1 -0.01 -0.03 0.01 0.03 0.02 -0.01 -0.07 0.00 0.02 31 1 -0.01 -0.02 -0.05 0.00 0.03 0.00 0.00 -0.06 0.09 32 1 -0.01 -0.04 0.00 0.03 -0.03 -0.02 -0.05 0.07 0.00 33 8 0.02 -0.05 0.01 -0.02 -0.01 -0.02 -0.11 0.09 -0.06 34 8 -0.01 -0.01 0.01 -0.01 -0.05 0.00 -0.05 -0.01 -0.04 35 8 -0.02 0.02 0.00 0.03 -0.04 -0.03 0.02 0.00 0.01 36 1 -0.02 0.02 0.00 0.03 -0.06 -0.03 0.03 -0.01 -0.04 37 8 -0.02 0.01 0.01 0.03 0.02 -0.01 -0.05 -0.11 0.01 38 1 -0.10 0.02 0.02 0.04 0.03 -0.02 0.00 -0.15 0.05 39 6 0.04 -0.06 0.03 0.01 0.00 0.02 -0.02 0.03 -0.01 40 8 0.08 -0.06 0.05 0.03 0.00 0.03 -0.02 0.03 -0.01 41 8 0.03 -0.06 0.01 0.01 0.00 0.02 -0.02 0.04 -0.01 42 6 -0.04 0.00 -0.06 0.00 0.03 -0.02 0.00 0.01 0.03 43 1 -0.05 0.11 -0.02 0.00 0.06 -0.01 0.00 -0.01 0.03 44 1 -0.09 0.05 -0.11 -0.01 0.06 -0.03 0.01 -0.01 0.04 45 1 -0.05 -0.09 -0.15 -0.01 -0.01 -0.06 0.01 0.04 0.06 46 6 -0.04 0.01 -0.04 -0.03 0.03 -0.04 0.02 -0.01 0.06 47 6 0.00 0.04 0.00 0.00 0.07 0.13 0.00 -0.03 0.03 48 6 0.00 0.01 0.02 0.06 0.06 0.13 0.02 -0.01 -0.01 49 6 -0.01 -0.02 0.01 0.03 -0.04 0.05 0.03 0.02 -0.02 50 6 -0.03 -0.02 0.00 -0.01 -0.04 0.01 0.01 0.02 -0.01 51 1 -0.05 0.01 -0.05 -0.03 0.02 -0.04 0.03 -0.04 0.07 52 1 0.03 0.01 0.02 0.14 0.03 0.05 -0.02 -0.01 -0.01 53 1 0.01 -0.03 0.00 0.12 -0.07 0.00 0.00 0.02 0.00 54 1 -0.06 -0.03 0.01 -0.03 -0.08 0.01 0.05 0.04 -0.02 55 1 0.00 0.06 0.01 -0.02 0.17 0.17 0.00 -0.06 0.02 56 8 0.00 0.04 -0.04 0.02 0.10 -0.02 -0.03 -0.04 0.06 57 8 0.00 0.03 0.00 0.00 -0.05 0.11 0.00 -0.02 0.03 58 8 -0.02 0.02 0.01 0.14 0.22 0.16 0.10 -0.02 0.02 59 1 -0.01 0.05 0.00 0.18 0.31 0.20 0.09 -0.06 0.07 60 8 -0.05 -0.03 0.00 -0.08 -0.06 0.00 0.09 0.03 0.00 61 1 -0.02 -0.02 0.01 -0.09 -0.06 -0.02 0.02 0.00 -0.02 62 6 -0.04 0.01 -0.03 -0.04 0.03 -0.04 0.07 0.00 0.02 63 8 -0.05 -0.04 0.01 -0.05 -0.02 -0.01 0.09 0.04 -0.03 64 8 -0.02 0.04 -0.03 0.00 0.06 -0.05 0.05 -0.03 0.01 65 6 0.05 -0.05 0.02 0.07 -0.04 0.06 -0.07 0.05 0.00 66 1 0.06 -0.06 0.02 0.08 -0.02 0.07 -0.09 0.11 0.02 67 1 0.09 0.03 0.06 0.12 0.03 0.12 -0.12 -0.07 -0.03 68 1 0.10 -0.11 0.00 0.12 -0.14 0.04 -0.12 0.12 0.03 69 6 0.00 0.00 0.00 0.02 -0.02 -0.05 0.01 0.00 -0.01 70 6 0.00 -0.01 0.00 0.01 0.01 -0.03 0.01 0.00 -0.01 71 6 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 72 6 0.02 -0.01 0.01 -0.06 0.00 -0.01 -0.02 0.00 -0.01 73 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.02 -0.01 0.01 74 1 -0.01 0.00 0.00 0.06 -0.02 -0.08 0.02 0.00 -0.02 75 1 -0.01 -0.02 0.01 0.01 -0.01 -0.04 0.01 0.00 -0.02 76 1 0.04 -0.02 -0.01 -0.13 0.10 0.11 -0.04 0.04 0.03 77 1 -0.01 0.00 -0.01 0.11 -0.06 0.05 0.04 -0.02 0.01 78 1 -0.01 -0.01 0.01 0.02 0.04 -0.05 0.01 0.01 -0.02 79 8 0.00 0.00 0.01 0.00 -0.01 -0.08 0.01 0.00 -0.02 80 8 -0.01 -0.01 0.00 0.02 0.04 0.03 0.01 0.01 0.01 81 1 0.00 -0.01 -0.01 -0.01 0.02 0.05 -0.01 0.02 0.01 82 8 -0.01 0.01 -0.01 -0.01 -0.04 0.02 0.00 -0.02 0.00 83 1 0.03 -0.03 0.02 -0.10 0.05 -0.06 -0.06 0.06 -0.05 84 8 0.05 -0.01 0.04 -0.24 -0.03 -0.19 -0.08 -0.01 -0.06 85 1 0.05 0.02 0.05 -0.15 -0.02 -0.32 -0.07 -0.05 -0.10 86 6 0.01 0.00 0.00 0.00 -0.03 -0.05 0.01 -0.01 -0.01 87 8 0.01 0.01 0.00 0.00 -0.06 -0.05 0.00 -0.01 -0.02 88 8 0.01 -0.01 0.00 0.01 -0.04 -0.03 0.01 -0.01 0.00 89 1 0.00 0.01 0.00 0.00 -0.05 -0.08 0.00 -0.01 -0.03 37 38 39 A A A Frequencies -- 208.4662 213.5775 214.7014 Red. masses -- 3.0487 1.6141 8.0457 Frc consts -- 0.0781 0.0434 0.2185 IR Inten -- 1.1646 10.5515 9.7257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.02 0.04 0.04 0.02 -0.04 0.00 -0.01 2 6 -0.05 0.01 0.00 0.02 -0.03 0.00 -0.02 0.01 -0.01 3 6 -0.05 0.01 0.02 0.02 -0.04 -0.01 -0.03 0.00 0.02 4 6 -0.06 0.00 -0.01 0.02 -0.01 -0.01 -0.04 -0.01 0.00 5 6 -0.09 0.02 -0.01 0.04 0.02 0.00 -0.05 -0.02 -0.01 6 1 -0.04 0.04 0.03 0.04 -0.02 -0.01 -0.03 0.04 0.02 7 1 -0.07 0.00 -0.04 0.06 0.01 -0.02 -0.05 -0.02 0.00 8 1 -0.09 0.05 -0.01 0.03 0.00 -0.01 -0.05 -0.02 -0.01 9 1 -0.01 0.02 -0.04 0.01 -0.08 0.06 0.00 0.00 -0.01 10 8 -0.11 -0.02 -0.03 0.05 0.06 0.03 -0.03 0.01 -0.01 11 8 -0.03 0.01 0.04 0.01 -0.01 -0.02 -0.02 0.05 -0.01 12 8 -0.02 -0.02 0.05 0.02 -0.08 0.04 0.00 -0.04 0.06 13 1 -0.03 -0.01 0.02 0.01 -0.04 0.03 -0.02 -0.02 0.02 14 8 -0.02 -0.02 -0.02 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 15 1 0.08 -0.23 0.07 -0.13 0.23 -0.07 0.05 -0.17 0.05 16 6 -0.03 0.00 0.00 0.01 0.02 -0.01 -0.02 0.00 0.00 17 8 0.00 0.01 -0.04 -0.03 -0.01 -0.02 0.00 0.01 -0.01 18 8 0.03 0.01 0.06 -0.01 0.00 -0.02 0.00 0.01 0.02 19 6 0.04 0.03 -0.04 0.01 0.02 -0.03 0.00 0.03 -0.02 20 1 0.47 0.11 0.16 0.50 0.10 0.19 0.11 0.04 0.01 21 1 -0.22 -0.31 0.14 -0.30 -0.36 0.18 -0.06 -0.04 0.02 22 1 -0.10 0.29 -0.38 -0.14 0.30 -0.43 -0.03 0.09 -0.10 23 6 0.03 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.02 24 6 0.05 0.01 0.02 -0.01 -0.01 -0.01 0.03 -0.03 0.03 25 6 0.05 0.00 0.03 -0.01 0.00 -0.02 0.05 -0.01 0.02 26 6 0.05 -0.01 -0.01 -0.01 0.01 0.00 0.06 0.01 -0.02 27 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.01 0.02 -0.02 28 1 0.02 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.01 -0.01 29 1 0.03 0.00 0.02 0.00 -0.01 -0.01 0.05 -0.01 -0.02 30 1 0.03 0.03 -0.06 0.01 -0.01 0.03 0.03 0.03 -0.05 31 1 0.04 0.01 0.03 -0.01 0.01 -0.02 0.01 0.03 -0.01 32 1 0.04 0.02 0.03 -0.01 -0.02 -0.01 0.07 -0.03 0.04 33 8 0.05 0.02 0.01 0.00 -0.02 0.01 0.01 -0.01 -0.01 34 8 0.05 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.09 0.05 35 8 0.09 0.01 0.03 -0.04 -0.01 -0.02 0.07 0.05 0.03 36 1 0.09 0.06 0.01 -0.04 -0.03 0.00 0.08 -0.03 -0.02 37 8 0.14 -0.07 -0.05 -0.06 0.05 0.02 0.14 0.00 -0.04 38 1 0.07 -0.11 -0.01 -0.02 0.07 -0.01 0.13 0.00 -0.04 39 6 0.04 0.01 -0.03 -0.01 0.00 0.02 0.03 -0.03 -0.01 40 8 0.02 -0.02 -0.03 -0.02 0.02 0.01 0.04 -0.05 0.00 41 8 0.04 0.02 -0.02 -0.01 -0.01 0.01 0.03 -0.03 0.00 42 6 -0.04 -0.03 0.02 0.02 0.02 0.00 -0.03 -0.03 -0.02 43 1 -0.04 0.00 0.04 0.02 -0.01 -0.02 -0.03 0.03 0.00 44 1 -0.06 -0.09 0.02 0.04 0.03 0.01 -0.05 -0.03 -0.04 45 1 -0.05 -0.01 0.04 0.02 0.02 0.00 -0.05 -0.06 -0.04 46 6 0.01 0.00 -0.03 0.00 0.00 0.00 -0.04 0.04 0.03 47 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.09 0.02 48 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.00 49 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.03 -0.02 -0.01 50 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 51 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.02 -0.01 0.09 52 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 0.03 0.06 53 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 54 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 55 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.05 0.01 56 8 0.04 0.01 -0.04 -0.01 0.00 0.00 -0.14 0.05 0.09 57 8 0.01 -0.04 0.00 0.00 0.01 0.00 -0.10 0.18 -0.03 58 8 -0.06 0.04 0.00 0.01 0.00 0.00 0.09 -0.07 0.02 59 1 -0.05 0.05 -0.04 0.01 -0.01 0.01 0.09 -0.08 0.10 60 8 -0.07 0.00 0.00 0.01 0.00 0.00 0.17 -0.07 0.03 61 1 0.00 0.04 0.01 0.00 -0.01 0.00 0.03 -0.16 0.05 62 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.02 0.06 -0.04 63 8 -0.06 -0.02 0.03 0.01 0.00 0.00 0.07 0.05 -0.07 64 8 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.08 -0.05 65 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.04 0.08 66 1 0.04 -0.07 -0.04 0.00 0.01 0.01 0.00 0.16 0.14 67 1 0.06 0.05 -0.01 0.00 -0.01 0.00 -0.03 -0.04 0.10 68 1 0.06 -0.04 -0.04 -0.01 0.00 0.01 -0.04 -0.01 0.12 69 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.18 -0.02 -0.03 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 72 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 73 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.06 -0.04 74 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.20 -0.01 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 0.03 76 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.04 77 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.18 0.08 -0.05 78 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.09 -0.03 79 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.17 -0.04 -0.02 80 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.07 0.05 81 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.07 -0.14 0.09 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 83 1 0.02 -0.02 0.02 0.00 0.00 0.00 0.09 -0.08 0.07 84 8 0.02 0.01 0.01 0.00 0.00 0.00 0.05 0.08 0.05 85 1 0.02 0.02 0.02 0.00 0.00 0.00 0.02 0.11 0.10 86 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.09 -0.06 87 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.04 0.01 88 8 -0.03 0.04 0.01 0.00 0.00 0.00 0.13 -0.27 -0.14 89 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.06 0.13 0.08 40 41 42 A A A Frequencies -- 226.0525 227.8855 233.4272 Red. masses -- 5.6793 1.4983 4.7471 Frc consts -- 0.1710 0.0458 0.1524 IR Inten -- 13.6149 112.9382 15.0175 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 2 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 5 6 0.02 -0.01 -0.01 -0.01 0.03 0.02 -0.01 0.01 0.01 6 1 0.01 0.02 0.00 -0.02 -0.01 0.00 -0.02 0.03 0.01 7 1 0.01 0.00 0.03 -0.02 0.00 -0.04 -0.03 -0.01 -0.02 8 1 0.02 -0.02 0.00 -0.01 0.04 0.02 0.00 0.00 0.03 9 1 0.01 0.01 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.02 10 8 0.03 0.01 0.00 -0.03 -0.02 -0.01 -0.01 -0.01 -0.02 11 8 0.02 -0.03 0.00 -0.01 0.02 0.00 0.01 0.03 -0.01 12 8 -0.04 0.01 0.02 -0.01 0.02 -0.02 -0.06 0.02 0.02 13 1 -0.04 0.03 0.04 0.00 0.00 -0.01 -0.05 0.03 0.04 14 8 -0.07 0.03 0.01 0.08 -0.06 0.01 0.00 -0.04 0.02 15 1 0.13 -0.35 0.24 -0.34 0.79 -0.45 -0.27 0.52 -0.26 16 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.02 -0.04 0.00 -0.02 0.03 0.00 0.00 0.00 19 6 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.03 -0.02 0.01 -0.02 0.00 0.00 21 1 -0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 0.00 22 1 -0.01 0.01 -0.02 0.02 -0.03 0.05 0.00 -0.01 0.02 23 6 0.03 0.00 0.02 -0.01 0.00 -0.01 0.03 -0.01 0.01 24 6 0.01 0.04 0.04 0.01 0.00 0.01 0.02 0.03 0.03 25 6 -0.03 0.02 0.03 0.01 0.00 0.00 0.00 0.02 0.04 26 6 -0.03 -0.02 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 27 6 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 28 1 0.01 -0.03 0.03 -0.02 0.00 0.00 -0.01 -0.04 0.03 29 1 -0.05 0.03 0.03 0.01 0.00 0.00 -0.01 0.02 0.04 30 1 -0.04 -0.03 0.01 0.01 0.01 0.00 -0.02 0.00 -0.02 31 1 0.02 -0.04 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 32 1 -0.05 0.05 0.03 0.01 0.00 0.01 -0.05 0.04 0.02 33 8 0.05 0.01 0.05 0.01 0.00 0.00 0.07 -0.01 0.06 34 8 0.06 0.07 -0.03 0.01 0.00 0.01 0.06 0.09 -0.03 35 8 -0.10 0.04 0.05 0.00 0.01 0.00 -0.04 0.04 0.05 36 1 -0.12 0.16 0.16 0.00 0.00 0.00 -0.06 0.14 0.13 37 8 -0.06 -0.05 0.00 0.01 0.02 0.00 0.04 -0.04 -0.02 38 1 -0.13 -0.07 0.04 0.02 0.03 -0.01 -0.08 -0.06 0.02 39 6 0.00 0.02 -0.02 0.01 -0.01 -0.01 0.02 0.00 -0.02 40 8 -0.03 0.02 -0.04 0.02 -0.02 0.00 0.00 -0.01 -0.04 41 8 -0.01 0.03 -0.02 0.01 -0.01 0.00 0.02 0.01 -0.03 42 6 0.00 -0.01 0.04 -0.01 -0.01 0.00 -0.02 -0.03 0.02 43 1 0.00 -0.05 0.04 -0.01 0.01 0.00 -0.02 -0.03 0.04 44 1 0.01 -0.06 0.05 -0.02 -0.01 -0.01 -0.03 -0.08 0.03 45 1 0.01 0.04 0.09 -0.02 -0.02 -0.01 -0.02 0.01 0.06 46 6 0.02 -0.04 -0.06 0.01 0.00 -0.01 -0.02 -0.04 0.01 47 6 -0.06 -0.06 0.05 -0.01 -0.01 0.00 0.00 0.03 0.02 48 6 0.01 -0.01 -0.05 -0.01 0.00 -0.01 0.03 0.02 0.00 49 6 0.02 0.04 -0.07 0.00 0.00 -0.01 0.01 0.03 -0.02 50 6 0.01 0.02 -0.08 0.01 0.00 0.00 0.00 0.02 -0.06 51 1 0.03 -0.01 -0.05 0.00 0.01 -0.03 0.07 -0.06 0.08 52 1 -0.06 -0.02 -0.08 -0.01 -0.01 -0.01 0.00 0.02 0.00 53 1 -0.04 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.02 54 1 0.00 0.06 -0.07 0.00 0.00 0.00 0.00 0.03 -0.06 55 1 -0.16 -0.03 0.06 -0.04 0.00 0.01 0.09 -0.02 -0.01 56 8 0.01 -0.03 -0.04 0.03 0.01 -0.02 -0.16 -0.04 0.08 57 8 -0.04 -0.16 0.13 -0.01 -0.06 0.02 0.01 0.22 -0.03 58 8 0.18 0.02 0.01 0.00 0.00 0.00 0.09 0.01 0.02 59 1 0.15 -0.05 0.11 0.00 -0.01 0.00 0.09 0.03 0.07 60 8 0.11 0.13 -0.02 0.01 0.00 0.00 0.02 0.13 0.00 61 1 0.15 0.16 -0.04 -0.01 -0.01 -0.01 0.16 0.21 0.00 62 6 -0.06 -0.06 0.00 0.00 0.00 0.00 -0.05 -0.06 -0.01 63 8 -0.10 -0.08 0.04 -0.01 0.00 0.01 -0.05 -0.08 0.00 64 8 -0.09 -0.06 0.02 0.00 0.00 0.00 -0.07 -0.07 0.00 65 6 0.03 -0.09 -0.05 0.01 0.00 0.00 0.00 -0.09 -0.02 66 1 0.05 -0.18 -0.09 0.01 -0.01 -0.01 0.01 -0.11 -0.03 67 1 0.07 0.03 -0.06 0.01 0.02 0.00 0.02 -0.05 -0.02 68 1 0.07 -0.10 -0.08 0.01 0.00 -0.01 0.02 -0.10 -0.03 69 6 -0.05 -0.01 -0.01 -0.02 0.00 0.00 0.03 0.00 -0.02 70 6 -0.03 0.05 -0.03 -0.01 0.02 -0.01 0.03 -0.04 0.02 71 6 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 72 6 0.01 0.04 -0.01 0.00 0.01 -0.01 0.02 -0.03 0.03 73 6 -0.01 -0.02 0.08 -0.01 0.00 0.02 0.02 0.02 -0.05 74 1 0.02 0.00 -0.06 0.00 0.00 -0.01 -0.02 -0.01 0.01 75 1 0.01 0.07 0.03 0.00 0.03 0.01 -0.01 -0.08 0.00 76 1 0.03 0.03 -0.03 0.01 0.00 -0.02 -0.01 0.00 0.07 77 1 0.08 0.03 0.16 0.01 0.01 0.04 -0.04 -0.03 -0.11 78 1 -0.03 0.12 -0.06 -0.01 0.03 -0.02 0.02 -0.07 0.04 79 8 -0.09 0.01 -0.07 -0.03 0.00 -0.01 0.06 -0.02 0.02 80 8 0.03 0.04 0.04 0.00 0.01 0.01 0.00 -0.03 -0.03 81 1 0.04 -0.03 0.09 0.01 -0.01 0.03 -0.02 0.02 -0.06 82 8 0.03 -0.01 0.03 0.01 -0.01 0.01 -0.02 0.03 -0.05 83 1 0.08 -0.10 0.09 0.03 -0.04 0.04 -0.05 0.13 -0.11 84 8 0.08 0.13 0.01 0.03 0.05 0.01 -0.09 -0.15 -0.01 85 1 0.05 0.09 0.04 0.02 0.04 0.02 -0.06 -0.14 -0.06 86 6 -0.03 -0.03 -0.03 -0.01 -0.01 0.00 0.04 0.00 0.00 87 8 0.02 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 88 8 0.01 -0.08 -0.08 -0.01 -0.01 -0.02 0.04 0.00 0.05 89 1 -0.03 0.04 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.06 43 44 45 A A A Frequencies -- 245.7964 257.7772 277.7970 Red. masses -- 5.0267 6.7564 5.8554 Frc consts -- 0.1789 0.2645 0.2662 IR Inten -- 3.6380 33.9927 9.8076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.12 -0.01 0.01 0.02 0.00 0.00 2 6 -0.05 -0.02 -0.01 -0.03 -0.05 0.05 -0.01 0.00 -0.01 3 6 0.00 -0.02 0.00 0.04 -0.03 -0.01 -0.01 0.01 0.00 4 6 0.01 0.01 0.01 0.04 0.04 -0.03 0.00 0.00 0.01 5 6 -0.04 -0.03 -0.01 -0.05 0.08 -0.01 0.00 -0.01 0.00 6 1 -0.03 -0.04 -0.01 0.05 -0.15 -0.03 -0.01 0.02 0.00 7 1 -0.02 -0.01 0.01 0.08 0.05 -0.06 -0.02 -0.01 0.01 8 1 -0.06 -0.04 -0.04 -0.05 0.19 -0.03 0.00 -0.03 0.00 9 1 -0.07 -0.05 0.05 -0.02 -0.02 0.00 -0.03 0.00 0.01 10 8 -0.03 0.04 0.03 -0.13 -0.11 0.02 0.02 0.03 0.00 11 8 -0.07 0.06 -0.07 -0.02 -0.10 0.06 -0.01 0.00 -0.03 12 8 0.17 -0.08 -0.02 0.06 0.04 -0.14 0.02 -0.01 0.01 13 1 0.13 -0.10 -0.14 0.10 -0.04 -0.12 0.01 -0.01 0.00 14 8 0.11 0.01 -0.04 0.07 0.07 -0.06 0.01 -0.01 0.00 15 1 0.24 -0.32 0.03 0.25 -0.33 0.09 0.00 0.01 -0.01 16 6 -0.02 -0.01 0.04 -0.06 -0.02 0.05 0.01 0.00 0.00 17 8 0.00 -0.01 0.02 0.02 0.00 -0.01 0.00 0.00 0.01 18 8 -0.01 -0.03 0.07 0.01 -0.05 0.15 0.00 0.00 -0.01 19 6 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.01 20 1 0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.00 21 1 -0.02 0.02 0.01 0.04 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.01 0.02 -0.01 0.03 0.00 0.02 0.00 -0.01 0.01 23 6 -0.09 -0.02 -0.03 0.05 -0.01 0.02 -0.02 0.01 -0.01 24 6 -0.06 0.00 0.02 0.09 -0.02 0.00 -0.02 0.00 0.00 25 6 -0.03 0.02 0.05 0.03 0.01 -0.09 -0.02 -0.01 0.02 26 6 -0.01 0.03 0.00 0.01 0.05 -0.04 -0.02 -0.02 0.01 27 6 -0.07 0.03 -0.08 0.03 0.02 -0.02 -0.02 -0.01 -0.01 28 1 -0.11 0.02 -0.01 -0.01 -0.04 0.04 -0.01 0.02 -0.01 29 1 -0.03 0.02 -0.02 0.08 0.00 -0.05 -0.04 0.00 0.01 30 1 -0.05 0.01 -0.02 0.11 -0.01 0.08 -0.03 -0.02 0.00 31 1 -0.10 0.06 -0.08 0.08 0.06 0.02 -0.04 -0.03 -0.02 32 1 -0.10 0.02 0.02 0.10 -0.07 -0.03 -0.03 0.02 0.01 33 8 -0.08 0.01 -0.01 0.15 -0.08 0.07 -0.04 0.02 -0.02 34 8 -0.04 0.01 -0.03 0.10 0.06 0.03 -0.01 -0.01 -0.02 35 8 -0.02 0.13 0.08 -0.09 -0.05 -0.09 0.01 0.02 0.03 36 1 -0.03 0.19 0.10 -0.11 -0.07 0.01 0.01 0.07 0.03 37 8 0.12 0.19 0.04 -0.21 0.22 0.09 0.02 -0.03 0.00 38 1 0.42 0.29 -0.12 0.16 0.34 -0.10 0.01 -0.03 0.01 39 6 -0.01 -0.08 0.00 0.03 0.01 -0.02 -0.01 0.00 0.01 40 8 0.04 -0.10 0.03 0.01 0.00 -0.03 -0.01 0.00 0.01 41 8 0.03 -0.13 0.00 0.01 0.02 -0.04 -0.01 0.00 0.02 42 6 -0.03 -0.06 -0.07 -0.01 -0.01 0.03 0.01 0.01 -0.01 43 1 -0.04 0.02 -0.06 -0.02 -0.01 0.05 0.01 0.00 -0.02 44 1 -0.05 -0.02 -0.09 -0.03 -0.06 0.03 0.01 0.03 -0.01 45 1 -0.06 -0.13 -0.13 -0.01 0.02 0.06 0.01 -0.01 -0.02 46 6 -0.01 -0.01 0.00 0.04 -0.01 -0.02 0.03 -0.01 -0.03 47 6 -0.02 -0.03 0.02 0.03 0.03 -0.02 0.05 -0.02 -0.02 48 6 -0.02 0.00 -0.02 0.03 0.01 0.02 0.01 -0.01 0.00 49 6 -0.01 0.04 -0.04 0.02 -0.01 0.02 0.01 -0.01 0.02 50 6 -0.02 0.03 -0.04 0.05 -0.01 0.02 0.01 -0.01 -0.01 51 1 -0.01 -0.02 0.01 0.06 0.00 0.00 -0.01 0.01 -0.06 52 1 -0.07 0.00 -0.03 0.06 0.01 0.03 0.03 -0.01 -0.01 53 1 -0.04 0.02 -0.01 0.05 -0.01 0.00 0.03 -0.01 0.00 54 1 -0.01 0.06 -0.04 0.03 -0.02 0.02 0.01 -0.02 -0.01 55 1 -0.05 -0.04 0.01 0.08 0.03 -0.02 0.01 0.00 -0.01 56 8 -0.03 -0.03 0.01 0.02 0.02 0.00 0.09 -0.01 -0.07 57 8 -0.01 -0.04 0.04 0.02 0.09 -0.05 0.06 -0.04 0.03 58 8 0.05 0.00 0.00 -0.02 0.02 0.01 -0.06 0.01 -0.02 59 1 0.04 -0.03 0.04 -0.02 0.02 -0.03 -0.09 -0.06 -0.11 60 8 0.03 0.11 -0.01 -0.04 -0.04 0.00 -0.06 0.01 -0.01 61 1 0.00 0.11 -0.06 0.06 0.01 0.04 -0.03 0.04 -0.03 62 6 0.00 -0.02 0.01 -0.02 -0.02 -0.01 0.03 -0.02 0.03 63 8 0.00 -0.01 0.00 -0.04 -0.03 0.01 0.01 -0.01 0.04 64 8 0.00 -0.02 0.01 -0.05 -0.04 0.00 0.03 0.00 0.05 65 6 -0.01 -0.01 -0.02 0.02 -0.04 0.00 -0.03 0.00 -0.05 66 1 -0.02 -0.02 -0.02 0.04 -0.06 -0.01 -0.05 -0.06 -0.08 67 1 -0.02 -0.02 -0.02 0.04 0.01 0.00 -0.04 -0.02 -0.07 68 1 -0.02 0.01 -0.02 0.04 -0.06 -0.01 -0.03 0.08 -0.07 69 6 0.04 0.01 0.00 -0.04 -0.01 0.00 -0.05 -0.02 0.01 70 6 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.04 0.07 0.04 71 6 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.03 0.16 0.07 72 6 0.01 -0.02 0.00 -0.01 0.02 0.01 0.02 0.10 0.07 73 6 0.02 -0.02 0.02 -0.02 0.03 -0.02 0.06 0.05 0.05 74 1 0.04 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.03 -0.04 75 1 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.02 0.16 0.10 76 1 0.02 0.00 0.00 -0.02 0.01 0.03 0.01 0.12 0.11 77 1 0.06 -0.02 0.03 -0.07 0.04 -0.04 0.06 0.13 0.11 78 1 0.03 -0.01 -0.01 -0.04 0.02 0.02 -0.08 0.15 0.05 79 8 0.04 0.01 -0.01 -0.04 -0.01 0.01 -0.11 0.00 -0.02 80 8 0.01 0.02 -0.01 0.00 -0.04 0.01 0.07 -0.07 0.06 81 1 -0.01 0.04 -0.01 0.03 -0.06 0.01 0.10 -0.08 0.05 82 8 0.00 -0.01 0.00 0.00 0.04 -0.01 0.14 0.22 -0.19 83 1 -0.02 0.02 -0.03 0.05 0.02 0.02 0.24 0.50 -0.26 84 8 0.01 -0.02 -0.01 -0.03 0.00 0.01 -0.14 -0.20 0.10 85 1 0.00 -0.04 -0.01 -0.02 0.02 0.00 -0.10 -0.16 0.04 86 6 0.02 0.02 0.01 -0.02 -0.03 -0.01 -0.05 -0.05 -0.02 87 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 0.02 88 8 0.00 0.04 0.03 0.01 -0.06 -0.04 -0.02 -0.10 -0.09 89 1 0.02 -0.02 -0.03 -0.02 0.02 0.03 -0.06 0.04 0.05 46 47 48 A A A Frequencies -- 284.3309 291.6956 297.0130 Red. masses -- 4.4603 5.4301 3.0230 Frc consts -- 0.2125 0.2722 0.1571 IR Inten -- 12.0699 7.1782 17.0917 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.03 -0.03 0.00 -0.01 0.01 2 6 -0.01 0.00 -0.01 0.08 0.00 0.07 -0.01 0.00 -0.01 3 6 -0.01 0.01 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.02 -0.01 -0.02 0.00 0.00 0.01 5 6 0.00 -0.01 0.00 0.02 0.02 -0.01 -0.01 -0.02 0.01 6 1 -0.02 0.02 0.00 0.08 -0.06 0.03 -0.02 0.00 0.00 7 1 -0.02 0.00 0.01 0.07 0.01 -0.02 -0.01 -0.01 0.02 8 1 0.00 -0.03 0.00 0.05 0.07 0.02 -0.01 -0.01 0.01 9 1 -0.03 0.00 0.01 0.20 0.01 -0.01 -0.03 0.01 -0.01 10 8 0.01 0.03 0.00 -0.01 -0.11 0.01 -0.01 -0.01 -0.01 11 8 -0.02 0.00 -0.03 0.08 0.10 0.20 -0.01 -0.03 -0.03 12 8 0.02 -0.01 0.01 -0.08 0.03 0.00 0.01 0.01 -0.01 13 1 0.01 -0.01 -0.01 -0.07 0.05 0.04 0.01 0.00 -0.02 14 8 0.01 -0.01 0.00 -0.08 0.01 0.01 0.02 0.01 0.00 15 1 0.01 0.00 -0.01 -0.08 0.06 0.07 0.02 -0.01 -0.02 16 6 0.01 0.00 0.00 -0.01 0.01 -0.04 -0.01 0.00 0.02 17 8 0.00 -0.01 0.01 0.01 0.02 -0.04 -0.01 0.00 0.02 18 8 0.00 0.00 -0.01 0.01 0.04 -0.04 -0.01 -0.01 0.02 19 6 0.00 -0.01 0.01 0.02 0.02 -0.04 -0.01 0.03 -0.02 20 1 -0.01 -0.01 0.00 0.06 0.03 -0.01 0.02 0.02 -0.04 21 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.04 -0.01 22 1 0.00 -0.01 0.01 0.01 0.04 -0.06 -0.01 0.05 -0.03 23 6 -0.02 0.01 -0.01 0.02 -0.04 0.05 0.01 0.00 0.00 24 6 -0.01 0.01 0.00 -0.02 -0.02 -0.02 0.01 0.01 0.01 25 6 -0.02 -0.01 0.02 0.05 0.06 -0.03 -0.01 0.00 -0.01 26 6 -0.02 -0.02 0.01 0.08 0.13 -0.01 -0.01 -0.02 -0.01 27 6 -0.02 -0.01 -0.02 0.09 0.09 0.17 0.00 -0.01 -0.04 28 1 -0.01 0.02 -0.01 0.12 -0.13 -0.02 -0.03 0.01 0.03 29 1 -0.04 0.00 0.01 0.19 0.03 0.02 -0.03 0.00 -0.01 30 1 -0.03 -0.02 0.00 0.11 0.17 -0.01 -0.02 -0.03 0.00 31 1 -0.03 -0.03 -0.03 0.11 0.18 0.21 -0.01 -0.02 -0.04 32 1 -0.03 0.02 0.01 -0.02 -0.04 -0.04 0.02 -0.01 0.00 33 8 -0.03 0.02 -0.01 -0.08 0.01 -0.01 0.06 -0.03 0.03 34 8 0.01 0.01 -0.02 -0.04 -0.06 -0.04 0.00 0.04 0.04 35 8 0.00 0.02 0.03 -0.18 0.00 -0.02 0.07 -0.03 -0.03 36 1 0.00 0.09 0.04 -0.22 0.03 0.20 0.10 -0.17 -0.16 37 8 0.02 -0.02 0.00 0.00 0.06 -0.03 -0.01 0.01 0.00 38 1 0.01 -0.02 0.01 -0.02 0.01 0.03 -0.01 0.02 -0.02 39 6 -0.01 0.00 0.01 0.01 -0.07 -0.04 0.01 0.02 0.00 40 8 -0.01 0.01 0.01 0.03 -0.09 -0.04 0.00 0.02 -0.01 41 8 -0.01 0.01 0.02 0.05 -0.15 -0.08 0.00 0.03 0.00 42 6 0.01 0.01 -0.01 -0.05 -0.09 -0.01 0.00 0.02 0.02 43 1 0.01 0.00 -0.01 -0.06 -0.03 0.02 0.00 0.01 0.03 44 1 0.01 0.03 0.00 -0.08 -0.13 -0.03 0.00 0.00 0.02 45 1 0.01 0.00 -0.01 -0.07 -0.09 -0.01 0.00 0.03 0.04 46 6 0.02 -0.02 -0.01 -0.02 0.01 -0.01 -0.04 0.02 0.02 47 6 0.07 0.02 -0.03 -0.03 -0.02 0.01 -0.07 -0.04 0.02 48 6 0.04 0.01 0.02 -0.02 -0.02 -0.01 -0.05 -0.01 -0.06 49 6 0.02 0.00 0.02 -0.01 -0.02 -0.01 -0.03 0.02 -0.03 50 6 0.01 -0.01 -0.01 -0.02 -0.02 -0.03 -0.03 0.03 0.02 51 1 0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.03 0.01 0.03 52 1 0.06 0.01 0.02 -0.01 -0.03 -0.02 -0.09 -0.01 -0.05 53 1 0.06 -0.02 0.00 -0.02 -0.03 0.01 -0.08 0.05 -0.01 54 1 0.02 -0.02 -0.01 -0.01 -0.03 -0.04 -0.05 0.05 0.03 55 1 0.11 0.01 -0.03 -0.07 -0.01 0.01 -0.16 -0.06 0.01 56 8 0.05 0.00 -0.02 -0.04 -0.01 -0.01 -0.08 -0.02 0.03 57 8 0.07 0.08 -0.03 -0.01 -0.03 0.05 -0.03 -0.06 0.11 58 8 -0.04 0.01 -0.01 -0.04 -0.01 -0.02 -0.04 -0.05 -0.06 59 1 -0.07 -0.04 -0.09 -0.05 -0.02 -0.05 -0.07 -0.12 -0.06 60 8 -0.06 0.03 -0.01 0.00 0.01 0.00 0.07 -0.05 0.01 61 1 0.00 0.07 -0.03 0.03 0.03 -0.01 0.01 -0.10 0.06 62 6 0.03 -0.04 0.03 0.01 0.03 0.00 -0.05 0.05 -0.04 63 8 0.02 -0.04 0.04 0.02 0.03 0.00 -0.04 0.04 -0.05 64 8 0.02 -0.03 0.04 0.04 0.06 0.01 -0.05 0.03 -0.06 65 6 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.06 0.03 0.07 66 1 -0.06 -0.08 -0.08 -0.02 0.04 0.00 0.08 0.10 0.11 67 1 -0.05 -0.05 -0.07 -0.02 0.01 0.00 0.09 0.08 0.12 68 1 -0.04 0.06 -0.07 -0.02 0.05 0.00 0.08 -0.09 0.08 69 6 0.00 -0.06 -0.02 0.02 -0.01 -0.01 0.03 -0.01 -0.02 70 6 0.01 -0.03 0.10 0.02 0.00 0.03 0.05 0.00 0.03 71 6 0.06 -0.01 0.10 0.03 0.00 0.03 0.05 0.00 0.04 72 6 0.03 0.03 0.07 0.03 0.01 0.03 0.05 0.00 0.05 73 6 0.03 0.02 0.01 0.02 -0.01 0.03 0.03 -0.02 0.06 74 1 -0.02 -0.10 -0.04 0.02 -0.03 -0.03 0.04 -0.04 -0.05 75 1 0.04 -0.09 0.05 0.02 -0.02 0.02 0.04 -0.04 0.03 76 1 -0.02 0.02 0.15 0.02 0.01 0.05 0.03 0.02 0.07 77 1 -0.02 -0.01 -0.03 0.05 -0.01 0.05 0.10 -0.02 0.08 78 1 -0.08 -0.06 0.20 0.00 0.00 0.05 0.02 -0.01 0.07 79 8 0.04 -0.07 0.01 0.03 -0.01 0.00 0.06 -0.01 0.00 80 8 -0.11 0.00 -0.04 -0.01 0.02 -0.01 0.00 0.04 -0.01 81 1 -0.12 0.14 -0.15 -0.05 0.10 -0.05 -0.10 0.18 -0.07 82 8 -0.08 0.09 0.15 0.01 0.04 0.00 0.03 0.05 -0.01 83 1 -0.49 0.42 -0.16 -0.18 0.32 -0.20 -0.29 0.53 -0.35 84 8 0.01 0.22 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 85 1 0.04 0.15 -0.13 0.00 -0.03 -0.02 -0.01 -0.10 -0.01 86 6 -0.03 -0.07 -0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 87 8 -0.02 -0.08 -0.06 0.00 -0.03 -0.03 0.00 -0.05 -0.05 88 8 0.00 -0.11 -0.10 0.00 -0.01 -0.01 0.01 -0.01 0.00 89 1 -0.03 -0.07 -0.08 0.00 -0.03 -0.05 0.01 -0.06 -0.09 49 50 51 A A A Frequencies -- 298.6098 307.7039 312.1846 Red. masses -- 3.8382 3.7008 4.1342 Frc consts -- 0.2016 0.2064 0.2374 IR Inten -- 4.8562 26.7030 24.4788 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.13 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 2 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.02 3 6 -0.01 0.02 0.06 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 -0.06 0.11 0.00 0.00 0.00 0.00 0.00 -0.03 5 6 0.01 -0.16 0.04 0.00 0.00 0.00 0.00 0.04 -0.01 6 1 -0.09 -0.02 0.03 0.00 0.00 0.00 0.05 0.00 0.01 7 1 -0.04 -0.07 0.20 0.00 0.00 0.00 0.03 0.01 -0.05 8 1 0.04 -0.15 0.10 0.00 0.00 0.00 0.00 0.07 -0.01 9 1 0.01 0.07 -0.10 0.01 0.00 0.00 0.00 0.01 0.00 10 8 0.02 -0.16 -0.05 0.00 0.00 0.00 -0.02 -0.03 0.01 11 8 0.02 -0.04 -0.02 0.00 0.00 0.01 0.01 -0.06 0.02 12 8 0.01 0.09 -0.06 0.00 0.00 0.00 -0.07 0.03 0.01 13 1 0.02 0.02 -0.07 0.00 0.00 0.00 -0.05 0.03 0.07 14 8 0.05 0.02 0.04 0.00 0.00 0.00 -0.03 0.00 -0.01 15 1 0.01 0.07 -0.05 -0.01 0.01 0.00 -0.04 0.03 0.01 16 6 -0.01 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 -0.02 0.02 0.08 0.00 0.00 0.00 0.01 0.01 -0.02 18 8 -0.07 0.06 -0.04 0.00 0.00 -0.01 0.01 -0.01 0.03 19 6 -0.02 0.25 -0.17 0.00 0.00 0.00 0.01 -0.02 0.01 20 1 0.22 0.16 -0.32 0.00 0.00 0.00 -0.01 -0.01 0.04 21 1 -0.19 0.32 -0.07 0.00 0.00 0.00 0.02 -0.05 0.00 22 1 -0.10 0.43 -0.32 0.00 0.00 0.00 0.01 -0.04 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 -0.08 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 25 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.03 -0.03 0.02 26 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.04 -0.03 -0.01 27 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.06 -0.03 -0.02 28 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.12 0.01 -0.11 29 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 -0.01 30 1 -0.01 -0.02 0.00 0.00 0.01 0.00 0.03 -0.05 0.01 31 1 0.00 -0.02 -0.02 0.00 0.01 0.01 0.12 -0.05 0.00 32 1 0.00 0.01 0.00 0.01 0.00 0.00 0.07 0.03 0.05 33 8 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.04 0.01 -0.11 34 8 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 -0.06 0.00 35 8 0.00 0.01 0.01 0.00 0.00 -0.01 -0.08 0.05 0.06 36 1 0.00 0.04 0.02 0.01 -0.04 -0.03 -0.11 0.26 0.24 37 8 0.00 0.01 0.01 0.00 0.00 0.00 0.04 0.03 0.03 38 1 0.11 0.03 -0.03 0.01 0.00 0.00 0.15 0.07 -0.04 39 6 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.06 -0.03 0.05 40 8 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.10 -0.08 0.06 41 8 -0.02 0.01 0.02 0.00 -0.01 0.00 -0.10 0.13 0.18 42 6 0.02 0.00 -0.02 0.00 -0.01 0.00 0.13 -0.04 -0.19 43 1 0.02 -0.02 -0.04 0.00 0.00 0.00 0.16 -0.16 -0.33 44 1 0.03 0.03 -0.01 0.00 0.00 -0.01 0.24 0.22 -0.17 45 1 0.03 -0.01 -0.03 0.00 -0.01 -0.01 0.18 -0.15 -0.32 46 6 0.01 0.00 0.00 0.01 0.00 0.02 0.02 0.01 0.00 47 6 0.01 0.01 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.01 48 6 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.02 0.00 49 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 -0.01 50 6 0.00 0.00 0.00 0.01 0.01 0.01 0.03 -0.02 -0.03 51 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.02 0.03 52 1 0.01 0.00 0.01 -0.04 0.00 -0.01 0.01 -0.02 -0.01 53 1 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.00 -0.01 0.00 54 1 0.01 -0.01 0.00 0.02 0.04 0.01 0.03 -0.01 -0.02 55 1 0.03 0.01 0.00 -0.02 -0.02 0.02 -0.03 -0.02 0.00 56 8 0.01 0.00 -0.01 0.02 0.00 0.02 -0.02 -0.01 0.02 57 8 0.01 0.01 -0.02 -0.03 -0.08 -0.01 -0.01 0.00 0.02 58 8 0.01 0.01 0.01 0.04 0.01 0.02 -0.04 0.00 -0.02 59 1 0.01 0.01 0.01 0.06 0.04 0.07 -0.04 0.01 -0.05 60 8 -0.01 0.01 0.00 0.02 0.01 0.00 -0.01 0.05 -0.01 61 1 0.00 0.02 -0.01 -0.03 -0.02 -0.02 0.07 0.10 -0.02 62 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.02 63 8 0.01 -0.01 0.01 -0.02 0.02 -0.03 -0.02 0.04 -0.02 64 8 0.01 -0.01 0.01 -0.04 -0.04 -0.04 -0.02 0.00 -0.03 65 6 -0.01 0.00 -0.01 0.04 0.02 0.05 0.04 0.03 0.04 66 1 -0.01 -0.02 -0.02 0.06 0.06 0.07 0.06 0.07 0.07 67 1 -0.01 -0.01 -0.02 0.05 0.04 0.07 0.06 0.06 0.07 68 1 -0.01 0.01 -0.01 0.04 -0.06 0.06 0.05 -0.04 0.05 69 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 70 6 -0.01 0.00 0.00 0.03 0.02 0.06 0.01 0.00 0.00 71 6 -0.01 0.00 0.00 0.05 0.12 0.03 0.00 0.00 0.00 72 6 -0.01 0.00 -0.01 -0.01 0.03 -0.05 0.00 0.00 0.00 73 6 0.00 0.00 -0.01 0.00 0.02 -0.05 0.00 0.00 0.01 74 1 -0.01 0.00 0.01 -0.04 -0.02 -0.03 0.00 0.00 -0.01 75 1 0.00 0.01 0.00 0.06 0.09 -0.03 0.00 -0.01 0.00 76 1 0.00 0.00 -0.01 -0.01 -0.02 -0.05 0.00 0.00 0.00 77 1 -0.01 0.00 -0.01 0.03 0.07 0.01 0.01 0.00 0.01 78 1 0.00 0.00 -0.01 -0.07 0.01 0.15 0.01 -0.01 0.00 79 8 -0.01 0.00 0.00 0.01 0.03 0.06 0.01 0.00 0.00 80 8 0.00 -0.01 0.00 0.02 -0.15 -0.17 0.00 0.01 0.00 81 1 0.02 -0.03 0.01 0.35 -0.27 -0.26 -0.02 0.03 -0.01 82 8 -0.01 0.00 0.00 -0.07 0.18 0.16 0.00 0.00 0.00 83 1 0.04 -0.08 0.06 0.13 -0.40 0.49 -0.03 0.06 -0.04 84 8 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 85 1 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.00 86 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 87 8 0.00 0.01 0.01 -0.01 -0.07 -0.06 0.00 -0.01 -0.01 88 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 89 1 0.00 0.01 0.01 0.00 -0.07 -0.13 0.00 -0.01 -0.01 52 53 54 A A A Frequencies -- 314.9842 326.5912 330.8718 Red. masses -- 4.6837 3.6018 1.8945 Frc consts -- 0.2738 0.2263 0.1222 IR Inten -- 13.5694 30.6239 84.1840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 7 1 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.01 8 1 0.00 0.03 0.00 0.01 0.03 0.00 0.00 -0.02 0.00 9 1 -0.03 0.00 -0.01 0.06 -0.02 0.01 -0.01 0.00 0.00 10 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 11 8 0.00 -0.05 -0.03 0.02 0.08 0.04 -0.01 -0.01 0.00 12 8 -0.02 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 13 1 -0.01 0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 0.00 14 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 0.01 -0.02 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 16 6 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.01 -0.01 19 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 23 6 0.03 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 24 6 0.03 -0.02 0.01 -0.04 0.08 -0.01 0.01 -0.02 0.00 25 6 0.01 -0.02 0.00 -0.02 0.07 -0.01 0.01 -0.01 0.00 26 6 0.01 -0.02 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.00 27 6 0.01 -0.02 -0.04 0.03 0.03 0.03 -0.01 0.00 0.00 28 1 0.00 0.01 0.01 0.01 -0.04 -0.02 0.00 0.01 0.00 29 1 0.00 -0.02 -0.02 -0.01 0.07 0.04 0.01 -0.02 -0.01 30 1 0.01 -0.04 0.01 -0.04 0.05 -0.02 0.01 0.00 0.01 31 1 0.02 -0.03 -0.04 0.04 0.03 0.04 -0.01 0.00 0.00 32 1 0.02 -0.01 0.02 -0.01 0.05 -0.02 0.01 -0.02 0.01 33 8 0.06 -0.04 0.01 0.02 0.03 0.01 -0.02 0.00 -0.01 34 8 0.02 -0.03 -0.01 -0.05 0.13 0.07 0.01 -0.04 -0.01 35 8 0.00 0.01 0.01 0.07 -0.05 -0.07 -0.02 0.01 0.01 36 1 -0.01 0.09 0.06 0.12 -0.39 -0.29 -0.03 0.08 0.07 37 8 0.00 0.02 0.01 0.00 -0.01 -0.03 -0.01 -0.01 0.01 38 1 0.01 0.04 -0.02 -0.17 -0.05 0.05 0.03 0.00 0.00 39 6 0.01 0.02 0.01 -0.03 -0.05 0.01 0.00 0.01 0.00 40 8 -0.01 0.03 0.00 -0.04 -0.10 0.02 0.01 0.02 0.00 41 8 -0.01 0.06 0.02 -0.03 0.00 0.07 0.01 -0.01 -0.02 42 6 0.01 0.02 0.01 0.04 -0.08 -0.13 -0.01 0.02 0.03 43 1 0.02 0.00 0.00 0.06 -0.12 -0.19 -0.02 0.03 0.04 44 1 0.02 0.02 0.01 0.10 0.05 -0.12 -0.02 -0.01 0.03 45 1 0.02 0.03 0.01 0.06 -0.16 -0.20 -0.02 0.03 0.04 46 6 -0.05 0.00 -0.11 -0.03 -0.01 0.02 0.03 0.00 0.02 47 6 -0.09 0.00 0.02 0.01 0.03 -0.01 0.01 0.00 -0.01 48 6 -0.03 -0.04 0.02 -0.02 0.06 -0.01 0.00 -0.01 0.02 49 6 -0.03 -0.06 0.01 -0.03 0.08 -0.01 0.01 -0.01 0.00 50 6 -0.04 -0.05 -0.06 -0.06 0.08 0.09 0.03 -0.01 0.00 51 1 -0.03 0.02 -0.11 -0.11 -0.05 -0.03 0.03 0.01 0.01 52 1 0.00 -0.05 -0.01 -0.09 0.07 0.03 0.01 -0.01 0.01 53 1 -0.06 -0.08 0.04 -0.03 0.10 -0.02 0.02 -0.01 0.00 54 1 -0.12 -0.10 -0.05 -0.07 0.11 0.10 0.05 0.00 -0.01 55 1 -0.10 0.07 0.05 0.03 0.03 -0.02 0.05 0.00 0.00 56 8 -0.09 0.00 -0.09 0.06 0.03 -0.02 0.05 0.01 0.01 57 8 -0.08 -0.03 0.02 0.00 -0.01 -0.05 -0.02 -0.02 -0.07 58 8 0.05 0.03 0.05 0.10 -0.02 0.03 0.03 0.02 0.03 59 1 0.13 0.19 0.13 0.10 -0.02 0.15 0.06 0.09 0.06 60 8 0.03 -0.05 0.04 0.04 -0.05 0.00 -0.02 0.03 0.00 61 1 0.07 -0.04 0.06 -0.11 -0.15 0.05 -0.03 0.04 -0.05 62 6 0.04 0.01 0.03 0.00 -0.05 0.01 -0.01 0.00 -0.01 63 8 0.06 -0.06 0.07 0.00 -0.08 0.02 -0.01 0.02 -0.01 64 8 0.13 0.22 0.14 0.00 -0.05 0.02 -0.03 -0.05 -0.03 65 6 -0.13 -0.03 -0.15 -0.04 -0.09 -0.05 0.04 0.02 0.04 66 1 -0.21 -0.14 -0.23 -0.05 -0.13 -0.07 0.05 0.04 0.05 67 1 -0.20 -0.13 -0.24 -0.05 -0.10 -0.07 0.07 0.05 0.07 68 1 -0.18 0.21 -0.18 -0.04 -0.02 -0.06 0.06 -0.04 0.04 69 6 -0.02 0.03 -0.03 -0.01 0.01 0.00 -0.04 0.02 0.00 70 6 0.04 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 71 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.02 72 6 0.00 -0.02 -0.03 -0.01 0.00 -0.02 -0.02 -0.02 -0.04 73 6 -0.04 0.00 -0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.05 74 1 -0.05 0.02 -0.01 -0.03 0.01 0.01 -0.04 0.05 0.03 75 1 0.03 0.02 -0.03 0.01 0.02 -0.01 0.01 0.05 -0.03 76 1 0.02 -0.05 -0.07 0.00 -0.02 -0.04 0.01 -0.03 -0.10 77 1 0.00 0.00 -0.01 -0.03 0.01 -0.03 -0.06 0.01 -0.05 78 1 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.03 79 8 0.02 0.03 0.03 -0.01 0.01 0.01 -0.04 0.02 -0.01 80 8 0.03 -0.04 -0.07 0.01 -0.01 0.00 0.05 -0.04 -0.04 81 1 0.06 0.02 -0.13 -0.03 0.04 -0.02 0.02 0.03 -0.08 82 8 -0.01 0.01 0.06 0.01 -0.01 0.01 0.00 -0.05 0.07 83 1 -0.27 0.27 -0.15 -0.18 0.26 -0.19 -0.52 0.60 -0.42 84 8 0.04 -0.06 0.03 0.01 -0.01 0.02 0.04 -0.04 0.03 85 1 0.03 0.00 0.07 0.00 0.01 0.04 -0.01 -0.08 0.10 86 6 0.01 0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 0.02 87 8 0.00 -0.03 -0.03 0.00 0.01 0.01 0.01 0.04 0.04 88 8 0.01 0.03 0.05 -0.01 0.00 0.00 -0.01 0.01 0.01 89 1 0.02 -0.04 -0.07 -0.01 0.01 0.01 -0.01 0.05 0.08 55 56 57 A A A Frequencies -- 332.9215 338.7747 342.5789 Red. masses -- 3.5399 4.8503 7.2783 Frc consts -- 0.2312 0.3280 0.5033 IR Inten -- 28.5448 4.7828 2.2104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 0.00 0.00 -0.14 -0.16 -0.15 2 6 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.04 0.05 0.04 3 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.05 0.07 4 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.05 0.04 0.14 5 6 -0.02 0.00 0.02 0.00 0.00 0.00 -0.16 -0.12 -0.04 6 1 -0.08 -0.03 -0.05 -0.01 0.00 0.00 -0.15 0.03 0.04 7 1 -0.03 0.00 0.02 -0.01 0.00 0.01 -0.10 0.02 0.09 8 1 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.24 -0.35 -0.14 9 1 0.10 -0.05 -0.03 0.00 0.00 0.00 -0.05 0.03 0.07 10 8 -0.02 0.00 -0.04 0.00 0.01 0.00 -0.05 0.15 0.03 11 8 0.02 0.26 -0.03 0.00 0.02 0.00 -0.04 -0.01 0.07 12 8 0.12 -0.08 -0.05 0.02 -0.01 -0.01 0.27 -0.01 -0.01 13 1 0.13 -0.12 -0.06 0.02 -0.02 0.00 0.25 -0.14 -0.17 14 8 0.06 0.02 -0.03 0.01 0.00 0.00 0.00 -0.12 0.23 15 1 0.11 -0.12 -0.05 0.01 -0.01 0.00 -0.14 0.19 0.13 16 6 -0.01 -0.01 0.05 0.00 0.00 0.00 -0.02 -0.05 -0.17 17 8 -0.02 -0.01 0.04 0.00 0.00 0.00 0.06 0.04 -0.06 18 8 -0.02 -0.04 0.07 0.00 0.00 0.00 0.10 0.17 -0.21 19 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.02 -0.06 0.01 20 1 0.01 0.01 -0.04 0.00 0.00 0.00 -0.05 -0.02 0.06 21 1 -0.03 0.07 0.01 0.00 0.01 0.00 0.05 -0.07 -0.01 22 1 -0.02 0.06 -0.01 0.00 0.00 0.00 0.04 -0.12 0.03 23 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.02 0.00 -0.01 24 6 0.01 -0.02 -0.02 0.01 -0.03 0.00 0.03 0.01 -0.01 25 6 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.01 -0.03 26 6 0.01 -0.01 0.06 0.01 -0.01 0.01 0.00 -0.01 0.02 27 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.03 28 1 0.01 0.00 -0.02 0.00 0.01 0.00 0.02 -0.02 -0.01 29 1 0.04 -0.02 -0.02 0.02 -0.02 -0.02 0.00 0.01 -0.02 30 1 0.05 -0.02 0.10 0.02 0.00 0.02 0.03 -0.01 0.04 31 1 -0.02 -0.07 -0.02 -0.01 -0.01 0.00 0.05 -0.02 0.06 32 1 0.00 -0.01 -0.01 0.03 -0.02 0.01 0.03 0.00 -0.01 33 8 0.03 -0.03 -0.02 -0.01 0.00 -0.01 0.04 -0.01 0.00 34 8 0.02 -0.02 -0.02 0.00 -0.05 0.01 0.04 0.03 -0.01 35 8 -0.08 0.01 0.00 -0.02 0.01 0.01 -0.04 0.00 -0.03 36 1 -0.11 0.12 0.14 -0.03 0.06 0.06 -0.05 0.04 0.04 37 8 -0.08 -0.13 0.02 -0.02 -0.02 0.01 -0.10 0.01 0.04 38 1 -0.71 -0.24 0.26 -0.05 -0.02 0.02 0.12 0.02 -0.02 39 6 0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 41 8 0.02 0.05 0.04 0.01 0.00 -0.01 -0.01 0.04 0.03 42 6 0.01 0.00 -0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 43 1 0.02 -0.01 -0.04 -0.01 0.02 0.03 0.02 -0.04 -0.06 44 1 0.02 0.02 -0.03 -0.01 0.00 0.02 0.03 0.02 -0.03 45 1 0.01 -0.02 -0.04 -0.01 0.02 0.03 0.03 -0.04 -0.05 46 6 0.01 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 -0.02 47 6 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.01 48 6 0.01 -0.02 0.00 -0.02 -0.01 0.02 0.00 -0.01 0.00 49 6 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 50 6 0.02 -0.02 -0.02 0.02 -0.01 0.00 0.01 -0.01 -0.01 51 1 0.03 0.01 0.01 0.02 0.01 0.00 0.03 0.00 -0.01 52 1 0.03 -0.02 -0.01 -0.02 -0.01 0.02 0.01 -0.01 -0.01 53 1 0.01 -0.03 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 54 1 0.02 -0.04 -0.02 0.03 0.01 0.00 0.00 -0.03 -0.01 55 1 -0.01 -0.01 0.00 0.03 0.01 0.01 -0.02 0.00 0.01 56 8 -0.02 -0.01 0.00 0.05 0.01 -0.01 -0.03 0.00 0.00 57 8 0.00 0.00 0.01 -0.07 -0.06 -0.11 -0.01 0.00 0.02 58 8 -0.02 0.00 -0.01 0.08 0.03 0.06 -0.01 0.00 0.00 59 1 -0.02 0.01 -0.04 0.17 0.23 0.18 -0.01 0.01 -0.01 60 8 -0.01 -0.01 0.01 0.01 0.03 0.00 0.01 -0.04 0.01 61 1 0.06 0.03 0.02 -0.07 0.01 -0.06 0.09 -0.02 0.07 62 6 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 63 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 64 8 0.00 0.02 -0.01 -0.01 -0.04 -0.01 0.00 0.03 0.01 65 6 0.01 0.02 0.01 0.02 0.01 0.02 -0.01 0.00 -0.01 66 1 0.02 0.04 0.02 0.03 0.02 0.03 -0.01 0.00 -0.01 67 1 0.01 0.03 0.02 0.03 0.03 0.03 -0.01 0.00 -0.01 68 1 0.01 0.00 0.02 0.03 -0.01 0.02 -0.01 0.01 -0.01 69 6 0.00 0.00 0.00 -0.02 0.02 -0.05 0.00 0.00 0.00 70 6 0.00 0.00 -0.01 0.02 -0.04 0.10 0.00 0.00 0.00 71 6 0.00 0.00 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 72 6 0.01 0.00 0.00 -0.08 0.05 -0.03 0.00 0.00 0.00 73 6 0.00 0.00 0.01 -0.08 0.04 -0.10 0.00 0.00 0.01 74 1 0.01 0.00 0.00 -0.16 -0.09 -0.03 0.00 0.00 -0.01 75 1 0.00 0.00 0.00 0.02 0.09 -0.05 0.00 -0.01 0.00 76 1 0.01 0.00 0.00 -0.06 -0.04 -0.08 0.00 0.00 0.00 77 1 0.01 0.00 0.01 -0.08 0.05 -0.10 0.01 0.00 0.01 78 1 0.00 0.01 -0.01 0.06 -0.18 0.11 0.00 0.00 0.00 79 8 0.00 0.00 -0.01 0.08 0.03 0.22 0.00 0.00 0.00 80 8 0.01 -0.01 -0.01 -0.09 0.08 0.11 0.00 0.00 0.00 81 1 0.03 -0.02 -0.01 -0.33 0.28 0.08 0.01 0.00 0.00 82 8 -0.01 0.00 0.01 0.10 0.00 -0.13 0.00 0.00 0.00 83 1 -0.01 -0.02 0.02 0.27 0.06 -0.09 0.02 -0.03 0.02 84 8 0.00 0.00 0.00 0.02 0.04 0.09 0.00 0.00 0.00 85 1 0.00 -0.01 -0.01 -0.02 0.09 0.16 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 87 8 0.00 0.01 0.01 -0.04 -0.16 -0.15 0.00 0.00 -0.01 88 8 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 89 1 0.00 0.01 0.01 0.05 -0.21 -0.29 0.00 -0.01 -0.01 58 59 60 A A A Frequencies -- 366.4467 377.8637 388.9510 Red. masses -- 4.8660 5.6497 5.5243 Frc consts -- 0.3850 0.4753 0.4924 IR Inten -- 10.8858 11.5200 27.5198 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.06 0.04 0.03 2 6 0.00 0.00 -0.02 0.01 0.00 0.01 -0.03 0.01 -0.05 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.01 -0.02 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.01 5 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.03 6 1 0.00 0.02 0.00 0.01 -0.01 0.00 -0.07 0.04 -0.03 7 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.05 -0.02 0.03 8 1 0.02 0.01 0.01 -0.02 0.00 -0.02 0.04 -0.01 0.06 9 1 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.04 0.00 -0.04 10 8 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.03 11 8 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.03 -0.04 0.00 12 8 -0.02 0.00 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 13 1 -0.03 0.02 0.00 0.00 0.01 0.00 0.02 -0.09 -0.04 14 8 0.00 0.00 -0.02 -0.01 0.00 0.01 0.04 0.02 -0.03 15 1 0.00 0.00 -0.02 -0.01 0.01 0.02 0.05 -0.03 -0.07 16 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.04 0.01 0.02 17 8 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.02 18 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 21 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 6 -0.01 0.00 0.03 0.02 -0.01 0.00 -0.08 0.04 0.03 24 6 -0.04 0.11 -0.04 -0.02 -0.03 0.00 0.12 0.07 0.12 25 6 -0.04 0.05 0.05 -0.01 -0.01 -0.02 0.08 0.08 0.04 26 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.02 0.05 -0.06 27 6 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.07 0.05 0.02 28 1 0.00 0.00 0.02 0.02 -0.01 0.00 -0.11 0.00 0.04 29 1 -0.08 0.06 0.09 0.01 -0.02 -0.03 0.06 0.09 0.13 30 1 -0.08 0.01 -0.03 0.00 -0.02 0.01 0.06 0.12 -0.07 31 1 -0.04 0.01 0.00 0.03 -0.01 -0.01 -0.11 0.12 0.03 32 1 -0.21 0.13 -0.08 0.02 -0.03 0.00 0.20 0.05 0.12 33 8 -0.03 0.06 0.04 0.03 -0.04 -0.01 -0.07 0.19 0.11 34 8 0.09 0.23 -0.19 -0.05 -0.03 0.05 0.13 -0.09 0.06 35 8 -0.03 0.01 0.03 0.01 -0.01 -0.02 0.08 -0.04 0.01 36 1 -0.03 0.05 0.04 0.02 0.00 -0.03 0.11 -0.36 -0.13 37 8 0.04 0.01 -0.01 0.02 0.02 0.01 -0.21 -0.07 -0.08 38 1 0.12 0.01 -0.03 -0.07 0.02 0.01 0.24 -0.12 -0.10 39 6 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.04 -0.03 -0.02 40 8 -0.02 -0.04 0.00 0.00 0.02 -0.01 -0.02 -0.09 0.01 41 8 -0.02 -0.04 0.00 0.01 0.02 0.00 -0.01 -0.05 0.01 42 6 0.00 -0.04 -0.03 0.00 0.01 0.01 0.00 -0.09 -0.08 43 1 0.01 -0.06 -0.05 0.00 0.01 0.02 0.01 -0.09 -0.11 44 1 0.02 0.00 -0.03 0.00 0.00 0.01 0.02 -0.02 -0.08 45 1 0.01 -0.05 -0.05 0.00 0.02 0.02 0.01 -0.14 -0.12 46 6 0.03 -0.01 -0.04 -0.06 -0.01 0.01 0.08 0.00 -0.07 47 6 0.03 -0.06 -0.02 -0.01 -0.07 -0.04 -0.04 -0.01 0.03 48 6 0.03 -0.08 0.02 -0.02 -0.04 -0.01 0.00 -0.05 0.03 49 6 0.01 -0.09 0.09 -0.04 0.00 0.01 0.03 -0.05 -0.02 50 6 0.02 -0.05 -0.05 -0.06 0.00 0.02 0.09 -0.04 -0.06 51 1 0.09 0.03 0.00 -0.09 0.01 -0.02 0.14 0.01 -0.02 52 1 0.07 -0.09 -0.03 -0.06 -0.05 -0.05 0.05 -0.06 0.01 53 1 0.00 -0.09 0.10 -0.06 -0.01 0.04 0.03 -0.05 -0.02 54 1 0.07 -0.22 -0.09 -0.09 0.01 0.03 0.00 -0.02 -0.04 55 1 0.08 -0.05 -0.01 0.06 -0.06 -0.03 -0.04 0.02 0.04 56 8 -0.04 -0.08 -0.02 -0.04 -0.08 -0.03 -0.05 -0.01 -0.01 57 8 0.02 -0.01 -0.05 0.00 -0.05 -0.09 -0.04 0.03 0.02 58 8 0.05 0.02 0.03 0.13 0.03 0.04 -0.07 0.02 0.01 59 1 0.10 0.13 0.04 0.16 0.10 0.16 -0.02 0.13 -0.05 60 8 -0.02 -0.23 0.08 -0.05 0.07 0.03 0.02 0.07 -0.02 61 1 0.47 -0.06 0.41 0.08 0.14 0.03 -0.18 0.01 -0.21 62 6 -0.01 0.04 0.00 -0.02 0.02 0.01 0.02 0.01 -0.02 63 8 -0.01 0.08 -0.01 0.01 0.03 -0.02 -0.02 0.02 0.02 64 8 -0.03 0.02 0.00 0.01 0.03 -0.02 -0.01 0.02 0.02 65 6 0.04 0.09 0.05 0.01 0.04 0.02 0.01 0.02 0.00 66 1 0.07 0.12 0.07 0.01 0.07 0.03 0.02 0.00 -0.01 67 1 0.06 0.12 0.07 0.00 0.03 0.03 0.02 0.05 0.00 68 1 0.06 0.01 0.06 0.00 0.01 0.03 0.02 0.01 0.00 69 6 0.00 -0.01 0.01 -0.02 -0.09 0.08 -0.03 -0.01 0.00 70 6 -0.01 0.00 0.01 0.07 0.02 0.03 0.03 0.00 0.00 71 6 -0.01 0.02 -0.01 0.11 0.03 0.00 0.02 0.00 -0.01 72 6 -0.01 0.01 -0.02 0.09 -0.03 -0.10 0.02 -0.01 -0.03 73 6 0.00 0.01 -0.03 0.00 0.00 -0.07 -0.02 0.01 -0.01 74 1 -0.01 -0.01 0.02 -0.06 -0.04 0.13 -0.05 -0.01 0.01 75 1 0.00 0.03 -0.01 0.10 -0.01 -0.03 0.02 -0.01 -0.02 76 1 0.00 0.00 -0.04 0.07 -0.10 -0.09 0.02 -0.03 -0.03 77 1 -0.02 0.02 -0.02 -0.05 0.11 -0.01 -0.01 0.02 0.01 78 1 0.00 -0.01 0.01 0.05 -0.04 0.09 0.03 -0.02 0.01 79 8 -0.01 0.00 0.02 0.07 -0.08 0.04 0.02 -0.01 0.03 80 8 -0.01 0.00 0.01 -0.10 0.19 -0.02 -0.02 0.05 -0.02 81 1 -0.03 0.02 0.01 -0.24 0.35 -0.08 -0.06 0.11 -0.04 82 8 0.01 0.00 0.00 0.03 0.12 0.01 0.00 0.01 0.01 83 1 0.00 0.02 -0.01 0.13 -0.11 0.15 0.01 -0.04 0.03 84 8 0.02 0.01 0.01 0.06 -0.10 -0.12 0.02 -0.04 -0.03 85 1 0.00 -0.01 0.04 0.08 -0.08 -0.15 0.02 -0.03 -0.04 86 6 -0.01 -0.01 0.00 -0.07 -0.09 0.09 -0.02 -0.01 0.01 87 8 -0.01 0.00 0.01 -0.03 0.12 0.17 0.00 0.02 0.03 88 8 -0.01 -0.01 -0.01 -0.10 -0.10 -0.08 -0.01 -0.02 -0.01 89 1 -0.01 0.00 0.01 -0.06 0.10 0.37 0.00 0.01 0.07 61 62 63 A A A Frequencies -- 391.7267 396.1882 407.2136 Red. masses -- 4.7145 6.2885 1.5265 Frc consts -- 0.4262 0.5816 0.1491 IR Inten -- 10.1811 17.5450 76.7903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 0.04 0.05 0.02 0.02 0.01 2 6 0.00 0.00 0.00 -0.10 -0.12 0.19 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.09 -0.12 0.12 -0.02 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.01 0.07 -0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.05 0.05 0.08 0.00 0.00 0.02 6 1 0.01 0.00 0.00 -0.05 -0.32 0.10 -0.04 0.00 0.00 7 1 0.00 0.00 0.00 -0.03 0.02 0.06 -0.03 -0.01 0.02 8 1 0.00 0.00 0.00 0.13 0.10 0.24 0.01 0.01 0.05 9 1 0.00 0.00 0.00 -0.13 -0.14 0.23 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.05 -0.17 0.17 0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.14 0.10 0.01 -0.01 0.01 0.01 12 8 -0.01 0.00 0.00 -0.09 0.00 -0.08 -0.01 -0.01 0.00 13 1 0.00 0.00 0.02 -0.08 -0.04 -0.07 0.01 -0.05 0.00 14 8 0.00 0.00 0.00 0.13 0.08 -0.04 0.02 0.01 -0.01 15 1 0.00 0.00 0.00 0.19 -0.15 -0.15 0.02 -0.02 -0.05 16 6 0.00 0.00 0.00 0.04 0.06 -0.10 0.02 0.01 0.00 17 8 0.00 0.00 0.00 0.05 0.05 -0.16 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.01 0.12 -0.17 0.00 0.00 -0.02 19 6 0.00 0.00 0.00 0.07 -0.09 -0.04 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.03 0.00 0.11 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.09 -0.22 -0.05 0.01 -0.01 0.00 22 1 0.00 0.00 0.00 0.08 -0.13 -0.04 0.00 -0.01 0.00 23 6 0.00 0.00 -0.01 -0.06 0.03 -0.05 -0.01 0.00 0.00 24 6 0.00 0.00 -0.04 0.00 -0.02 0.02 0.04 0.00 0.00 25 6 0.00 -0.02 0.01 -0.03 -0.04 0.02 0.03 -0.01 -0.03 26 6 0.01 -0.02 0.02 -0.04 -0.01 0.00 0.02 -0.01 -0.01 27 6 0.00 -0.01 0.00 -0.07 0.01 -0.05 -0.01 0.00 0.01 28 1 0.00 0.02 -0.01 -0.14 0.04 -0.01 0.03 0.01 -0.02 29 1 -0.01 -0.02 0.00 -0.05 -0.03 -0.01 0.00 0.00 0.00 30 1 0.01 -0.02 0.02 -0.05 -0.01 0.00 0.05 0.01 0.00 31 1 0.00 -0.03 0.00 -0.02 -0.02 -0.04 -0.01 0.01 0.01 32 1 -0.09 0.03 -0.06 -0.04 0.00 0.02 0.08 -0.03 -0.01 33 8 -0.02 -0.01 -0.03 0.04 -0.04 0.02 -0.03 0.04 -0.02 34 8 0.03 0.05 -0.10 0.03 0.01 -0.01 0.01 0.01 0.05 35 8 -0.06 0.04 0.04 0.03 0.02 0.04 0.04 -0.07 -0.05 36 1 -0.09 0.21 0.17 0.05 -0.05 -0.05 -0.04 0.80 0.29 37 8 0.04 -0.01 0.03 0.01 -0.01 -0.01 -0.03 -0.02 0.00 38 1 0.04 0.00 0.02 -0.25 -0.01 0.04 0.17 -0.01 -0.04 39 6 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.01 40 8 0.00 0.02 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 41 8 0.00 -0.01 -0.01 0.03 0.04 0.03 -0.01 -0.04 -0.01 42 6 0.00 0.02 0.02 0.00 0.01 -0.01 0.00 0.01 0.01 43 1 -0.01 0.02 0.03 0.00 0.03 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 0.01 0.01 45 1 -0.01 0.03 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 46 6 0.08 0.02 0.02 0.02 0.00 -0.02 -0.01 0.00 0.02 47 6 -0.05 0.11 0.08 0.00 -0.01 0.00 0.00 0.00 -0.01 48 6 -0.02 0.08 0.04 0.00 -0.02 0.01 0.00 0.02 -0.03 49 6 0.03 0.03 -0.05 0.01 -0.02 0.00 -0.01 0.02 0.01 50 6 0.07 0.03 -0.03 0.02 -0.01 -0.02 -0.01 0.02 0.05 51 1 0.12 -0.01 0.05 0.03 0.00 -0.01 -0.02 -0.01 0.01 52 1 0.00 0.11 0.11 0.02 -0.02 0.00 -0.02 0.03 -0.02 53 1 0.05 0.07 -0.09 0.01 -0.02 0.00 -0.03 0.04 0.02 54 1 0.16 0.03 -0.05 0.01 -0.02 -0.02 -0.01 0.03 0.05 55 1 -0.10 0.11 0.08 0.00 0.00 0.01 -0.02 -0.01 -0.02 56 8 0.07 0.15 0.07 -0.01 -0.01 -0.01 0.01 0.01 0.02 57 8 -0.07 0.00 0.06 0.00 0.01 0.00 0.00 -0.01 0.01 58 8 -0.15 -0.02 0.00 -0.01 0.01 0.01 0.04 -0.01 -0.02 59 1 -0.20 -0.13 -0.11 0.01 0.06 0.00 -0.04 -0.18 -0.02 60 8 0.14 -0.14 -0.05 0.01 0.00 0.00 -0.02 -0.02 0.01 61 1 -0.32 -0.39 -0.09 -0.07 -0.03 -0.05 0.29 0.10 0.19 62 6 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 63 8 -0.01 -0.07 0.03 0.00 0.01 0.00 -0.01 -0.02 -0.01 64 8 -0.02 -0.06 0.02 0.00 0.00 0.00 0.00 0.02 0.00 65 6 -0.02 -0.08 -0.03 0.01 0.01 0.00 -0.01 -0.03 -0.01 66 1 -0.03 -0.12 -0.05 0.01 0.01 0.01 -0.02 -0.02 -0.01 67 1 -0.02 -0.08 -0.05 0.01 0.02 0.01 -0.01 -0.03 -0.01 68 1 -0.02 -0.03 -0.04 0.01 0.00 0.00 -0.01 -0.02 -0.01 69 6 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.03 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 72 6 0.03 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 73 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 74 1 -0.08 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 75 1 0.05 0.02 -0.07 0.00 0.00 0.00 0.00 0.01 -0.01 76 1 0.04 -0.02 -0.10 0.00 0.00 0.00 0.01 0.01 -0.01 77 1 0.00 0.07 0.05 0.00 0.00 0.00 0.00 0.01 0.01 78 1 0.08 -0.06 0.01 0.00 0.00 0.00 0.01 0.00 0.00 79 8 0.04 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.02 80 8 -0.02 0.10 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 81 1 -0.13 0.24 -0.09 0.00 0.00 0.00 0.00 0.01 -0.01 82 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 83 1 -0.01 -0.05 0.04 0.00 -0.01 0.00 -0.01 0.00 0.00 84 8 0.02 -0.11 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 85 1 0.04 -0.02 -0.09 0.00 0.00 0.00 0.00 -0.02 0.00 86 6 -0.05 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 8 -0.01 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 88 8 -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 89 1 -0.01 0.00 0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 64 65 66 A A A Frequencies -- 416.5883 433.6981 437.9779 Red. masses -- 2.5772 2.0180 3.4384 Frc consts -- 0.2635 0.2236 0.3886 IR Inten -- 72.1223 98.5266 22.9523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.07 0.11 0.06 2 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.03 -0.07 3 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.10 0.01 -0.01 4 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.11 -0.04 0.07 5 6 0.00 0.00 0.00 0.03 0.01 -0.03 -0.07 -0.02 0.09 6 1 0.01 -0.01 0.00 0.09 -0.02 0.00 -0.24 0.07 -0.02 7 1 0.01 0.00 0.00 0.06 0.02 -0.04 -0.15 -0.05 0.10 8 1 0.00 0.00 -0.01 0.01 0.00 -0.08 -0.02 -0.02 0.19 9 1 0.00 0.00 0.00 -0.03 0.00 0.03 0.07 0.01 -0.10 10 8 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.04 -0.08 11 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.03 -0.03 0.07 12 8 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.05 -0.01 13 1 0.00 0.01 0.00 -0.02 0.08 0.01 0.02 -0.15 -0.06 14 8 0.00 0.00 0.00 -0.03 -0.01 0.02 0.06 0.03 -0.05 15 1 0.00 0.00 0.01 -0.03 0.03 0.08 0.07 -0.08 -0.21 16 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.06 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 -0.01 -0.03 18 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 20 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.04 21 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 22 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.05 0.03 23 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.05 -0.03 0.03 24 6 -0.02 -0.01 0.01 -0.01 0.03 0.01 -0.02 -0.01 -0.03 25 6 -0.01 0.00 0.01 -0.01 0.02 0.01 0.00 0.00 -0.03 26 6 -0.01 0.00 0.00 -0.02 0.02 0.00 0.02 -0.01 0.02 27 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.03 -0.02 0.07 28 1 0.02 0.00 -0.01 -0.08 0.00 0.05 0.07 -0.05 0.02 29 1 0.00 0.00 -0.01 -0.04 0.03 0.04 0.01 0.00 -0.05 30 1 -0.02 0.00 0.00 -0.03 0.01 0.00 0.02 0.02 0.00 31 1 0.00 0.00 0.00 -0.04 0.02 -0.02 0.06 -0.02 0.09 32 1 0.00 0.00 0.02 -0.03 0.01 -0.02 -0.03 -0.03 -0.05 33 8 0.00 0.00 -0.01 0.01 0.00 0.06 0.02 -0.05 0.01 34 8 0.00 -0.01 0.01 -0.02 0.01 -0.01 -0.04 0.01 -0.02 35 8 0.00 0.02 0.01 0.04 -0.04 -0.02 -0.05 0.02 -0.02 36 1 0.04 -0.42 -0.18 0.00 0.53 0.17 -0.05 -0.13 -0.03 37 8 0.01 0.01 -0.01 0.01 0.02 -0.02 0.01 -0.01 0.03 38 1 -0.06 0.00 0.01 -0.22 0.00 0.04 0.56 0.03 -0.10 39 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.03 0.01 -0.01 40 8 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 0.00 -0.03 41 8 0.00 0.00 0.00 0.02 0.03 0.01 0.01 0.06 0.01 42 6 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.01 43 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.02 0.00 44 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.01 45 1 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 46 6 -0.01 0.00 0.02 -0.03 -0.01 0.00 -0.03 0.00 0.02 47 6 0.06 0.00 0.00 0.02 -0.02 -0.01 0.01 0.00 -0.01 48 6 0.07 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 49 6 0.04 -0.01 0.02 0.01 -0.02 0.00 -0.01 0.01 -0.01 50 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.00 51 1 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.04 0.01 0.01 52 1 0.09 0.01 -0.02 0.02 -0.03 0.01 -0.02 0.01 0.02 53 1 0.07 -0.04 0.03 0.04 -0.03 -0.02 0.00 0.01 -0.01 54 1 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.00 0.01 0.00 55 1 0.03 -0.01 0.00 0.04 -0.02 -0.01 0.02 -0.01 -0.01 56 8 -0.02 0.00 0.04 -0.02 -0.04 -0.01 0.00 -0.01 0.00 57 8 0.05 0.01 0.04 0.04 0.03 0.01 0.02 0.00 -0.01 58 8 0.01 0.01 -0.04 -0.02 -0.01 0.00 -0.01 -0.02 0.00 59 1 -0.23 -0.48 -0.22 0.09 0.22 0.03 0.11 0.24 0.08 60 8 -0.06 0.04 0.00 0.02 0.01 0.00 0.01 0.00 0.00 61 1 0.34 0.22 0.12 -0.52 -0.20 -0.28 -0.16 -0.08 -0.07 62 6 -0.02 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 63 8 -0.01 -0.02 -0.02 0.00 0.02 -0.01 0.01 0.00 0.00 64 8 0.01 0.05 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 65 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 66 1 -0.01 -0.02 -0.01 0.01 0.03 0.02 -0.01 0.00 0.00 67 1 -0.01 -0.03 -0.01 0.01 0.02 0.02 -0.01 -0.01 0.00 68 1 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 69 6 -0.01 -0.01 0.02 0.01 -0.02 0.01 0.01 -0.03 0.01 70 6 -0.03 0.03 -0.02 -0.06 0.02 0.01 -0.08 0.02 0.02 71 6 -0.06 0.06 -0.09 -0.02 0.03 -0.01 0.00 0.02 0.02 72 6 0.02 0.03 -0.09 0.05 -0.01 -0.04 0.07 -0.04 -0.03 73 6 0.04 0.00 0.04 0.04 -0.02 0.02 0.02 -0.04 0.00 74 1 0.01 -0.04 -0.03 0.04 -0.03 -0.01 0.04 -0.02 0.00 75 1 -0.03 0.14 -0.07 -0.03 0.06 0.05 -0.03 0.02 0.10 76 1 0.09 0.13 -0.17 0.07 0.04 -0.06 0.06 -0.03 -0.02 77 1 0.04 0.07 0.10 0.01 0.01 0.03 -0.01 -0.02 0.01 78 1 0.03 -0.04 -0.05 -0.05 0.02 0.00 -0.09 0.04 0.02 79 8 -0.04 0.09 0.15 -0.06 0.05 0.06 -0.08 0.03 0.04 80 8 0.01 0.01 0.00 -0.01 -0.03 0.04 -0.02 -0.04 0.06 81 1 -0.05 0.05 0.00 -0.01 -0.05 0.06 -0.01 -0.07 0.08 82 8 0.01 -0.07 0.06 0.01 -0.01 0.02 0.02 0.02 0.00 83 1 -0.10 -0.01 -0.02 -0.03 0.03 -0.02 0.00 0.07 -0.03 84 8 0.04 -0.06 -0.04 0.04 -0.01 -0.08 0.05 0.00 -0.11 85 1 0.00 -0.08 0.00 0.03 -0.06 -0.08 0.07 -0.01 -0.15 86 6 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.00 0.00 87 8 -0.03 -0.05 -0.02 -0.01 -0.02 -0.02 0.01 0.00 -0.02 88 8 0.00 -0.05 -0.03 0.00 0.01 0.00 0.00 0.04 0.03 89 1 0.00 -0.07 -0.07 0.00 -0.02 -0.05 0.01 0.00 -0.04 67 68 69 A A A Frequencies -- 440.1280 447.1115 455.1894 Red. masses -- 3.4093 7.4086 2.0932 Frc consts -- 0.3891 0.8726 0.2555 IR Inten -- 26.8549 7.9419 62.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.02 -0.02 -0.03 -0.02 -0.01 0.01 0.00 2 6 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.00 0.00 3 6 -0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.01 4 6 -0.03 -0.01 0.02 0.03 0.01 -0.02 -0.01 -0.01 0.02 5 6 -0.02 -0.01 0.03 0.02 0.01 -0.02 -0.02 -0.01 0.01 6 1 -0.07 0.03 -0.01 0.07 -0.03 0.01 -0.03 -0.01 0.01 7 1 -0.05 -0.02 0.03 0.04 0.02 -0.03 -0.01 -0.01 0.02 8 1 0.00 -0.01 0.06 0.01 0.01 -0.05 -0.02 -0.01 0.02 9 1 0.01 0.01 -0.04 -0.03 -0.01 0.03 0.03 0.00 -0.01 10 8 0.00 0.02 -0.03 0.01 -0.02 0.03 0.00 -0.01 0.00 11 8 0.00 -0.03 0.04 -0.01 0.01 -0.03 0.02 0.01 -0.02 12 8 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 13 1 -0.01 -0.02 -0.03 0.01 0.01 0.03 0.01 -0.02 0.00 14 8 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 15 1 0.02 -0.02 -0.06 -0.01 0.02 0.06 0.01 -0.01 -0.02 16 6 0.03 0.01 0.01 -0.02 -0.02 -0.01 -0.01 0.02 0.00 17 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 18 8 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 0.02 19 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.04 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.04 0.00 22 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 23 6 0.01 0.00 0.04 -0.02 0.02 -0.04 0.03 0.00 -0.03 24 6 -0.02 0.02 -0.02 0.04 0.02 0.00 0.02 0.03 0.00 25 6 -0.01 0.02 0.00 0.03 0.00 0.02 0.01 0.01 0.00 26 6 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.02 -0.02 0.00 27 6 -0.01 0.00 0.04 0.00 0.00 -0.04 0.04 -0.02 -0.02 28 1 -0.04 -0.04 0.06 -0.01 0.05 -0.05 0.06 0.03 -0.04 29 1 -0.02 0.02 0.01 0.03 0.00 0.03 -0.01 0.02 0.01 30 1 -0.02 0.03 0.00 0.03 -0.02 0.01 0.00 -0.04 0.01 31 1 -0.01 0.02 0.05 0.00 -0.01 -0.04 0.04 -0.04 -0.03 32 1 -0.07 -0.01 -0.05 0.03 0.05 0.02 0.04 0.04 0.01 33 8 0.02 -0.04 0.07 -0.01 0.05 -0.05 0.02 0.03 -0.06 34 8 -0.03 0.01 -0.05 0.07 0.03 -0.02 0.01 0.02 0.03 35 8 0.00 -0.01 -0.02 -0.02 0.03 0.05 -0.01 0.00 0.00 36 1 -0.03 0.23 0.08 0.00 -0.24 -0.01 -0.01 -0.05 -0.01 37 8 0.01 0.01 0.01 -0.02 -0.03 0.00 0.00 -0.01 0.01 38 1 0.14 0.01 -0.02 -0.10 -0.04 0.03 0.03 -0.01 0.00 39 6 0.04 0.02 -0.03 -0.04 -0.02 0.02 -0.03 -0.03 0.04 40 8 0.01 -0.03 -0.04 -0.01 0.02 0.04 -0.02 0.03 0.04 41 8 0.03 0.08 0.02 -0.03 -0.09 -0.02 -0.04 -0.09 -0.02 42 6 0.00 -0.04 -0.03 -0.01 0.03 0.03 0.00 0.04 0.03 43 1 0.00 -0.04 -0.03 -0.01 0.03 0.02 0.00 0.03 0.03 44 1 0.00 -0.05 -0.03 0.00 0.04 0.03 0.00 0.05 0.04 45 1 0.01 -0.04 -0.03 -0.01 0.02 0.02 0.00 0.04 0.03 46 6 -0.05 0.00 0.06 0.01 0.03 0.15 -0.01 0.00 0.01 47 6 0.06 -0.03 0.00 0.06 -0.04 0.02 0.01 -0.01 -0.01 48 6 0.04 -0.01 0.02 0.02 0.00 0.02 0.00 -0.02 -0.01 49 6 0.03 -0.02 0.01 0.05 0.02 -0.01 0.01 0.01 0.00 50 6 -0.01 -0.02 0.00 0.11 0.00 0.03 0.00 0.02 0.02 51 1 -0.02 0.01 0.08 0.12 0.01 0.24 -0.02 0.00 0.00 52 1 0.05 -0.02 0.00 0.01 0.00 0.03 -0.01 -0.02 0.02 53 1 0.07 -0.05 -0.02 0.07 0.05 -0.05 0.00 0.03 -0.01 54 1 0.04 -0.03 -0.01 0.20 0.05 0.02 -0.01 0.03 0.02 55 1 0.09 -0.04 -0.01 0.14 -0.11 -0.01 0.00 -0.03 -0.02 56 8 -0.01 -0.03 0.06 0.01 -0.01 0.23 -0.01 -0.02 0.00 57 8 0.04 -0.05 -0.04 0.00 -0.14 -0.13 0.04 0.03 0.03 58 8 0.00 0.02 0.01 -0.03 0.00 0.01 -0.04 -0.07 -0.02 59 1 -0.12 -0.24 -0.10 0.02 0.10 0.00 0.37 0.80 0.18 60 8 0.01 0.02 -0.01 0.03 0.01 -0.04 0.01 0.01 -0.01 61 1 -0.53 -0.18 -0.30 -0.04 -0.01 -0.07 -0.05 -0.01 -0.04 62 6 -0.06 0.02 -0.01 -0.13 0.07 -0.08 -0.01 0.01 0.00 63 8 -0.01 -0.02 -0.05 -0.07 -0.11 -0.11 -0.01 -0.01 -0.01 64 8 0.01 0.10 -0.02 -0.01 0.29 -0.03 0.00 0.02 0.00 65 6 -0.02 -0.03 -0.01 -0.06 -0.16 -0.07 0.00 -0.01 0.00 66 1 -0.02 0.00 0.00 -0.07 -0.13 -0.05 0.00 -0.01 0.00 67 1 -0.02 -0.04 -0.01 -0.07 -0.17 -0.07 0.00 -0.01 0.00 68 1 -0.02 -0.05 0.00 -0.07 -0.17 -0.06 0.00 -0.01 0.00 69 6 0.04 0.02 0.02 0.05 -0.06 0.01 0.02 0.00 0.03 70 6 0.07 -0.03 -0.03 -0.09 -0.02 0.07 0.02 0.01 -0.03 71 6 -0.03 0.01 -0.05 0.02 0.03 0.07 -0.03 0.02 -0.05 72 6 -0.10 0.09 0.01 0.00 -0.02 -0.03 -0.01 0.05 -0.01 73 6 0.02 0.06 0.00 0.01 -0.04 -0.10 0.04 0.02 0.05 74 1 0.03 0.03 0.04 0.05 0.01 0.07 0.05 0.00 0.01 75 1 0.03 0.05 -0.16 0.01 0.02 0.09 -0.01 0.05 -0.07 76 1 -0.06 0.12 -0.04 -0.03 -0.11 -0.01 0.02 0.12 -0.04 77 1 0.04 0.05 0.00 -0.01 -0.03 -0.10 0.03 0.04 0.06 78 1 0.09 -0.06 -0.04 -0.15 0.05 0.10 0.05 -0.02 -0.05 79 8 0.10 -0.03 -0.04 -0.05 -0.05 -0.08 0.02 0.02 0.02 80 8 0.02 0.03 -0.05 -0.06 -0.08 0.11 0.02 0.02 -0.03 81 1 0.02 0.04 -0.06 -0.03 -0.12 0.13 0.04 0.00 -0.02 82 8 -0.01 -0.05 0.03 0.03 0.09 -0.02 -0.01 -0.05 0.03 83 1 -0.03 -0.07 0.03 0.05 0.15 -0.04 -0.04 -0.05 0.02 84 8 -0.05 0.02 0.15 0.04 0.05 -0.06 -0.02 -0.01 0.04 85 1 -0.13 -0.02 0.26 0.01 -0.01 -0.05 -0.05 -0.04 0.08 86 6 -0.03 -0.03 0.01 0.07 -0.02 0.03 -0.02 -0.03 0.01 87 8 -0.03 0.00 0.02 0.02 0.04 -0.01 -0.03 -0.01 0.00 88 8 -0.02 -0.05 -0.07 -0.02 0.09 0.04 -0.02 -0.04 -0.06 89 1 -0.01 -0.02 0.04 0.01 0.05 0.01 0.00 -0.04 0.00 70 71 72 A A A Frequencies -- 461.0191 464.1997 473.3703 Red. masses -- 2.2988 2.6805 3.6174 Frc consts -- 0.2879 0.3403 0.4776 IR Inten -- 56.9683 76.7714 14.9154 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.04 0.01 0.01 -0.05 -0.10 -0.06 2 6 -0.03 0.01 0.01 0.02 0.05 0.05 -0.03 0.00 0.02 3 6 0.01 0.01 -0.02 0.03 0.05 0.05 -0.02 -0.03 -0.05 4 6 0.02 0.02 -0.04 0.00 -0.02 -0.07 0.02 0.07 -0.04 5 6 0.05 0.03 -0.01 0.05 -0.04 -0.07 0.05 0.14 0.03 6 1 0.07 0.01 -0.01 0.14 0.03 0.07 0.05 -0.03 -0.04 7 1 0.01 0.01 -0.05 -0.04 -0.04 -0.06 0.05 0.08 -0.11 8 1 0.05 0.04 -0.02 0.05 -0.04 -0.07 0.05 0.19 0.03 9 1 -0.04 0.01 0.02 0.01 0.09 0.01 0.01 -0.06 0.06 10 8 0.01 0.01 0.01 0.03 -0.10 0.03 -0.01 0.07 0.02 11 8 -0.05 0.00 0.04 -0.02 0.13 0.00 -0.04 0.08 0.06 12 8 0.00 0.00 0.01 0.08 0.06 0.05 -0.10 -0.06 0.00 13 1 -0.01 0.02 0.01 0.09 -0.07 -0.05 -0.05 -0.12 0.08 14 8 -0.02 -0.01 -0.01 -0.10 -0.06 -0.04 0.05 0.03 -0.01 15 1 -0.02 0.01 0.02 -0.13 0.06 0.05 0.08 -0.04 -0.01 16 6 0.02 -0.04 0.01 -0.03 0.04 0.01 0.03 -0.13 -0.01 17 8 0.01 -0.04 0.06 -0.01 0.03 -0.05 0.03 -0.09 0.17 18 8 0.02 0.00 -0.03 -0.02 -0.02 0.06 0.06 0.03 -0.10 19 6 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.02 0.05 -0.02 20 1 0.02 -0.02 -0.08 0.00 0.03 0.06 0.05 -0.05 -0.21 21 1 -0.04 0.08 0.01 0.03 -0.06 -0.01 -0.10 0.23 0.02 22 1 -0.02 0.05 -0.02 0.01 -0.01 0.01 -0.04 0.12 -0.06 23 6 -0.05 0.00 0.03 -0.03 -0.01 -0.02 0.00 0.00 -0.06 24 6 -0.03 -0.06 0.00 0.00 -0.02 0.01 0.02 0.00 -0.01 25 6 -0.01 -0.03 -0.01 -0.03 -0.03 -0.01 0.00 -0.02 -0.01 26 6 -0.02 0.01 0.00 -0.02 -0.05 -0.01 0.01 -0.04 0.00 27 6 -0.06 0.02 0.04 -0.03 -0.01 -0.01 0.00 -0.01 0.01 28 1 -0.06 -0.04 0.03 -0.05 0.00 -0.01 0.01 0.02 -0.06 29 1 0.01 -0.04 -0.05 -0.06 -0.02 -0.04 -0.02 -0.02 -0.04 30 1 0.01 0.05 -0.01 -0.03 -0.01 -0.06 0.01 0.00 -0.02 31 1 -0.06 0.04 0.05 -0.02 -0.05 -0.01 0.07 -0.05 0.04 32 1 -0.03 -0.08 -0.01 -0.01 -0.02 0.00 0.03 0.01 0.00 33 8 -0.05 -0.04 0.05 0.02 -0.03 0.00 0.05 -0.03 -0.06 34 8 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.04 0.02 35 8 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 36 1 0.01 -0.01 -0.03 0.01 -0.04 -0.05 -0.01 -0.09 -0.02 37 8 0.01 0.01 -0.01 -0.08 -0.07 0.00 -0.02 -0.05 0.02 38 1 0.05 0.01 -0.02 0.84 -0.02 -0.22 0.62 -0.01 -0.14 39 6 0.04 0.04 -0.05 0.00 0.01 -0.01 -0.03 -0.01 0.01 40 8 0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.02 0.03 41 8 0.05 0.12 0.03 0.01 0.03 0.02 -0.01 -0.04 0.00 42 6 0.00 -0.04 -0.04 0.00 0.01 0.00 0.00 0.04 0.03 43 1 0.00 -0.02 -0.03 0.00 0.02 0.01 0.00 0.05 0.03 44 1 -0.01 -0.06 -0.04 -0.01 0.00 0.00 -0.01 0.03 0.02 45 1 0.00 -0.04 -0.04 0.00 0.01 0.01 -0.01 0.03 0.02 46 6 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.03 47 6 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 48 6 0.00 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.01 49 6 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 50 6 0.02 0.00 0.01 0.00 0.01 0.00 -0.01 0.02 0.01 51 1 0.02 0.01 0.05 0.00 0.00 -0.01 -0.01 -0.01 -0.04 52 1 0.02 0.02 0.03 -0.01 -0.01 0.00 -0.05 -0.02 -0.02 53 1 -0.02 0.01 0.01 0.00 0.01 0.00 -0.01 0.04 0.00 54 1 0.06 0.02 0.00 -0.01 0.00 0.00 -0.04 0.01 0.02 55 1 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.01 0.00 56 8 0.04 0.04 0.04 -0.01 -0.01 -0.01 -0.03 -0.04 -0.03 57 8 -0.01 -0.01 0.02 0.01 0.00 0.00 0.02 0.02 0.00 58 8 -0.03 -0.07 -0.04 0.00 0.01 0.01 0.02 0.02 0.02 59 1 0.29 0.61 0.13 -0.02 -0.05 -0.01 -0.05 -0.12 0.00 60 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 61 1 0.50 0.21 0.23 -0.09 -0.05 -0.03 -0.27 -0.13 -0.09 62 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 63 8 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 64 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 65 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 66 1 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 67 1 -0.01 -0.04 -0.02 0.00 0.01 0.00 0.01 0.02 0.00 68 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 69 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 70 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 71 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 72 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 73 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.01 74 1 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 75 1 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 76 1 0.00 0.02 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 77 1 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.01 78 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 80 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 83 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 84 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.01 86 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 88 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 89 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 73 74 75 A A A Frequencies -- 487.8780 490.0058 498.9806 Red. masses -- 4.5977 4.7451 6.9561 Frc consts -- 0.6448 0.6713 1.0204 IR Inten -- 24.5294 16.1597 10.1708 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.05 0.06 0.05 0.04 0.00 0.02 0.00 2 6 -0.08 0.04 0.01 -0.06 0.03 0.01 0.02 0.02 -0.02 3 6 -0.01 0.08 0.00 -0.01 0.06 0.00 -0.01 0.01 -0.01 4 6 -0.05 -0.02 -0.07 -0.05 -0.02 -0.06 -0.02 -0.01 0.01 5 6 0.05 -0.02 -0.01 0.04 -0.01 0.00 -0.02 0.00 0.01 6 1 0.04 0.07 0.00 0.02 0.06 0.00 -0.04 0.03 -0.01 7 1 -0.14 -0.06 -0.07 -0.12 -0.05 -0.05 -0.02 -0.01 0.00 8 1 0.08 0.00 0.04 0.06 0.01 0.04 -0.01 0.01 0.03 9 1 -0.12 0.09 -0.02 -0.09 0.07 -0.02 0.06 0.02 -0.04 10 8 0.00 -0.03 -0.02 0.00 -0.02 -0.02 -0.01 0.01 -0.03 11 8 -0.10 -0.09 0.10 -0.08 -0.08 0.09 0.02 -0.04 0.06 12 8 0.12 0.03 0.02 0.10 0.02 0.02 0.03 -0.02 0.00 13 1 0.09 0.05 -0.06 0.07 0.05 -0.06 -0.05 0.06 -0.15 14 8 -0.08 -0.05 -0.09 -0.07 -0.04 -0.08 0.00 0.00 -0.01 15 1 -0.10 0.01 -0.07 -0.09 0.01 -0.06 0.00 0.00 -0.03 16 6 0.07 0.01 0.03 0.07 0.01 0.03 0.02 0.00 0.00 17 8 0.00 -0.04 0.04 0.00 -0.04 0.04 0.00 -0.01 0.01 18 8 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 -0.01 19 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.02 -0.03 -0.06 0.01 -0.03 -0.05 -0.01 -0.01 -0.01 21 1 -0.02 0.04 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 22 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 23 6 -0.04 0.03 -0.08 -0.02 0.03 -0.07 0.02 0.04 -0.10 24 6 0.03 0.00 -0.03 0.02 -0.04 0.01 -0.07 -0.04 0.02 25 6 0.01 -0.01 -0.02 0.02 -0.03 -0.01 0.01 -0.06 0.19 26 6 0.00 0.02 0.05 0.00 0.04 0.02 -0.05 0.18 -0.06 27 6 -0.03 0.02 0.04 -0.01 0.04 0.03 0.07 0.15 -0.03 28 1 -0.04 0.02 -0.08 0.00 0.01 -0.08 0.04 0.01 -0.11 29 1 0.02 -0.02 -0.04 0.06 -0.04 -0.03 0.21 -0.11 0.22 30 1 0.05 0.03 0.09 0.04 0.05 0.04 -0.13 0.22 -0.16 31 1 0.07 0.00 0.08 0.08 0.03 0.07 0.18 0.15 0.03 32 1 0.05 0.00 -0.02 0.05 -0.02 0.03 -0.22 0.11 0.08 33 8 0.03 -0.01 -0.06 0.03 -0.03 -0.06 0.15 -0.14 -0.10 34 8 0.04 0.05 0.03 0.01 0.00 0.05 -0.05 0.00 -0.10 35 8 -0.04 0.02 -0.01 0.01 0.00 0.01 0.15 -0.03 0.28 36 1 -0.04 -0.07 0.01 0.00 0.04 0.02 0.18 0.19 0.14 37 8 0.07 0.02 0.05 0.02 0.03 0.01 -0.23 0.02 -0.17 38 1 -0.45 -0.01 0.17 -0.44 0.00 0.13 0.01 -0.10 -0.09 39 6 -0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.05 0.01 -0.01 40 8 0.01 0.00 0.03 0.01 0.00 0.02 0.01 0.00 0.03 41 8 0.00 -0.04 0.00 0.01 -0.03 0.00 0.01 -0.06 -0.01 42 6 0.00 0.02 0.01 0.00 0.02 0.01 0.00 0.02 0.01 43 1 0.00 0.04 0.01 0.00 0.04 0.01 0.00 0.04 0.01 44 1 -0.01 0.03 0.01 -0.01 0.02 0.00 -0.01 0.03 0.00 45 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 46 6 0.04 -0.01 0.01 0.01 0.00 -0.08 -0.07 0.01 0.07 47 6 0.00 -0.05 -0.03 -0.01 0.00 0.02 0.01 0.05 -0.01 48 6 0.00 -0.04 -0.04 -0.03 0.02 0.04 0.01 0.04 -0.03 49 6 -0.01 -0.01 0.04 0.01 0.06 -0.02 -0.04 -0.03 0.00 50 6 0.04 0.00 0.06 -0.02 0.06 -0.02 -0.05 -0.04 -0.03 51 1 0.03 -0.01 0.00 0.01 -0.04 -0.07 -0.07 0.05 0.06 52 1 0.00 -0.06 -0.08 -0.11 0.02 0.05 0.05 0.06 0.01 53 1 -0.04 0.04 0.03 0.01 0.07 -0.03 -0.04 -0.07 0.03 54 1 0.04 -0.01 0.06 -0.10 0.07 0.00 0.04 -0.06 -0.05 55 1 -0.01 -0.08 -0.04 0.02 0.05 0.04 -0.01 0.03 -0.03 56 8 0.04 -0.04 0.00 -0.10 -0.02 -0.05 0.04 0.06 0.03 57 8 0.00 0.04 0.01 0.01 0.00 0.01 0.01 -0.03 -0.01 58 8 0.06 0.00 -0.03 -0.05 0.03 0.06 0.02 -0.03 -0.04 59 1 0.05 -0.02 0.01 -0.09 -0.07 0.01 0.05 0.03 0.03 60 8 -0.04 0.01 0.04 0.05 -0.03 -0.03 -0.02 -0.01 0.02 61 1 -0.35 -0.09 -0.15 0.17 -0.02 0.13 0.05 0.02 0.05 62 6 -0.02 0.02 -0.03 0.05 -0.01 -0.01 -0.03 -0.01 0.05 63 8 -0.03 -0.01 -0.02 0.00 0.01 0.03 0.04 0.00 0.00 64 8 -0.01 0.07 0.00 -0.02 -0.05 0.01 0.03 -0.03 -0.02 65 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 66 1 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.02 0.01 67 1 0.00 -0.01 -0.01 0.02 0.04 0.01 -0.02 -0.03 0.00 68 1 0.00 -0.04 -0.01 0.02 0.03 0.00 -0.02 0.02 0.01 69 6 -0.07 0.05 -0.04 0.09 -0.06 0.05 0.01 0.00 0.01 70 6 0.04 0.06 -0.03 -0.06 -0.07 0.03 0.01 0.02 -0.01 71 6 0.03 -0.07 0.04 -0.05 0.09 -0.06 0.01 -0.01 0.01 72 6 0.02 -0.09 0.09 -0.01 0.12 -0.11 -0.01 -0.02 0.02 73 6 -0.04 -0.04 0.04 0.07 0.07 -0.03 -0.01 -0.03 0.01 74 1 -0.06 -0.01 -0.10 0.08 0.02 0.12 0.02 0.01 0.00 75 1 -0.05 -0.14 0.13 0.05 0.17 -0.17 -0.01 -0.02 0.03 76 1 -0.03 -0.12 0.15 0.06 0.20 -0.20 -0.02 -0.03 0.03 77 1 -0.06 -0.12 -0.04 0.08 0.17 0.06 -0.01 -0.04 -0.01 78 1 0.07 0.05 -0.05 -0.08 -0.08 0.05 0.02 0.03 -0.02 79 8 -0.03 0.08 0.08 0.04 -0.09 -0.09 0.00 0.02 0.02 80 8 0.06 0.04 -0.08 -0.07 -0.06 0.10 0.01 0.02 -0.02 81 1 0.11 0.03 -0.10 -0.14 -0.04 0.13 0.11 -0.07 0.00 82 8 -0.01 -0.01 -0.05 0.01 -0.01 0.07 0.00 0.00 -0.02 83 1 0.07 -0.05 0.00 -0.09 0.03 0.01 0.01 0.02 -0.02 84 8 -0.01 0.02 -0.02 0.02 -0.03 0.03 -0.01 0.01 0.00 85 1 0.01 -0.06 -0.08 -0.04 -0.03 0.11 0.02 0.07 -0.02 86 6 -0.07 0.05 -0.03 0.08 -0.06 0.04 0.00 -0.01 0.00 87 8 0.01 -0.02 0.02 -0.01 0.02 -0.03 -0.01 0.00 0.00 88 8 0.01 -0.04 0.01 -0.01 0.04 -0.02 -0.01 -0.01 -0.01 89 1 -0.02 0.01 0.01 0.03 -0.02 -0.03 0.00 -0.01 0.00 76 77 78 A A A Frequencies -- 507.2663 517.9575 519.9616 Red. masses -- 2.6052 2.0117 4.1975 Frc consts -- 0.3950 0.3180 0.6686 IR Inten -- 58.0866 38.4059 17.7228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.01 0.00 -0.01 0.02 0.00 -0.02 -0.02 0.02 0.05 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.03 0.03 4 6 0.01 0.00 0.01 0.02 0.00 0.02 -0.08 0.00 -0.05 5 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.07 0.03 6 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.04 7 1 0.01 0.00 0.01 0.03 0.00 0.03 -0.12 -0.02 -0.11 8 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.04 0.12 0.11 9 1 0.01 0.00 -0.01 0.04 -0.01 -0.02 -0.01 0.03 0.05 10 8 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.03 11 8 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 0.05 0.01 12 8 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.07 0.02 0.02 13 1 0.00 0.00 0.01 -0.03 0.02 -0.01 0.02 0.03 -0.12 14 8 0.01 0.00 0.01 0.01 0.01 0.02 -0.05 -0.03 -0.09 15 1 0.01 0.00 0.01 0.02 0.01 0.02 -0.05 -0.04 -0.11 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.03 0.01 17 8 0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.05 0.07 18 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.02 0.02 -0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 20 1 0.00 0.00 0.01 -0.01 0.01 0.02 0.03 -0.03 -0.09 21 1 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.03 0.07 0.00 22 1 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.04 23 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.11 -0.02 0.04 24 6 -0.01 -0.03 0.01 -0.03 -0.04 0.00 -0.01 0.10 0.02 25 6 0.01 -0.02 -0.01 -0.02 -0.03 0.01 -0.10 0.08 0.01 26 6 0.00 0.01 -0.01 -0.02 0.02 0.00 -0.07 -0.04 -0.01 27 6 0.00 0.01 0.00 0.00 0.02 0.01 0.05 -0.06 -0.02 28 1 0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.10 0.03 0.05 29 1 0.03 -0.02 -0.02 0.02 -0.04 -0.01 -0.21 0.11 0.06 30 1 0.02 0.01 0.00 -0.03 0.04 -0.02 -0.18 -0.10 -0.04 31 1 -0.01 0.02 0.00 0.01 0.02 0.02 0.07 -0.08 -0.01 32 1 0.01 -0.03 0.01 -0.02 -0.03 0.01 0.03 0.11 0.03 33 8 -0.03 -0.01 -0.01 -0.02 -0.03 -0.03 0.09 0.04 0.04 34 8 -0.01 -0.02 0.02 -0.01 0.00 0.03 -0.04 -0.06 0.00 35 8 0.01 0.00 0.00 0.02 0.00 0.02 0.02 -0.03 -0.07 36 1 0.01 0.04 0.01 0.03 0.07 0.00 0.03 0.15 -0.10 37 8 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.03 0.04 -0.01 38 1 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.02 0.08 -0.04 39 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.04 -0.05 0.07 40 8 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.01 0.01 41 8 0.01 0.02 0.00 0.01 0.01 0.01 -0.05 -0.05 -0.03 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 43 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 44 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.03 0.02 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 46 6 0.01 0.01 -0.04 0.03 0.00 -0.03 -0.07 0.00 0.02 47 6 0.03 -0.02 0.00 0.04 -0.06 0.01 0.04 0.05 0.03 48 6 -0.03 0.01 0.08 -0.01 -0.02 0.05 0.09 0.01 0.07 49 6 0.03 0.08 -0.03 0.04 0.06 -0.01 0.09 -0.07 -0.05 50 6 0.00 0.06 -0.03 0.01 0.06 0.00 -0.04 -0.05 -0.06 51 1 0.02 -0.02 -0.02 0.01 -0.02 -0.03 -0.04 0.04 0.03 52 1 -0.13 0.02 0.08 -0.10 -0.03 0.03 0.17 0.02 0.10 53 1 0.07 0.08 -0.06 0.06 0.08 -0.05 0.19 -0.18 -0.06 54 1 -0.04 0.09 -0.02 -0.01 0.08 0.01 -0.05 -0.03 -0.05 55 1 0.12 0.02 0.02 0.09 -0.04 0.02 0.06 0.09 0.05 56 8 -0.08 -0.05 -0.01 -0.02 -0.07 -0.02 -0.03 0.03 0.02 57 8 0.03 -0.03 -0.07 0.03 0.01 -0.01 0.00 -0.09 -0.04 58 8 -0.06 0.04 0.11 -0.05 0.02 0.07 -0.08 0.00 0.02 59 1 -0.10 -0.04 0.02 -0.03 0.06 0.01 -0.04 0.10 -0.12 60 8 0.07 -0.03 -0.06 0.04 -0.02 -0.04 0.05 0.04 -0.09 61 1 0.22 -0.01 0.13 0.13 -0.01 0.08 0.36 0.19 -0.01 62 6 0.02 0.00 -0.02 0.01 0.01 -0.03 -0.02 -0.02 0.05 63 8 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.03 0.01 0.00 64 8 -0.01 0.00 0.00 -0.02 0.03 0.00 0.02 -0.04 -0.01 65 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 66 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.01 67 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 68 1 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.03 0.02 69 6 0.04 -0.01 0.04 -0.03 0.03 -0.04 -0.02 0.01 -0.02 70 6 0.01 0.06 -0.01 0.00 0.01 -0.01 0.01 0.02 0.00 71 6 0.00 -0.03 0.03 0.00 -0.01 0.01 0.01 -0.01 0.03 72 6 -0.01 -0.06 0.05 0.01 -0.01 0.03 -0.03 -0.04 0.02 73 6 0.00 -0.06 0.00 0.01 -0.01 0.01 -0.02 -0.04 -0.02 74 1 0.07 0.04 0.06 -0.01 -0.01 -0.08 -0.02 0.00 -0.04 75 1 -0.04 -0.06 0.09 -0.02 -0.01 0.05 0.00 -0.03 0.04 76 1 -0.04 -0.08 0.09 0.00 -0.01 0.04 -0.05 -0.09 0.04 77 1 -0.05 -0.11 -0.06 0.01 -0.04 -0.02 -0.01 -0.07 -0.04 78 1 0.06 0.08 -0.06 -0.03 -0.02 0.01 0.00 0.02 0.01 79 8 0.00 0.07 0.07 -0.03 0.03 0.00 -0.02 0.02 0.01 80 8 0.00 0.07 -0.05 0.07 -0.07 -0.01 0.03 -0.01 -0.02 81 1 0.59 -0.53 0.11 -0.57 0.63 -0.22 -0.15 0.21 -0.10 82 8 0.00 -0.01 -0.05 -0.01 0.00 0.01 0.00 0.02 -0.02 83 1 -0.02 0.10 -0.10 0.11 -0.12 0.11 0.06 0.00 0.02 84 8 0.00 0.04 0.01 -0.01 0.02 0.00 0.00 0.02 0.01 85 1 0.01 0.03 -0.01 -0.03 -0.07 0.01 0.03 0.13 -0.01 86 6 0.01 -0.05 0.03 -0.04 0.03 -0.02 -0.02 0.01 -0.01 87 8 -0.04 -0.02 0.01 0.02 0.00 0.02 0.01 0.01 0.02 88 8 -0.03 -0.02 -0.06 0.00 -0.02 0.02 -0.01 0.00 0.02 89 1 -0.01 -0.04 -0.01 -0.02 0.03 0.03 -0.01 0.02 0.04 79 80 81 A A A Frequencies -- 534.9804 550.9096 558.4184 Red. masses -- 3.3381 5.5988 4.9374 Frc consts -- 0.5629 1.0012 0.9071 IR Inten -- 7.8708 20.3802 16.3774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 0.00 0.00 0.01 -0.02 0.00 2 6 0.03 0.01 -0.01 -0.01 0.00 -0.07 -0.05 -0.01 0.00 3 6 0.01 -0.01 -0.01 0.04 -0.02 -0.08 -0.01 0.01 -0.01 4 6 0.01 -0.01 0.01 0.11 0.00 0.04 0.00 0.02 -0.01 5 6 -0.01 -0.01 0.01 0.05 -0.10 -0.06 0.03 -0.01 -0.02 6 1 -0.02 0.01 -0.01 0.02 0.04 -0.08 0.02 0.00 -0.01 7 1 0.03 0.00 0.02 0.14 0.02 0.14 -0.02 0.01 0.00 8 1 -0.01 0.00 0.00 0.00 -0.17 -0.17 0.02 -0.03 -0.03 9 1 0.07 0.00 -0.02 0.01 -0.01 -0.09 -0.10 0.00 0.02 10 8 -0.01 0.01 -0.02 0.01 0.03 -0.07 0.02 -0.01 0.01 11 8 0.02 0.03 0.04 -0.06 0.00 0.11 -0.05 -0.06 -0.05 12 8 -0.01 -0.01 0.00 -0.09 -0.05 -0.01 -0.01 0.01 -0.01 13 1 -0.06 0.08 -0.07 -0.09 0.05 0.07 0.09 -0.15 0.14 14 8 0.01 0.01 0.01 0.06 0.04 0.12 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.06 0.07 0.15 0.00 0.01 0.02 16 6 0.00 0.01 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.05 -0.06 0.00 0.01 -0.01 18 8 0.00 -0.01 0.00 -0.02 -0.03 0.06 0.00 0.00 0.01 19 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.01 -0.03 0.04 0.08 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.03 -0.06 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.01 0.00 -0.02 0.04 0.00 0.00 0.00 23 6 0.02 0.00 -0.01 -0.09 0.07 -0.12 -0.06 0.02 -0.03 24 6 -0.05 0.00 0.00 0.02 0.01 0.00 0.05 0.00 -0.02 25 6 -0.11 -0.01 0.02 -0.10 0.00 -0.03 0.17 0.01 -0.02 26 6 -0.10 0.02 0.01 -0.11 0.03 0.09 0.16 0.01 0.02 27 6 0.01 0.01 0.03 -0.07 0.06 0.08 -0.01 0.03 -0.04 28 1 0.05 0.00 -0.02 -0.09 -0.02 -0.13 -0.10 -0.01 -0.01 29 1 -0.12 0.00 0.00 -0.15 0.02 -0.07 0.24 0.00 0.00 30 1 -0.17 0.02 -0.05 -0.10 0.11 0.05 0.28 0.03 0.09 31 1 0.04 -0.02 0.04 0.04 -0.04 0.11 -0.04 0.06 -0.05 32 1 -0.02 0.01 0.03 0.09 0.02 0.03 0.01 -0.02 -0.05 33 8 0.02 -0.03 -0.03 0.12 -0.04 -0.05 0.00 0.01 0.02 34 8 -0.02 0.00 0.03 0.04 0.04 0.07 -0.01 0.06 -0.03 35 8 0.04 -0.02 -0.01 -0.01 0.00 -0.09 -0.04 0.02 0.01 36 1 0.05 0.15 -0.09 -0.01 0.10 -0.11 -0.08 -0.16 0.18 37 8 0.01 0.03 -0.03 0.08 -0.04 0.05 -0.02 -0.07 0.06 38 1 0.04 0.03 -0.04 0.19 -0.05 0.04 0.05 -0.10 0.07 39 6 0.00 0.00 0.00 -0.11 0.04 -0.06 -0.04 0.02 -0.03 40 8 0.00 0.00 0.00 0.03 -0.02 0.05 0.02 0.00 0.01 41 8 0.00 -0.01 0.00 0.03 -0.05 0.02 0.01 0.00 0.02 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 0.06 0.01 0.00 0.02 0.01 44 1 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.01 0.00 -0.01 45 1 0.00 0.00 0.00 -0.03 -0.03 -0.03 -0.01 -0.01 -0.01 46 6 0.06 -0.01 -0.02 -0.02 0.00 -0.04 -0.17 0.03 0.05 47 6 0.01 -0.08 0.03 0.00 0.09 0.01 0.07 0.04 -0.03 48 6 0.03 -0.07 0.02 0.14 0.01 0.02 0.04 0.06 0.04 49 6 0.06 -0.01 -0.01 0.10 -0.08 0.03 0.03 0.03 -0.01 50 6 0.04 0.01 0.02 0.00 -0.04 0.00 -0.10 0.02 -0.02 51 1 0.03 -0.04 -0.03 0.02 -0.02 0.00 -0.19 0.15 0.00 52 1 0.01 -0.09 -0.03 0.29 0.02 0.05 0.01 0.08 0.09 53 1 0.08 0.01 -0.04 0.19 -0.15 0.00 0.11 -0.05 -0.02 54 1 0.02 0.03 0.03 -0.09 -0.07 0.02 -0.11 0.01 -0.02 55 1 0.01 -0.07 0.04 -0.03 0.12 0.02 0.09 0.07 -0.01 56 8 0.06 -0.05 -0.01 -0.12 0.05 0.02 -0.07 -0.01 -0.04 57 8 -0.02 0.04 0.05 -0.03 -0.10 -0.02 0.07 -0.10 -0.02 58 8 -0.04 0.01 0.01 -0.02 -0.03 -0.07 -0.03 -0.01 0.02 59 1 0.00 0.10 -0.06 0.03 0.08 -0.15 0.03 0.12 0.02 60 8 0.01 0.02 -0.04 -0.02 0.04 -0.02 0.03 0.00 -0.03 61 1 0.10 0.06 -0.03 0.02 0.11 -0.13 0.08 0.00 0.05 62 6 0.01 0.01 -0.05 0.02 -0.02 0.01 -0.09 -0.01 0.11 63 8 -0.03 0.00 -0.01 0.02 0.01 0.03 0.06 0.00 -0.01 64 8 -0.02 0.05 0.01 0.00 -0.05 0.01 0.04 -0.06 -0.04 65 6 0.00 -0.01 -0.01 0.01 0.02 0.01 0.00 0.01 0.01 66 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 0.04 0.02 67 1 0.01 0.02 0.00 0.00 0.02 0.00 -0.03 -0.06 0.00 68 1 0.01 -0.03 -0.01 0.00 0.04 0.00 -0.03 0.04 0.02 69 6 -0.11 0.03 -0.09 0.01 -0.02 0.02 -0.08 0.04 -0.12 70 6 0.02 -0.06 0.04 0.01 0.02 0.00 0.01 -0.04 0.03 71 6 0.01 -0.02 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.01 72 6 0.03 0.05 -0.03 -0.04 -0.03 -0.01 0.02 0.03 -0.01 73 6 0.01 0.08 -0.01 -0.04 -0.05 -0.02 0.06 0.02 0.01 74 1 -0.19 -0.14 -0.17 0.01 0.03 0.06 -0.09 -0.18 -0.29 75 1 0.04 -0.03 -0.10 0.02 0.01 0.01 0.01 -0.02 -0.05 76 1 0.04 0.05 -0.06 -0.06 -0.09 -0.01 0.02 0.05 -0.01 77 1 0.05 0.11 0.03 -0.03 -0.05 -0.02 0.11 0.02 0.03 78 1 0.03 -0.06 0.03 0.00 0.03 0.01 0.01 -0.05 0.04 79 8 0.03 -0.07 0.00 -0.01 0.00 0.00 0.02 -0.02 0.01 80 8 -0.10 0.04 0.04 0.01 0.01 -0.02 -0.04 -0.01 0.02 81 1 0.41 -0.51 0.21 -0.01 0.06 -0.04 0.09 -0.14 0.06 82 8 -0.01 -0.02 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 83 1 -0.12 0.04 -0.07 0.03 0.04 -0.01 -0.03 0.00 -0.02 84 8 0.01 -0.03 -0.02 0.00 0.01 0.02 0.00 -0.01 0.00 85 1 -0.01 -0.09 -0.01 0.03 0.16 0.02 0.02 0.06 -0.01 86 6 -0.10 0.11 -0.08 0.04 -0.03 0.02 -0.16 0.13 -0.10 87 8 0.07 0.01 0.03 -0.01 0.01 -0.01 0.07 0.02 0.06 88 8 0.03 -0.02 0.09 -0.01 0.02 0.00 0.01 -0.04 0.09 89 1 -0.01 0.08 0.07 0.01 -0.01 0.00 -0.06 0.12 0.12 82 83 84 A A A Frequencies -- 571.5711 594.8646 601.6579 Red. masses -- 5.9406 6.6683 5.8695 Frc consts -- 1.1435 1.3903 1.2518 IR Inten -- 20.0437 10.1344 2.9323 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.10 -0.19 -0.18 -0.04 -0.06 -0.05 2 6 -0.05 0.00 -0.02 -0.06 0.00 -0.02 0.09 -0.01 0.02 3 6 0.00 0.01 -0.04 -0.19 0.08 -0.04 -0.03 -0.02 0.09 4 6 0.03 0.03 0.00 -0.19 0.17 -0.01 -0.10 -0.02 0.01 5 6 0.06 -0.04 -0.04 0.16 0.04 -0.02 -0.06 0.10 0.09 6 1 0.01 0.02 -0.04 -0.22 0.08 -0.05 -0.07 -0.02 0.08 7 1 0.01 0.02 0.04 -0.38 0.09 -0.04 -0.09 -0.02 -0.09 8 1 0.03 -0.09 -0.08 0.25 -0.08 0.22 0.02 0.18 0.25 9 1 -0.07 0.00 -0.02 -0.08 -0.05 0.06 0.06 -0.02 0.05 10 8 0.02 0.00 -0.02 0.21 -0.02 0.05 0.05 0.01 0.06 11 8 -0.07 -0.02 0.03 -0.05 -0.07 0.06 0.12 -0.10 -0.13 12 8 -0.03 -0.02 0.00 0.02 -0.07 -0.01 0.04 0.04 0.01 13 1 -0.01 -0.03 0.05 0.01 -0.13 -0.07 0.00 0.01 -0.12 14 8 0.03 0.01 0.05 0.05 -0.01 0.01 -0.03 -0.01 -0.09 15 1 0.02 0.03 0.06 0.04 -0.09 -0.15 -0.03 -0.08 -0.17 16 6 -0.01 0.01 -0.01 -0.12 -0.03 -0.14 -0.05 -0.04 -0.04 17 8 -0.01 0.02 -0.03 -0.06 0.13 -0.08 0.00 0.02 0.00 18 8 0.00 -0.02 0.03 0.08 -0.13 0.15 0.02 0.00 0.01 19 6 -0.01 0.01 0.01 -0.08 0.14 0.08 -0.01 0.02 0.01 20 1 -0.01 0.02 0.03 -0.07 0.17 0.14 -0.01 0.02 0.00 21 1 0.01 -0.02 0.00 -0.03 0.04 0.05 -0.01 0.02 0.01 22 1 0.00 0.00 0.02 -0.07 0.11 0.09 -0.01 0.02 0.01 23 6 -0.02 0.05 -0.04 0.07 -0.01 0.04 -0.09 0.03 -0.04 24 6 0.04 0.07 -0.01 -0.01 0.01 -0.02 -0.05 -0.03 -0.03 25 6 -0.01 0.06 -0.01 0.00 0.02 0.01 0.03 0.04 0.00 26 6 -0.02 0.02 0.06 -0.01 0.02 0.00 0.02 0.10 0.09 27 6 -0.04 0.03 0.01 0.02 -0.01 0.05 0.02 0.09 -0.02 28 1 -0.06 0.03 -0.02 0.09 0.04 0.04 -0.08 -0.09 -0.06 29 1 -0.05 0.08 0.02 0.02 0.01 0.03 0.14 0.01 -0.01 30 1 -0.01 0.05 0.05 -0.02 0.02 -0.01 0.04 0.13 0.09 31 1 0.02 -0.02 0.02 0.09 0.02 0.08 -0.07 0.03 -0.09 32 1 0.06 0.07 0.00 -0.01 0.02 -0.01 -0.04 -0.06 -0.05 33 8 0.13 0.00 0.03 0.02 0.00 -0.01 -0.02 -0.05 0.00 34 8 -0.01 -0.04 -0.04 -0.03 -0.04 -0.01 -0.02 0.08 0.04 35 8 -0.02 0.00 -0.06 0.00 -0.01 0.01 -0.02 0.00 -0.03 36 1 -0.03 -0.02 -0.01 0.00 0.01 0.01 -0.04 0.03 0.06 37 8 0.03 -0.05 0.05 0.01 0.03 -0.01 0.01 -0.09 0.06 38 1 0.14 -0.07 0.05 -0.09 0.01 0.02 0.16 -0.17 0.13 39 6 -0.05 0.02 -0.01 0.06 -0.03 0.05 -0.11 0.06 -0.09 40 8 -0.01 -0.01 0.03 -0.02 0.00 -0.01 0.05 -0.02 0.01 41 8 0.00 -0.05 0.00 -0.02 0.00 -0.02 0.05 0.00 0.03 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.00 -0.04 -0.01 -0.01 0.05 0.01 44 1 0.00 0.03 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 45 1 0.00 -0.03 -0.03 0.01 0.00 0.01 -0.02 -0.03 -0.03 46 6 -0.08 -0.04 0.11 0.04 0.00 -0.02 -0.03 0.01 0.01 47 6 -0.03 -0.08 0.04 0.00 0.00 -0.01 0.00 -0.05 0.02 48 6 -0.15 -0.08 0.01 0.00 0.02 -0.01 0.09 -0.08 0.04 49 6 -0.14 -0.09 -0.16 0.00 0.03 0.02 0.12 -0.02 0.01 50 6 -0.05 -0.09 -0.05 0.01 0.02 0.00 0.00 0.02 0.07 51 1 -0.11 0.14 0.04 0.04 -0.07 0.00 -0.09 0.05 -0.05 52 1 -0.23 -0.09 -0.01 -0.01 0.02 -0.01 0.10 -0.09 0.00 53 1 -0.22 -0.11 -0.08 -0.01 0.05 0.02 0.18 -0.03 -0.05 54 1 0.06 0.05 -0.06 0.02 0.00 -0.01 -0.03 0.02 0.07 55 1 0.04 -0.08 0.04 0.00 -0.01 -0.01 -0.02 -0.02 0.04 56 8 0.24 0.00 -0.03 -0.02 0.00 0.02 0.04 -0.04 -0.05 57 8 -0.01 0.14 0.02 0.01 -0.01 -0.01 -0.04 0.06 0.05 58 8 -0.04 0.06 0.13 0.01 -0.01 -0.02 -0.04 0.01 0.01 59 1 -0.15 -0.17 0.07 0.03 0.02 0.02 -0.04 0.01 -0.16 60 8 0.10 0.03 -0.09 -0.02 -0.01 0.02 0.01 0.03 -0.06 61 1 0.45 0.15 0.12 -0.05 -0.03 0.02 0.13 0.10 -0.06 62 6 -0.13 -0.01 0.10 0.05 0.00 -0.05 -0.03 0.00 0.02 63 8 0.03 0.01 -0.06 -0.02 0.00 0.01 0.00 0.00 -0.01 64 8 0.05 0.04 -0.03 -0.02 0.01 0.01 0.00 0.00 -0.01 65 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 66 1 0.00 0.08 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 67 1 -0.01 -0.03 0.02 0.01 0.02 0.00 -0.01 -0.02 0.00 68 1 -0.02 -0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.01 0.00 69 6 0.03 0.02 0.04 0.00 0.00 -0.01 -0.07 -0.08 0.08 70 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.04 71 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 -0.03 72 6 0.04 0.02 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.02 73 6 0.01 0.05 0.01 0.01 0.00 0.00 -0.12 -0.02 0.03 74 1 0.03 0.08 0.08 0.00 -0.01 -0.02 -0.10 0.00 0.18 75 1 -0.03 -0.02 0.02 0.00 0.00 0.00 0.06 0.02 -0.06 76 1 0.04 0.05 0.02 0.00 0.00 0.00 -0.04 -0.05 -0.02 77 1 -0.01 0.04 -0.01 0.01 -0.01 0.00 -0.17 0.05 0.07 78 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.05 0.05 -0.06 79 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.09 -0.09 0.00 80 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.09 -0.05 81 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 0.07 -0.04 82 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.02 0.04 0.01 83 1 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 84 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 85 1 0.02 -0.04 -0.07 -0.02 -0.03 0.01 -0.01 0.02 0.04 86 6 0.03 -0.03 0.04 -0.01 0.00 -0.01 0.12 -0.04 0.02 87 8 -0.03 -0.02 -0.01 0.00 0.00 0.01 0.01 0.00 -0.09 88 8 0.01 -0.01 -0.05 0.00 0.00 0.00 0.02 0.08 0.02 89 1 0.01 -0.05 -0.05 -0.01 0.01 0.01 0.08 -0.08 -0.09 85 86 87 A A A Frequencies -- 604.0708 617.6935 633.7779 Red. masses -- 6.2291 6.0846 3.9708 Frc consts -- 1.3392 1.3678 0.9397 IR Inten -- 20.7530 22.8613 25.6153 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 -0.01 -0.04 -0.05 -0.01 -0.02 -0.02 2 6 -0.07 0.01 -0.01 0.09 0.01 0.01 0.05 0.00 0.00 3 6 -0.01 0.03 -0.06 -0.02 -0.01 0.04 0.01 -0.02 0.02 4 6 0.03 0.04 -0.01 -0.06 -0.02 0.02 -0.01 -0.03 0.02 5 6 0.05 -0.06 -0.06 -0.04 0.05 0.06 -0.02 0.02 0.04 6 1 0.01 0.02 -0.06 -0.07 -0.01 0.03 -0.02 0.00 0.02 7 1 0.00 0.03 0.05 -0.04 -0.02 -0.03 0.01 -0.02 0.00 8 1 0.01 -0.13 -0.13 0.03 0.10 0.18 0.01 0.08 0.10 9 1 -0.03 0.01 -0.03 0.12 -0.01 0.00 0.07 0.00 0.00 10 8 -0.01 -0.01 -0.04 0.03 0.02 0.01 0.01 0.02 0.00 11 8 -0.08 0.07 0.11 0.08 0.01 0.02 0.04 0.01 0.01 12 8 -0.02 -0.04 -0.01 0.03 0.01 0.00 0.01 0.01 0.01 13 1 0.05 -0.08 0.13 -0.02 0.07 -0.09 -0.10 0.17 -0.16 14 8 0.03 0.01 0.06 -0.01 0.00 -0.05 -0.01 0.00 -0.03 15 1 0.02 0.04 0.08 -0.01 -0.05 -0.10 -0.01 -0.02 -0.05 16 6 0.03 0.03 0.00 -0.01 -0.02 -0.04 -0.01 -0.01 -0.02 17 8 -0.01 0.00 -0.01 -0.02 0.03 -0.01 -0.01 0.01 -0.01 18 8 0.00 -0.02 0.01 0.03 -0.04 0.02 0.01 -0.01 0.01 19 6 -0.01 0.01 0.01 -0.02 0.04 0.03 -0.01 0.02 0.01 20 1 -0.01 0.01 0.02 -0.02 0.04 0.03 -0.01 0.02 0.02 21 1 0.00 -0.01 0.00 -0.01 0.02 0.02 0.00 0.01 0.01 22 1 -0.01 0.01 0.01 -0.02 0.04 0.03 -0.01 0.01 0.01 23 6 0.06 -0.09 0.04 -0.06 -0.06 -0.05 -0.01 0.04 -0.01 24 6 0.00 -0.04 0.02 -0.02 -0.09 0.05 0.05 -0.01 0.02 25 6 0.03 -0.11 -0.01 -0.03 -0.10 -0.03 -0.08 -0.02 -0.01 26 6 0.06 -0.11 -0.14 -0.01 -0.06 -0.06 -0.10 -0.01 0.02 27 6 0.01 -0.10 0.02 0.02 -0.04 0.03 -0.03 0.01 0.03 28 1 0.12 0.01 0.02 0.02 -0.18 -0.10 -0.02 0.00 -0.01 29 1 0.01 -0.10 -0.03 -0.04 -0.10 -0.10 -0.16 0.00 -0.03 30 1 0.07 -0.15 -0.10 0.00 -0.08 -0.04 -0.13 0.01 -0.01 31 1 0.07 0.02 0.09 0.01 0.00 0.04 -0.03 -0.04 0.02 32 1 -0.04 -0.02 0.02 -0.02 -0.09 0.05 0.09 0.00 0.04 33 8 -0.11 0.05 -0.04 -0.13 0.02 -0.04 0.03 0.02 0.01 34 8 0.06 0.13 0.04 0.12 0.18 0.09 0.07 -0.10 -0.03 35 8 0.03 0.01 0.08 0.02 0.01 0.01 0.00 0.00 -0.03 36 1 0.04 -0.03 0.01 0.04 0.03 -0.07 0.01 0.03 -0.10 37 8 -0.04 0.10 -0.08 0.00 0.06 -0.04 0.03 0.01 0.00 38 1 -0.27 0.20 -0.14 -0.19 0.10 -0.05 -0.02 0.02 0.00 39 6 0.10 -0.06 0.06 -0.08 0.02 -0.08 -0.03 0.02 -0.02 40 8 -0.02 0.03 -0.03 0.05 0.01 0.00 0.00 -0.01 0.01 41 8 -0.04 0.04 -0.01 0.02 0.02 0.05 0.01 -0.02 0.00 42 6 0.00 0.02 0.01 0.00 0.03 0.02 0.00 -0.01 -0.01 43 1 0.00 -0.01 0.02 -0.01 0.09 0.05 0.00 0.00 -0.01 44 1 0.01 -0.02 0.02 -0.03 -0.01 0.00 0.00 0.01 -0.01 45 1 0.02 0.06 0.05 -0.02 0.03 0.02 0.00 -0.03 -0.02 46 6 -0.10 0.05 0.06 -0.06 -0.03 0.01 0.00 0.17 0.04 47 6 0.00 -0.04 -0.01 -0.05 0.02 0.06 -0.03 0.00 -0.09 48 6 0.07 -0.07 0.04 0.03 -0.07 0.00 -0.05 0.00 -0.01 49 6 0.08 -0.02 0.00 -0.01 -0.13 -0.05 0.02 0.09 0.06 50 6 0.00 0.01 0.05 -0.02 -0.06 0.04 0.13 0.04 -0.06 51 1 -0.13 0.26 -0.03 -0.06 0.04 -0.01 0.13 0.51 0.03 52 1 0.07 -0.08 0.01 0.14 -0.07 -0.01 -0.09 0.00 0.00 53 1 0.14 -0.03 -0.05 0.01 -0.17 -0.05 -0.04 0.18 0.05 54 1 -0.03 0.02 0.06 -0.09 0.01 0.06 0.14 -0.02 -0.07 55 1 -0.02 0.01 0.01 -0.05 0.06 0.07 -0.07 0.04 -0.08 56 8 0.03 -0.04 -0.09 0.01 0.04 -0.02 -0.06 0.00 -0.07 57 8 -0.02 0.05 0.04 -0.06 -0.02 0.00 0.01 -0.02 -0.01 58 8 -0.03 0.01 0.03 -0.01 0.01 -0.01 0.02 0.01 0.02 59 1 -0.05 -0.03 -0.12 -0.03 -0.03 -0.10 0.00 -0.06 0.09 60 8 0.02 0.02 -0.04 0.04 0.05 -0.04 -0.04 -0.05 0.06 61 1 -0.08 -0.01 -0.13 -0.06 0.04 -0.20 -0.08 -0.08 0.10 62 6 -0.13 0.01 0.13 -0.06 -0.02 0.06 -0.15 0.05 0.17 63 8 0.06 -0.01 -0.03 0.03 0.01 -0.01 0.09 -0.04 -0.01 64 8 0.04 -0.03 -0.06 0.03 -0.01 -0.01 0.02 -0.06 -0.10 65 6 -0.01 -0.02 0.00 0.00 0.02 0.01 -0.02 -0.08 -0.02 66 1 -0.03 0.02 0.01 0.00 0.05 0.02 -0.06 -0.06 -0.03 67 1 -0.03 -0.09 -0.01 0.00 0.00 0.01 -0.06 -0.19 -0.05 68 1 -0.03 0.01 0.01 0.00 0.02 0.02 -0.06 0.03 -0.01 69 6 -0.08 -0.08 0.07 0.09 0.15 -0.04 0.00 0.02 0.01 70 6 0.04 0.00 -0.04 -0.05 -0.01 0.05 0.00 -0.01 0.00 71 6 0.04 0.00 -0.03 -0.03 -0.03 0.06 0.01 -0.01 0.00 72 6 -0.02 0.00 -0.01 0.03 -0.02 0.00 0.03 0.01 0.01 73 6 -0.10 -0.02 0.05 0.04 0.07 -0.09 0.01 0.02 0.03 74 1 -0.10 -0.03 0.14 0.07 0.21 0.01 0.01 0.00 -0.01 75 1 0.06 0.02 -0.07 -0.06 -0.06 0.09 0.00 -0.02 0.01 76 1 -0.02 -0.02 -0.02 0.01 -0.08 0.01 0.03 0.03 0.01 77 1 -0.16 0.06 0.09 0.14 -0.02 -0.12 0.00 0.03 0.04 78 1 0.05 0.04 -0.06 -0.08 -0.05 0.09 -0.01 -0.01 0.00 79 8 -0.09 -0.10 0.01 0.12 0.13 -0.03 0.01 0.00 -0.01 80 8 0.01 0.08 -0.05 -0.02 -0.11 0.06 -0.01 -0.01 0.01 81 1 0.01 0.06 -0.03 -0.02 -0.09 0.05 -0.01 -0.01 0.02 82 8 0.01 0.04 0.01 -0.02 -0.04 -0.02 0.00 0.00 0.00 83 1 -0.03 -0.01 0.02 0.02 0.03 -0.03 0.00 -0.03 0.02 84 8 -0.01 -0.01 0.02 0.02 -0.02 -0.04 0.01 0.00 -0.01 85 1 -0.01 0.02 0.03 0.13 0.19 -0.13 -0.11 -0.35 0.06 86 6 0.10 -0.03 0.01 -0.05 0.01 0.06 -0.01 0.03 0.00 87 8 0.01 0.00 -0.09 -0.07 -0.02 0.09 -0.01 -0.01 0.00 88 8 0.03 0.07 0.03 -0.01 -0.06 -0.10 0.02 0.00 -0.01 89 1 0.08 -0.06 -0.08 -0.05 -0.02 -0.01 0.00 -0.01 -0.04 88 89 90 A A A Frequencies -- 634.7734 643.5590 654.0321 Red. masses -- 5.2631 6.7465 4.9211 Frc consts -- 1.2495 1.6463 1.2402 IR Inten -- 46.2584 17.7588 4.9121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 -0.03 -0.24 0.07 0.00 0.03 -0.01 2 6 -0.07 -0.01 -0.01 0.00 0.10 -0.08 0.00 -0.03 0.00 3 6 -0.01 0.02 -0.03 -0.01 0.09 -0.14 0.01 -0.02 0.04 4 6 0.02 0.03 -0.02 0.02 -0.09 0.02 0.00 0.01 0.00 5 6 0.04 -0.02 -0.03 0.16 0.02 0.14 -0.03 0.01 -0.01 6 1 0.04 0.03 -0.02 -0.08 0.20 -0.14 0.02 -0.03 0.04 7 1 -0.01 0.02 0.01 -0.10 -0.13 0.09 0.03 0.01 -0.02 8 1 0.00 -0.06 -0.11 0.25 0.28 0.26 -0.04 -0.03 -0.03 9 1 -0.11 0.00 0.01 -0.01 0.08 -0.05 -0.02 -0.03 0.02 10 8 -0.01 -0.01 0.01 0.03 0.07 0.01 0.00 -0.01 0.01 11 8 -0.05 -0.02 -0.04 0.01 -0.01 0.02 0.00 -0.02 -0.05 12 8 -0.01 -0.01 0.00 0.01 -0.05 0.01 0.00 0.02 0.01 13 1 0.04 -0.09 0.08 -0.02 0.04 0.00 -0.08 0.12 -0.13 14 8 0.01 0.00 0.02 -0.02 0.00 -0.08 0.00 0.00 0.00 15 1 0.01 0.03 0.05 -0.01 -0.03 -0.11 0.00 0.00 0.01 16 6 -0.02 0.00 0.04 -0.25 -0.05 0.14 0.02 0.00 -0.02 17 8 0.03 -0.02 0.01 0.11 0.02 -0.07 -0.01 0.00 0.01 18 8 -0.04 0.05 0.00 -0.17 0.25 0.08 0.02 -0.02 -0.01 19 6 0.03 -0.05 -0.03 0.12 -0.19 -0.12 -0.01 0.02 0.01 20 1 0.02 -0.04 -0.02 0.04 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6 0.12 -0.03 0.09 0.03 0.00 0.02 0.17 -0.03 0.13 40 8 -0.05 0.00 -0.02 -0.01 0.00 0.00 -0.07 -0.01 -0.03 41 8 -0.03 0.00 -0.06 -0.01 0.00 -0.01 -0.03 0.00 -0.09 42 6 0.00 -0.04 -0.02 0.00 -0.01 0.00 -0.01 -0.07 -0.04 43 1 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.01 -0.15 -0.08 44 1 0.03 -0.01 0.00 0.01 0.00 0.00 0.05 -0.01 -0.01 45 1 0.02 -0.02 -0.01 0.01 0.00 0.00 0.03 -0.05 -0.03 46 6 0.00 0.07 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.00 47 6 -0.04 -0.06 0.03 0.00 0.01 0.00 -0.04 0.00 0.03 48 6 0.10 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.06 -0.01 49 6 0.16 0.05 0.07 -0.03 -0.02 -0.02 0.00 -0.04 -0.01 50 6 0.03 0.07 0.08 0.00 -0.02 0.00 0.02 -0.01 0.05 51 1 -0.07 0.09 -0.06 0.00 0.00 0.00 -0.03 0.09 -0.03 52 1 0.10 -0.09 -0.03 0.00 0.00 0.00 0.03 -0.07 -0.03 53 1 0.21 0.10 -0.01 -0.04 -0.03 -0.01 -0.02 -0.01 -0.02 54 1 0.03 0.00 0.07 -0.02 0.00 0.00 -0.01 0.01 0.06 55 1 -0.10 0.00 0.05 0.01 0.01 0.00 -0.07 0.03 0.05 56 8 0.00 -0.03 -0.06 0.00 0.01 0.00 0.00 0.02 -0.04 57 8 -0.10 -0.01 0.03 0.01 0.01 0.00 -0.03 0.07 0.04 58 8 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 59 1 0.02 0.06 -0.15 -0.01 -0.02 0.02 -0.03 -0.06 -0.05 60 8 -0.03 0.00 -0.01 0.01 0.01 0.00 0.01 0.02 -0.01 61 1 0.04 0.04 -0.02 -0.03 -0.01 -0.03 -0.03 0.02 -0.08 62 6 0.00 0.02 0.01 -0.01 -0.01 0.01 -0.04 0.00 0.05 63 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.02 0.00 0.00 64 8 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.01 -0.02 65 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 66 1 -0.02 -0.05 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 67 1 -0.02 -0.05 -0.02 0.00 0.01 0.00 -0.01 -0.03 -0.01 68 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 69 6 0.00 0.18 0.05 0.01 -0.03 -0.02 0.09 -0.10 -0.11 70 6 -0.01 -0.04 0.03 0.00 0.01 0.00 -0.02 0.06 0.03 71 6 0.03 -0.06 0.05 -0.01 0.02 -0.01 -0.07 0.07 0.00 72 6 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.02 -0.03 73 6 -0.07 0.13 -0.05 0.02 -0.03 0.00 0.05 -0.11 -0.07 74 1 -0.06 0.31 0.19 0.02 -0.06 -0.05 0.11 -0.12 -0.14 75 1 -0.01 -0.12 0.07 0.00 0.03 -0.01 -0.05 0.12 0.01 76 1 0.00 -0.16 0.02 0.00 0.03 -0.01 -0.04 0.05 -0.05 77 1 0.01 0.10 -0.04 0.01 -0.04 -0.01 0.10 -0.21 -0.13 78 1 -0.05 -0.03 0.06 0.01 0.00 0.00 -0.01 0.00 0.04 79 8 0.05 0.07 -0.05 0.00 0.00 0.01 0.07 0.03 0.03 80 8 -0.02 -0.06 0.05 0.01 0.00 -0.01 0.02 -0.02 0.00 81 1 -0.04 -0.06 0.05 0.01 0.00 -0.01 0.05 -0.02 -0.03 82 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 83 1 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.08 0.06 -0.01 84 8 0.03 -0.04 -0.06 -0.01 0.01 0.01 0.00 0.06 0.03 85 1 0.05 -0.06 -0.09 0.00 0.04 0.02 -0.06 -0.01 0.10 86 6 0.02 0.04 0.11 -0.01 -0.02 -0.02 -0.01 -0.12 -0.06 87 8 -0.10 -0.06 0.04 0.02 0.02 0.00 0.07 0.08 0.02 88 8 0.06 -0.01 -0.13 -0.02 0.00 0.03 -0.11 -0.03 0.08 89 1 0.03 -0.14 -0.17 -0.01 0.04 0.05 -0.07 0.16 0.25 91 92 93 A A A Frequencies -- 662.1019 685.2439 689.3864 Red. masses -- 4.3206 1.2350 4.4741 Frc consts -- 1.1160 0.3417 1.2528 IR Inten -- 9.7920 106.9231 24.1974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.12 0.02 2 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 3 6 0.02 -0.03 0.03 0.01 0.00 0.00 -0.11 0.06 -0.03 4 6 0.01 -0.04 0.01 0.01 -0.01 0.00 -0.13 0.24 -0.08 5 6 -0.02 0.02 0.03 0.00 0.00 0.01 -0.02 -0.01 -0.16 6 1 0.01 -0.02 0.03 0.00 0.00 0.00 -0.07 0.05 -0.03 7 1 0.05 -0.03 0.00 0.01 -0.01 0.01 -0.23 0.21 -0.13 8 1 0.00 0.06 0.06 0.01 0.02 0.02 -0.17 -0.43 -0.36 9 1 0.02 -0.01 0.00 0.00 0.01 0.00 0.08 -0.11 0.03 10 8 0.00 0.02 0.00 0.00 0.01 0.00 0.04 -0.11 0.06 11 8 0.01 0.00 -0.02 -0.01 0.00 0.01 0.10 -0.03 -0.06 12 8 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 13 1 -0.10 0.18 -0.16 0.00 0.01 0.00 -0.05 -0.01 -0.08 14 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.05 -0.01 0.09 15 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.01 0.03 16 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.04 0.00 0.08 17 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.05 -0.08 0.09 18 8 0.02 -0.02 0.00 0.00 0.00 0.00 -0.06 0.09 0.02 19 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.06 -0.09 -0.07 20 1 -0.01 0.02 0.02 0.00 0.01 0.01 0.08 -0.12 -0.13 21 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 22 1 -0.01 0.02 0.01 0.00 0.00 0.01 0.04 -0.05 -0.09 23 6 0.02 0.09 0.06 0.00 0.00 0.00 0.03 -0.03 0.01 24 6 0.05 -0.07 -0.01 0.01 0.01 0.00 -0.02 -0.05 0.02 25 6 -0.03 -0.10 -0.04 0.00 0.01 0.00 -0.05 0.01 0.00 26 6 -0.07 0.04 0.04 0.00 -0.01 0.00 -0.05 0.05 0.04 27 6 -0.09 0.06 0.03 0.00 0.00 0.00 0.05 0.02 0.04 28 1 0.05 0.31 0.07 -0.01 -0.01 0.00 0.10 -0.12 -0.04 29 1 0.00 -0.11 -0.09 -0.02 0.01 0.01 0.00 0.00 -0.02 30 1 0.00 0.13 0.03 -0.01 -0.01 0.00 -0.09 0.06 0.00 31 1 -0.11 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 32 1 0.10 -0.04 0.02 0.00 0.01 0.00 0.01 -0.06 0.03 33 8 -0.01 0.00 -0.07 0.01 0.00 0.01 -0.05 -0.01 -0.03 34 8 0.09 0.04 0.04 -0.01 -0.03 -0.02 0.06 0.02 0.04 35 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 36 1 0.01 -0.04 -0.04 0.00 0.01 0.00 0.01 0.04 -0.06 37 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 38 1 0.04 -0.05 0.04 -0.01 0.01 -0.01 0.07 -0.05 0.04 39 6 0.12 -0.01 0.10 -0.01 0.00 -0.01 -0.05 0.02 -0.04 40 8 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 41 8 -0.02 0.00 -0.07 0.00 0.00 0.00 0.01 0.00 0.02 42 6 -0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.12 -0.07 0.00 0.00 0.00 0.00 0.02 0.01 44 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 45 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 46 6 -0.02 -0.07 0.00 0.01 0.00 0.01 0.02 0.01 0.00 47 6 0.05 0.06 -0.05 0.00 -0.03 0.02 0.00 0.02 -0.02 48 6 -0.05 0.07 0.00 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 49 6 -0.09 -0.03 -0.05 0.02 0.05 0.02 -0.04 -0.02 -0.01 50 6 -0.03 -0.05 -0.02 0.03 0.02 0.00 0.04 -0.01 -0.01 51 1 0.01 -0.12 0.04 0.00 0.05 -0.01 0.08 0.07 0.02 52 1 -0.03 0.09 0.06 -0.06 -0.02 -0.04 -0.01 -0.01 0.00 53 1 -0.09 -0.09 -0.01 0.01 0.09 0.01 -0.07 -0.01 0.00 54 1 -0.05 0.01 -0.01 0.04 0.01 -0.01 0.01 0.01 0.00 55 1 0.12 0.03 -0.06 0.00 -0.01 0.02 0.02 0.03 -0.02 56 8 -0.04 0.00 0.05 0.00 -0.03 -0.02 -0.03 0.01 0.01 57 8 0.08 -0.08 -0.07 0.00 0.02 0.02 0.03 -0.01 -0.02 58 8 0.00 0.00 0.03 0.00 0.00 -0.02 0.01 0.01 0.01 59 1 0.01 0.02 0.10 0.00 -0.01 0.00 -0.01 -0.02 0.04 60 8 0.03 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 61 1 -0.07 -0.04 -0.04 -0.03 -0.03 0.04 -0.06 -0.02 -0.03 62 6 0.00 -0.03 -0.02 -0.03 -0.01 0.01 -0.03 0.00 0.03 63 8 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 64 8 0.01 0.02 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 65 6 0.01 0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 66 1 0.02 0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 67 1 0.02 0.06 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.00 68 1 0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 69 6 -0.07 0.04 0.09 0.01 -0.01 -0.01 0.00 -0.01 0.01 70 6 0.02 -0.05 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 71 6 0.06 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 72 6 0.06 0.04 0.03 -0.02 0.00 -0.02 0.01 0.01 0.01 73 6 -0.01 0.07 0.09 0.00 -0.01 -0.01 0.02 0.00 0.02 74 1 -0.06 0.01 0.05 0.02 0.00 -0.01 0.02 -0.03 -0.02 75 1 0.05 -0.08 -0.04 0.01 0.02 -0.04 0.01 0.00 -0.02 76 1 0.04 0.02 0.05 -0.01 -0.01 -0.02 0.01 0.03 0.01 77 1 -0.08 0.18 0.14 0.02 -0.01 0.00 0.00 0.02 0.03 78 1 0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 79 8 -0.08 -0.04 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 80 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 81 1 -0.05 0.03 0.02 -0.01 0.01 -0.01 -0.01 0.01 0.00 82 8 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 83 1 -0.09 -0.04 0.00 -0.02 0.06 -0.03 -0.02 0.00 0.00 84 8 -0.01 -0.06 -0.01 -0.02 -0.04 0.02 -0.01 -0.01 0.01 85 1 0.19 0.37 -0.17 0.34 0.88 -0.22 0.10 0.25 -0.08 86 6 -0.01 0.12 0.02 0.00 -0.02 0.00 -0.01 0.02 -0.01 87 8 -0.03 -0.06 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 88 8 0.09 0.03 -0.04 -0.01 0.00 0.01 0.01 0.00 0.00 89 1 0.06 -0.11 -0.19 0.00 0.01 0.03 0.00 0.00 -0.01 94 95 96 A A A Frequencies -- 729.7595 730.5334 737.3340 Red. masses -- 1.5021 2.9268 5.2259 Frc consts -- 0.4713 0.9203 1.6739 IR Inten -- 59.9998 59.1543 3.0449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 0.01 0.00 2 6 -0.03 -0.01 -0.01 0.04 -0.02 -0.01 0.02 -0.01 0.00 3 6 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 4 6 0.02 -0.01 0.00 -0.03 0.04 -0.01 -0.01 0.01 0.00 5 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.01 6 1 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 7 1 0.03 -0.01 0.02 -0.03 0.04 -0.03 -0.01 0.02 -0.01 8 1 0.02 0.02 -0.01 -0.04 -0.08 -0.05 -0.02 -0.03 -0.02 9 1 -0.06 -0.01 0.01 0.07 -0.04 0.00 0.03 -0.02 0.00 10 8 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 11 8 -0.05 0.01 -0.01 0.02 0.01 0.02 0.01 0.00 0.01 12 8 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 13 1 -0.40 0.63 -0.57 -0.31 0.50 -0.45 -0.11 0.17 -0.15 14 8 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 16 6 0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 17 8 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.01 18 8 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.00 20 1 -0.01 0.01 0.01 0.01 -0.02 -0.02 0.00 -0.01 -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 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 23 6 0.01 -0.08 -0.03 -0.01 0.06 0.02 -0.01 0.03 0.01 24 6 -0.01 0.00 0.01 0.06 0.01 -0.01 0.02 0.01 -0.01 25 6 0.05 0.09 0.02 0.01 -0.10 -0.04 0.01 -0.05 -0.02 26 6 0.01 0.05 0.03 0.00 -0.08 -0.03 0.01 -0.04 -0.02 27 6 0.02 -0.04 -0.01 -0.03 0.00 0.02 -0.01 0.01 0.01 28 1 0.02 -0.09 -0.03 -0.03 0.04 0.02 -0.02 0.03 0.02 29 1 0.13 0.07 0.05 -0.07 -0.08 -0.06 -0.04 -0.04 -0.03 30 1 -0.05 0.00 0.00 0.06 -0.06 -0.01 0.04 -0.03 0.00 31 1 0.03 -0.06 -0.02 -0.03 0.01 0.03 -0.01 0.01 0.01 32 1 -0.01 -0.05 -0.02 0.06 0.04 0.00 0.02 0.02 0.00 33 8 -0.03 -0.02 -0.01 0.03 0.04 0.03 0.02 0.02 0.01 34 8 0.01 0.01 0.01 0.01 -0.03 -0.05 -0.01 -0.01 -0.02 35 8 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.01 0.01 36 1 -0.02 -0.02 0.06 0.00 -0.06 0.01 0.00 -0.02 0.01 37 8 -0.01 -0.01 0.02 -0.01 0.01 0.02 0.00 0.00 0.01 38 1 0.10 -0.06 0.05 -0.03 0.06 -0.03 -0.02 0.03 -0.02 39 6 0.02 -0.05 0.00 -0.03 0.04 -0.01 -0.01 0.03 -0.01 40 8 0.02 0.02 -0.03 -0.02 -0.02 0.03 -0.01 -0.01 0.02 41 8 -0.03 0.02 0.03 0.02 -0.02 -0.02 0.01 -0.01 -0.01 42 6 0.01 0.03 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 43 1 0.00 0.05 0.05 0.00 -0.03 -0.03 0.00 -0.02 -0.02 44 1 -0.02 -0.04 0.01 0.02 0.04 -0.01 0.01 0.02 0.00 45 1 0.00 0.06 0.05 0.00 -0.05 -0.04 0.00 -0.03 -0.02 46 6 0.01 0.01 0.00 -0.06 -0.09 -0.01 -0.03 -0.01 -0.01 47 6 -0.01 0.01 -0.01 0.03 -0.03 0.05 0.00 -0.02 0.03 48 6 -0.01 -0.02 0.00 0.04 0.15 0.02 0.02 0.03 0.01 49 6 -0.01 -0.01 -0.01 0.04 0.11 0.03 0.03 0.03 0.01 50 6 0.01 0.00 0.01 -0.06 -0.01 -0.02 -0.03 0.00 0.00 51 1 0.02 0.02 0.01 -0.11 -0.11 -0.04 -0.05 -0.04 -0.01 52 1 0.01 -0.02 0.00 -0.08 0.16 0.03 -0.01 0.03 0.00 53 1 -0.02 0.00 0.00 0.15 0.01 0.02 0.06 0.00 0.01 54 1 0.00 0.01 0.01 -0.04 -0.06 -0.03 -0.02 -0.02 -0.01 55 1 0.00 0.01 0.00 -0.01 -0.09 0.02 -0.01 0.00 0.04 56 8 -0.01 0.01 0.00 0.05 -0.07 -0.02 0.00 0.00 0.00 57 8 0.00 0.00 -0.01 -0.02 0.04 0.06 -0.05 -0.09 -0.03 58 8 0.00 0.00 0.01 -0.01 -0.03 -0.03 0.00 -0.01 -0.02 59 1 0.00 -0.01 0.00 0.03 0.04 0.02 0.00 -0.01 -0.02 60 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 61 1 0.00 0.01 -0.01 -0.04 -0.05 0.08 -0.01 -0.01 0.02 62 6 0.00 0.01 0.00 -0.03 -0.05 0.02 0.00 -0.01 0.00 63 8 0.00 0.00 0.00 -0.03 0.02 -0.04 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.04 0.03 0.03 0.00 0.00 0.01 65 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 66 1 0.00 -0.01 0.00 0.03 0.08 0.04 0.00 0.01 0.00 67 1 0.00 -0.01 0.00 0.02 0.07 0.04 0.00 0.01 0.01 68 1 0.00 0.01 0.00 0.02 -0.07 0.02 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.06 0.02 -0.05 70 6 0.00 0.00 -0.01 0.01 0.01 0.04 0.00 0.00 -0.04 71 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.08 0.07 72 6 0.01 0.01 0.01 -0.06 -0.05 -0.05 0.19 0.12 0.13 73 6 0.01 0.00 0.00 -0.05 -0.04 -0.03 0.05 0.26 -0.09 74 1 0.01 -0.01 -0.01 -0.04 0.05 0.03 -0.17 0.18 0.16 75 1 0.00 0.00 0.00 0.02 0.03 -0.03 -0.12 -0.21 0.19 76 1 0.01 0.01 0.01 -0.06 -0.09 -0.07 0.11 0.06 0.21 77 1 0.00 0.01 0.01 0.00 -0.09 -0.05 0.08 0.37 0.01 78 1 0.00 0.00 -0.01 -0.01 0.01 0.06 0.04 0.01 -0.08 79 8 0.00 0.00 0.00 0.02 0.00 -0.02 -0.05 0.04 0.06 80 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.03 81 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.01 0.01 -0.01 82 8 0.00 0.00 0.00 0.01 0.02 -0.01 -0.07 -0.11 -0.01 83 1 -0.01 0.00 0.00 0.04 0.02 0.00 -0.05 -0.10 0.00 84 8 0.00 0.00 0.00 0.02 0.01 -0.01 -0.04 -0.01 0.00 85 1 0.01 0.03 -0.01 -0.09 -0.17 0.11 0.04 -0.12 -0.16 86 6 0.00 0.00 0.00 0.01 0.01 0.02 0.10 -0.25 -0.04 87 8 0.00 0.00 0.00 -0.02 -0.01 0.02 0.08 0.09 -0.12 88 8 0.00 0.00 0.00 0.01 0.00 -0.02 -0.14 0.00 0.08 89 1 0.00 0.00 0.00 -0.03 0.01 -0.04 0.16 -0.08 0.28 97 98 99 A A A Frequencies -- 753.4921 759.2349 770.1490 Red. masses -- 4.1413 2.8124 5.6033 Frc consts -- 1.3853 0.9552 1.9581 IR Inten -- 45.4493 107.6573 10.1874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.09 -0.24 -0.18 2 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 3 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 4 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.03 0.09 -0.05 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 -0.03 -0.07 6 1 0.03 -0.01 0.01 0.00 0.00 0.00 0.07 -0.05 0.02 7 1 0.02 -0.02 0.02 0.00 0.00 0.00 -0.04 0.09 -0.04 8 1 0.02 0.05 0.02 0.00 0.00 0.00 0.23 0.58 0.37 9 1 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.07 10 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.05 0.02 11 8 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 12 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.25 -0.41 0.35 -0.01 0.02 -0.02 0.00 0.00 -0.01 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.04 15 1 0.00 0.01 0.02 0.00 0.00 0.00 0.01 0.04 0.06 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.32 0.31 0.22 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.02 18 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.14 -0.05 0.00 19 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.07 -0.05 20 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.12 -0.06 22 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.04 -0.09 -0.02 23 6 0.02 -0.10 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 24 6 -0.02 -0.06 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 -0.03 0.13 0.04 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.06 0.14 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 27 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 28 1 0.07 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.09 0.10 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 30 1 -0.15 0.13 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 -0.08 -0.02 0.00 0.00 0.00 0.02 0.01 0.00 32 1 0.01 -0.09 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 33 8 -0.05 -0.04 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 34 8 0.10 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 37 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.07 -0.10 0.07 0.00 0.00 0.00 0.02 0.00 0.00 39 6 0.05 -0.09 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 40 8 0.03 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 41 8 -0.05 0.02 0.04 0.00 0.00 0.00 0.01 0.00 -0.01 42 6 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.06 0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 44 1 -0.04 -0.08 0.01 0.00 0.00 0.00 0.00 0.01 0.00 45 1 -0.01 0.10 0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 46 6 0.03 -0.11 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 47 6 0.03 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.00 48 6 0.01 0.20 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 49 6 0.01 0.09 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.10 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 52 1 -0.09 0.22 0.05 0.01 -0.02 0.00 0.00 0.00 0.00 53 1 0.11 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 54 1 -0.04 -0.07 -0.07 0.01 0.01 0.00 0.00 0.00 0.00 55 1 -0.01 -0.08 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 56 8 0.03 -0.08 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 57 8 -0.02 0.00 0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 58 8 0.00 -0.03 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 59 1 0.03 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.11 -0.08 0.04 0.01 0.01 0.00 0.00 0.00 0.00 62 6 -0.12 -0.08 0.10 0.01 0.01 -0.01 0.00 0.00 0.00 63 8 -0.03 0.02 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 64 8 0.08 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.04 0.13 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 67 1 0.03 0.08 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 0.01 -0.11 0.03 0.00 0.01 0.00 0.00 0.00 0.00 69 6 -0.03 0.02 -0.01 -0.02 -0.04 0.06 0.00 0.00 0.00 70 6 0.01 0.01 0.04 0.05 0.13 0.21 0.00 0.00 0.00 71 6 -0.01 -0.01 0.02 -0.12 0.05 0.09 0.00 0.00 0.00 72 6 -0.01 0.00 -0.01 0.01 0.02 -0.03 0.00 0.00 0.00 73 6 -0.02 0.03 -0.03 0.00 0.05 0.02 0.00 0.00 0.00 74 1 -0.07 0.08 0.06 -0.05 -0.07 0.06 0.00 0.00 0.00 75 1 -0.02 -0.03 0.02 -0.15 -0.01 0.05 0.00 0.00 0.00 76 1 -0.01 -0.05 -0.01 0.06 0.04 -0.09 0.00 0.00 0.00 77 1 0.01 0.03 -0.01 -0.05 0.16 0.10 0.00 0.00 0.00 78 1 0.00 0.02 0.05 -0.02 0.20 0.26 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.02 -0.08 -0.04 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.04 0.01 -0.06 0.00 0.00 0.00 81 1 0.03 0.01 -0.04 0.19 0.16 -0.27 0.00 0.00 0.00 82 8 -0.01 -0.02 -0.02 -0.06 -0.13 -0.08 0.00 0.00 0.00 83 1 0.03 0.00 0.00 0.21 0.06 -0.04 0.00 0.00 0.00 84 8 0.01 0.00 -0.01 0.03 -0.02 -0.05 0.00 0.00 0.00 85 1 -0.06 -0.14 0.04 0.06 0.05 -0.06 0.00 0.00 0.00 86 6 0.03 -0.05 0.01 0.01 0.02 0.00 0.00 0.00 0.00 87 8 0.00 0.01 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 88 8 -0.02 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 89 1 -0.01 0.02 0.01 -0.42 0.46 -0.28 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 797.9793 806.4593 806.6775 Red. masses -- 6.0740 1.5130 5.2510 Frc consts -- 2.2788 0.5797 2.0132 IR Inten -- 42.8543 37.6033 6.1040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.08 0.00 0.00 0.00 -0.02 -0.01 0.05 2 6 0.05 0.30 0.13 0.00 0.00 0.00 -0.04 0.07 0.04 3 6 -0.01 0.11 -0.19 0.00 0.00 0.00 0.00 0.05 -0.08 4 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 5 6 0.01 -0.06 -0.01 0.00 0.00 0.00 0.02 -0.03 0.00 6 1 -0.03 0.06 -0.21 0.00 0.00 0.00 0.02 0.05 -0.07 7 1 -0.07 -0.05 0.11 0.00 0.00 0.00 -0.03 -0.04 0.06 8 1 0.08 0.22 0.06 0.00 0.00 0.00 0.05 0.12 0.02 9 1 0.02 0.34 0.12 0.00 0.00 0.00 -0.10 0.08 0.07 10 8 -0.10 -0.11 0.11 0.00 0.00 0.00 -0.06 -0.03 0.06 11 8 0.04 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 8 -0.02 -0.18 -0.03 0.00 0.00 0.00 -0.01 -0.05 0.00 13 1 -0.13 0.11 -0.08 0.00 0.00 0.00 -0.02 0.01 0.00 14 8 0.02 0.02 0.04 0.00 0.00 0.00 0.01 0.01 0.01 15 1 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.02 0.02 16 6 0.07 0.00 -0.03 0.00 0.00 0.00 0.04 0.00 -0.01 17 8 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.03 18 8 0.05 -0.04 -0.06 0.00 0.00 0.00 0.03 -0.02 -0.03 19 6 -0.03 0.05 0.03 0.00 0.00 0.00 -0.02 0.03 0.02 20 1 -0.03 0.06 0.05 0.00 0.00 0.00 -0.02 0.04 0.04 21 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 22 1 -0.03 0.04 0.04 0.00 0.00 0.00 -0.01 0.02 0.02 23 6 -0.01 0.07 -0.02 0.00 0.00 0.00 0.07 -0.01 0.10 24 6 -0.10 -0.07 0.10 0.00 0.00 0.00 0.03 0.03 -0.17 25 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.04 0.01 26 6 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.01 27 6 0.14 0.12 -0.18 0.00 0.00 0.00 0.02 -0.04 0.03 28 1 -0.09 0.16 0.04 0.00 0.00 0.00 0.12 -0.13 0.05 29 1 -0.03 -0.04 -0.09 0.00 0.00 0.00 -0.03 0.05 0.10 30 1 0.00 -0.14 0.04 0.00 0.00 0.00 -0.11 -0.03 -0.03 31 1 0.20 0.16 -0.14 0.00 0.00 0.00 -0.06 -0.06 -0.02 32 1 -0.15 -0.03 0.12 0.00 0.00 0.00 0.11 -0.06 -0.22 33 8 -0.07 0.01 0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 34 8 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 35 8 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 -0.01 0.08 36 1 0.01 0.06 -0.11 0.00 0.00 0.00 0.00 -0.03 0.07 37 8 0.01 -0.06 0.08 0.00 0.00 0.00 0.00 0.02 -0.03 38 1 0.02 -0.04 0.05 0.00 0.00 0.00 0.03 0.01 -0.03 39 6 0.03 0.04 0.03 0.00 0.00 0.00 -0.10 0.09 -0.07 40 8 -0.03 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.02 0.05 41 8 0.02 0.00 -0.05 0.00 0.00 0.00 0.05 -0.01 -0.01 42 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 43 1 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.03 44 1 0.03 0.06 0.00 0.00 0.00 0.00 0.02 0.06 0.00 45 1 0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.06 -0.05 46 6 0.04 0.01 -0.02 0.00 0.00 0.01 0.02 -0.08 0.01 47 6 0.03 -0.01 0.03 0.00 0.01 -0.02 -0.11 0.08 -0.12 48 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.03 0.04 -0.01 49 6 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.07 0.02 0.03 50 6 -0.01 0.02 -0.09 0.00 -0.01 0.01 0.12 -0.10 0.23 51 1 0.11 0.07 0.01 0.00 0.00 0.01 -0.05 -0.09 -0.04 52 1 0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 0.06 0.07 53 1 -0.02 -0.06 0.03 0.00 -0.01 0.00 0.07 0.15 -0.07 54 1 -0.06 0.07 -0.07 0.01 -0.01 0.01 0.21 -0.21 0.20 55 1 0.04 -0.01 0.03 -0.01 -0.01 -0.03 -0.19 0.06 -0.13 56 8 0.02 0.00 0.02 0.00 -0.01 0.00 -0.07 0.00 -0.07 57 8 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 -0.01 -0.05 58 8 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.01 0.05 59 1 0.01 0.01 -0.02 0.00 0.00 0.01 -0.03 -0.05 0.10 60 8 -0.01 -0.01 0.03 0.00 0.00 0.00 0.02 0.03 -0.08 61 1 -0.04 -0.03 0.01 0.01 0.01 -0.01 0.09 0.07 -0.06 62 6 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.03 -0.11 0.04 63 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 0.03 -0.09 64 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 0.08 65 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 66 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 0.13 0.06 67 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 0.12 0.07 68 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.19 0.03 69 6 -0.01 0.01 -0.01 0.00 0.03 0.01 0.05 -0.04 0.04 70 6 0.01 0.00 0.01 0.02 -0.06 0.00 -0.04 0.01 -0.06 71 6 0.01 -0.01 0.00 0.09 -0.06 -0.06 -0.04 0.03 0.00 72 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.05 0.02 0.04 73 6 0.00 0.00 -0.02 -0.02 0.00 0.03 0.00 0.00 0.06 74 1 -0.02 0.02 0.01 0.07 0.10 0.01 0.08 -0.11 -0.04 75 1 0.01 -0.01 -0.01 0.13 -0.07 -0.15 -0.07 0.04 0.09 76 1 -0.01 -0.02 -0.01 -0.04 -0.02 0.01 0.07 0.07 0.03 77 1 0.02 -0.01 -0.02 -0.01 0.00 0.03 -0.08 0.05 0.07 78 1 0.00 0.01 0.02 -0.02 -0.03 0.01 0.00 -0.03 -0.08 79 8 -0.01 0.00 0.00 -0.02 0.08 0.00 0.06 0.00 -0.01 80 8 0.00 0.00 0.00 -0.02 -0.01 0.03 0.01 -0.01 0.00 81 1 0.01 0.01 -0.01 -0.05 -0.02 0.05 -0.04 -0.02 0.05 82 8 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.00 0.02 83 1 0.00 0.00 0.00 -0.12 -0.08 0.00 0.01 0.02 0.01 84 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 85 1 -0.01 0.00 0.02 -0.03 0.00 0.05 0.03 -0.03 -0.07 86 6 0.01 0.00 0.01 0.02 -0.06 -0.01 -0.04 0.03 -0.03 87 8 -0.01 0.00 0.00 0.05 -0.02 -0.01 0.02 -0.01 -0.01 88 8 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 0.01 89 1 0.02 -0.02 0.00 -0.58 0.66 -0.31 -0.05 0.06 0.00 103 104 105 A A A Frequencies -- 819.6343 823.6430 829.2049 Red. masses -- 4.7924 4.2784 4.3119 Frc consts -- 1.8969 1.7101 1.7468 IR Inten -- 8.1970 4.0658 10.2685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.07 0.02 -0.01 -0.02 -0.03 0.00 0.04 2 6 -0.16 -0.08 -0.02 -0.06 -0.09 -0.03 0.03 0.07 0.02 3 6 0.00 0.04 -0.04 0.00 -0.04 0.06 0.01 0.06 -0.08 4 6 0.05 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 5 6 0.06 -0.03 0.02 0.03 0.02 0.01 -0.02 -0.03 0.00 6 1 0.06 0.07 -0.02 0.01 -0.03 0.06 0.00 0.07 -0.08 7 1 -0.04 -0.06 0.07 0.03 0.00 -0.02 -0.05 -0.02 0.04 8 1 0.06 0.07 -0.03 -0.01 -0.10 -0.05 0.03 0.14 0.06 9 1 -0.24 -0.11 0.07 -0.04 -0.10 -0.04 -0.01 0.06 0.07 10 8 -0.07 0.02 0.03 0.01 0.04 -0.06 -0.02 -0.05 0.09 11 8 -0.03 0.03 -0.13 -0.04 0.01 0.02 0.05 -0.01 -0.06 12 8 0.00 0.04 0.02 0.01 0.05 0.01 -0.01 -0.04 -0.01 13 1 -0.01 0.04 -0.01 -0.02 0.05 -0.06 0.01 -0.03 0.06 14 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 15 1 0.00 0.02 0.04 0.00 -0.01 0.00 0.00 0.01 0.01 16 6 0.04 -0.01 -0.01 -0.02 0.00 0.00 0.03 0.00 -0.01 17 8 -0.01 0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 18 8 0.03 -0.02 -0.03 -0.01 0.01 0.02 0.02 -0.01 -0.03 19 6 -0.02 0.04 0.03 0.01 -0.01 0.00 -0.01 0.02 0.01 20 1 -0.03 0.05 0.05 0.00 -0.01 -0.01 0.00 0.02 0.02 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 1 -0.01 0.01 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.01 23 6 0.20 -0.04 0.13 0.05 0.02 0.01 -0.01 -0.04 0.02 24 6 0.01 -0.05 0.01 -0.09 -0.02 0.05 0.11 0.03 -0.04 25 6 0.00 -0.04 -0.02 0.00 0.00 0.01 0.01 -0.05 -0.03 26 6 -0.04 0.06 0.04 0.06 -0.02 -0.03 -0.06 0.04 0.04 27 6 0.05 -0.05 0.11 0.08 0.03 -0.04 -0.11 -0.04 0.10 28 1 0.39 -0.30 -0.01 0.05 0.00 0.00 0.04 -0.08 -0.01 29 1 0.11 -0.07 -0.06 0.03 -0.01 -0.03 0.00 -0.04 0.00 30 1 -0.02 0.13 0.00 0.03 -0.08 -0.01 0.02 0.17 0.02 31 1 -0.07 -0.11 0.03 0.14 0.07 0.01 -0.23 -0.11 0.02 32 1 0.02 -0.04 0.02 -0.13 0.01 0.06 0.16 0.03 -0.03 33 8 -0.02 0.02 -0.03 -0.03 -0.01 0.01 0.05 0.03 -0.03 34 8 0.03 0.01 0.02 -0.05 0.01 0.04 0.03 -0.02 -0.03 35 8 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 36 1 0.00 -0.02 -0.01 0.00 0.03 -0.03 0.00 -0.05 0.04 37 8 0.00 0.02 -0.04 -0.01 -0.02 0.03 0.01 0.03 -0.05 38 1 0.13 -0.04 0.01 0.03 0.01 -0.01 -0.01 -0.02 0.01 39 6 -0.13 0.15 -0.10 -0.01 0.08 -0.01 -0.03 -0.08 -0.01 40 8 -0.04 -0.05 0.11 -0.05 -0.03 0.07 0.06 0.03 -0.07 41 8 0.10 -0.02 -0.05 0.06 0.00 -0.06 -0.06 -0.01 0.07 42 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 43 1 0.02 -0.05 -0.08 0.01 -0.06 -0.07 -0.01 0.07 0.08 44 1 0.06 0.18 0.01 0.05 0.14 0.02 -0.06 -0.15 -0.02 45 1 0.02 -0.11 -0.09 0.02 -0.08 -0.07 -0.02 0.08 0.07 46 6 -0.02 0.03 -0.01 0.08 -0.02 -0.07 -0.09 0.01 -0.01 47 6 0.07 -0.02 0.04 -0.02 0.00 0.13 0.00 -0.06 0.14 48 6 0.01 0.01 0.00 0.01 -0.07 0.00 0.01 -0.03 0.00 49 6 -0.05 -0.02 -0.02 0.00 0.01 0.00 0.02 0.06 0.01 50 6 -0.05 0.03 -0.07 0.02 0.06 -0.06 -0.05 0.02 -0.02 51 1 0.00 0.03 0.01 0.16 0.07 -0.03 -0.16 -0.06 -0.04 52 1 -0.01 0.00 -0.02 0.04 -0.09 -0.06 -0.09 -0.05 -0.09 53 1 -0.05 -0.07 0.02 -0.05 0.05 0.02 0.02 0.07 0.01 54 1 -0.09 0.08 -0.05 -0.04 0.12 -0.04 -0.06 -0.03 -0.02 55 1 0.10 -0.02 0.05 0.06 0.09 0.17 0.07 0.01 0.17 56 8 0.02 -0.01 0.02 -0.01 0.05 0.01 0.03 0.02 0.01 57 8 0.04 0.01 0.04 -0.04 -0.01 -0.05 -0.05 0.00 -0.02 58 8 0.00 -0.01 -0.02 0.01 0.00 -0.06 0.01 -0.01 -0.06 59 1 0.01 0.02 -0.02 0.02 0.02 -0.10 0.02 0.01 -0.07 60 8 0.00 -0.01 0.03 -0.02 -0.02 0.03 -0.01 0.00 0.00 61 1 -0.11 -0.05 -0.02 -0.04 -0.02 0.02 -0.03 -0.03 0.05 62 6 0.01 0.06 -0.02 -0.09 -0.08 0.11 0.02 0.03 -0.03 63 8 0.05 -0.02 0.06 -0.05 0.03 -0.10 0.03 -0.02 0.05 64 8 -0.05 0.00 -0.04 0.09 0.00 0.05 -0.04 0.00 -0.03 65 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 66 1 -0.03 -0.06 -0.03 0.05 0.10 0.05 -0.02 -0.03 -0.02 67 1 -0.03 -0.06 -0.04 0.04 0.07 0.06 -0.02 -0.03 -0.03 68 1 -0.02 0.12 -0.01 0.02 -0.19 0.03 -0.01 0.10 -0.01 69 6 -0.04 0.04 -0.03 0.04 -0.09 0.00 0.02 -0.08 -0.02 70 6 0.04 -0.01 0.07 -0.03 0.00 -0.10 -0.03 0.00 -0.10 71 6 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 72 6 -0.04 -0.01 -0.04 0.07 0.03 0.05 0.06 0.02 0.05 73 6 0.00 0.00 -0.02 0.09 0.01 -0.10 0.09 0.01 -0.13 74 1 -0.05 0.10 0.02 -0.01 -0.18 -0.03 -0.06 -0.17 -0.02 75 1 0.06 -0.04 -0.09 -0.06 0.01 0.11 -0.07 0.01 0.12 76 1 -0.05 -0.04 -0.04 0.04 0.06 0.10 0.03 0.04 0.09 77 1 0.06 -0.04 -0.02 0.06 -0.01 -0.13 0.10 -0.04 -0.17 78 1 0.00 0.03 0.09 0.03 -0.02 -0.16 0.04 -0.02 -0.16 79 8 -0.04 0.01 -0.01 -0.04 -0.06 0.06 -0.04 -0.07 0.07 80 8 -0.01 0.00 0.00 0.02 0.03 -0.02 0.02 0.03 -0.02 81 1 0.05 0.02 -0.05 -0.05 -0.01 0.06 -0.04 -0.01 0.06 82 8 -0.01 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 83 1 0.00 -0.02 -0.01 -0.04 -0.01 0.01 -0.03 0.00 0.01 84 8 0.01 0.00 0.00 -0.03 0.03 0.03 -0.03 0.03 0.03 85 1 -0.03 0.01 0.06 -0.02 -0.06 -0.02 -0.01 -0.02 -0.03 86 6 0.03 -0.03 0.02 -0.01 0.07 0.02 0.01 0.07 0.04 87 8 -0.01 0.02 0.00 -0.03 -0.04 0.06 -0.04 -0.04 0.07 88 8 -0.01 0.00 0.00 0.05 0.03 -0.03 0.06 0.04 -0.03 89 1 0.13 -0.14 0.07 -0.33 0.33 -0.26 -0.30 0.29 -0.25 106 107 108 A A A Frequencies -- 838.3116 846.2636 847.6554 Red. masses -- 3.9495 2.0492 3.0523 Frc consts -- 1.6353 0.8647 1.2921 IR Inten -- 49.4169 16.7367 6.6953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 0.09 -0.03 0.01 0.05 0.02 2 6 0.04 0.03 0.01 0.01 0.03 0.02 -0.03 -0.06 -0.02 3 6 0.00 0.01 -0.02 -0.02 -0.03 0.05 0.00 0.02 -0.02 4 6 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 5 6 -0.02 -0.01 0.00 -0.04 -0.10 -0.12 -0.02 -0.09 -0.06 6 1 -0.01 0.02 -0.03 -0.01 -0.07 0.05 0.02 0.05 -0.01 7 1 -0.01 0.00 0.00 0.03 0.01 0.04 -0.05 -0.01 0.07 8 1 0.01 0.06 0.04 0.32 0.72 0.44 0.24 0.54 0.33 9 1 0.03 0.03 0.02 -0.01 0.05 -0.01 -0.04 -0.10 0.04 10 8 0.00 -0.02 0.03 0.02 0.02 -0.03 -0.01 0.01 0.02 11 8 0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 12 8 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 13 1 -0.01 0.02 0.00 0.00 -0.04 -0.03 0.00 0.04 0.00 14 8 0.00 0.00 0.01 0.01 0.01 0.04 0.01 0.00 0.02 15 1 0.00 0.00 0.00 0.00 0.05 0.07 0.00 0.04 0.05 16 6 0.00 0.00 0.00 -0.09 -0.05 -0.04 -0.04 -0.04 -0.03 17 8 0.00 0.00 0.00 0.02 -0.01 0.05 0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.01 0.02 0.02 0.02 0.00 -0.01 19 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.03 -0.05 -0.07 0.01 -0.01 -0.02 21 1 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 0.02 0.01 22 1 0.00 0.00 0.00 0.01 0.00 -0.03 -0.01 0.02 0.00 23 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 0.05 -0.02 0.02 24 6 0.04 0.06 -0.10 0.01 -0.01 -0.02 -0.02 0.01 0.05 25 6 0.02 0.02 -0.01 0.01 0.06 0.02 -0.01 -0.13 -0.04 26 6 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 27 6 -0.06 -0.03 0.03 0.00 -0.04 -0.01 -0.01 0.05 0.04 28 1 -0.05 0.02 0.03 -0.03 0.02 0.00 0.10 -0.09 -0.02 29 1 -0.04 0.03 0.06 0.02 0.06 0.04 0.01 -0.14 -0.10 30 1 0.02 0.00 -0.01 -0.07 -0.05 -0.01 0.14 0.13 0.03 31 1 -0.12 -0.02 0.01 0.03 -0.07 0.00 -0.06 0.09 0.02 32 1 0.10 0.02 -0.11 0.03 -0.07 -0.05 -0.07 0.14 0.13 33 8 0.03 -0.02 -0.02 -0.02 -0.03 0.00 0.04 0.06 0.00 34 8 -0.05 -0.01 0.03 0.01 0.00 0.00 -0.03 -0.01 -0.01 35 8 0.00 -0.01 0.05 0.00 -0.01 0.01 0.00 0.02 -0.02 36 1 0.00 -0.02 0.07 -0.01 -0.01 0.04 0.01 0.02 -0.07 37 8 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 38 1 -0.04 0.03 -0.03 -0.02 0.01 -0.01 0.03 -0.03 0.03 39 6 -0.01 -0.02 0.00 0.01 0.03 0.00 -0.03 -0.05 0.00 40 8 0.03 0.01 -0.03 -0.03 -0.01 0.03 0.05 0.02 -0.05 41 8 -0.02 0.00 0.03 0.03 0.01 -0.03 -0.04 -0.02 0.05 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 43 1 -0.01 0.02 0.03 0.01 -0.03 -0.04 -0.01 0.05 0.06 44 1 -0.03 -0.07 -0.01 0.03 0.08 0.01 -0.05 -0.11 -0.02 45 1 -0.01 0.03 0.03 0.01 -0.03 -0.03 -0.02 0.05 0.05 46 6 0.05 0.00 -0.04 0.00 0.00 -0.01 -0.01 0.01 0.03 47 6 0.06 0.05 0.06 0.00 0.00 0.02 0.00 0.00 -0.04 48 6 -0.02 -0.13 -0.01 -0.01 0.03 0.00 0.03 -0.08 0.01 49 6 -0.07 -0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 50 6 0.04 0.06 0.02 0.01 -0.04 0.03 -0.02 0.10 -0.08 51 1 0.08 0.04 -0.03 0.00 0.00 -0.01 0.00 0.00 0.04 52 1 0.04 -0.15 -0.05 -0.04 0.03 0.00 0.09 -0.09 0.00 53 1 -0.21 0.12 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 54 1 0.04 0.14 0.04 0.00 -0.07 0.02 0.00 0.19 -0.07 55 1 0.14 0.18 0.12 0.00 -0.01 0.01 0.00 0.03 -0.03 56 8 -0.06 0.07 -0.01 0.00 -0.02 0.00 0.01 0.04 0.02 57 8 0.07 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 58 8 0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 59 1 0.01 0.01 -0.10 0.00 -0.01 0.03 0.00 0.02 -0.08 60 8 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.04 61 1 0.04 0.01 0.05 0.01 0.00 -0.01 -0.03 -0.02 0.02 62 6 -0.04 -0.08 0.08 -0.01 0.02 -0.01 0.02 -0.06 0.02 63 8 -0.06 0.03 -0.09 0.03 -0.01 0.03 -0.07 0.03 -0.07 64 8 0.08 -0.01 0.06 -0.02 0.01 -0.02 0.05 -0.01 0.06 65 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 66 1 0.05 0.09 0.05 -0.02 -0.02 -0.02 0.04 0.06 0.04 67 1 0.04 0.07 0.06 -0.01 -0.03 -0.02 0.03 0.06 0.05 68 1 0.02 -0.20 0.02 -0.01 0.08 0.00 0.02 -0.18 0.01 69 6 -0.04 0.05 -0.07 0.00 -0.01 -0.02 0.01 0.02 0.06 70 6 0.09 -0.03 0.17 0.01 0.00 0.01 -0.03 0.01 -0.04 71 6 0.09 -0.05 -0.03 0.01 0.00 0.00 -0.02 0.01 0.01 72 6 -0.05 0.01 -0.06 0.01 0.01 0.00 -0.01 -0.02 0.00 73 6 0.06 -0.03 -0.04 0.02 0.00 -0.03 -0.07 0.01 0.08 74 1 0.02 0.13 -0.04 -0.01 -0.01 -0.01 0.02 0.01 0.05 75 1 0.16 -0.11 -0.26 0.01 -0.01 -0.02 -0.04 0.03 0.07 76 1 -0.05 0.03 -0.04 0.00 0.02 0.01 -0.01 -0.05 -0.02 77 1 0.16 -0.09 -0.06 0.05 -0.02 -0.04 -0.13 0.07 0.10 78 1 -0.01 0.09 0.22 0.00 0.01 0.01 -0.01 -0.03 -0.04 79 8 -0.14 0.03 -0.01 -0.03 -0.01 0.01 0.07 0.02 -0.02 80 8 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 81 1 0.11 0.07 -0.13 0.01 0.01 -0.01 -0.03 -0.03 0.04 82 8 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.01 83 1 -0.04 -0.09 -0.02 -0.01 -0.01 0.00 0.03 0.04 0.01 84 8 0.00 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.02 85 1 -0.10 -0.06 0.14 -0.01 0.01 0.01 0.02 -0.02 -0.02 86 6 0.04 -0.03 0.04 0.01 0.00 0.01 -0.03 -0.01 -0.04 87 8 -0.03 0.02 0.02 -0.01 0.00 0.02 0.04 0.00 -0.04 88 8 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.03 -0.02 0.02 89 1 0.22 -0.24 0.08 -0.01 0.00 -0.02 0.00 0.02 0.05 109 110 111 A A A Frequencies -- 858.2114 859.7975 865.8352 Red. masses -- 4.5664 3.9666 4.7831 Frc consts -- 1.9816 1.7277 2.1127 IR Inten -- 5.0542 12.8224 53.2773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.03 0.00 -0.08 0.01 0.00 -0.03 2 6 -0.07 -0.10 -0.02 -0.04 0.24 0.09 0.00 0.10 0.03 3 6 -0.01 -0.01 0.00 -0.06 -0.11 0.22 -0.02 -0.03 0.07 4 6 0.01 0.00 0.00 0.04 -0.05 0.00 0.01 -0.02 0.00 5 6 0.03 -0.03 -0.01 0.07 0.07 -0.06 0.01 0.02 -0.02 6 1 0.02 0.02 0.02 -0.10 -0.33 0.17 -0.04 -0.11 0.05 7 1 -0.03 -0.01 0.03 0.23 0.03 -0.08 0.08 0.01 -0.03 8 1 0.08 0.10 0.06 -0.04 -0.17 -0.22 -0.02 -0.04 -0.07 9 1 -0.04 -0.13 0.00 -0.18 0.46 -0.10 -0.07 0.19 -0.02 10 8 -0.02 0.03 -0.03 0.02 0.02 -0.11 0.01 0.00 -0.02 11 8 -0.03 0.00 0.00 -0.04 -0.03 -0.04 -0.01 -0.01 -0.03 12 8 0.01 0.05 0.02 -0.02 -0.09 -0.06 -0.01 -0.04 -0.02 13 1 0.00 0.04 -0.01 -0.04 -0.19 -0.18 -0.05 0.00 -0.10 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.02 0.03 0.00 0.01 0.01 16 6 -0.01 -0.02 -0.01 -0.02 0.03 0.01 0.00 0.01 0.00 17 8 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 0.01 18 8 0.00 0.00 0.00 -0.03 0.01 0.04 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.02 -0.04 -0.02 0.01 -0.01 -0.01 20 1 0.00 0.00 0.00 0.02 -0.04 -0.04 0.01 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.01 0.01 0.02 -0.02 -0.03 0.00 -0.01 -0.01 23 6 0.07 -0.01 0.08 0.09 -0.03 0.04 0.00 -0.01 0.10 24 6 -0.05 0.03 -0.03 0.02 -0.03 0.02 0.00 0.10 -0.15 25 6 -0.09 -0.14 -0.02 -0.02 -0.08 -0.02 0.02 -0.01 -0.03 26 6 0.03 -0.01 -0.05 -0.04 0.05 0.04 0.05 -0.05 -0.02 27 6 0.12 0.21 -0.07 0.04 0.02 0.00 -0.06 0.00 0.05 28 1 0.10 -0.06 0.06 0.14 -0.12 0.01 0.05 -0.01 0.07 29 1 -0.19 -0.12 -0.07 0.03 -0.09 -0.07 -0.06 0.01 0.06 30 1 0.08 -0.03 0.02 0.00 0.10 0.04 0.11 0.00 -0.01 31 1 0.13 0.42 -0.01 0.01 -0.01 -0.02 -0.16 0.08 0.02 32 1 -0.07 0.11 0.03 0.01 0.01 0.04 0.10 0.07 -0.15 33 8 0.01 0.07 0.03 0.00 0.06 0.02 0.04 -0.02 -0.05 34 8 -0.02 0.00 0.00 0.04 -0.01 -0.04 -0.12 0.03 0.12 35 8 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.07 36 1 0.03 0.09 -0.16 0.00 0.00 -0.05 0.00 -0.01 0.08 37 8 0.00 -0.06 0.08 0.01 0.00 0.00 -0.01 0.01 0.00 38 1 0.04 -0.02 0.04 -0.01 -0.06 0.07 -0.05 0.04 -0.03 39 6 -0.07 -0.07 -0.01 -0.05 -0.01 -0.03 -0.06 0.00 -0.02 40 8 0.10 0.04 -0.10 0.02 0.00 -0.01 0.05 0.02 -0.04 41 8 -0.07 -0.03 0.09 -0.01 -0.01 0.02 -0.01 -0.01 0.04 42 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.02 43 1 -0.02 0.07 0.10 0.00 0.03 0.02 -0.01 0.02 0.03 44 1 -0.10 -0.26 -0.05 -0.02 -0.04 -0.01 -0.04 -0.11 -0.03 45 1 -0.04 0.08 0.09 -0.01 0.02 0.02 -0.02 0.01 0.02 46 6 0.05 -0.02 -0.02 -0.08 0.00 0.04 0.22 0.00 -0.13 47 6 -0.05 0.02 -0.02 0.00 0.00 -0.01 0.05 0.01 0.07 48 6 -0.03 0.10 -0.01 0.00 -0.06 0.00 0.03 0.09 0.02 49 6 0.01 -0.01 0.01 0.02 0.03 0.01 -0.09 -0.09 -0.06 50 6 0.05 -0.11 0.10 -0.01 0.03 0.00 -0.02 0.00 -0.05 51 1 0.07 0.02 -0.02 -0.14 -0.06 0.01 0.40 0.17 -0.03 52 1 -0.05 0.11 0.03 -0.02 -0.06 -0.03 0.12 0.10 0.05 53 1 0.05 0.00 -0.03 -0.01 0.07 0.00 -0.05 -0.20 0.00 54 1 0.06 -0.22 0.09 0.05 0.02 -0.01 -0.19 0.10 0.01 55 1 -0.09 -0.04 -0.04 0.00 0.04 0.01 0.10 -0.04 0.05 56 8 -0.02 -0.05 -0.02 0.00 0.04 -0.01 0.00 -0.08 0.04 57 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 58 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 -0.03 59 1 -0.02 -0.04 0.12 0.00 0.00 -0.03 0.02 0.03 0.01 60 8 0.02 0.02 -0.05 0.00 0.00 0.00 0.01 0.00 0.02 61 1 0.03 0.04 -0.07 -0.04 -0.03 0.01 0.04 0.04 -0.02 62 6 -0.03 0.03 0.00 0.04 -0.02 -0.03 -0.12 0.05 0.09 63 8 0.04 -0.02 0.04 -0.03 0.01 -0.02 0.06 -0.01 0.02 64 8 -0.03 0.01 -0.04 0.01 -0.01 0.03 -0.02 0.02 -0.07 65 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 66 1 -0.03 -0.03 -0.02 0.02 0.02 0.01 -0.04 -0.05 -0.03 67 1 -0.02 -0.04 -0.03 0.01 0.04 0.02 -0.03 -0.08 -0.04 68 1 -0.01 0.11 -0.01 0.01 -0.06 0.00 -0.03 0.11 0.00 69 6 0.00 -0.02 -0.07 0.00 0.00 -0.01 -0.01 0.02 0.06 70 6 0.03 -0.01 0.06 0.01 0.00 0.02 -0.04 0.01 -0.08 71 6 0.03 -0.01 -0.02 0.01 0.00 -0.01 -0.04 0.01 0.04 72 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 73 6 0.07 -0.03 -0.06 0.01 -0.01 0.00 -0.07 0.04 0.02 74 1 0.02 -0.02 -0.08 0.01 0.00 -0.01 -0.07 0.01 0.10 75 1 0.06 -0.04 -0.11 0.02 -0.01 -0.03 -0.07 0.05 0.15 76 1 0.03 0.10 0.02 0.00 0.01 0.00 -0.04 -0.13 -0.01 77 1 0.12 -0.08 -0.08 0.01 -0.01 0.00 -0.10 0.08 0.05 78 1 0.00 0.04 0.07 0.00 0.01 0.02 0.01 -0.05 -0.10 79 8 -0.08 0.00 0.02 -0.01 0.00 0.00 0.08 -0.01 -0.01 80 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 81 1 0.05 0.03 -0.05 0.01 0.01 -0.01 -0.05 -0.04 0.06 82 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 83 1 -0.04 -0.06 -0.01 -0.01 -0.01 0.00 0.05 0.08 0.01 84 8 -0.02 0.01 0.03 0.00 0.00 0.00 0.02 -0.01 -0.02 85 1 0.00 0.03 0.01 -0.01 -0.02 0.01 0.02 0.02 -0.02 86 6 0.03 0.01 0.04 0.00 0.00 0.00 -0.02 0.00 -0.03 87 8 -0.04 0.00 0.05 0.00 0.00 0.00 0.03 0.00 -0.04 88 8 0.03 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 89 1 0.04 -0.06 -0.02 0.02 -0.02 0.01 -0.07 0.09 0.00 112 113 114 A A A Frequencies -- 882.7524 890.3254 901.0739 Red. masses -- 3.5221 4.1375 3.8127 Frc consts -- 1.6171 1.9324 1.8239 IR Inten -- 18.7350 17.2633 7.2240 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 6 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 -0.03 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 8 1 0.03 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 9 1 0.03 -0.07 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 10 8 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 11 8 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.04 -0.01 0.01 -0.01 -0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.02 0.06 0.00 -0.01 -0.05 0.01 -0.02 -0.10 24 6 0.09 -0.02 -0.06 -0.06 0.01 0.04 -0.10 0.00 0.05 25 6 -0.05 0.09 0.02 0.02 -0.06 -0.01 0.02 -0.12 -0.02 26 6 -0.04 -0.04 -0.03 0.02 0.03 0.02 0.02 0.07 0.04 27 6 0.09 0.08 -0.08 -0.03 -0.04 0.03 -0.03 -0.05 0.02 28 1 -0.01 0.06 0.07 0.00 -0.05 -0.05 -0.03 -0.09 -0.08 29 1 -0.18 0.12 0.09 0.11 -0.09 -0.06 0.18 -0.16 -0.11 30 1 -0.20 -0.18 -0.05 0.11 0.11 0.03 0.14 0.17 0.06 31 1 0.13 0.19 -0.03 -0.04 -0.10 0.01 0.01 -0.17 0.00 32 1 0.18 -0.17 -0.13 -0.13 0.10 0.08 -0.24 0.14 0.10 33 8 -0.06 -0.04 -0.02 0.03 0.04 0.03 0.04 0.08 0.08 34 8 0.07 -0.02 -0.01 -0.03 0.01 -0.01 -0.05 0.00 -0.04 35 8 0.00 -0.02 0.04 0.00 0.01 -0.03 0.00 0.02 -0.04 36 1 0.01 -0.02 -0.02 -0.01 0.02 -0.01 -0.01 0.05 -0.03 37 8 0.01 -0.03 0.05 0.00 0.01 -0.02 -0.01 0.01 -0.03 38 1 -0.01 0.03 -0.01 0.02 -0.03 0.01 0.05 -0.06 0.04 39 6 -0.04 0.01 0.00 0.03 -0.01 0.00 0.05 -0.04 0.00 40 8 0.04 0.02 -0.03 -0.03 -0.01 0.02 -0.04 -0.03 0.03 41 8 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 42 6 0.00 -0.03 -0.02 0.00 0.03 0.01 0.01 0.05 0.03 43 1 -0.01 0.00 0.02 0.01 0.00 -0.01 0.01 0.02 -0.01 44 1 -0.03 -0.09 -0.03 0.02 0.06 0.02 0.03 0.10 0.03 45 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 0.02 0.00 46 6 -0.10 -0.04 -0.04 0.03 -0.03 -0.08 0.05 -0.05 -0.08 47 6 0.11 -0.02 0.12 -0.06 -0.03 0.10 0.10 0.02 0.03 48 6 -0.04 -0.11 0.00 -0.02 0.00 0.00 -0.07 -0.06 -0.02 49 6 -0.02 0.10 0.01 0.06 0.05 0.04 -0.03 0.06 0.03 50 6 0.00 -0.02 0.03 -0.01 -0.06 0.03 0.06 -0.11 0.14 51 1 -0.16 -0.11 -0.06 0.06 -0.04 -0.06 0.07 -0.06 -0.06 52 1 -0.20 -0.14 -0.12 -0.13 -0.01 -0.07 -0.20 -0.08 -0.07 53 1 -0.13 0.24 0.00 0.09 0.07 0.01 -0.13 0.23 -0.02 54 1 -0.01 -0.10 0.02 -0.07 -0.22 0.03 0.07 -0.32 0.11 55 1 0.27 0.14 0.20 0.01 -0.03 0.11 0.20 0.13 0.08 56 8 -0.02 0.08 0.01 0.02 0.02 0.03 -0.06 0.06 0.01 57 8 0.05 -0.01 0.00 -0.06 0.03 -0.09 0.08 -0.02 0.03 58 8 0.02 0.01 -0.06 0.01 0.00 -0.04 0.01 0.01 -0.02 59 1 0.04 0.04 -0.09 0.00 -0.02 0.00 0.02 0.02 0.02 60 8 0.00 0.00 -0.02 0.00 0.01 -0.03 0.02 0.02 -0.07 61 1 -0.05 -0.07 0.10 0.00 0.00 -0.01 0.01 -0.02 0.02 62 6 -0.02 -0.02 -0.01 -0.07 0.00 0.03 -0.08 -0.01 0.03 63 8 0.03 -0.02 0.03 0.04 -0.02 0.03 0.04 -0.02 0.03 64 8 -0.01 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.01 -0.03 65 6 0.01 0.05 0.01 0.01 0.03 0.01 0.01 0.05 0.01 66 1 -0.01 0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.02 -0.01 67 1 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 68 1 0.00 0.09 0.00 -0.01 0.11 0.00 -0.01 0.11 0.01 69 6 0.00 0.03 0.09 0.18 -0.09 0.18 -0.11 0.09 -0.04 70 6 -0.03 0.02 -0.04 0.00 0.03 0.07 0.00 -0.01 -0.04 71 6 0.00 -0.02 0.03 0.13 -0.08 -0.01 -0.07 0.03 0.01 72 6 -0.07 -0.05 -0.03 -0.03 0.02 -0.05 -0.03 -0.04 0.01 73 6 -0.04 0.05 0.02 0.02 0.04 0.02 -0.03 -0.01 0.02 74 1 -0.03 0.05 0.12 0.40 -0.11 -0.01 -0.23 0.12 0.07 75 1 -0.03 0.00 0.10 0.14 -0.15 -0.13 -0.07 0.08 0.09 76 1 -0.09 -0.18 -0.03 -0.07 -0.04 0.00 -0.01 -0.05 -0.02 77 1 -0.07 0.10 0.06 -0.13 0.23 0.11 0.04 -0.10 -0.03 78 1 -0.01 0.00 -0.05 -0.10 0.16 0.12 0.06 -0.09 -0.07 79 8 0.04 -0.01 -0.01 -0.08 0.07 -0.03 0.05 -0.04 0.01 80 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.02 0.03 0.03 0.07 -0.07 -0.02 -0.04 0.04 82 8 0.01 0.02 0.00 -0.03 -0.03 -0.03 0.02 0.03 0.02 83 1 0.03 0.04 0.00 -0.10 -0.12 -0.03 0.08 0.08 0.02 84 8 0.03 -0.01 -0.02 -0.01 -0.01 0.02 0.02 0.00 -0.03 85 1 -0.06 -0.08 0.08 -0.06 -0.03 0.09 -0.01 -0.05 0.01 86 6 -0.04 0.00 -0.04 -0.14 0.09 -0.10 0.05 -0.05 0.03 87 8 0.04 0.00 -0.05 0.06 0.00 -0.05 0.00 0.01 -0.01 88 8 -0.03 -0.03 0.02 -0.01 -0.06 0.03 -0.01 0.02 -0.01 89 1 -0.01 0.03 0.04 0.18 -0.18 0.15 -0.08 0.09 -0.05 115 116 117 A A A Frequencies -- 916.4733 931.4049 933.9906 Red. masses -- 3.8985 3.3145 3.5122 Frc consts -- 1.9293 1.6941 1.8052 IR Inten -- 17.8927 4.0602 15.2604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 0.02 0.00 0.00 0.01 2 6 0.00 0.01 0.00 0.02 -0.05 -0.02 0.00 -0.04 0.02 3 6 -0.01 0.00 0.01 -0.21 0.03 0.07 -0.01 0.00 -0.01 4 6 0.00 -0.01 0.00 0.06 -0.12 0.05 -0.01 0.01 0.00 5 6 0.00 0.00 -0.01 0.22 0.06 -0.16 0.03 -0.01 -0.01 6 1 -0.02 -0.01 0.01 -0.52 0.18 0.04 0.00 0.02 0.00 7 1 0.01 0.00 0.00 -0.08 -0.17 0.22 -0.05 -0.01 0.03 8 1 0.00 0.01 -0.02 0.14 0.25 -0.42 0.03 -0.01 -0.01 9 1 -0.02 0.03 0.00 0.16 -0.17 0.04 0.08 -0.07 0.01 10 8 0.00 0.00 0.01 -0.12 0.03 0.04 -0.03 0.02 -0.03 11 8 0.00 0.00 -0.02 0.09 -0.01 -0.01 0.01 0.01 0.04 12 8 0.00 -0.01 0.00 0.02 0.04 0.02 0.00 0.02 0.01 13 1 -0.02 0.02 -0.03 0.01 -0.18 -0.20 0.03 -0.06 0.02 14 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.05 0.04 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 0.03 0.01 0.01 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 23 6 -0.01 -0.01 0.05 -0.07 0.03 -0.04 0.01 0.05 -0.06 24 6 0.00 0.03 0.02 0.00 0.01 0.02 0.03 -0.06 -0.11 25 6 0.00 0.04 0.02 0.00 0.01 0.01 0.03 -0.04 -0.05 26 6 0.04 -0.04 -0.04 0.02 -0.03 0.00 -0.09 0.05 0.08 27 6 -0.03 0.02 0.04 -0.01 -0.01 0.03 0.07 -0.05 -0.09 28 1 0.05 0.01 0.02 -0.09 0.07 -0.02 -0.12 0.09 0.02 29 1 -0.08 0.06 0.04 -0.03 0.02 0.01 0.17 -0.09 -0.07 30 1 0.05 -0.04 -0.03 0.02 -0.02 -0.01 -0.17 0.01 0.05 31 1 -0.10 0.12 0.03 -0.04 -0.04 0.01 0.23 -0.29 -0.08 32 1 0.02 0.04 0.03 -0.02 0.02 0.02 0.12 -0.18 -0.17 33 8 0.00 -0.05 -0.07 0.01 -0.02 0.00 -0.02 0.08 0.12 34 8 0.00 0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 35 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 36 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 0.09 37 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 38 1 -0.04 0.04 -0.02 -0.06 0.03 -0.02 0.07 -0.06 0.03 39 6 -0.01 0.02 0.00 0.03 -0.01 0.02 -0.01 -0.02 0.00 40 8 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 41 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.01 42 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 0.02 44 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.01 45 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 46 6 0.00 -0.02 -0.10 0.01 0.00 0.00 0.01 -0.04 -0.01 47 6 -0.01 -0.11 -0.05 0.00 0.00 -0.01 -0.03 0.05 0.10 48 6 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.04 0.01 0.05 49 6 0.12 0.08 0.07 0.00 0.00 0.00 -0.04 -0.03 -0.05 50 6 -0.07 -0.05 -0.09 0.00 -0.01 0.00 0.00 0.09 0.01 51 1 0.11 -0.04 -0.01 0.01 0.01 0.00 -0.05 -0.09 -0.03 52 1 -0.24 -0.08 -0.09 -0.01 0.00 0.00 0.18 0.01 0.04 53 1 0.19 0.02 0.05 0.00 0.01 0.00 -0.06 -0.03 -0.02 54 1 -0.28 -0.24 -0.06 0.00 -0.03 0.00 0.07 0.27 0.02 55 1 -0.02 -0.17 -0.08 -0.01 0.00 -0.01 0.09 0.09 0.13 56 8 0.03 0.12 0.12 0.00 0.00 0.00 0.02 -0.07 -0.02 57 8 -0.06 0.01 -0.09 0.00 0.00 0.01 -0.04 0.00 -0.09 58 8 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.05 59 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.01 0.00 -0.11 60 8 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.04 61 1 -0.05 -0.04 -0.01 0.02 0.01 0.01 0.01 0.00 0.04 62 6 -0.05 -0.03 0.02 0.00 0.00 0.00 -0.03 0.01 0.01 63 8 0.03 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 64 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 65 6 0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.02 0.01 66 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 67 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 68 1 0.00 0.06 0.01 0.00 -0.01 0.00 -0.01 0.07 0.00 69 6 -0.06 0.03 -0.04 0.00 0.00 0.00 -0.03 0.02 0.03 70 6 0.05 -0.05 0.07 0.00 0.00 -0.01 0.04 -0.04 0.06 71 6 -0.05 0.07 -0.09 0.00 -0.01 0.01 -0.04 0.06 -0.08 72 6 0.10 0.06 0.11 -0.01 0.00 -0.01 0.09 0.04 0.09 73 6 -0.04 -0.12 0.11 0.00 0.01 -0.01 -0.05 -0.09 0.06 74 1 0.02 0.08 -0.07 -0.01 -0.01 0.00 0.05 0.08 0.01 75 1 0.01 0.10 -0.19 0.00 -0.01 0.02 0.00 0.08 -0.15 76 1 0.22 0.33 0.01 -0.02 -0.03 0.00 0.18 0.26 0.02 77 1 -0.14 -0.28 -0.06 0.01 0.02 0.01 -0.14 -0.21 -0.07 78 1 0.05 -0.07 0.08 0.00 0.00 -0.01 0.03 -0.05 0.06 79 8 0.02 0.04 -0.04 0.00 0.00 0.00 0.02 0.04 -0.04 80 8 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 81 1 0.04 0.00 -0.03 0.00 0.00 0.00 0.03 0.01 -0.03 82 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 83 1 -0.02 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.04 0.01 84 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 85 1 0.10 -0.05 -0.19 -0.01 0.01 0.01 0.06 -0.09 -0.14 86 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 87 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 88 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 89 1 0.03 -0.03 0.00 0.00 0.00 0.00 0.03 -0.03 0.02 118 119 120 A A A Frequencies -- 943.5417 956.7879 961.1377 Red. masses -- 3.2673 4.0944 4.5328 Frc consts -- 1.7138 2.2084 2.4671 IR Inten -- 50.3378 70.2060 32.4481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.02 -0.03 0.05 -0.03 0.06 -0.12 2 6 0.00 0.03 -0.03 -0.03 0.01 0.07 0.04 0.00 -0.14 3 6 -0.01 0.00 0.01 0.03 -0.03 0.03 -0.04 0.06 -0.07 4 6 0.02 -0.03 0.01 -0.05 0.08 -0.03 0.10 -0.17 0.07 5 6 -0.02 0.02 -0.01 0.05 -0.05 0.02 -0.14 0.10 -0.02 6 1 -0.08 0.02 -0.01 0.21 -0.15 0.05 -0.39 0.29 -0.11 7 1 0.06 -0.01 -0.01 -0.09 0.06 -0.03 0.21 -0.12 0.04 8 1 -0.04 0.05 -0.05 0.10 -0.08 0.12 -0.23 0.16 -0.22 9 1 -0.06 0.04 -0.01 0.00 0.03 0.01 -0.09 -0.03 -0.03 10 8 0.03 -0.02 0.04 -0.06 0.04 -0.06 0.15 -0.10 0.13 11 8 -0.01 -0.01 -0.04 0.06 0.01 -0.02 -0.13 0.02 0.02 12 8 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 13 1 -0.02 0.03 -0.02 -0.03 0.05 -0.03 0.02 -0.02 0.01 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 15 1 0.00 0.01 0.02 0.00 -0.02 -0.02 0.00 0.04 0.05 16 6 0.00 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.08 -0.06 17 8 0.00 0.00 0.01 0.01 0.00 -0.04 -0.01 -0.01 0.09 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 19 6 0.00 -0.01 -0.01 -0.02 0.03 0.02 0.04 -0.06 -0.04 20 1 0.00 -0.01 -0.01 -0.02 0.04 0.05 0.05 -0.10 -0.12 21 1 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 0.03 -0.01 22 1 0.00 0.00 -0.01 -0.01 0.01 0.03 0.02 -0.03 -0.08 23 6 -0.01 -0.07 0.03 0.00 0.16 0.04 0.08 0.09 0.03 24 6 0.00 0.04 0.10 -0.09 -0.03 0.14 -0.04 -0.05 0.03 25 6 -0.04 0.03 0.06 0.07 0.05 0.06 0.05 0.02 0.01 26 6 0.07 -0.04 -0.07 0.04 -0.06 0.01 -0.02 -0.01 0.02 27 6 -0.06 0.07 0.08 -0.02 -0.12 0.04 0.05 -0.05 0.00 28 1 0.10 -0.16 -0.04 0.04 0.40 0.05 0.08 0.20 0.05 29 1 -0.19 0.08 0.07 0.19 0.01 -0.01 0.17 -0.02 -0.04 30 1 0.14 0.01 -0.05 0.02 -0.06 -0.01 -0.09 -0.06 0.00 31 1 -0.20 0.32 0.08 -0.01 -0.33 -0.01 0.18 -0.19 0.02 32 1 -0.11 0.16 0.16 -0.25 0.14 0.22 -0.09 -0.03 0.03 33 8 0.02 -0.05 -0.09 0.03 -0.04 -0.06 -0.01 0.01 0.01 34 8 0.01 -0.03 -0.05 0.00 0.00 -0.03 0.00 0.01 0.00 35 8 0.00 0.00 -0.05 0.00 0.01 -0.09 0.00 0.00 -0.02 36 1 0.01 0.05 -0.12 -0.03 -0.01 0.06 -0.02 -0.03 0.07 37 8 0.00 -0.01 0.04 -0.01 0.03 -0.05 0.00 0.01 -0.02 38 1 -0.07 0.05 -0.01 -0.02 0.06 -0.07 -0.01 0.02 -0.03 39 6 0.03 0.00 -0.01 -0.10 0.09 0.06 -0.08 0.06 0.02 40 8 -0.03 -0.03 0.01 0.10 0.12 -0.04 0.06 0.07 -0.02 41 8 0.02 0.02 -0.02 -0.04 -0.05 0.04 -0.02 -0.04 0.03 42 6 0.00 0.03 0.02 -0.03 -0.18 -0.08 -0.02 -0.10 -0.05 43 1 0.01 0.00 -0.02 -0.05 -0.07 0.01 -0.03 -0.04 0.01 44 1 0.03 0.08 0.02 -0.08 -0.28 -0.09 -0.05 -0.17 -0.06 45 1 0.01 0.00 -0.02 -0.05 -0.08 0.01 -0.03 -0.05 0.01 46 6 -0.04 -0.07 0.07 0.00 -0.04 0.02 0.00 -0.02 0.00 47 6 -0.02 0.10 0.11 -0.01 0.04 0.01 0.00 0.00 -0.02 48 6 0.03 0.00 0.05 0.00 -0.01 0.01 0.00 -0.01 0.00 49 6 -0.06 0.00 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 50 6 0.09 0.04 0.05 0.05 -0.01 0.03 0.01 0.01 0.00 51 1 -0.15 -0.13 0.00 -0.03 -0.07 0.01 0.00 -0.04 0.00 52 1 0.17 0.01 0.06 0.03 -0.01 0.02 0.01 -0.01 0.00 53 1 -0.16 0.12 -0.04 -0.05 0.08 -0.01 0.00 0.01 0.00 54 1 0.30 0.19 0.03 0.14 0.02 0.01 0.02 0.03 0.00 55 1 0.11 0.22 0.17 0.01 0.07 0.03 -0.02 0.00 -0.02 56 8 -0.01 -0.09 -0.09 -0.01 -0.02 -0.03 0.00 0.01 0.00 57 8 -0.01 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 58 8 0.01 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.01 59 1 0.01 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 0.00 60 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 -0.01 0.06 0.00 0.00 0.00 -0.02 -0.01 -0.01 62 6 -0.01 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 63 8 0.02 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 64 8 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 65 6 0.01 0.04 0.01 0.00 0.03 0.01 0.00 0.02 0.00 66 1 -0.02 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 67 1 -0.01 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 68 1 0.00 0.09 0.00 0.00 0.06 0.00 0.00 0.04 0.00 69 6 -0.02 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 70 6 0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 0.00 71 6 -0.03 0.04 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 72 6 0.05 0.02 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 73 6 -0.03 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 74 1 0.02 0.07 0.04 0.00 0.01 0.01 0.00 -0.02 -0.02 75 1 -0.01 0.05 -0.07 0.00 0.00 0.00 0.00 -0.01 0.01 76 1 0.10 0.14 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 77 1 -0.07 -0.13 -0.06 0.01 -0.01 0.00 0.00 0.02 0.02 78 1 0.02 -0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 79 8 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 -0.10 -0.06 -0.01 -0.02 0.01 -0.01 0.00 0.01 86 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 963.0844 981.6073 998.6955 Red. masses -- 4.0081 3.7755 3.4219 Frc consts -- 2.1903 2.1434 2.0109 IR Inten -- 22.3540 3.6701 103.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 25 6 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 28 1 0.02 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 29 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 32 1 -0.04 0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 33 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 34 8 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 35 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 45 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.17 0.01 -0.01 -0.04 0.01 0.00 -0.01 0.01 47 6 0.02 -0.04 0.14 -0.08 -0.01 -0.07 0.01 -0.02 -0.03 48 6 -0.06 0.07 0.01 0.01 0.00 -0.04 0.00 0.01 -0.01 49 6 -0.02 -0.03 0.03 0.05 -0.01 0.00 0.00 -0.01 0.00 50 6 -0.04 -0.11 0.05 0.01 0.04 -0.03 0.01 0.00 -0.01 51 1 0.01 0.35 -0.03 0.00 -0.08 0.02 0.00 0.00 0.01 52 1 -0.21 0.05 -0.07 0.06 0.01 0.01 0.00 0.01 0.00 53 1 0.02 -0.07 0.01 0.07 -0.04 0.00 0.02 -0.03 0.00 54 1 -0.14 -0.38 0.04 0.04 0.14 -0.02 0.03 0.04 0.00 55 1 0.17 0.05 0.19 -0.25 -0.12 -0.12 -0.06 -0.03 -0.04 56 8 -0.01 -0.05 -0.03 0.01 0.03 0.01 -0.01 0.02 -0.01 57 8 0.01 0.00 -0.03 0.01 0.00 0.03 0.00 -0.01 0.03 58 8 0.01 -0.01 -0.07 -0.01 0.00 0.05 -0.01 0.00 0.02 59 1 0.01 -0.02 0.10 -0.03 -0.03 0.03 0.00 0.00 0.03 60 8 0.02 0.02 -0.05 -0.01 -0.01 0.03 0.00 0.00 0.01 61 1 0.03 0.02 -0.07 0.00 0.02 -0.04 0.00 0.01 -0.02 62 6 0.14 0.09 0.02 -0.04 -0.04 -0.01 0.00 -0.01 -0.01 63 8 -0.08 0.15 -0.06 0.02 -0.06 0.01 0.00 -0.01 0.00 64 8 0.03 -0.05 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 65 6 -0.02 -0.21 -0.03 0.01 0.08 0.01 0.00 0.01 0.00 66 1 0.03 -0.11 0.03 0.00 0.05 0.00 0.00 0.01 0.00 67 1 0.03 -0.09 0.02 -0.01 0.04 0.00 0.00 0.01 0.00 68 1 0.00 -0.31 -0.03 0.00 0.08 0.01 0.00 0.01 0.00 69 6 0.00 0.07 0.10 0.08 0.17 0.13 0.00 0.13 0.08 70 6 0.04 -0.05 0.02 0.08 -0.14 0.01 -0.09 0.26 -0.02 71 6 -0.06 0.04 -0.02 -0.14 0.01 0.04 0.15 0.04 -0.15 72 6 0.02 -0.01 0.05 -0.07 -0.03 0.03 0.05 -0.04 0.05 73 6 0.01 -0.04 -0.02 0.13 0.00 -0.09 0.04 -0.04 -0.05 74 1 -0.01 0.17 0.17 0.04 0.33 0.29 -0.32 0.13 0.33 75 1 -0.03 0.06 -0.07 -0.10 0.05 0.02 0.15 0.05 -0.17 76 1 0.07 0.10 -0.01 -0.02 0.04 -0.02 0.04 0.05 0.08 77 1 0.02 -0.21 -0.15 0.32 -0.31 -0.28 0.12 -0.34 -0.26 78 1 0.07 -0.06 -0.01 0.19 -0.15 -0.09 -0.18 0.20 0.09 79 8 -0.03 -0.02 -0.02 -0.14 -0.09 0.02 0.05 -0.14 0.05 80 8 0.00 0.01 -0.01 0.02 0.05 -0.04 -0.05 -0.06 0.06 81 1 0.01 0.00 -0.01 0.02 -0.02 0.02 0.03 0.07 -0.10 82 8 0.02 0.01 0.01 0.04 0.04 0.03 -0.03 -0.04 -0.03 83 1 0.05 0.05 0.01 0.19 0.17 0.04 -0.32 -0.29 -0.06 84 8 0.01 0.00 -0.01 0.05 -0.01 -0.04 -0.04 0.01 0.04 85 1 0.07 0.03 -0.10 0.03 0.02 0.00 0.02 0.03 -0.05 86 6 -0.05 0.01 -0.02 -0.08 0.03 -0.02 -0.03 0.02 -0.01 87 8 0.04 0.00 -0.05 0.07 0.01 -0.07 0.03 -0.01 -0.06 88 8 -0.02 -0.02 0.01 -0.04 -0.05 0.01 -0.02 -0.02 0.01 89 1 0.00 0.02 -0.01 -0.02 0.07 -0.05 -0.02 0.02 0.07 124 125 126 A A A Frequencies -- 1008.9935 1027.0213 1034.9482 Red. masses -- 3.9719 4.1043 3.6528 Frc consts -- 2.3825 2.5506 2.3052 IR Inten -- 115.8434 302.5863 15.8988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.11 -0.03 -0.01 0.06 0.00 0.00 0.01 2 6 -0.05 0.04 -0.14 0.08 0.00 -0.05 0.05 0.00 -0.01 3 6 -0.06 -0.01 0.11 -0.08 0.00 0.05 -0.02 -0.01 0.01 4 6 0.12 0.13 -0.02 0.07 0.09 0.01 0.01 0.03 0.01 5 6 -0.08 -0.04 0.01 -0.04 -0.02 -0.02 0.00 -0.01 -0.01 6 1 -0.20 0.05 0.08 -0.30 0.12 0.02 -0.08 0.03 0.00 7 1 0.31 0.20 -0.22 0.19 0.13 -0.11 0.03 0.04 -0.02 8 1 -0.07 0.19 -0.01 -0.04 0.17 -0.07 0.01 0.02 0.00 9 1 -0.19 0.14 -0.18 0.24 -0.02 -0.11 0.11 -0.01 -0.02 10 8 0.08 -0.02 0.05 0.06 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 -0.01 -0.06 -0.01 0.00 0.11 -0.01 0.00 0.04 12 8 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.05 -0.08 -0.14 0.00 -0.10 -0.05 0.02 -0.04 0.02 14 8 -0.02 -0.06 -0.07 -0.01 -0.04 -0.05 0.00 -0.01 -0.02 15 1 -0.01 0.15 0.31 -0.01 0.09 0.19 0.00 0.01 0.03 16 6 0.04 -0.09 0.09 0.03 -0.08 0.09 0.01 -0.02 0.02 17 8 0.04 -0.03 -0.11 0.04 -0.04 -0.10 0.01 -0.01 -0.02 18 8 0.00 0.03 -0.04 -0.01 0.03 -0.02 0.00 0.01 0.00 19 6 -0.05 0.08 0.06 -0.05 0.08 0.06 -0.01 0.02 0.01 20 1 -0.05 0.12 0.13 -0.04 0.10 0.10 -0.01 0.02 0.02 21 1 0.01 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 0.01 22 1 -0.04 0.05 0.09 -0.04 0.05 0.09 -0.01 0.01 0.02 23 6 -0.03 0.08 -0.12 0.01 -0.09 0.14 0.08 -0.01 0.03 24 6 0.05 -0.02 0.00 -0.15 0.00 -0.07 0.14 -0.04 0.12 25 6 -0.03 0.02 -0.02 0.06 0.00 0.04 0.07 0.00 0.04 26 6 0.02 -0.05 -0.01 -0.03 0.03 -0.01 -0.11 -0.01 -0.02 27 6 0.12 0.04 0.16 -0.11 -0.04 -0.17 -0.06 0.03 -0.06 28 1 0.00 0.03 -0.14 -0.03 0.01 0.16 0.07 -0.01 0.04 29 1 -0.17 0.05 -0.01 0.31 -0.06 0.01 0.11 -0.01 0.00 30 1 0.02 -0.03 -0.02 -0.14 -0.08 -0.02 -0.19 -0.04 -0.05 31 1 0.24 -0.04 0.19 -0.17 0.10 -0.16 -0.10 0.07 -0.07 32 1 0.05 -0.16 -0.10 -0.09 0.18 0.08 0.02 -0.02 0.10 33 8 -0.04 -0.02 0.07 0.08 0.07 -0.06 -0.03 -0.02 -0.03 34 8 -0.03 0.01 -0.01 0.09 -0.04 0.03 -0.05 0.01 -0.11 35 8 0.00 -0.02 0.03 0.00 0.02 -0.03 0.01 0.02 -0.06 36 1 0.01 0.01 -0.03 -0.03 -0.01 0.09 -0.04 -0.10 0.14 37 8 0.00 0.02 -0.01 0.01 -0.02 0.02 0.01 -0.02 0.02 38 1 0.00 0.04 -0.04 -0.05 0.00 0.01 -0.06 0.04 -0.02 39 6 0.04 -0.02 0.05 -0.04 0.01 -0.06 -0.03 0.01 -0.02 40 8 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.04 -0.02 41 8 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 42 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.04 0.01 43 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.03 0.02 44 1 0.00 -0.03 -0.01 0.01 0.04 0.01 -0.01 -0.01 0.00 45 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.01 46 6 0.01 0.00 0.00 -0.04 0.01 -0.01 0.08 -0.02 -0.10 47 6 0.01 -0.01 -0.01 -0.03 0.01 0.04 -0.04 0.05 -0.06 48 6 0.01 0.00 0.00 -0.06 0.01 -0.01 0.13 -0.06 -0.01 49 6 -0.01 0.00 0.00 0.05 -0.03 -0.01 -0.11 0.05 0.04 50 6 0.00 -0.01 0.00 0.00 0.04 0.01 -0.11 0.03 0.09 51 1 0.01 0.00 0.00 -0.06 0.00 -0.01 0.04 -0.15 -0.08 52 1 0.02 0.00 0.01 -0.13 0.00 -0.05 0.45 -0.04 0.09 53 1 -0.01 -0.01 0.01 0.09 -0.04 -0.03 -0.25 0.22 0.04 54 1 0.00 0.00 0.00 0.01 0.07 0.01 -0.18 -0.16 0.08 55 1 -0.01 -0.01 -0.01 0.03 0.00 0.03 -0.15 -0.12 -0.14 56 8 0.00 0.01 0.00 0.01 -0.01 0.01 0.02 -0.03 0.07 57 8 -0.01 0.00 0.00 0.04 0.00 -0.01 0.00 -0.01 0.02 58 8 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.06 59 1 0.00 0.01 -0.02 -0.01 -0.03 0.11 0.01 0.04 -0.23 60 8 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.02 0.03 -0.08 61 1 0.00 -0.02 0.05 0.02 0.08 -0.17 -0.06 -0.13 0.22 62 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.03 0.06 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 66 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 -0.01 67 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.02 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 69 6 0.01 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 70 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 72 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 73 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 74 1 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.00 0.02 0.04 75 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 76 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 77 1 0.00 -0.01 -0.01 0.01 0.03 0.03 0.02 -0.03 -0.05 78 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 79 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 85 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.01 -0.04 86 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 127 128 129 A A A Frequencies -- 1043.6333 1047.6052 1051.5825 Red. masses -- 5.9081 6.6396 3.3326 Frc consts -- 3.7913 4.2932 2.1713 IR Inten -- 850.9216 43.0412 63.7114 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.06 0.01 -0.04 0.00 0.00 0.00 2 6 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 -0.02 0.01 0.01 0.04 0.02 0.01 -0.02 0.01 -0.01 4 6 0.07 0.13 0.12 0.14 0.26 0.28 0.02 -0.01 -0.01 5 6 0.01 -0.03 -0.01 0.05 -0.08 0.01 -0.02 0.00 0.00 6 1 -0.25 0.08 -0.03 -0.29 0.03 -0.06 -0.05 0.04 -0.01 7 1 0.12 0.14 0.04 0.18 0.25 0.20 0.04 0.00 -0.02 8 1 0.05 -0.03 0.09 0.16 -0.19 0.28 -0.03 0.03 -0.03 9 1 0.17 -0.06 0.01 -0.07 -0.02 0.08 0.04 -0.03 0.01 10 8 -0.04 0.01 0.01 -0.13 0.01 0.05 0.03 0.00 -0.02 11 8 -0.03 0.01 0.07 0.02 0.00 -0.03 0.00 0.00 0.03 12 8 -0.02 -0.01 -0.01 -0.04 -0.05 -0.03 0.00 0.00 0.01 13 1 -0.02 0.01 0.00 -0.04 0.10 0.10 -0.02 0.00 -0.05 14 8 -0.03 -0.08 -0.10 -0.07 -0.17 -0.22 0.00 0.00 0.00 15 1 -0.03 0.05 0.12 -0.07 0.05 0.17 0.00 0.02 0.04 16 6 0.00 0.01 -0.01 -0.02 0.11 -0.13 0.00 -0.01 0.01 17 8 -0.01 0.01 0.01 -0.08 0.10 0.14 0.01 -0.01 -0.02 18 8 0.00 0.00 0.00 0.03 -0.05 0.02 0.00 0.01 0.00 19 6 0.01 -0.01 -0.01 0.08 -0.12 -0.11 -0.01 0.01 0.01 20 1 0.00 -0.01 0.00 0.04 -0.11 -0.11 -0.01 0.01 0.01 21 1 0.00 -0.01 -0.01 0.01 -0.02 -0.06 0.00 0.00 0.01 22 1 0.01 -0.01 -0.01 0.07 -0.08 -0.12 -0.01 0.01 0.01 23 6 0.08 -0.01 0.05 -0.04 -0.01 -0.02 -0.05 -0.08 0.02 24 6 0.14 0.08 0.09 -0.05 -0.02 -0.04 0.03 0.07 -0.02 25 6 0.01 -0.06 -0.02 -0.01 0.01 0.01 -0.09 -0.04 -0.05 26 6 -0.01 0.05 0.06 0.00 0.00 -0.02 0.10 0.08 0.06 27 6 -0.05 -0.04 -0.14 0.02 0.01 0.04 0.03 -0.07 -0.07 28 1 -0.03 0.06 0.13 -0.01 -0.06 -0.04 -0.13 -0.07 0.07 29 1 -0.03 -0.04 0.01 0.01 0.01 0.00 -0.20 -0.01 0.03 30 1 0.12 0.11 0.12 -0.03 -0.01 -0.03 0.26 0.13 0.15 31 1 -0.08 -0.14 -0.19 -0.02 0.03 0.03 0.04 -0.12 -0.08 32 1 0.01 0.06 0.03 0.01 0.00 -0.01 0.08 0.06 -0.02 33 8 -0.07 -0.07 -0.02 0.03 0.02 0.00 -0.02 -0.02 -0.02 34 8 -0.15 0.08 0.05 0.06 -0.03 -0.02 -0.01 0.01 0.06 35 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.04 36 1 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.05 0.09 -0.23 37 8 0.00 0.01 -0.03 0.00 -0.01 0.01 -0.01 0.02 -0.04 38 1 0.00 -0.12 0.11 0.01 0.04 -0.04 0.07 -0.18 0.16 39 6 -0.05 0.03 -0.03 0.02 -0.01 0.01 0.01 0.03 0.01 40 8 0.01 -0.04 -0.02 0.00 0.04 0.02 0.01 0.08 0.04 41 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.01 -0.01 42 6 0.01 0.03 0.01 -0.01 -0.03 -0.01 -0.03 -0.09 -0.02 43 1 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.02 -0.07 -0.05 44 1 -0.01 -0.02 0.00 0.01 0.02 0.00 0.02 0.04 -0.01 45 1 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.09 -0.04 46 6 0.05 -0.04 0.17 -0.03 0.03 -0.07 -0.04 0.03 0.03 47 6 0.20 -0.11 -0.06 -0.10 0.06 0.04 -0.11 0.13 0.00 48 6 0.02 0.05 0.04 -0.02 -0.02 -0.02 0.04 -0.08 0.01 49 6 -0.05 0.02 -0.03 0.03 -0.01 0.01 -0.03 0.10 0.06 50 6 0.11 -0.13 -0.09 -0.04 0.05 0.03 0.00 -0.08 -0.10 51 1 0.13 0.17 0.15 -0.05 -0.05 -0.06 0.11 0.11 0.13 52 1 -0.18 0.05 0.03 0.06 -0.02 -0.02 0.22 -0.06 0.08 53 1 0.02 -0.12 0.01 0.00 0.04 0.00 -0.20 0.26 0.09 54 1 0.20 0.01 -0.09 -0.09 -0.02 0.03 -0.11 -0.30 -0.11 55 1 0.15 0.16 0.06 -0.06 -0.06 -0.01 -0.10 0.06 -0.02 56 8 -0.08 0.09 -0.12 0.04 -0.05 0.05 0.06 -0.09 0.03 57 8 -0.15 0.01 0.04 0.07 0.00 -0.02 0.06 -0.01 0.01 58 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 59 1 0.04 0.06 -0.08 -0.02 -0.04 0.05 0.00 0.00 -0.13 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 61 1 -0.01 -0.05 0.11 0.01 0.03 -0.06 -0.04 -0.12 0.21 62 6 0.02 -0.02 -0.06 0.00 0.01 0.02 0.04 0.01 -0.03 63 8 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.01 64 8 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 65 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 66 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.02 0.00 67 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 68 1 0.00 0.04 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 69 6 0.05 -0.03 0.02 -0.02 0.02 -0.01 -0.01 -0.01 0.01 70 6 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 71 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 72 6 0.02 0.03 0.03 -0.01 -0.01 -0.02 0.02 -0.02 -0.01 73 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.04 74 1 0.08 0.01 0.03 -0.04 -0.01 -0.02 -0.03 0.02 0.04 75 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 76 1 0.02 0.01 0.02 -0.01 0.00 -0.01 0.02 -0.01 0.00 77 1 -0.08 -0.04 -0.07 0.04 0.02 0.04 0.03 0.00 -0.01 78 1 0.03 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 79 8 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 80 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.03 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 84 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 85 1 -0.01 -0.05 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 86 6 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 87 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 88 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 130 131 132 A A A Frequencies -- 1054.7495 1060.2610 1064.3685 Red. masses -- 5.5741 5.7286 5.0299 Frc consts -- 3.6536 3.7942 3.3573 IR Inten -- 196.2100 27.7485 139.5834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.00 7 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.01 0.01 0.02 0.00 0.00 0.07 -0.02 0.00 10 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.03 -0.01 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 23 6 -0.10 -0.10 0.01 0.06 0.08 0.01 -0.01 -0.13 -0.04 24 6 -0.08 0.01 -0.08 0.02 0.01 0.02 0.20 0.04 0.09 25 6 -0.08 -0.01 0.00 0.02 0.01 -0.03 -0.03 -0.06 0.03 26 6 0.09 0.05 0.01 -0.01 -0.02 0.01 -0.01 0.06 0.04 27 6 0.03 -0.04 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.06 28 1 -0.11 -0.17 0.00 0.05 0.19 0.04 -0.06 -0.35 -0.04 29 1 -0.09 0.00 0.05 -0.01 0.02 -0.04 -0.20 -0.01 0.06 30 1 0.12 0.04 0.04 0.04 0.01 0.02 0.07 0.10 0.08 31 1 0.02 0.01 0.00 0.01 -0.08 -0.02 -0.02 0.03 -0.07 32 1 0.01 0.08 -0.01 0.00 -0.05 -0.02 0.11 0.03 0.05 33 8 0.05 0.05 -0.02 -0.03 -0.03 0.01 -0.05 -0.03 -0.01 34 8 0.10 -0.06 -0.01 -0.06 0.05 0.06 -0.07 0.01 -0.10 35 8 -0.01 0.00 0.02 0.00 -0.01 0.02 0.00 0.02 -0.03 36 1 0.04 0.11 -0.21 0.00 -0.04 0.06 0.00 0.00 -0.07 37 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 38 1 0.04 -0.08 0.08 0.00 0.01 -0.02 0.02 -0.13 0.13 39 6 0.03 0.02 0.02 -0.03 -0.01 -0.02 0.03 0.04 0.04 40 8 0.01 0.12 0.06 -0.01 -0.10 -0.05 0.02 0.16 0.08 41 8 0.02 0.02 -0.02 -0.01 -0.01 0.02 0.02 0.02 -0.02 42 6 -0.04 -0.12 -0.03 0.03 0.10 0.02 -0.05 -0.16 -0.04 43 1 -0.03 -0.09 -0.07 0.02 0.07 0.06 -0.04 -0.13 -0.09 44 1 0.03 0.06 0.00 -0.03 -0.05 0.00 0.04 0.06 -0.01 45 1 0.01 -0.12 -0.05 -0.01 0.09 0.04 0.01 -0.16 -0.06 46 6 0.03 -0.20 0.01 0.01 -0.16 0.09 0.03 0.05 -0.08 47 6 0.12 -0.07 -0.10 -0.17 0.12 0.04 -0.04 -0.08 0.07 48 6 0.08 -0.01 0.00 -0.05 -0.08 0.05 -0.04 0.07 0.02 49 6 -0.05 0.06 -0.06 0.11 0.08 0.01 0.04 -0.12 -0.01 50 6 -0.04 0.02 0.04 0.01 -0.07 -0.13 -0.01 0.09 0.10 51 1 -0.11 -0.43 -0.04 0.06 -0.32 0.17 -0.12 -0.02 -0.16 52 1 0.08 0.00 0.05 -0.15 -0.07 0.04 -0.07 0.05 -0.06 53 1 -0.04 0.03 -0.04 0.16 0.02 0.03 0.16 -0.20 -0.06 54 1 0.09 0.23 0.04 0.04 -0.01 -0.12 0.01 0.15 0.11 55 1 -0.01 -0.03 -0.09 -0.08 0.23 0.09 0.02 -0.10 0.06 56 8 -0.05 0.10 -0.03 0.04 -0.03 -0.05 -0.01 0.01 0.01 57 8 -0.10 0.00 0.03 0.02 0.01 -0.13 -0.02 0.02 -0.11 58 8 -0.01 0.00 0.04 0.02 0.02 -0.06 0.00 0.00 -0.03 59 1 0.02 0.07 -0.18 0.00 -0.04 -0.01 -0.01 -0.05 0.16 60 8 -0.01 0.00 0.04 -0.02 -0.01 0.01 0.00 0.00 0.01 61 1 -0.06 -0.04 0.07 -0.01 -0.03 0.09 0.08 0.09 -0.12 62 6 -0.06 0.04 0.05 -0.02 0.04 0.01 -0.02 0.00 0.03 63 8 0.05 0.24 0.05 0.03 0.16 0.04 -0.01 -0.05 -0.02 64 8 -0.02 0.02 -0.04 -0.03 0.03 -0.03 0.01 -0.01 0.00 65 6 0.02 -0.24 0.01 0.01 -0.16 0.01 0.00 0.04 0.00 66 1 -0.07 -0.19 -0.02 -0.05 -0.15 -0.02 0.02 0.03 0.00 67 1 0.00 -0.20 -0.07 -0.01 -0.15 -0.06 0.00 0.04 0.02 68 1 -0.04 0.10 -0.03 -0.02 0.08 -0.02 0.01 -0.03 0.01 69 6 0.05 -0.01 0.01 0.02 0.13 -0.10 0.01 0.09 -0.08 70 6 0.01 -0.02 0.00 -0.02 0.08 -0.04 -0.02 0.06 -0.03 71 6 0.00 0.01 0.00 0.01 -0.07 0.03 0.01 -0.05 0.02 72 6 0.00 0.02 0.03 -0.10 0.00 -0.03 -0.09 0.01 -0.01 73 6 0.00 0.00 -0.01 0.10 0.02 0.18 0.07 0.02 0.15 74 1 0.06 0.01 0.01 0.01 -0.06 -0.24 0.03 -0.07 -0.21 75 1 0.00 0.00 -0.01 0.02 -0.05 0.03 0.03 -0.04 0.00 76 1 0.01 0.00 0.02 -0.08 0.14 -0.02 -0.07 0.10 -0.02 77 1 -0.04 -0.04 -0.06 0.15 -0.01 0.17 0.06 0.00 0.13 78 1 0.02 -0.01 -0.01 -0.01 0.03 -0.02 -0.01 0.03 -0.02 79 8 -0.02 0.00 0.00 -0.02 -0.11 0.06 -0.01 -0.07 0.04 80 8 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 81 1 0.01 0.00 0.00 0.02 0.01 -0.02 0.01 0.01 -0.02 82 8 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.02 0.00 83 1 0.01 0.00 0.01 0.05 0.05 0.01 0.03 0.03 0.01 84 8 0.01 -0.01 -0.01 0.04 -0.03 -0.04 0.05 -0.03 -0.03 85 1 0.01 -0.02 -0.01 -0.06 0.04 0.17 -0.01 0.08 0.08 86 6 -0.01 0.01 -0.01 0.05 -0.06 0.05 0.04 -0.04 0.03 87 8 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 88 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 89 1 0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.01 133 134 135 A A A Frequencies -- 1072.7584 1081.3963 1086.0263 Red. masses -- 3.6876 4.3692 3.2665 Frc consts -- 2.5003 3.0104 2.2699 IR Inten -- 65.2454 65.1673 42.2644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 2 6 -0.08 -0.02 0.05 0.04 0.01 -0.03 -0.05 0.00 -0.01 3 6 -0.04 0.04 -0.02 0.01 -0.02 0.01 -0.03 0.01 0.01 4 6 0.06 -0.01 -0.02 -0.02 0.00 0.00 0.02 -0.02 -0.08 5 6 -0.04 0.00 0.03 0.01 0.00 -0.01 -0.02 -0.02 0.04 6 1 -0.04 0.04 -0.01 0.02 0.00 0.01 0.05 0.03 0.03 7 1 0.08 0.00 -0.04 -0.02 0.01 -0.01 0.07 0.00 -0.13 8 1 -0.06 0.01 0.01 0.02 -0.02 0.02 -0.01 -0.07 0.09 9 1 -0.03 -0.05 0.05 0.04 0.00 -0.03 -0.05 -0.01 -0.01 10 8 0.04 -0.01 -0.03 -0.02 0.00 0.02 0.00 0.00 0.01 11 8 0.03 0.00 0.02 -0.03 0.00 0.00 0.02 -0.01 -0.02 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.00 -0.11 0.01 -0.01 0.01 0.01 -0.08 -0.07 14 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 0.01 15 1 0.01 0.06 0.12 0.00 -0.02 -0.04 0.02 0.07 0.13 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 17 8 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.03 0.04 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.02 -0.03 -0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.03 22 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.03 23 6 -0.04 0.08 0.09 0.03 -0.03 -0.04 -0.12 -0.06 0.04 24 6 0.04 0.06 0.01 0.11 0.06 0.05 0.00 0.07 -0.05 25 6 -0.06 -0.05 0.08 0.04 -0.05 0.02 0.13 -0.09 0.09 26 6 0.13 -0.03 0.16 -0.05 -0.02 0.05 -0.11 -0.11 0.12 27 6 0.06 -0.02 -0.05 0.01 0.05 -0.02 0.10 0.10 0.02 28 1 -0.13 0.30 0.17 0.02 -0.17 -0.05 -0.13 -0.20 0.03 29 1 -0.37 0.03 0.10 -0.09 -0.01 0.00 0.20 -0.11 0.02 30 1 0.26 0.01 0.23 -0.02 0.01 0.06 -0.41 -0.30 0.01 31 1 0.12 -0.20 -0.06 0.00 0.03 -0.04 0.09 0.20 0.05 32 1 -0.04 0.17 0.07 0.02 0.01 -0.01 -0.05 0.22 0.04 33 8 -0.04 -0.07 -0.03 -0.06 -0.05 0.01 0.02 0.00 -0.03 34 8 0.05 -0.04 -0.04 -0.08 0.04 0.00 0.00 0.00 0.05 35 8 -0.02 0.02 -0.06 0.01 0.02 -0.03 0.00 0.05 -0.11 36 1 0.00 0.04 -0.13 -0.04 -0.10 0.17 -0.10 -0.15 0.37 37 8 -0.03 0.06 -0.13 0.00 0.01 -0.03 -0.01 0.03 -0.08 38 1 0.08 -0.19 0.12 0.00 -0.03 0.01 0.00 0.00 -0.05 39 6 -0.03 -0.01 -0.03 0.01 0.01 0.02 0.05 -0.02 0.01 40 8 -0.01 -0.13 -0.07 0.00 0.04 0.02 -0.01 0.03 0.02 41 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 -0.02 42 6 0.04 0.12 0.03 -0.01 -0.04 -0.01 -0.02 -0.03 0.00 43 1 0.03 0.09 0.06 -0.01 -0.04 -0.03 0.00 -0.03 -0.04 44 1 -0.03 -0.04 0.01 0.01 0.01 0.00 0.03 0.07 0.01 45 1 0.00 0.11 0.04 0.00 -0.04 -0.02 0.01 -0.05 -0.03 46 6 -0.03 0.02 -0.09 0.00 -0.10 -0.01 0.01 0.00 0.05 47 6 -0.01 -0.04 0.02 -0.07 0.07 0.02 0.02 0.02 -0.02 48 6 0.00 0.03 -0.03 -0.10 -0.02 -0.09 0.01 -0.02 0.03 49 6 0.00 -0.05 -0.02 0.16 -0.04 -0.04 -0.02 0.04 0.00 50 6 0.00 0.06 0.07 0.04 0.00 -0.03 -0.02 -0.04 -0.04 51 1 -0.16 -0.09 -0.15 -0.04 -0.30 0.02 0.11 0.10 0.10 52 1 0.05 0.03 -0.04 -0.38 -0.03 -0.12 0.00 -0.01 0.05 53 1 0.00 -0.01 -0.04 0.27 -0.14 -0.05 -0.04 0.05 0.02 54 1 0.00 0.11 0.08 0.08 0.16 -0.01 -0.06 -0.08 -0.03 55 1 -0.03 -0.15 -0.03 -0.09 0.05 0.00 0.04 0.09 0.02 56 8 0.00 0.01 0.04 0.00 0.02 0.00 0.00 -0.01 -0.02 57 8 0.02 0.00 -0.01 0.15 -0.02 0.06 -0.03 0.00 0.00 58 8 -0.01 -0.01 0.02 -0.02 0.01 0.02 0.01 0.00 -0.01 59 1 -0.01 -0.01 0.05 -0.03 -0.04 0.21 0.01 0.02 -0.08 60 8 0.00 0.00 0.02 -0.03 -0.02 0.07 0.00 0.00 -0.01 61 1 0.03 0.05 -0.07 0.06 0.12 -0.16 0.00 -0.02 0.04 62 6 -0.01 0.01 0.03 -0.03 0.03 0.03 0.01 -0.01 -0.02 63 8 0.00 0.02 0.00 0.02 0.08 0.02 0.00 -0.01 0.00 64 8 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 65 6 0.00 -0.02 0.00 0.01 -0.08 0.01 0.00 0.01 0.00 66 1 0.00 -0.01 0.00 -0.03 -0.08 -0.01 0.00 0.01 0.00 67 1 0.00 -0.01 0.00 -0.01 -0.08 -0.03 0.00 0.01 0.00 68 1 0.00 -0.02 0.00 -0.01 0.05 -0.01 0.00 0.01 0.00 69 6 -0.01 -0.01 0.00 -0.11 -0.09 0.09 0.03 0.02 -0.01 70 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.01 0.00 71 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.09 -0.04 -0.05 -0.01 0.01 0.01 73 6 0.00 0.00 0.00 -0.04 -0.03 -0.14 0.00 0.00 0.02 74 1 -0.01 -0.01 0.00 -0.15 0.09 0.25 0.03 -0.01 -0.04 75 1 0.00 0.00 0.00 -0.03 0.03 0.05 0.00 0.00 -0.01 76 1 0.00 -0.01 -0.01 0.05 -0.12 -0.03 -0.01 0.02 0.01 77 1 -0.01 0.01 0.01 -0.01 0.06 -0.04 0.00 -0.02 0.00 78 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.01 0.00 0.00 79 8 0.01 0.01 0.00 0.05 0.09 -0.05 -0.01 -0.02 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.03 -0.02 0.03 0.01 0.00 -0.01 82 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 83 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.06 0.05 0.05 0.01 -0.01 -0.01 85 1 0.01 0.01 -0.02 -0.03 -0.08 -0.04 0.00 0.00 0.01 86 6 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 -0.01 136 137 138 A A A Frequencies -- 1094.5709 1101.2669 1107.3810 Red. masses -- 4.4143 3.2822 3.1663 Frc consts -- 3.1160 2.3453 2.2877 IR Inten -- 102.2394 159.9814 9.2816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.02 0.04 -0.07 0.00 0.00 0.00 2 6 -0.14 -0.03 0.19 -0.09 -0.03 0.17 0.00 0.00 -0.01 3 6 -0.16 0.07 -0.06 0.05 0.04 -0.09 0.01 0.00 0.01 4 6 0.14 -0.03 -0.12 0.02 0.01 0.21 0.00 0.00 0.00 5 6 -0.09 -0.02 0.10 -0.04 0.06 -0.07 0.00 0.00 0.00 6 1 -0.21 0.07 -0.07 0.02 -0.13 -0.11 0.02 0.00 0.01 7 1 0.25 0.01 -0.22 -0.20 -0.08 0.45 -0.01 0.00 0.00 8 1 -0.12 -0.05 0.07 -0.13 0.32 -0.36 0.00 0.00 0.00 9 1 0.01 -0.14 0.23 -0.17 -0.01 0.19 -0.02 0.01 -0.02 10 8 0.08 -0.01 -0.11 0.10 -0.02 -0.11 0.00 0.00 0.01 11 8 0.13 0.00 0.01 0.03 0.00 -0.03 0.00 0.00 0.00 12 8 0.02 0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.12 -0.14 0.00 0.13 0.13 0.00 0.00 0.01 14 8 0.02 0.02 -0.01 -0.03 -0.05 -0.06 0.00 0.00 0.00 15 1 0.05 0.21 0.44 -0.05 -0.13 -0.23 0.00 0.00 -0.01 16 6 -0.01 -0.02 -0.03 -0.01 -0.02 0.05 0.00 0.00 0.00 17 8 -0.05 0.08 0.05 0.06 -0.08 -0.06 0.00 0.00 0.00 18 8 0.02 -0.02 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 19 6 0.03 -0.05 -0.07 -0.04 0.05 0.07 0.00 0.00 0.00 20 1 -0.03 0.03 0.05 0.02 -0.01 -0.04 0.00 0.00 0.00 21 1 0.02 -0.07 -0.05 -0.03 0.07 0.06 0.00 0.00 0.00 22 1 0.04 -0.05 -0.02 -0.04 0.05 0.04 0.00 0.00 0.00 23 6 -0.04 -0.01 0.00 -0.07 0.00 0.01 -0.02 0.00 0.02 24 6 0.06 -0.05 0.06 0.03 0.02 0.00 0.00 0.01 -0.01 25 6 -0.01 0.03 -0.06 0.03 -0.03 0.03 0.00 -0.01 0.01 26 6 -0.05 0.06 -0.13 -0.05 -0.01 -0.01 -0.01 0.02 -0.02 27 6 -0.04 -0.06 -0.01 0.05 0.01 0.04 0.02 -0.02 0.01 28 1 -0.04 0.00 0.00 -0.05 -0.06 0.00 -0.04 0.02 0.03 29 1 0.18 -0.02 -0.03 0.10 -0.05 0.02 0.09 -0.03 0.03 30 1 -0.08 0.05 -0.14 -0.14 -0.06 -0.05 -0.06 -0.01 -0.04 31 1 -0.02 0.04 0.04 0.11 0.04 0.09 0.04 -0.01 0.02 32 1 0.10 -0.06 0.06 0.02 0.07 0.03 -0.01 0.04 0.01 33 8 0.02 0.03 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 34 8 -0.06 0.03 -0.04 -0.01 0.01 0.00 0.00 0.00 0.01 35 8 0.01 -0.02 0.04 0.00 0.02 -0.03 0.00 0.01 -0.01 36 1 0.03 0.03 -0.08 -0.02 -0.03 0.07 0.00 0.02 -0.03 37 8 0.02 -0.03 0.09 0.00 0.00 0.00 0.00 -0.01 0.02 38 1 -0.02 0.03 0.03 0.05 0.01 -0.01 0.00 0.01 0.00 39 6 0.01 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 46 6 0.05 -0.02 0.03 0.02 -0.01 0.02 -0.01 0.01 0.00 47 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.05 0.03 48 6 -0.04 -0.01 0.00 -0.01 -0.01 0.01 0.06 0.02 -0.03 49 6 0.03 -0.03 0.02 0.01 0.00 0.00 -0.02 0.02 -0.03 50 6 -0.02 0.01 0.00 -0.01 0.00 0.00 0.02 -0.03 0.00 51 1 0.05 -0.05 0.04 0.04 0.01 0.03 0.00 0.07 -0.01 52 1 -0.13 -0.01 -0.02 -0.05 -0.01 0.01 0.11 0.02 -0.02 53 1 0.12 -0.11 0.01 0.04 -0.03 0.00 -0.08 0.07 -0.02 54 1 0.02 0.03 0.00 -0.02 0.00 0.00 0.02 -0.03 0.00 55 1 0.01 0.07 0.02 0.01 0.05 0.01 -0.09 -0.10 0.00 56 8 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.02 -0.01 57 8 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 -0.04 58 8 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.04 59 1 0.00 -0.01 0.08 0.00 0.00 0.01 -0.01 0.01 -0.10 60 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 61 1 0.03 0.02 -0.03 0.01 0.01 0.00 -0.02 -0.02 0.04 62 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 67 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 68 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 69 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.15 0.00 0.08 70 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.06 71 6 0.00 0.00 0.01 0.00 0.00 0.00 0.10 -0.07 0.16 72 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 0.17 -0.11 73 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.09 -0.17 -0.01 74 1 -0.03 0.02 0.05 0.00 0.01 0.01 -0.20 0.10 0.20 75 1 0.00 0.00 0.02 0.00 0.00 0.00 0.09 -0.10 0.14 76 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.52 -0.10 77 1 0.01 0.00 0.00 0.00 0.00 0.00 0.10 -0.21 -0.04 78 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.21 0.07 0.05 79 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.07 0.05 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 81 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.12 -0.08 0.15 82 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 -0.01 83 1 0.01 0.01 0.00 0.00 0.00 0.00 0.24 0.19 0.02 84 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 85 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.10 0.10 0.22 86 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 139 140 141 A A A Frequencies -- 1109.7007 1110.8875 1118.9123 Red. masses -- 4.5149 3.1578 4.0078 Frc consts -- 3.2757 2.2960 2.9563 IR Inten -- 59.9055 28.3194 71.4535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.03 0.00 -0.03 2 6 0.00 0.00 -0.06 -0.01 0.00 -0.11 0.03 0.02 0.03 3 6 0.04 0.01 0.04 0.06 0.01 0.07 -0.04 -0.05 -0.06 4 6 -0.02 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 -0.01 5 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 6 1 0.09 0.02 0.05 0.14 0.03 0.09 -0.16 -0.04 -0.08 7 1 -0.07 -0.01 0.03 -0.11 -0.03 0.00 0.17 0.06 -0.09 8 1 0.02 0.02 -0.02 0.02 0.02 -0.02 0.03 -0.12 0.12 9 1 -0.02 0.05 -0.10 -0.12 0.11 -0.18 0.02 -0.04 0.12 10 8 -0.01 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 -0.01 11 8 -0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 0.00 -0.02 12 8 -0.01 -0.02 -0.02 -0.01 -0.03 -0.04 0.02 0.04 0.04 13 1 -0.01 0.02 0.00 0.00 -0.01 0.04 0.03 -0.02 0.03 14 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 15 1 -0.01 -0.03 -0.06 -0.01 -0.03 -0.07 0.01 0.01 0.02 16 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 17 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.02 18 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 20 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 21 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.02 0.02 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 23 6 -0.04 -0.02 0.05 -0.14 0.01 0.11 0.02 0.03 -0.03 24 6 0.02 -0.08 0.02 0.09 0.04 0.01 0.00 0.11 -0.03 25 6 -0.04 0.04 -0.01 -0.03 -0.08 0.03 0.02 -0.06 0.03 26 6 0.04 -0.02 0.06 -0.03 0.14 -0.14 -0.03 0.05 -0.08 27 6 0.03 0.00 -0.01 0.13 -0.14 0.03 0.02 -0.03 0.03 28 1 -0.07 0.07 0.08 -0.31 0.20 0.22 0.01 -0.01 -0.03 29 1 -0.13 0.06 -0.04 0.36 -0.17 0.14 0.09 -0.07 0.10 30 1 0.04 -0.07 0.09 -0.23 0.00 -0.19 -0.01 0.11 -0.10 31 1 0.00 0.01 -0.02 0.25 -0.15 0.09 0.07 -0.10 0.03 32 1 0.13 -0.06 0.07 0.08 0.20 0.12 -0.08 0.11 -0.05 33 8 0.03 0.04 -0.03 0.01 0.00 -0.05 -0.05 -0.06 0.03 34 8 0.02 -0.02 -0.06 -0.04 0.01 -0.01 0.01 -0.01 0.05 35 8 -0.01 -0.01 0.01 0.00 0.02 -0.02 0.00 0.02 -0.02 36 1 0.02 0.02 -0.08 0.04 0.10 -0.23 -0.01 -0.01 0.03 37 8 -0.01 0.02 -0.04 0.01 -0.03 0.09 0.00 -0.02 0.05 38 1 0.02 -0.07 0.04 -0.01 0.00 0.06 -0.02 0.06 -0.03 39 6 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 40 8 0.00 -0.01 0.00 -0.01 -0.04 -0.02 0.00 0.00 0.00 41 8 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.01 0.04 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 44 1 0.01 0.02 0.01 0.00 0.02 0.01 -0.01 -0.02 0.00 45 1 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 46 6 0.11 -0.03 0.06 0.00 -0.01 0.00 -0.10 0.00 -0.09 47 6 0.07 0.11 -0.11 -0.02 -0.01 0.01 0.06 0.07 -0.02 48 6 -0.17 -0.07 0.13 -0.01 0.01 -0.01 -0.06 -0.01 -0.01 49 6 0.02 -0.08 0.20 0.01 -0.01 0.01 0.02 -0.04 0.03 50 6 -0.13 0.13 0.01 0.01 0.00 0.00 0.09 0.03 -0.04 51 1 0.11 -0.13 0.10 -0.02 -0.04 -0.01 -0.17 -0.11 -0.10 52 1 -0.14 -0.07 0.09 -0.02 0.00 -0.02 0.08 -0.01 -0.01 53 1 0.21 -0.27 0.15 0.03 -0.03 0.00 -0.10 0.12 0.02 54 1 -0.16 0.06 0.01 0.02 0.03 0.00 0.05 0.00 -0.03 55 1 0.20 0.28 -0.02 -0.02 -0.01 0.01 0.11 -0.04 -0.06 56 8 0.01 -0.04 -0.01 0.00 0.01 0.00 0.03 -0.05 0.06 57 8 -0.07 0.00 0.06 0.02 0.00 0.00 -0.02 -0.01 0.04 58 8 0.04 0.03 -0.13 0.00 0.00 0.00 0.00 0.01 -0.01 59 1 0.02 -0.07 0.31 0.00 0.00 0.03 -0.01 -0.04 0.17 60 8 0.05 0.01 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.01 61 1 0.05 -0.01 -0.07 0.02 0.01 0.00 0.04 0.04 -0.07 62 6 -0.04 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 63 8 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 64 8 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 65 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 66 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 67 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 68 1 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 69 6 0.01 0.00 0.02 0.01 0.00 -0.01 0.08 0.01 -0.03 70 6 -0.01 -0.04 -0.03 0.01 0.01 0.01 -0.02 -0.08 -0.05 71 6 0.06 0.04 0.07 -0.02 0.00 -0.03 0.13 0.19 0.05 72 6 0.02 0.06 -0.03 0.01 -0.04 0.00 -0.07 0.07 0.10 73 6 0.00 -0.06 -0.03 0.00 0.03 0.00 -0.07 0.01 0.00 74 1 -0.02 0.09 0.11 0.01 -0.01 -0.02 0.11 -0.04 -0.09 75 1 0.05 0.03 0.06 -0.03 0.00 -0.01 0.21 0.26 -0.08 76 1 0.01 0.10 -0.01 0.01 -0.09 0.00 -0.17 -0.12 0.22 77 1 0.05 -0.11 -0.05 -0.01 0.06 0.02 -0.05 -0.17 -0.13 78 1 -0.08 -0.01 0.03 0.04 -0.01 -0.01 -0.15 -0.06 0.08 79 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 80 8 0.01 0.01 -0.01 -0.01 0.00 0.00 0.03 0.03 -0.02 81 1 -0.06 -0.04 0.09 0.03 0.02 -0.04 -0.14 -0.08 0.19 82 8 -0.05 -0.04 -0.01 0.02 0.01 0.00 -0.11 -0.09 -0.04 83 1 0.11 0.08 0.00 -0.04 -0.03 0.00 0.08 0.06 -0.03 84 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.07 -0.05 -0.06 85 1 -0.03 0.00 0.05 0.01 -0.02 -0.04 0.04 -0.01 0.01 86 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 142 143 144 A A A Frequencies -- 1121.6660 1124.5047 1129.3917 Red. masses -- 3.1694 3.5223 4.0489 Frc consts -- 2.3494 2.6242 3.0428 IR Inten -- 21.9243 2.9716 43.4010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.07 -0.04 -0.01 0.06 0.02 0.01 -0.03 2 6 -0.06 -0.05 -0.04 -0.03 -0.04 0.00 0.00 0.01 -0.01 3 6 0.07 0.11 0.12 0.03 0.08 0.07 0.00 -0.03 -0.03 4 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.31 0.10 0.16 0.19 0.06 0.10 -0.05 -0.03 -0.04 7 1 -0.37 -0.15 0.17 -0.26 -0.10 0.11 0.10 0.04 -0.02 8 1 -0.10 0.27 -0.29 -0.08 0.20 -0.22 0.04 -0.09 0.09 9 1 -0.03 0.08 -0.22 0.00 0.05 -0.12 -0.03 -0.01 0.04 10 8 0.07 0.01 0.00 0.05 0.00 -0.02 -0.02 0.00 0.01 11 8 0.05 0.01 0.05 0.04 0.01 0.03 -0.02 0.00 -0.01 12 8 -0.04 -0.08 -0.08 -0.02 -0.05 -0.05 0.00 0.02 0.02 13 1 -0.06 0.02 -0.04 -0.03 0.00 -0.02 0.01 0.00 0.01 14 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 -0.01 0.02 0.03 0.00 -0.02 -0.03 16 6 0.01 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 17 8 -0.04 0.06 0.04 -0.04 0.05 0.03 0.02 -0.03 -0.02 18 8 0.03 -0.02 -0.02 0.02 -0.02 -0.01 -0.01 0.01 0.01 19 6 0.02 -0.03 -0.05 0.02 -0.02 -0.04 -0.01 0.01 0.03 20 1 -0.04 0.05 0.08 -0.04 0.05 0.07 0.03 -0.04 -0.05 21 1 0.03 -0.07 -0.05 0.02 -0.07 -0.04 -0.01 0.05 0.03 22 1 0.03 -0.04 0.00 0.03 -0.03 0.00 -0.02 0.03 0.00 23 6 0.01 -0.02 0.00 0.07 0.00 -0.06 -0.10 -0.05 0.09 24 6 0.01 -0.06 0.03 -0.03 0.10 -0.03 0.02 -0.14 0.08 25 6 0.00 0.04 -0.03 0.04 -0.04 0.00 0.00 0.09 -0.12 26 6 0.00 -0.02 0.03 -0.04 0.00 -0.03 0.00 -0.06 0.09 27 6 -0.05 0.02 -0.05 -0.05 0.01 -0.03 0.06 0.03 0.02 28 1 0.02 -0.03 0.00 0.08 -0.07 -0.08 -0.13 0.04 0.11 29 1 -0.04 0.05 -0.07 0.04 -0.03 0.03 0.07 0.05 -0.26 30 1 0.02 -0.05 0.07 0.03 0.08 -0.03 -0.14 -0.23 0.11 31 1 -0.05 0.08 -0.03 0.00 0.00 -0.01 -0.04 0.15 0.01 32 1 0.03 -0.08 0.02 -0.09 0.06 -0.08 0.09 -0.06 0.14 33 8 0.02 0.03 -0.01 -0.05 -0.06 0.04 0.09 0.10 -0.06 34 8 -0.04 0.02 -0.02 0.00 -0.01 0.06 -0.12 0.06 0.00 35 8 0.00 -0.02 0.02 0.01 0.01 -0.01 0.01 -0.05 0.06 36 1 0.00 -0.01 0.02 -0.02 -0.05 0.12 0.01 -0.01 0.03 37 8 0.00 0.01 -0.02 0.01 -0.01 0.02 0.00 0.02 -0.05 38 1 0.02 -0.05 0.04 0.00 0.03 -0.02 0.02 -0.05 0.02 39 6 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 40 8 0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 42 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 43 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 44 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.05 0.01 45 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 46 6 0.00 0.01 -0.01 -0.11 -0.02 -0.07 -0.08 -0.03 -0.04 47 6 -0.02 0.01 0.03 0.06 0.00 -0.02 0.00 -0.04 0.05 48 6 0.03 0.00 -0.04 -0.05 0.03 0.01 0.00 0.06 -0.08 49 6 0.03 0.02 -0.08 -0.04 -0.07 0.15 -0.03 -0.06 0.12 50 6 0.00 -0.04 0.01 0.13 0.07 -0.07 0.15 0.03 -0.08 51 1 0.02 0.05 0.00 -0.21 -0.15 -0.10 -0.15 -0.12 -0.08 52 1 -0.08 0.00 -0.03 0.28 0.01 -0.02 0.28 0.03 -0.16 53 1 0.01 0.04 -0.07 -0.17 0.10 0.14 -0.19 0.12 0.13 54 1 0.01 -0.03 0.01 0.15 0.02 -0.08 0.28 -0.04 -0.12 55 1 -0.03 0.00 0.02 0.09 -0.11 -0.07 -0.04 -0.14 0.01 56 8 0.00 0.00 0.00 0.02 -0.01 0.04 0.00 0.02 0.00 57 8 0.03 -0.01 0.00 -0.05 0.00 0.02 0.03 0.00 -0.01 58 8 -0.01 0.00 0.03 0.00 0.00 -0.02 -0.02 -0.02 0.04 59 1 -0.01 0.02 -0.08 -0.01 -0.06 0.25 -0.03 -0.05 0.20 60 8 -0.02 -0.01 0.05 0.03 0.00 -0.09 0.02 0.00 -0.06 61 1 -0.01 0.02 -0.01 0.05 0.00 -0.05 0.03 0.02 -0.08 62 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 63 8 0.00 -0.01 0.00 0.01 0.04 0.01 0.01 0.04 0.01 64 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 66 1 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 67 1 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 69 6 0.03 0.00 -0.02 -0.01 -0.01 0.02 -0.03 -0.05 0.01 70 6 -0.01 -0.05 -0.02 0.00 0.04 0.02 -0.02 0.00 0.01 71 6 0.08 0.13 0.02 -0.06 -0.11 -0.01 -0.01 -0.01 -0.03 72 6 -0.05 0.02 0.07 0.01 0.02 -0.02 -0.07 0.02 0.08 73 6 -0.04 0.02 0.01 0.02 -0.01 -0.01 0.01 0.04 -0.01 74 1 0.06 -0.05 -0.09 -0.05 0.02 0.07 -0.05 -0.07 0.00 75 1 0.13 0.19 -0.06 -0.09 -0.16 0.01 0.03 0.02 -0.10 76 1 -0.13 -0.14 0.16 0.08 0.16 -0.09 -0.09 0.01 0.12 77 1 -0.04 -0.08 -0.07 0.01 0.02 0.01 -0.03 -0.04 -0.08 78 1 -0.09 -0.05 0.06 0.06 0.05 -0.05 -0.02 0.03 0.00 79 8 -0.01 -0.01 0.01 0.01 0.01 0.00 0.01 0.03 -0.01 80 8 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 81 1 -0.09 -0.05 0.12 0.07 0.04 -0.09 0.01 0.01 -0.01 82 8 -0.07 -0.06 -0.02 0.05 0.05 0.02 0.01 0.01 0.00 83 1 0.03 0.02 -0.02 -0.03 -0.02 0.02 -0.07 -0.05 -0.01 84 8 0.05 -0.03 -0.04 -0.01 0.00 0.01 0.05 -0.03 -0.04 85 1 0.02 -0.02 0.01 -0.01 0.03 0.01 0.00 0.01 0.05 86 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 87 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 89 1 0.00 0.01 -0.01 -0.01 0.00 0.03 -0.01 -0.01 0.04 145 146 147 A A A Frequencies -- 1133.6427 1137.9958 1145.5763 Red. masses -- 4.2690 4.9300 2.8297 Frc consts -- 3.2325 3.7616 2.1879 IR Inten -- 72.5726 205.5953 77.5151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.03 -0.12 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.18 0.10 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.31 0.12 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.15 -0.14 -0.09 8 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.08 -0.34 0.36 9 1 0.00 0.00 -0.01 0.01 0.00 0.00 -0.07 -0.08 0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.09 -0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.20 0.36 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.08 -0.03 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.07 -0.11 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.03 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 0.11 20 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.11 -0.20 -0.28 21 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.11 0.24 0.14 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.07 -0.08 23 6 0.01 0.01 -0.01 0.04 0.01 -0.04 0.01 0.00 -0.02 24 6 0.02 0.02 -0.01 -0.03 0.07 -0.05 0.00 0.00 -0.01 25 6 -0.01 -0.02 0.03 0.02 -0.04 0.05 0.00 0.00 0.01 26 6 0.01 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.00 -0.01 27 6 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.01 28 1 0.01 0.01 -0.01 0.05 -0.02 -0.04 0.02 -0.02 -0.03 29 1 -0.05 0.00 0.06 -0.01 -0.03 0.11 0.00 0.00 0.02 30 1 0.04 0.06 -0.02 0.04 0.07 -0.03 0.01 0.02 -0.01 31 1 0.02 -0.05 0.00 0.01 -0.04 0.00 -0.03 0.02 -0.01 32 1 0.01 0.00 -0.02 -0.03 0.05 -0.06 0.00 -0.02 -0.02 33 8 -0.02 -0.02 0.01 -0.04 -0.04 0.03 0.00 0.00 0.01 34 8 0.02 -0.01 -0.02 0.08 -0.05 0.02 0.00 0.00 0.00 35 8 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.01 36 1 0.00 0.01 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 37 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 38 1 0.00 0.00 0.01 -0.01 0.03 -0.03 -0.01 0.01 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 46 6 0.05 0.01 0.02 0.08 -0.05 0.14 0.00 0.00 0.00 47 6 0.03 0.10 -0.03 -0.16 -0.17 0.08 0.00 0.00 0.00 48 6 -0.03 -0.05 -0.02 0.05 0.05 0.03 0.00 0.00 0.00 49 6 0.06 0.02 -0.06 -0.10 -0.01 0.19 0.00 0.00 0.00 50 6 -0.08 -0.01 0.03 -0.07 0.07 -0.01 0.00 0.00 0.00 51 1 0.09 0.03 0.05 0.15 0.02 0.16 0.00 0.00 0.00 52 1 -0.19 -0.03 0.03 0.21 0.02 -0.08 0.00 0.00 0.01 53 1 0.09 -0.02 -0.07 0.05 -0.25 0.22 0.00 0.00 0.00 54 1 -0.15 -0.02 0.05 0.02 0.13 -0.03 0.00 0.00 0.00 55 1 0.03 0.14 -0.01 -0.31 -0.04 0.12 0.00 0.00 0.00 56 8 0.01 -0.05 0.00 -0.05 0.12 -0.10 0.00 0.00 0.00 57 8 -0.01 -0.03 0.06 0.14 0.01 -0.06 0.00 0.00 0.00 58 8 0.00 0.01 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 59 1 0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 60 8 -0.01 0.00 0.04 0.04 0.02 -0.13 0.00 0.00 0.00 61 1 0.00 0.03 -0.02 -0.01 -0.10 0.13 0.00 0.00 0.01 62 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 63 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 65 6 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 66 1 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 69 6 -0.04 -0.13 0.04 -0.11 -0.06 0.03 0.00 0.00 0.00 70 6 -0.07 0.06 0.04 -0.02 -0.04 0.02 0.00 0.00 0.00 71 6 -0.07 -0.16 -0.08 0.03 0.09 -0.04 0.00 0.00 0.00 72 6 -0.17 0.12 0.20 -0.08 -0.07 0.08 0.00 0.00 0.00 73 6 0.01 0.07 -0.08 0.06 0.06 0.00 0.00 0.00 0.00 74 1 -0.17 -0.13 0.13 -0.10 -0.10 0.00 0.00 0.00 0.00 75 1 0.03 -0.12 -0.26 0.09 0.18 -0.09 0.00 0.00 0.00 76 1 -0.15 0.32 0.24 -0.20 -0.25 0.22 0.00 0.00 0.00 77 1 0.00 -0.19 -0.29 0.06 0.01 -0.04 0.00 0.00 0.00 78 1 -0.03 0.13 -0.03 -0.08 -0.02 0.07 0.00 0.00 0.00 79 8 0.03 0.06 -0.02 0.03 0.06 -0.03 0.00 0.00 0.00 80 8 0.02 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 81 1 0.07 0.07 -0.10 -0.05 -0.03 0.07 0.00 0.00 0.00 82 8 0.08 0.06 0.03 -0.02 -0.02 -0.02 0.00 0.00 0.00 83 1 -0.19 -0.14 0.00 -0.08 -0.07 -0.02 0.00 0.00 0.00 84 8 0.13 -0.08 -0.11 0.05 -0.01 -0.03 0.00 0.00 0.00 85 1 -0.01 0.09 0.18 0.00 -0.03 0.05 0.00 0.00 0.00 86 6 0.01 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 0.00 87 8 -0.03 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 88 8 0.03 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 89 1 -0.03 -0.02 0.13 0.01 -0.02 0.03 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1158.4372 1161.5512 1173.3224 Red. masses -- 3.7942 3.6642 4.5847 Frc consts -- 2.9999 2.9128 3.7187 IR Inten -- 46.3316 46.6822 102.3982 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 0.02 0.00 0.02 0.01 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.03 -0.02 0.03 0.01 -0.01 0.01 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 6 -0.01 -0.01 0.01 0.04 0.02 -0.03 0.00 0.00 0.00 24 6 0.00 -0.02 0.01 0.07 -0.19 -0.12 0.00 0.00 0.00 25 6 0.00 0.01 -0.01 -0.07 -0.04 0.29 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 0.13 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.07 -0.01 0.01 0.00 0.00 0.00 28 1 -0.01 -0.01 0.01 0.11 -0.07 -0.09 0.01 0.00 0.00 29 1 0.06 -0.01 -0.02 0.08 -0.06 0.48 -0.02 0.00 0.00 30 1 -0.04 -0.05 0.01 -0.16 -0.10 -0.15 0.01 0.01 0.00 31 1 -0.03 0.04 0.00 -0.18 0.09 -0.02 0.01 -0.01 0.00 32 1 -0.04 0.00 0.01 0.24 -0.34 -0.18 0.01 -0.01 0.00 33 8 0.01 0.02 0.00 0.04 0.08 0.04 0.00 0.00 0.00 34 8 -0.04 0.02 0.01 -0.08 0.06 0.02 0.01 0.00 -0.01 35 8 0.00 0.00 0.00 -0.03 0.06 -0.12 0.00 0.00 0.00 36 1 0.01 0.02 -0.03 0.02 0.16 -0.39 0.00 0.00 0.01 37 8 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 44 1 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 46 6 -0.07 0.04 -0.10 -0.03 -0.01 -0.01 0.00 0.01 -0.01 47 6 -0.08 -0.07 -0.12 0.00 0.01 0.01 0.10 0.09 -0.02 48 6 -0.02 -0.01 0.32 0.00 0.00 -0.02 -0.01 -0.02 -0.08 49 6 -0.06 0.03 -0.09 0.00 0.00 0.03 0.05 0.00 -0.02 50 6 0.10 -0.05 0.01 0.04 -0.01 -0.06 -0.02 0.01 0.00 51 1 -0.17 -0.10 -0.13 0.02 0.01 0.02 0.00 0.06 -0.02 52 1 -0.14 0.06 0.50 0.04 -0.01 -0.04 0.12 -0.02 -0.07 53 1 0.16 -0.09 -0.19 -0.03 -0.01 0.06 -0.13 0.19 -0.01 54 1 0.19 0.04 0.00 0.03 0.01 -0.06 -0.15 -0.11 0.01 55 1 -0.16 -0.23 -0.19 0.01 -0.01 0.00 0.15 0.10 -0.01 56 8 0.02 0.02 0.07 0.01 0.00 0.00 0.03 -0.07 0.01 57 8 0.02 0.01 0.01 0.00 0.00 0.00 -0.21 0.02 -0.06 58 8 0.06 0.03 -0.16 0.00 0.00 0.01 -0.01 0.00 0.04 59 1 0.06 0.02 -0.23 -0.01 -0.01 0.05 -0.03 -0.03 0.08 60 8 0.01 0.00 0.03 0.00 0.00 -0.01 -0.01 -0.01 0.02 61 1 -0.02 -0.06 0.18 -0.02 -0.02 0.01 0.01 0.05 -0.11 62 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 63 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 66 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 67 1 0.01 0.03 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 68 1 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.07 -0.04 0.04 0.00 0.00 0.00 -0.18 -0.05 0.09 70 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 -0.05 0.03 71 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.01 0.11 -0.06 72 6 -0.03 -0.05 0.02 0.00 0.00 0.00 -0.04 -0.19 -0.01 73 6 0.08 0.02 -0.02 0.00 0.00 0.00 0.31 0.03 0.10 74 1 -0.11 0.01 0.11 0.00 0.00 0.00 -0.14 -0.05 0.05 75 1 0.02 0.06 -0.03 0.00 0.00 0.00 -0.03 0.16 0.08 76 1 -0.07 -0.12 0.06 0.00 0.00 0.00 -0.20 -0.36 0.19 77 1 0.16 0.00 0.00 -0.01 0.00 0.00 0.36 0.17 0.22 78 1 -0.06 -0.01 0.05 0.01 0.00 -0.01 -0.05 -0.07 0.09 79 8 0.02 0.03 -0.02 0.00 0.00 0.00 0.04 0.07 -0.04 80 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 81 1 -0.02 -0.01 0.04 0.00 0.00 -0.01 -0.03 -0.02 0.05 82 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 83 1 -0.06 -0.04 -0.01 0.00 0.00 0.00 -0.12 -0.10 -0.03 84 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.02 85 1 0.02 0.03 -0.02 0.00 0.00 0.01 -0.04 0.06 0.06 86 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.01 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 88 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 89 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.05 -0.03 -0.05 151 152 153 A A A Frequencies -- 1175.9024 1184.3288 1184.6038 Red. masses -- 1.2981 1.2800 2.4523 Frc consts -- 1.0575 1.0578 2.0275 IR Inten -- 11.7237 0.3871 247.3492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.04 -0.01 0.02 -0.01 0.00 -0.01 0.20 -0.04 0.09 3 6 0.00 0.02 0.01 0.00 0.00 0.00 -0.02 0.06 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 6 1 0.00 0.04 0.01 0.00 -0.01 0.00 0.04 0.13 0.03 7 1 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.34 -0.14 0.03 8 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.04 0.02 -0.05 9 1 0.02 -0.02 0.04 -0.01 0.01 -0.01 0.16 -0.11 0.18 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.07 11 8 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.15 -0.01 -0.07 12 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 15 1 0.00 0.03 0.06 0.00 -0.01 -0.02 0.02 0.15 0.26 16 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.05 0.03 17 8 0.04 0.03 0.02 0.00 0.00 0.00 -0.03 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.12 -0.05 -0.03 0.00 0.00 0.00 0.03 0.04 -0.04 20 1 0.35 -0.08 -0.03 0.01 -0.01 -0.01 -0.21 0.21 0.25 21 1 0.40 -0.22 -0.34 0.00 0.01 0.00 -0.05 -0.14 0.02 22 1 -0.16 0.52 0.46 0.00 0.01 0.00 0.10 -0.25 -0.06 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 27 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.07 0.01 0.07 28 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.02 29 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 31 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.06 0.01 32 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.03 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 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 0.00 0.01 -0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.06 -0.07 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 -0.05 0.02 -0.04 -0.01 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.10 -0.05 0.08 0.01 0.00 0.01 43 1 0.00 0.00 -0.01 0.06 0.66 0.07 0.01 0.07 0.01 44 1 0.00 0.02 0.00 -0.21 0.10 -0.16 -0.02 0.02 -0.01 45 1 0.00 -0.02 -0.01 -0.31 -0.54 -0.25 -0.02 -0.04 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.05 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.35 -0.06 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.34 -0.06 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.01 -0.10 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 154 155 156 A A A Frequencies -- 1184.6858 1196.9815 1204.9138 Red. masses -- 1.3900 2.5431 1.6144 Frc consts -- 1.1494 2.1468 1.3809 IR Inten -- 44.6934 149.8933 8.4471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.09 2 6 0.06 -0.01 0.03 0.00 0.00 0.00 -0.06 -0.01 -0.01 3 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.05 0.03 0.01 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.03 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.04 6 1 0.01 0.04 0.01 0.00 0.00 0.00 -0.17 0.12 -0.02 7 1 -0.11 -0.04 0.01 0.01 0.00 0.00 0.18 0.03 -0.11 8 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.10 -0.19 0.24 9 1 0.05 -0.03 0.06 0.00 0.00 0.00 -0.15 -0.01 0.05 10 8 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.03 11 8 -0.05 0.00 -0.02 0.00 0.00 0.00 0.05 0.01 0.02 12 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 13 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.01 0.05 0.08 0.00 0.00 0.00 -0.01 -0.06 -0.11 16 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 -0.06 0.06 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.08 -0.08 20 1 -0.07 0.07 0.08 0.01 -0.01 -0.01 -0.20 0.38 0.46 21 1 -0.02 -0.05 0.01 0.00 0.01 0.00 0.12 -0.44 -0.14 22 1 0.03 -0.08 -0.02 0.00 0.01 0.00 0.10 -0.22 0.16 23 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 28 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 31 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.03 0.01 32 1 0.00 0.01 0.01 -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 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.01 0.03 0.00 0.03 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 55 1 -0.01 0.00 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 -0.04 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.10 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.14 0.62 0.11 0.00 0.01 0.00 0.00 0.00 0.00 67 1 -0.09 -0.62 0.11 0.00 0.01 0.00 0.00 0.00 0.00 68 1 -0.21 -0.02 0.19 0.00 -0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.03 -0.03 0.03 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.20 0.08 -0.10 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.02 0.06 0.03 0.00 0.00 0.00 72 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.07 0.05 0.02 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.04 0.00 0.09 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.18 -0.06 0.23 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.04 0.03 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.56 0.08 -0.46 0.00 0.00 0.00 79 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.16 -0.10 0.09 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.15 0.12 -0.29 0.00 0.00 0.00 82 8 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.15 0.11 0.02 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.04 0.05 0.12 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.01 -0.01 -0.05 0.00 0.00 0.00 87 8 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.11 0.02 0.21 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1216.7403 1218.7854 1219.5830 Red. masses -- 1.8813 1.5043 1.4695 Frc consts -- 1.6410 1.3165 1.2878 IR Inten -- 22.8331 2.3502 4.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.13 0.02 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.02 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.07 -0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.03 40 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 0.01 -0.08 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.03 42 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.09 0.00 0.12 43 1 0.00 0.00 0.00 0.00 0.02 0.03 0.03 -0.23 -0.39 44 1 0.00 0.00 0.00 -0.02 -0.06 -0.02 0.19 0.66 0.19 45 1 0.00 0.00 0.00 -0.02 0.03 0.02 0.19 -0.31 -0.27 46 6 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 49 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 50 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.03 -0.01 0.01 0.11 -0.02 0.00 0.01 0.00 52 1 -0.05 0.01 0.03 0.04 0.01 0.02 0.00 0.00 0.00 53 1 0.00 -0.02 0.01 -0.02 0.05 -0.03 0.00 0.00 0.00 54 1 0.01 0.00 0.00 -0.03 -0.06 0.01 0.00 0.00 0.00 55 1 -0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 57 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 59 1 0.01 0.01 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 1 0.00 0.00 -0.01 0.01 0.02 -0.03 0.00 0.00 0.00 62 6 0.00 -0.01 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 63 8 -0.01 0.01 -0.02 -0.07 0.01 -0.07 -0.01 0.00 -0.01 64 8 0.01 0.00 0.01 0.03 -0.01 0.03 0.00 0.00 0.00 65 6 0.02 0.00 0.02 0.10 0.00 0.11 0.01 0.00 0.01 66 1 -0.06 -0.07 -0.04 -0.28 -0.30 -0.16 -0.02 -0.02 -0.01 67 1 -0.03 -0.07 -0.07 -0.12 -0.31 -0.31 -0.01 -0.02 -0.02 68 1 0.00 0.16 0.00 -0.02 0.71 0.02 0.00 0.06 0.00 69 6 -0.02 -0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 70 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 73 6 -0.01 -0.03 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 74 1 0.02 -0.14 -0.14 0.00 0.04 0.03 0.00 0.00 0.00 75 1 -0.15 0.03 0.36 0.01 0.00 -0.01 0.00 0.00 0.00 76 1 -0.15 0.00 0.19 0.02 0.00 -0.02 0.00 0.00 0.00 77 1 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 78 1 0.16 -0.02 -0.13 -0.02 -0.01 0.02 0.00 0.00 0.00 79 8 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.11 0.09 -0.15 -0.01 -0.01 0.02 0.00 0.00 0.00 82 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.30 -0.25 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 84 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.07 0.08 0.16 0.00 -0.01 -0.02 0.00 0.00 0.00 86 6 -0.05 0.04 0.19 0.01 -0.01 -0.04 0.00 0.00 0.00 87 8 0.08 0.04 -0.06 -0.02 -0.01 0.01 0.00 0.00 0.00 88 8 -0.05 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 89 1 0.25 -0.03 -0.54 -0.06 0.01 0.12 -0.01 0.00 0.01 160 161 162 A A A Frequencies -- 1228.4056 1240.6822 1246.4120 Red. masses -- 1.4398 1.2460 1.4015 Frc consts -- 1.2801 1.1300 1.2828 IR Inten -- 52.6215 32.9492 11.3047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.05 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 6 1 0.00 0.00 0.00 0.04 -0.01 0.01 0.29 -0.43 -0.03 7 1 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.44 -0.19 0.15 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.01 -0.03 9 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.04 0.05 -0.11 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 13 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.04 15 1 0.00 0.00 0.00 0.00 0.01 0.02 0.05 0.29 0.53 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 20 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.09 0.10 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.14 -0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.05 23 6 0.00 0.00 0.00 0.02 0.03 -0.03 0.01 -0.01 0.00 24 6 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 0.01 -0.05 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 -0.03 0.04 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.01 28 1 0.00 0.00 0.00 0.09 -0.03 -0.07 -0.03 0.03 0.02 29 1 -0.02 0.00 0.00 0.55 -0.13 0.07 -0.02 0.01 0.01 30 1 0.01 0.01 0.00 -0.17 -0.37 0.12 0.01 0.01 -0.01 31 1 0.01 -0.01 0.00 -0.17 0.26 0.00 0.00 -0.03 -0.02 32 1 0.00 0.00 0.00 -0.07 0.10 0.01 0.00 -0.01 -0.01 33 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.03 -0.01 0.03 0.00 0.00 0.00 36 1 0.00 -0.01 0.01 0.07 0.19 -0.43 0.00 -0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.06 -0.11 0.10 -0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.01 0.01 44 1 0.00 0.00 0.00 0.01 0.05 0.02 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 0.02 -0.03 -0.03 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 47 6 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 49 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 51 1 0.01 0.02 0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 52 1 0.04 0.00 -0.01 -0.08 -0.02 -0.05 0.00 0.00 0.00 53 1 0.00 0.02 -0.01 0.07 -0.13 0.04 0.00 0.00 0.00 54 1 -0.01 -0.01 0.00 0.01 0.13 0.03 0.00 0.00 0.00 55 1 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 57 8 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 59 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.05 -0.07 0.15 0.00 0.00 0.00 62 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 63 8 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 67 1 0.01 0.04 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 68 1 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 69 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.03 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.01 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 73 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.05 0.17 0.08 0.00 0.01 0.00 0.00 0.00 0.00 75 1 -0.20 0.08 0.54 -0.01 0.00 0.02 0.00 0.00 0.00 76 1 -0.13 0.01 0.16 -0.01 0.00 0.01 0.00 0.00 0.00 77 1 0.00 0.02 0.07 0.01 0.00 0.01 0.00 0.00 0.00 78 1 0.06 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 79 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.08 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.47 -0.38 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 84 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.07 0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 86 6 0.02 -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 87 8 -0.04 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.12 0.02 0.26 -0.01 0.00 0.01 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1258.6623 1274.4697 1276.0505 Red. masses -- 1.3192 1.1863 1.3133 Frc consts -- 1.2314 1.1353 1.2600 IR Inten -- 7.1515 23.0266 37.4630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 6 1 0.01 0.00 0.00 -0.05 -0.01 -0.01 0.58 0.17 0.15 7 1 -0.01 0.00 0.01 -0.01 -0.01 -0.03 0.32 0.15 0.30 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.06 0.09 -0.11 9 1 0.02 0.00 0.00 -0.02 0.01 0.00 0.14 -0.07 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 11 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 0.03 0.02 -0.02 -0.26 -0.28 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 15 1 0.00 0.01 0.01 0.00 0.00 0.01 -0.02 -0.14 -0.25 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.16 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 0.04 23 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 24 6 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 25 6 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 27 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 28 1 0.06 -0.03 -0.04 -0.05 0.00 0.04 0.00 0.05 0.00 29 1 0.14 -0.04 0.01 -0.02 0.02 0.03 -0.07 0.01 -0.03 30 1 -0.04 -0.11 0.04 0.05 0.12 -0.04 -0.03 -0.01 -0.04 31 1 -0.05 0.07 0.00 0.05 -0.13 -0.02 -0.04 0.06 0.00 32 1 0.06 -0.01 0.01 -0.12 0.05 0.00 -0.02 -0.01 -0.01 33 8 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.04 -0.09 0.01 0.02 -0.06 -0.01 -0.03 0.07 37 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 38 1 0.02 -0.05 0.05 -0.03 0.10 -0.10 -0.03 -0.05 0.07 39 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 46 6 0.01 -0.02 0.05 -0.01 0.01 -0.02 0.00 0.00 0.00 47 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 48 6 -0.05 0.01 0.06 -0.02 -0.02 0.00 0.00 0.00 0.00 49 6 0.04 0.00 -0.06 0.02 0.04 -0.03 0.00 0.00 0.00 50 6 -0.02 0.03 0.00 -0.01 -0.06 0.02 0.00 -0.01 0.00 51 1 0.08 0.00 0.09 0.06 0.20 -0.03 0.01 0.02 0.00 52 1 0.52 -0.01 0.03 0.36 -0.10 -0.23 0.04 -0.01 -0.02 53 1 -0.09 0.39 -0.23 0.20 -0.14 -0.05 0.02 -0.02 0.00 54 1 -0.28 -0.35 0.01 0.09 0.35 0.05 0.01 0.04 0.00 55 1 -0.02 -0.05 0.00 0.03 -0.04 -0.01 0.00 -0.01 0.00 56 8 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 57 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 -0.01 0.01 -0.04 -0.02 0.00 -0.02 0.00 0.00 0.00 59 1 -0.03 -0.08 0.35 -0.05 -0.10 0.46 0.00 -0.01 0.04 60 8 0.00 -0.01 0.04 -0.01 0.03 0.00 0.00 0.00 0.00 61 1 0.07 0.12 -0.20 -0.11 -0.18 0.39 -0.01 -0.02 0.04 62 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 63 8 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 64 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 66 1 0.02 0.03 0.02 0.00 0.00 0.01 0.00 0.00 0.00 67 1 0.01 0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 68 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 69 6 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 72 6 0.01 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 73 6 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 74 1 -0.02 0.00 0.02 -0.01 0.03 0.02 0.00 0.01 0.01 75 1 0.00 -0.02 -0.02 -0.02 -0.05 -0.06 -0.01 -0.02 -0.02 76 1 0.00 -0.02 0.00 -0.05 -0.03 0.08 -0.02 -0.01 0.03 77 1 -0.04 0.01 -0.01 -0.03 0.09 0.07 -0.01 0.03 0.02 78 1 -0.01 0.01 0.01 -0.02 -0.01 0.02 -0.01 0.00 0.01 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.01 0.00 0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 83 1 0.02 0.02 0.01 0.04 0.03 0.01 0.01 0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 -0.01 0.01 -0.02 0.01 0.03 -0.01 0.00 0.01 86 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 87 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 89 1 0.03 -0.01 -0.07 0.02 0.00 -0.05 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1276.6041 1283.2984 1289.3320 Red. masses -- 1.2865 1.2589 2.4062 Frc consts -- 1.2353 1.2215 2.3567 IR Inten -- 30.5578 115.9426 212.6212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 -0.02 -0.01 -0.01 -0.06 -0.01 -0.02 -0.01 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 -0.03 -0.03 -0.01 0.00 -0.01 8 1 0.00 -0.01 0.01 0.02 -0.04 0.05 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.03 -0.02 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.01 0.03 0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 21 1 0.00 0.01 0.00 -0.02 0.05 0.02 0.00 0.01 0.00 22 1 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 25 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 -0.01 0.01 26 6 0.00 0.00 0.00 0.01 0.06 -0.04 0.00 0.01 -0.01 27 6 0.00 0.00 0.00 0.00 -0.09 0.01 0.00 -0.01 0.00 28 1 0.01 0.00 -0.01 0.04 0.19 -0.02 0.00 0.04 0.01 29 1 0.01 0.00 0.00 -0.27 0.03 -0.15 -0.10 0.02 -0.03 30 1 -0.01 -0.02 0.01 -0.13 -0.28 0.09 -0.03 0.00 -0.03 31 1 -0.01 0.02 0.00 -0.10 0.45 0.12 0.00 0.05 0.02 32 1 0.02 -0.01 0.00 -0.05 -0.05 -0.04 -0.02 -0.02 -0.02 33 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 35 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.01 0.00 -0.01 36 1 0.00 0.00 0.01 -0.06 -0.16 0.36 -0.02 -0.03 0.11 37 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 38 1 0.01 -0.02 0.01 0.13 -0.34 0.36 0.00 -0.03 0.04 39 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 0.03 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 48 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 49 6 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.04 -0.03 50 6 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.04 -0.03 51 1 -0.03 -0.04 -0.01 0.04 0.11 -0.01 -0.27 -0.68 -0.02 52 1 -0.11 0.02 0.06 0.06 -0.02 -0.05 0.24 -0.07 -0.18 53 1 -0.04 0.01 0.02 0.04 -0.05 0.01 0.10 -0.10 -0.02 54 1 -0.01 -0.07 -0.01 0.07 0.12 0.01 0.02 -0.14 -0.06 55 1 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.03 57 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 59 1 0.01 0.03 -0.12 -0.01 -0.02 0.09 -0.02 -0.04 0.20 60 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 61 1 0.02 0.04 -0.08 -0.02 -0.04 0.08 -0.03 -0.05 0.10 62 6 0.00 0.00 0.01 -0.01 -0.02 -0.02 0.07 0.21 0.16 63 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.07 -0.10 -0.08 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 65 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 0.01 66 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 -0.12 -0.09 67 1 0.00 -0.01 0.00 0.01 0.02 0.00 -0.08 -0.16 -0.06 68 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.10 0.03 69 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 70 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 71 6 -0.03 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.02 72 6 0.04 0.03 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 73 6 0.01 -0.10 -0.05 0.00 0.00 0.00 0.01 -0.02 -0.01 74 1 -0.02 0.17 0.10 0.00 0.00 0.00 -0.01 0.02 0.01 75 1 -0.11 -0.26 -0.23 0.00 0.00 0.00 0.03 0.04 -0.01 76 1 -0.28 -0.11 0.45 0.00 0.00 0.00 -0.01 -0.02 0.00 77 1 -0.12 0.42 0.33 0.00 0.00 0.00 0.01 0.07 0.06 78 1 -0.11 -0.04 0.13 0.00 0.00 0.00 0.04 0.00 -0.05 79 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.09 -0.07 0.12 0.00 0.00 0.00 0.03 0.03 -0.04 82 8 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 83 1 0.15 0.14 0.03 0.01 0.00 0.00 -0.08 -0.06 -0.02 84 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 85 1 -0.08 0.08 0.19 0.00 0.00 0.00 0.05 0.00 -0.07 86 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 169 170 171 A A A Frequencies -- 1299.7793 1303.3536 1310.8571 Red. masses -- 1.2673 1.7791 2.2123 Frc consts -- 1.2615 1.7806 2.2397 IR Inten -- 26.2895 176.2074 263.3230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.06 0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.06 6 1 0.00 0.00 0.00 0.03 0.02 0.01 -0.49 -0.09 -0.09 7 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.15 -0.03 -0.34 8 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.13 0.30 -0.35 9 1 0.00 0.00 0.00 -0.09 -0.02 0.08 -0.08 0.01 0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 11 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.17 0.19 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.04 -0.08 16 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.06 0.16 -0.15 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.06 -0.11 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.07 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.08 0.03 21 1 0.00 0.00 0.00 -0.01 0.03 0.01 0.11 -0.29 -0.09 22 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.05 -0.19 0.04 23 6 0.00 0.00 0.00 0.07 -0.06 -0.04 0.01 0.00 -0.01 24 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.02 -0.04 0.02 0.00 0.01 0.00 27 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.00 -0.01 0.00 28 1 0.01 -0.02 -0.01 -0.26 0.77 0.25 -0.01 0.09 0.01 29 1 0.01 0.00 0.00 0.12 -0.02 0.17 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.08 0.10 0.01 0.00 -0.08 0.06 31 1 0.00 -0.01 0.00 0.04 0.21 0.12 -0.04 0.08 0.01 32 1 0.01 0.00 0.00 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 33 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.02 0.05 -0.11 0.00 -0.01 0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 0.00 0.00 0.00 0.00 0.03 -0.03 0.05 -0.05 0.04 39 6 0.00 0.00 0.00 -0.01 -0.11 -0.15 0.00 -0.01 -0.01 40 8 0.00 0.00 0.00 -0.03 0.06 0.08 0.00 0.00 0.01 41 8 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.02 0.11 0.08 0.00 0.01 0.01 44 1 0.00 0.00 0.00 0.02 0.07 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.02 0.08 0.09 0.00 0.00 0.01 46 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 1 0.04 0.06 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 52 1 -0.02 0.01 0.02 -0.02 0.02 0.04 0.00 0.00 0.00 53 1 -0.02 0.02 0.01 -0.01 0.06 -0.04 0.00 0.00 0.00 54 1 0.01 0.02 0.00 -0.06 -0.04 0.01 0.00 -0.01 0.00 55 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 1 0.00 0.01 -0.02 0.03 0.04 -0.04 0.00 0.00 0.00 62 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 72 6 -0.05 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.03 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.12 0.24 0.24 0.00 0.01 0.01 0.00 -0.01 -0.01 75 1 0.33 0.39 -0.17 0.01 0.01 0.00 0.00 0.00 0.00 76 1 0.15 0.16 -0.18 0.01 0.01 -0.01 0.00 0.00 0.00 77 1 -0.10 0.42 0.31 -0.01 0.01 0.01 0.00 0.00 0.00 78 1 0.13 0.01 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.07 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 82 8 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.18 -0.16 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 84 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.10 -0.10 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 86 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1314.4262 1332.1022 1337.5402 Red. masses -- 1.6185 1.3559 1.2703 Frc consts -- 1.6475 1.4176 1.3390 IR Inten -- 19.3939 57.8388 24.6460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 7 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.11 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 0.06 -0.07 9 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.05 0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 29 1 -0.01 0.00 0.00 -0.03 0.02 -0.01 -0.02 0.00 -0.03 30 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 0.00 -0.02 31 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.01 -0.02 32 1 -0.01 0.00 0.00 -0.15 0.06 -0.01 -0.03 0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.01 0.02 -0.04 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.01 0.00 0.01 47 6 -0.01 0.00 0.01 0.01 -0.01 0.01 0.04 0.02 0.02 48 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 49 6 0.00 0.00 0.00 0.06 -0.01 0.04 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 0.00 51 1 -0.03 -0.03 -0.02 0.20 0.17 0.09 -0.04 -0.02 -0.02 52 1 -0.01 -0.01 -0.05 -0.02 0.08 0.28 -0.05 -0.02 0.01 53 1 0.00 -0.02 0.01 -0.36 0.35 0.16 -0.03 0.00 0.02 54 1 0.00 -0.01 0.00 -0.09 0.61 0.11 -0.03 -0.01 0.01 55 1 0.01 0.01 0.01 -0.05 -0.17 -0.06 -0.34 -0.09 -0.04 56 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 57 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 58 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 59 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.06 60 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 61 1 0.00 -0.01 0.01 0.05 0.09 -0.22 0.00 -0.01 0.01 62 6 0.00 0.01 0.01 0.05 0.07 0.04 0.00 0.01 0.00 63 8 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 64 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 -0.03 -0.05 -0.02 0.00 -0.01 0.00 68 1 0.00 0.00 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 69 6 0.05 -0.12 -0.12 0.00 0.00 0.00 0.00 0.03 0.02 70 6 0.03 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.01 71 6 0.02 0.02 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 72 6 0.00 -0.05 -0.02 0.00 0.01 0.00 -0.01 -0.10 0.01 73 6 -0.01 0.07 0.09 0.00 0.00 0.01 0.03 0.02 -0.04 74 1 -0.20 0.54 0.59 -0.01 0.01 0.02 0.04 -0.12 -0.14 75 1 -0.12 -0.07 0.18 -0.02 -0.03 0.00 0.00 0.15 0.21 76 1 -0.02 0.18 0.06 -0.01 -0.04 0.00 0.10 0.52 0.02 77 1 -0.01 -0.18 -0.10 0.00 -0.02 -0.01 -0.48 0.19 -0.11 78 1 -0.05 0.05 0.05 0.00 0.00 -0.01 -0.10 -0.04 0.16 79 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 80 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 81 1 -0.02 -0.02 0.03 0.01 0.01 -0.01 -0.10 -0.08 0.12 82 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 83 1 0.11 0.09 0.02 0.00 0.00 0.00 0.01 0.00 0.00 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 -0.08 0.09 0.15 0.01 0.00 -0.02 -0.11 0.12 0.21 86 6 -0.03 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 87 8 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.10 -0.02 -0.24 0.01 0.00 -0.01 0.00 -0.01 0.00 175 176 177 A A A Frequencies -- 1337.8920 1340.8160 1346.6983 Red. masses -- 1.4495 2.3229 1.2924 Frc consts -- 1.5287 2.4605 1.3810 IR Inten -- 119.0023 158.3004 14.2705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.05 0.01 0.00 0.00 0.02 0.00 -0.01 2 6 0.01 -0.04 0.04 0.01 0.01 0.00 0.00 0.02 -0.01 3 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 4 6 0.01 0.00 -0.07 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.22 -0.08 -0.07 0.01 0.04 0.01 0.07 0.01 0.03 7 1 0.06 0.05 0.56 -0.03 -0.01 -0.03 0.02 0.00 -0.09 8 1 0.14 -0.29 0.35 -0.01 0.02 -0.03 -0.02 0.05 -0.07 9 1 0.15 0.25 -0.40 -0.07 -0.03 0.09 0.10 -0.12 0.10 10 8 0.05 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 11 8 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.04 0.04 0.00 -0.03 -0.03 0.01 0.02 0.04 14 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 0.01 0.01 16 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 17 8 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.03 -0.06 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 22 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 6 0.00 -0.02 0.00 0.04 -0.15 -0.08 -0.01 -0.02 0.02 24 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.02 0.01 25 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 -0.01 26 6 -0.02 -0.01 -0.01 -0.02 -0.02 0.06 -0.09 -0.02 -0.07 27 6 0.00 0.00 0.01 0.00 -0.03 0.01 -0.03 0.04 0.01 28 1 -0.01 0.06 0.02 -0.49 0.25 0.26 0.01 -0.05 0.01 29 1 0.01 0.01 0.12 0.04 -0.01 0.09 -0.02 0.05 0.52 30 1 0.10 0.01 0.07 0.05 0.27 -0.09 0.36 -0.22 0.42 31 1 0.11 0.05 0.08 0.08 0.40 0.18 0.31 -0.18 0.12 32 1 0.01 -0.04 -0.02 -0.12 -0.14 -0.14 0.03 -0.14 -0.05 33 8 0.00 0.00 0.00 0.01 0.04 -0.01 0.02 0.01 -0.01 34 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 36 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.01 0.04 -0.08 37 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 38 1 0.03 -0.04 0.03 -0.05 0.14 -0.15 0.11 -0.23 0.23 39 6 0.00 0.00 0.00 -0.06 0.18 0.16 0.00 0.02 0.02 40 8 0.00 0.00 0.00 0.03 -0.06 -0.08 0.00 -0.01 -0.01 41 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.04 0.01 0.00 0.01 0.00 43 1 0.00 0.00 0.00 0.03 -0.14 -0.09 0.00 -0.01 -0.01 44 1 0.00 -0.01 0.00 -0.07 -0.16 -0.02 -0.01 -0.02 0.00 45 1 0.00 0.00 0.00 -0.01 -0.12 -0.12 0.00 -0.01 -0.01 46 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 47 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 -0.01 -0.01 0.00 -0.04 -0.03 -0.02 -0.02 -0.01 -0.01 52 1 -0.01 0.00 0.00 0.00 0.01 0.03 0.01 0.00 -0.01 53 1 -0.02 0.01 0.01 -0.05 0.01 0.04 0.00 0.00 0.01 54 1 0.01 0.02 0.00 -0.09 0.01 0.02 0.06 0.00 -0.02 55 1 -0.07 -0.03 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.02 62 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 -0.02 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 75 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 76 1 0.02 0.12 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 77 1 -0.10 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.02 -0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 0.03 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 1352.2869 1354.1390 1357.1016 Red. masses -- 1.2700 1.4053 1.4664 Frc consts -- 1.3683 1.5183 1.5912 IR Inten -- 9.5156 70.7610 51.7933 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.03 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 7 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 9 1 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 6 -0.06 0.05 0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 25 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.02 0.03 -0.01 0.00 0.01 0.01 0.01 -0.01 27 6 0.02 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.02 0.01 28 1 0.09 -0.01 -0.05 -0.01 -0.01 0.00 -0.02 0.02 0.01 29 1 0.20 -0.08 0.06 0.03 -0.01 0.00 -0.03 0.01 -0.03 30 1 0.17 0.18 0.03 0.05 0.04 0.02 -0.08 -0.07 -0.03 31 1 -0.02 0.25 0.04 0.01 0.07 0.03 -0.03 -0.11 -0.04 32 1 0.64 -0.21 0.06 0.10 -0.01 0.03 -0.11 0.02 -0.03 33 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.01 35 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 -0.04 0.10 0.00 -0.01 0.01 0.00 0.00 -0.01 37 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 0.11 -0.12 -0.01 0.02 -0.02 0.01 -0.02 0.03 39 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 45 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 46 6 0.03 0.02 -0.01 -0.06 -0.07 -0.04 0.07 0.08 0.04 47 6 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.01 -0.02 -0.01 48 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 49 6 0.01 0.03 0.01 -0.03 0.00 0.01 0.03 0.01 -0.01 50 6 -0.06 -0.04 0.00 0.01 0.04 0.02 -0.02 -0.06 -0.03 51 1 -0.09 0.06 -0.12 0.37 0.15 0.24 -0.42 -0.19 -0.27 52 1 0.05 -0.02 -0.03 0.06 0.00 -0.03 0.08 0.04 0.10 53 1 -0.06 0.06 0.05 0.20 -0.01 -0.18 -0.18 0.05 0.16 54 1 0.43 0.12 -0.11 0.06 -0.06 0.00 -0.05 0.14 0.00 55 1 -0.05 -0.05 -0.02 0.36 -0.03 -0.02 0.04 0.12 0.06 56 8 -0.01 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 57 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.00 58 8 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 59 1 -0.01 -0.02 0.08 0.01 0.02 -0.08 0.00 -0.01 0.02 60 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 61 1 0.03 0.06 -0.15 0.01 0.00 0.02 0.00 0.02 -0.05 62 6 0.00 -0.01 0.00 0.04 0.05 0.02 -0.04 -0.06 -0.02 63 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 64 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 66 1 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 0.04 0.02 67 1 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.02 0.04 0.01 68 1 0.00 0.00 0.00 0.01 -0.05 0.00 -0.01 0.05 0.00 69 6 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.06 -0.03 0.00 70 6 0.00 0.00 0.00 0.06 0.04 -0.02 0.05 0.03 -0.02 71 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 72 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.02 0.02 0.02 73 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 -0.02 74 1 0.01 0.01 0.00 0.45 0.29 -0.13 0.48 0.35 -0.11 75 1 -0.01 -0.01 0.01 -0.01 0.11 0.14 0.00 0.09 0.09 76 1 0.00 -0.01 0.00 0.04 0.11 -0.03 0.03 -0.08 -0.08 77 1 -0.01 0.00 -0.01 0.15 0.04 0.06 0.07 0.01 0.02 78 1 -0.01 0.00 0.01 -0.16 0.03 0.19 -0.15 0.06 0.16 79 8 0.00 0.00 0.00 0.01 -0.02 0.02 0.01 -0.02 0.02 80 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 81 1 0.00 0.00 0.00 -0.12 -0.09 0.14 -0.10 -0.07 0.11 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 83 1 0.00 0.00 0.00 -0.05 -0.04 -0.01 -0.07 -0.05 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.04 -0.05 -0.08 86 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 87 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.00 -0.01 88 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 89 1 0.00 0.00 -0.01 -0.03 0.01 0.06 -0.01 0.00 0.02 181 182 183 A A A Frequencies -- 1361.3822 1364.0239 1364.3185 Red. masses -- 1.4005 1.3715 1.3142 Frc consts -- 1.5293 1.5035 1.4413 IR Inten -- 33.0740 5.3009 18.3401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 2 6 0.00 -0.02 0.00 -0.01 0.04 -0.03 0.00 0.01 -0.01 3 6 -0.02 0.02 -0.01 0.05 -0.05 0.02 0.02 -0.02 0.01 4 6 0.03 0.00 0.03 -0.09 0.00 -0.06 -0.03 0.00 -0.02 5 6 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.01 6 1 0.07 -0.16 -0.02 -0.12 0.28 0.04 -0.04 0.09 0.01 7 1 -0.06 -0.06 -0.27 0.16 0.13 0.52 0.05 0.04 0.17 8 1 0.01 0.00 0.02 -0.07 0.08 -0.14 -0.02 0.03 -0.05 9 1 0.10 0.08 -0.17 -0.17 -0.17 0.34 -0.06 -0.06 0.11 10 8 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 8 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 -0.01 -0.03 -0.05 0.01 0.09 0.09 0.00 0.03 0.03 14 8 -0.01 0.01 0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 15 1 -0.01 -0.06 -0.12 0.03 0.14 0.29 0.01 0.05 0.10 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 0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.05 0.06 0.03 -0.02 0.03 0.01 -0.01 0.02 0.01 24 6 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 25 6 0.03 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 26 6 -0.06 -0.01 0.04 -0.02 0.00 0.02 -0.01 0.00 0.01 27 6 0.03 -0.10 -0.05 0.01 -0.04 -0.03 0.01 -0.02 -0.01 28 1 0.27 -0.11 -0.17 0.11 -0.08 -0.07 0.06 -0.04 -0.04 29 1 -0.08 0.06 0.21 -0.02 0.02 0.05 -0.01 0.01 0.04 30 1 0.22 0.31 0.03 0.09 0.11 0.03 0.04 0.06 0.01 31 1 0.07 0.49 0.14 0.04 0.19 0.05 0.01 0.10 0.02 32 1 -0.30 0.07 -0.03 -0.09 0.03 0.00 -0.08 0.02 -0.01 33 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.03 -0.09 0.00 0.01 -0.02 0.00 0.01 -0.02 37 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.04 0.10 -0.11 -0.01 0.06 -0.06 -0.01 0.03 -0.03 39 6 0.01 -0.03 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 40 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 44 1 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.01 0.00 45 1 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.00 46 6 0.00 0.01 0.01 -0.01 -0.01 0.00 0.02 0.03 0.01 47 6 0.00 0.00 0.00 0.03 0.02 0.01 -0.08 -0.05 -0.04 48 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 49 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 50 6 0.03 0.01 -0.01 0.01 0.02 0.00 0.00 -0.04 -0.01 51 1 -0.04 -0.07 0.00 0.03 0.00 0.03 -0.14 -0.08 -0.09 52 1 -0.02 0.02 0.04 -0.06 -0.01 -0.01 0.16 0.06 0.08 53 1 -0.04 -0.03 0.05 -0.02 -0.03 0.03 0.02 0.05 -0.02 54 1 -0.20 -0.02 0.05 -0.07 -0.06 0.01 -0.04 0.14 0.02 55 1 -0.04 0.02 0.01 -0.22 -0.05 -0.02 0.59 0.18 0.08 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 57 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 59 1 0.00 0.00 -0.01 0.00 -0.01 0.04 0.01 0.02 -0.12 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 1 -0.03 -0.04 0.06 -0.02 -0.03 0.05 0.01 0.03 -0.07 62 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 67 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 68 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 69 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.04 0.02 0.01 70 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 72 6 0.00 0.01 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 73 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 -0.02 74 1 0.06 0.05 -0.01 0.12 0.12 -0.01 -0.30 -0.30 0.02 75 1 0.00 0.00 -0.01 0.00 -0.03 -0.03 0.01 0.08 0.08 76 1 0.00 -0.04 -0.02 -0.01 -0.12 -0.03 0.02 0.29 0.08 77 1 -0.01 0.00 -0.01 -0.06 -0.02 -0.04 0.17 0.05 0.11 78 1 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.05 79 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 -0.04 0.06 82 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 83 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.02 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 0.01 -0.01 -0.02 0.02 -0.03 -0.05 -0.06 0.06 0.12 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 0.04 184 185 186 A A A Frequencies -- 1374.2579 1375.3639 1377.2735 Red. masses -- 1.2877 1.2824 1.4697 Frc consts -- 1.4329 1.4293 1.6425 IR Inten -- 4.1363 5.5370 31.8576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.22 0.04 0.01 0.05 0.01 0.00 -0.02 0.00 7 1 -0.09 -0.04 -0.12 -0.02 -0.01 -0.03 0.01 0.00 0.01 8 1 0.03 -0.03 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 9 1 0.19 -0.07 0.02 0.06 -0.02 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.00 0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 24 6 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 25 6 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 26 6 0.04 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 27 6 -0.10 0.00 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 28 1 -0.02 -0.13 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 29 1 0.06 -0.02 -0.28 0.03 -0.01 -0.09 0.00 0.00 0.00 30 1 -0.10 0.04 -0.13 -0.03 0.00 -0.03 0.00 0.00 0.00 31 1 0.67 0.07 0.41 0.19 -0.01 0.11 -0.01 0.00 0.00 32 1 0.06 0.12 0.08 0.10 0.00 0.03 -0.01 0.00 0.00 33 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 37 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 -0.04 0.06 -0.01 -0.02 0.02 0.00 0.00 0.00 39 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 46 6 0.00 0.01 0.00 0.00 -0.04 0.01 -0.01 0.01 -0.01 47 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 48 6 0.01 0.00 0.01 -0.04 -0.02 -0.04 0.02 0.00 0.01 49 6 -0.02 0.00 0.02 0.08 0.00 -0.07 -0.01 -0.01 0.01 50 6 0.00 -0.02 -0.01 0.01 0.05 0.02 0.00 0.00 0.00 51 1 -0.02 -0.04 -0.01 -0.01 0.14 -0.05 0.09 -0.06 0.09 52 1 -0.02 -0.04 -0.13 0.11 0.12 0.43 -0.09 -0.04 -0.12 53 1 0.07 0.08 -0.12 -0.26 -0.33 0.47 0.00 0.05 -0.05 54 1 0.00 0.08 0.00 0.06 -0.28 -0.04 -0.01 0.02 0.01 55 1 -0.04 0.07 0.02 0.13 -0.21 -0.06 -0.17 0.07 0.02 56 8 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 58 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 59 1 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.00 -0.01 0.03 60 8 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 61 1 0.03 0.04 -0.08 -0.10 -0.13 0.24 0.01 0.01 -0.02 62 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.01 70 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.13 0.03 -0.04 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 72 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.08 0.02 73 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 74 1 0.02 0.01 0.00 -0.08 -0.06 0.02 -0.36 -0.23 0.12 75 1 0.00 -0.01 -0.01 -0.01 0.03 0.05 -0.11 0.06 0.24 76 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.29 -0.15 77 1 -0.02 0.00 -0.01 0.07 0.00 0.04 0.03 0.03 0.07 78 1 0.01 -0.01 -0.01 -0.04 0.03 0.05 -0.27 0.21 0.28 79 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 80 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 -0.01 81 1 0.01 0.00 -0.01 -0.04 -0.03 0.04 -0.24 -0.15 0.25 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 83 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.15 -0.11 -0.03 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 85 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.14 -0.11 -0.25 86 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 88 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 89 1 0.00 0.00 0.00 0.01 0.00 -0.03 0.08 -0.03 -0.17 187 188 189 A A A Frequencies -- 1378.4457 1392.8862 1393.6859 Red. masses -- 1.4185 1.3378 1.3502 Frc consts -- 1.5880 1.5292 1.5452 IR Inten -- 66.3507 27.8263 34.5003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.04 0.02 0.00 -0.01 -0.04 0.00 0.03 2 6 -0.01 0.02 0.02 0.04 -0.03 0.01 -0.08 0.07 -0.02 3 6 0.04 -0.12 -0.04 -0.01 0.00 -0.01 0.02 0.00 0.03 4 6 0.01 0.02 0.04 0.00 0.01 -0.01 -0.01 -0.01 0.03 5 6 0.01 0.01 -0.03 0.00 0.00 0.01 0.01 0.01 -0.03 6 1 0.04 0.61 0.09 -0.03 -0.03 -0.02 0.04 0.03 0.05 7 1 -0.31 -0.13 -0.18 0.00 0.01 0.05 0.02 -0.01 -0.09 8 1 0.08 -0.12 0.15 -0.03 0.04 -0.05 0.05 -0.08 0.10 9 1 -0.23 0.10 0.05 -0.28 0.18 -0.06 0.66 -0.41 0.13 10 8 0.03 -0.01 -0.02 -0.02 0.01 0.00 0.03 -0.01 -0.01 11 8 0.01 0.00 0.02 0.01 0.01 0.00 -0.02 -0.02 -0.01 12 8 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 13 1 -0.03 -0.30 -0.31 -0.01 -0.06 -0.06 0.02 0.15 0.15 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.02 0.05 0.00 0.00 -0.01 0.00 0.01 0.03 16 6 0.00 0.03 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 17 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.03 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 22 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 24 6 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 25 6 0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 26 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 27 6 0.03 0.00 0.00 -0.02 0.00 -0.01 0.04 0.00 0.02 28 1 0.08 0.03 -0.05 -0.03 -0.07 0.01 0.13 0.17 -0.06 29 1 -0.06 0.02 0.23 -0.06 0.02 0.04 -0.03 0.00 0.05 30 1 0.01 0.04 -0.03 -0.03 -0.03 0.00 -0.06 0.07 -0.10 31 1 -0.20 -0.04 -0.14 0.08 0.02 0.05 -0.17 -0.01 -0.09 32 1 0.00 -0.06 -0.02 -0.05 0.05 0.02 -0.05 0.00 -0.02 33 8 0.01 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 0.01 0.00 0.00 0.00 35 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 -0.03 0.01 0.01 -0.04 0.00 -0.01 0.02 37 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.02 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 44 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 46 6 0.00 0.00 0.00 0.05 -0.08 0.03 0.02 -0.03 0.02 47 6 0.00 0.00 0.00 0.02 0.04 0.03 0.01 0.02 0.01 48 6 0.00 0.00 0.00 -0.04 -0.03 -0.04 -0.02 -0.01 -0.02 49 6 0.00 0.00 0.00 -0.03 0.01 0.04 -0.01 0.00 0.02 50 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 -0.01 51 1 0.01 0.01 0.00 -0.34 0.41 -0.40 -0.14 0.17 -0.17 52 1 0.00 0.00 0.00 0.10 0.04 0.20 0.03 0.02 0.08 53 1 0.00 0.01 -0.01 0.33 0.05 -0.31 0.15 0.03 -0.14 54 1 0.04 -0.01 -0.01 0.01 -0.04 -0.03 -0.01 -0.01 -0.01 55 1 0.00 -0.02 -0.01 -0.07 -0.21 -0.08 -0.03 -0.10 -0.04 56 8 0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 59 1 0.00 0.00 0.00 0.02 0.02 -0.14 0.01 0.01 -0.06 60 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 61 1 0.00 0.00 -0.01 0.03 0.03 -0.03 0.01 0.01 0.00 62 6 0.00 0.00 0.00 0.03 0.02 0.01 0.01 0.01 0.00 63 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 67 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 68 1 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.02 0.00 69 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 71 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 74 1 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.02 -0.01 0.01 75 1 0.00 0.00 0.01 0.02 0.04 -0.01 0.01 0.02 0.00 76 1 0.00 -0.01 0.00 -0.01 -0.05 0.01 -0.01 -0.02 0.00 77 1 0.00 0.00 0.00 0.04 -0.02 0.01 0.02 -0.01 0.01 78 1 -0.01 0.00 0.01 -0.04 0.06 0.02 -0.02 0.03 0.01 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 1397.6707 1401.4969 1403.9239 Red. masses -- 1.3417 1.3080 1.5555 Frc consts -- 1.5442 1.5137 1.8064 IR Inten -- 4.2820 6.9240 332.9125 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.04 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.05 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.07 0.08 -0.06 -0.01 0.01 -0.01 0.00 0.00 0.00 10 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 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 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.06 -0.08 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.04 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 26 6 0.04 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.55 0.41 -0.26 0.09 0.07 -0.04 0.05 0.04 -0.02 29 1 -0.20 0.05 0.28 -0.02 0.00 0.04 0.00 0.00 0.01 30 1 -0.33 -0.08 -0.18 -0.04 -0.01 -0.02 0.00 0.00 0.00 31 1 0.18 -0.09 0.07 0.02 -0.02 0.00 0.00 -0.01 0.00 32 1 0.05 0.09 0.09 0.05 0.01 0.03 0.04 0.00 0.01 33 8 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 37 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 0.06 -0.06 -0.01 0.01 -0.01 0.00 0.00 0.00 39 6 -0.02 0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 44 1 -0.02 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 45 1 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 46 6 0.00 0.01 -0.01 -0.02 -0.03 -0.02 -0.01 -0.02 -0.02 47 6 0.00 0.01 0.00 -0.01 -0.05 -0.02 -0.02 -0.03 -0.03 48 6 0.01 0.00 0.02 -0.03 0.00 -0.05 0.00 0.00 -0.02 49 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 50 6 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 51 1 0.05 -0.02 0.04 0.01 0.10 -0.04 0.00 0.07 -0.03 52 1 -0.05 -0.03 -0.09 0.16 0.09 0.27 0.04 0.05 0.12 53 1 -0.05 0.03 0.02 0.09 -0.05 -0.03 0.02 -0.04 0.01 54 1 0.12 -0.02 -0.03 0.02 0.02 0.00 -0.02 0.01 0.01 55 1 0.03 -0.07 -0.04 -0.08 0.49 0.22 0.04 0.31 0.13 56 8 0.00 0.00 -0.01 0.01 -0.01 0.03 0.01 -0.01 0.02 57 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 -0.01 0.03 0.00 0.01 -0.05 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.01 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.01 -0.02 62 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.01 0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 67 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 68 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 69 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.04 0.05 70 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.04 -0.01 71 6 0.00 0.00 0.00 0.05 0.04 -0.02 -0.02 0.00 0.00 72 6 0.01 0.00 0.00 -0.07 0.01 0.03 0.02 -0.01 -0.02 73 6 -0.01 0.00 0.00 0.05 -0.02 -0.01 0.01 0.01 -0.01 74 1 0.00 -0.01 0.00 -0.03 0.04 0.04 0.19 0.03 -0.12 75 1 0.02 0.03 -0.01 -0.24 -0.37 0.12 0.04 0.05 -0.06 76 1 0.00 0.02 0.02 0.10 -0.02 -0.23 -0.06 0.02 0.11 77 1 0.05 -0.01 0.02 -0.32 0.10 -0.06 -0.13 -0.02 -0.09 78 1 0.00 0.00 0.00 0.07 -0.24 0.02 -0.11 0.49 -0.15 79 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.02 0.02 80 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 81 1 0.00 0.00 0.00 0.03 0.01 -0.02 0.08 0.08 -0.11 82 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.03 0.02 0.00 0.03 0.02 0.00 84 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 85 1 -0.01 0.01 0.02 0.10 -0.07 -0.18 -0.02 0.02 0.05 86 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.05 -0.04 -0.13 87 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 0.09 88 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 89 1 0.00 0.00 0.01 -0.04 0.02 0.07 0.27 -0.09 -0.57 193 194 195 A A A Frequencies -- 1410.7142 1413.9549 1415.6203 Red. masses -- 1.4283 1.3676 1.3294 Frc consts -- 1.6747 1.6109 1.5697 IR Inten -- 43.6810 34.3050 11.4301 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 -0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.05 0.00 -0.01 -0.08 -0.01 7 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.02 8 1 0.00 0.00 0.00 -0.01 0.02 -0.03 0.01 -0.02 0.03 9 1 -0.02 0.01 0.00 -0.01 0.05 -0.06 0.03 -0.08 0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.04 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 -0.03 -0.02 0.02 0.05 0.04 -0.02 24 6 0.00 0.00 0.00 -0.02 0.05 0.03 0.00 -0.05 -0.02 25 6 0.00 0.00 0.01 -0.02 -0.01 0.03 0.02 0.00 -0.07 26 6 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.01 0.02 27 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 28 1 0.06 0.06 -0.03 0.18 0.11 -0.08 -0.28 -0.21 0.13 29 1 0.03 -0.01 -0.06 0.10 -0.05 -0.17 -0.18 0.07 0.39 30 1 0.05 0.00 0.04 0.05 0.00 0.03 -0.19 -0.03 -0.12 31 1 -0.01 -0.02 -0.01 0.06 -0.06 0.01 -0.04 0.08 0.02 32 1 0.03 0.01 0.01 0.12 -0.29 -0.17 0.02 0.30 0.24 33 8 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 34 8 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 1 0.00 0.00 0.00 -0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.02 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 44 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 45 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 46 6 -0.02 -0.07 -0.02 -0.02 0.06 0.00 -0.01 0.04 -0.02 47 6 -0.01 -0.04 -0.05 0.03 -0.02 0.03 0.01 -0.02 0.01 48 6 0.02 0.01 0.02 -0.05 -0.01 -0.07 -0.03 -0.01 -0.04 49 6 0.00 0.02 -0.02 0.00 -0.03 0.03 0.01 0.00 0.00 50 6 0.03 0.02 0.01 0.03 -0.03 -0.01 -0.05 0.00 0.01 51 1 -0.06 0.28 -0.15 0.10 -0.29 0.18 0.13 -0.16 0.14 52 1 0.02 -0.03 -0.13 0.10 0.13 0.41 0.11 0.08 0.25 53 1 -0.12 -0.12 0.19 0.21 0.07 -0.23 0.06 0.04 -0.07 54 1 -0.10 -0.02 0.04 -0.18 0.17 0.07 0.32 -0.05 -0.10 55 1 -0.19 0.50 0.18 -0.05 -0.02 0.03 -0.04 0.08 0.06 56 8 0.01 -0.01 0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.00 59 1 -0.01 -0.01 0.09 0.01 0.02 -0.11 0.00 0.00 -0.02 60 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 61 1 0.02 0.04 -0.10 -0.07 -0.10 0.23 0.00 0.01 0.00 62 6 0.03 0.03 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 63 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 -0.04 -0.02 0.00 0.02 0.01 0.00 0.02 0.01 67 1 -0.02 -0.04 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 68 1 0.01 -0.06 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 69 6 0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 70 6 0.02 0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 71 6 -0.06 -0.05 0.03 -0.03 -0.03 0.02 -0.03 -0.02 0.02 72 6 0.06 0.01 -0.05 0.03 0.01 -0.03 0.03 0.01 -0.03 73 6 0.00 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.02 74 1 -0.06 -0.01 0.03 -0.05 0.01 0.04 -0.03 0.01 0.02 75 1 0.23 0.34 -0.12 0.13 0.19 -0.08 0.12 0.16 -0.07 76 1 -0.15 -0.09 0.23 -0.09 -0.10 0.12 -0.08 -0.09 0.11 77 1 -0.05 -0.11 -0.10 -0.14 -0.07 -0.10 -0.14 -0.06 -0.10 78 1 -0.02 -0.02 0.06 -0.01 0.03 0.01 -0.01 0.02 0.01 79 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 81 1 -0.07 -0.04 0.07 -0.03 -0.02 0.03 -0.02 -0.01 0.02 82 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 83 1 -0.07 -0.05 -0.01 -0.03 -0.03 -0.01 -0.03 -0.02 0.00 84 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.05 0.04 0.10 -0.02 0.02 0.04 -0.02 0.02 0.03 86 6 -0.02 0.01 0.05 -0.01 0.00 0.02 0.00 0.00 0.01 87 8 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 88 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.10 0.03 0.23 -0.04 0.01 0.08 -0.03 0.01 0.06 196 197 198 A A A Frequencies -- 1423.0113 1424.6462 1428.6062 Red. masses -- 1.4052 1.4351 1.4317 Frc consts -- 1.6765 1.7161 1.7215 IR Inten -- 17.9317 4.8283 46.4664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 2 6 0.04 0.04 -0.07 -0.02 -0.02 0.04 0.00 0.00 0.00 3 6 -0.02 0.02 0.03 0.00 -0.02 -0.02 0.00 0.00 0.00 4 6 0.09 0.02 -0.03 -0.05 -0.01 0.03 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.29 -0.02 0.05 0.20 0.03 0.00 0.00 0.00 7 1 -0.21 -0.10 0.12 0.12 0.05 -0.10 0.00 0.00 0.00 8 1 0.06 -0.15 0.20 -0.02 0.07 -0.09 0.00 0.00 0.00 9 1 -0.31 -0.25 0.49 0.09 0.16 -0.24 0.00 0.00 0.00 10 8 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 11 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 -0.06 -0.06 0.00 0.03 0.03 0.00 0.00 0.00 14 8 -0.02 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 -0.03 -0.13 -0.25 0.02 0.08 0.15 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 -0.02 -0.03 0.00 -0.01 -0.04 -0.03 0.00 0.00 0.00 24 6 0.00 -0.02 -0.03 0.03 -0.06 -0.08 0.00 0.00 0.00 25 6 0.02 0.02 0.04 0.00 0.04 0.06 -0.01 0.00 -0.01 26 6 -0.03 0.00 -0.02 -0.05 -0.01 -0.04 0.01 0.00 0.00 27 6 0.00 0.00 -0.02 0.03 0.00 0.01 0.00 0.00 0.00 28 1 0.17 0.12 -0.09 0.08 0.19 -0.05 -0.01 -0.01 0.01 29 1 -0.01 0.01 -0.21 0.02 0.03 -0.27 0.01 0.00 0.06 30 1 0.14 -0.01 0.13 0.28 0.00 0.23 -0.02 -0.01 0.00 31 1 0.05 -0.01 0.00 -0.13 0.01 -0.07 0.01 0.00 0.00 32 1 0.14 0.21 0.16 0.12 0.53 0.36 0.04 0.01 0.02 33 8 -0.01 -0.01 0.02 -0.02 -0.01 0.04 0.00 0.00 0.00 34 8 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 35 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 36 1 0.01 0.04 -0.08 0.01 0.03 -0.06 -0.01 -0.02 0.05 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 -0.01 0.03 0.00 -0.01 0.00 0.01 -0.02 39 6 -0.01 0.01 0.01 -0.01 0.02 0.02 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 1 0.01 -0.02 -0.01 0.01 -0.04 -0.02 0.00 0.00 0.00 44 1 -0.01 -0.03 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 45 1 -0.01 -0.02 -0.02 -0.01 -0.03 -0.03 0.00 0.00 0.00 46 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 48 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.01 49 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 50 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 51 1 0.00 -0.05 0.02 0.02 -0.08 0.05 0.00 -0.01 0.01 52 1 0.02 0.01 0.03 0.09 0.01 0.05 0.03 -0.01 -0.05 53 1 0.03 -0.02 -0.01 0.05 -0.06 0.01 -0.01 -0.03 0.03 54 1 -0.05 0.03 0.02 0.10 -0.02 -0.03 -0.08 0.03 0.03 55 1 0.00 -0.05 -0.01 0.01 -0.08 -0.02 0.03 -0.03 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 -0.02 0.00 0.01 -0.05 0.00 0.01 -0.03 60 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 61 1 -0.01 0.00 0.00 0.02 0.03 -0.08 0.00 0.00 0.01 62 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 67 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 68 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 -0.04 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.10 0.11 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 73 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 74 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 0.02 75 1 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.13 -0.46 -0.37 76 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.06 0.11 -0.06 77 1 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.07 -0.01 -0.04 78 1 0.00 0.01 0.00 -0.01 0.02 0.00 -0.17 0.50 -0.08 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.04 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.02 83 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.33 -0.29 -0.05 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.09 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.03 0.19 199 200 201 A A A Frequencies -- 1429.2435 1434.9218 1435.2405 Red. masses -- 1.2804 1.4678 1.4188 Frc consts -- 1.5411 1.7806 1.7220 IR Inten -- 10.6693 18.6228 22.8128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.03 -0.01 -0.04 -0.02 -0.01 0.03 0.01 0.01 7 1 -0.01 0.00 0.02 0.02 0.01 0.01 -0.01 -0.01 -0.01 8 1 0.00 0.00 0.00 -0.01 0.02 -0.03 0.01 -0.02 0.02 9 1 0.00 -0.01 0.01 0.06 0.00 -0.04 -0.05 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 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 24 6 0.04 0.02 0.01 -0.06 0.01 0.01 0.05 -0.01 -0.01 25 6 0.06 0.00 0.05 0.13 -0.02 0.02 -0.09 0.01 -0.01 26 6 -0.03 -0.02 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.00 27 6 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 28 1 0.06 0.04 -0.02 -0.10 -0.05 0.05 0.08 0.04 -0.04 29 1 -0.07 0.02 -0.32 -0.29 0.08 -0.14 0.21 -0.06 0.08 30 1 0.02 0.09 -0.05 -0.11 0.08 -0.13 0.08 -0.05 0.09 31 1 -0.01 0.01 -0.01 -0.08 0.06 -0.02 0.06 -0.04 0.02 32 1 -0.37 -0.21 -0.27 0.34 -0.04 0.09 -0.27 0.02 -0.08 33 8 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 34 8 0.01 -0.01 0.04 0.00 0.01 -0.02 0.00 -0.01 0.01 35 8 -0.03 -0.02 0.01 -0.04 -0.01 0.02 0.03 0.01 -0.01 36 1 0.05 0.12 -0.32 0.05 0.15 -0.36 -0.03 -0.11 0.25 37 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 38 1 0.02 -0.09 0.10 0.03 -0.11 0.13 -0.02 0.08 -0.09 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 47 6 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 49 6 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 50 6 -0.09 0.02 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 51 1 0.08 0.01 0.03 -0.02 -0.01 -0.01 0.04 -0.01 0.03 52 1 0.04 0.00 0.03 -0.07 0.02 0.05 0.07 0.00 0.01 53 1 -0.01 0.05 -0.02 -0.03 0.07 -0.04 0.02 -0.04 0.02 54 1 0.56 -0.17 -0.18 -0.13 0.04 0.04 0.16 -0.04 -0.05 55 1 0.05 0.02 0.01 -0.13 0.10 0.04 -0.06 0.01 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 -0.01 0.01 -0.01 -0.01 0.07 0.00 0.01 -0.03 60 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 61 1 0.04 0.06 -0.13 -0.04 -0.05 0.11 0.02 0.03 -0.07 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 67 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 70 6 0.01 0.00 -0.01 -0.01 -0.06 0.01 -0.01 -0.08 0.01 71 6 -0.01 0.01 0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.08 72 6 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 73 6 0.02 0.00 0.01 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 74 1 -0.01 0.01 0.01 -0.02 -0.01 0.00 -0.05 0.00 0.01 75 1 0.01 -0.03 -0.07 -0.05 0.07 0.18 -0.04 0.16 0.27 76 1 -0.02 -0.02 0.02 0.02 0.06 -0.01 -0.02 -0.01 0.01 77 1 -0.12 -0.02 -0.07 0.18 0.07 0.13 -0.01 0.08 0.06 78 1 -0.01 0.04 0.00 -0.14 0.38 -0.06 -0.20 0.51 -0.06 79 8 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.02 80 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 81 1 -0.02 -0.01 0.01 0.11 0.08 -0.12 0.17 0.12 -0.19 82 8 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 83 1 -0.05 -0.04 -0.01 0.12 0.10 0.02 0.18 0.16 0.03 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 85 1 0.00 0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 -0.07 86 6 0.00 0.00 0.00 -0.01 0.01 0.04 -0.02 0.01 0.05 87 8 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.03 88 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 89 1 -0.01 0.00 0.02 -0.09 0.02 0.19 -0.12 0.03 0.27 202 203 204 A A A Frequencies -- 1439.8595 1441.1730 1445.9858 Red. masses -- 1.3008 1.8386 1.4120 Frc consts -- 1.5890 2.2499 1.7395 IR Inten -- 45.2155 43.1435 23.0757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.10 -0.01 0.09 -0.01 0.00 0.01 2 6 0.01 0.00 0.00 0.06 -0.03 -0.01 0.01 0.00 0.00 3 6 -0.02 0.01 0.00 -0.06 0.06 -0.02 0.00 0.01 0.00 4 6 -0.02 -0.01 0.02 -0.11 -0.06 0.10 -0.01 -0.01 0.01 5 6 0.01 0.00 -0.01 0.04 0.02 -0.07 0.00 0.00 -0.01 6 1 0.09 -0.01 0.01 0.37 -0.16 0.03 0.02 -0.04 0.00 7 1 0.07 0.02 -0.06 0.42 0.14 -0.31 0.04 0.02 -0.02 8 1 0.02 -0.02 0.03 0.10 -0.10 0.11 0.01 -0.01 0.01 9 1 -0.08 0.01 0.04 -0.33 0.00 0.17 -0.03 -0.01 0.02 10 8 0.01 0.00 -0.01 0.04 0.00 -0.04 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.03 0.03 0.02 0.13 0.13 0.00 0.00 0.01 14 8 0.00 0.00 -0.01 0.02 0.00 -0.03 0.00 0.00 0.00 15 1 0.01 0.03 0.05 0.04 0.16 0.31 0.00 0.01 0.03 16 6 0.00 0.01 -0.01 -0.01 0.04 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 0.04 -0.06 -0.02 0.00 -0.01 0.00 22 1 0.00 -0.01 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.02 25 6 -0.03 0.01 0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 26 6 0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.01 27 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 28 1 0.04 0.02 -0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.00 29 1 0.06 -0.02 -0.01 -0.10 0.02 -0.03 -0.02 0.00 0.02 30 1 0.06 -0.05 0.09 -0.06 -0.08 0.04 -0.06 0.04 -0.08 31 1 0.02 -0.01 0.01 0.03 0.02 0.02 0.00 0.00 0.00 32 1 -0.09 0.05 -0.01 0.03 -0.08 -0.04 -0.05 -0.08 -0.07 33 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 35 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 36 1 -0.01 -0.04 0.09 0.01 0.03 -0.08 0.01 0.03 -0.07 37 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.01 0.05 -0.06 -0.01 0.07 -0.08 0.01 -0.03 0.04 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.03 -0.02 47 6 0.04 -0.03 0.00 -0.02 0.01 0.00 0.06 0.00 0.02 48 6 0.06 -0.01 -0.03 -0.01 0.01 0.01 -0.09 -0.01 0.00 49 6 0.00 -0.05 0.01 0.01 0.00 0.00 -0.03 0.10 0.00 50 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 51 1 0.01 -0.02 0.00 -0.01 0.02 -0.02 0.12 -0.07 0.12 52 1 -0.19 0.08 0.28 0.01 -0.02 -0.08 0.37 -0.03 -0.02 53 1 -0.01 0.20 -0.17 -0.02 0.00 0.02 0.15 -0.37 0.19 54 1 0.17 -0.07 -0.07 -0.03 0.01 0.01 -0.04 0.07 0.05 55 1 -0.30 0.25 0.11 0.12 -0.06 -0.03 -0.36 0.04 0.03 56 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 57 8 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 0.01 -0.03 58 8 -0.02 0.02 -0.02 0.00 0.00 0.00 0.02 -0.01 0.02 59 1 -0.03 -0.05 0.29 0.01 0.01 -0.06 0.03 0.06 -0.25 60 8 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 61 1 -0.04 -0.06 0.15 0.00 0.00 0.01 0.10 0.15 -0.35 62 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 69 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 70 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 71 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 72 6 0.01 -0.03 0.02 0.00 0.01 -0.01 0.01 -0.02 0.02 73 6 -0.07 0.01 -0.01 0.02 0.00 0.00 -0.05 0.00 -0.01 74 1 0.04 -0.02 -0.02 -0.01 0.01 0.01 0.02 -0.02 -0.01 75 1 -0.02 -0.09 -0.06 0.01 0.03 0.02 -0.01 -0.03 -0.02 76 1 0.06 0.19 0.00 -0.02 -0.06 0.00 0.05 0.09 -0.02 77 1 0.50 0.00 0.21 -0.17 0.00 -0.07 0.36 0.00 0.15 78 1 0.05 -0.05 -0.02 -0.02 0.02 0.01 0.05 -0.04 -0.02 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 -0.07 -0.04 0.07 0.02 0.01 -0.02 -0.05 -0.03 0.05 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.04 -0.04 -0.01 0.01 0.01 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 -0.05 0.05 0.09 0.02 -0.02 -0.03 -0.04 0.04 0.07 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.02 0.00 -0.04 -0.01 0.00 0.02 0.03 -0.01 -0.07 205 206 207 A A A Frequencies -- 1457.5066 1460.9951 1481.0772 Red. masses -- 1.3199 1.6289 1.1848 Frc consts -- 1.6520 2.0485 1.5313 IR Inten -- 57.8531 23.5395 44.3047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.16 -0.05 0.01 0.03 0.01 0.00 0.00 0.00 7 1 0.09 0.04 -0.02 -0.01 -0.01 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 -0.10 -0.01 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.09 -0.07 0.00 0.02 0.02 0.00 0.00 0.00 14 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.04 0.08 0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 25 6 -0.04 0.03 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 26 6 0.00 -0.11 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 27 6 0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 28 1 0.07 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 0.00 29 1 0.23 -0.04 0.12 -0.06 0.01 -0.02 0.00 0.00 0.00 30 1 0.02 0.45 -0.42 -0.04 -0.10 0.07 0.00 0.00 0.00 31 1 -0.02 -0.07 -0.07 0.00 0.02 0.01 0.00 0.00 0.00 32 1 0.00 0.10 0.07 -0.03 -0.06 -0.05 0.00 0.00 0.00 33 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 35 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.04 0.11 0.01 0.03 -0.07 0.00 0.00 -0.01 37 8 -0.01 0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 0.07 -0.39 0.46 -0.01 0.08 -0.10 0.00 0.00 0.00 39 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 -0.02 0.00 0.00 0.00 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 6 -0.01 0.00 0.00 -0.03 0.01 0.01 0.01 0.01 0.00 48 6 0.03 -0.01 -0.01 0.13 -0.07 -0.05 0.00 0.00 0.00 49 6 -0.02 0.01 0.00 -0.10 0.09 0.01 0.00 0.00 0.00 50 6 0.01 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 51 1 -0.01 -0.01 0.00 0.00 -0.06 0.03 0.00 0.00 0.01 52 1 -0.06 0.01 0.08 -0.17 0.05 0.36 0.00 0.00 0.00 53 1 0.02 -0.02 -0.01 0.15 -0.27 0.05 0.00 -0.01 0.01 54 1 -0.04 0.00 0.01 -0.13 0.02 0.06 -0.02 0.00 0.00 55 1 0.05 -0.02 -0.01 0.18 -0.12 -0.04 -0.04 -0.03 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 58 8 -0.01 0.01 -0.01 -0.03 0.03 -0.03 0.00 0.00 0.00 59 1 -0.02 -0.03 0.12 -0.07 -0.12 0.55 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 61 1 0.01 0.02 -0.04 0.13 0.19 -0.40 0.00 0.00 -0.01 62 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 66 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.04 0.02 67 1 0.00 0.00 0.00 0.01 0.02 0.01 0.03 0.05 0.01 68 1 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.02 0.06 0.00 69 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 72 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.03 -0.08 73 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.02 0.00 74 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.03 75 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.08 0.00 76 1 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.33 0.41 0.44 77 1 -0.03 0.00 -0.01 -0.09 0.00 -0.03 0.06 -0.03 -0.02 78 1 -0.01 0.00 0.01 -0.03 0.01 0.02 -0.02 -0.04 0.03 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 0.02 0.01 -0.02 0.01 0.01 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.06 85 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.33 -0.29 -0.54 86 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 0.00 0.01 -0.02 0.01 0.04 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1492.1127 1492.9312 1493.3547 Red. masses -- 1.2726 1.2338 1.2464 Frc consts -- 1.6693 1.6202 1.6377 IR Inten -- 115.0510 18.2116 11.1924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.04 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.04 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.43 0.26 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.60 0.03 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.38 0.37 46 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 0.00 -0.01 0.03 -0.03 0.00 0.00 0.00 52 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 53 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 0.00 -0.01 54 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.04 0.02 0.01 0.01 0.02 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 62 6 0.00 0.01 0.00 0.02 0.06 0.02 0.00 0.00 0.00 63 8 0.00 -0.01 -0.01 -0.02 -0.04 -0.02 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 65 6 0.00 -0.02 0.00 -0.01 -0.09 -0.02 0.00 0.00 0.00 66 1 0.03 0.12 0.07 0.10 0.42 0.25 0.00 0.00 0.00 67 1 0.05 0.11 0.03 0.22 0.43 0.15 0.00 0.00 0.00 68 1 -0.02 0.17 -0.04 -0.13 0.62 -0.10 0.00 0.00 0.00 69 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.03 -0.02 -0.11 -0.01 0.00 0.03 0.00 0.00 0.00 71 6 -0.03 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 72 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 73 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 75 1 0.01 -0.01 -0.10 0.00 0.02 0.04 0.00 0.00 0.00 76 1 0.02 -0.01 -0.01 0.02 -0.03 -0.03 0.00 0.00 0.00 77 1 0.06 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 78 1 -0.42 -0.32 0.42 0.11 0.09 -0.11 0.00 0.00 0.00 79 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.01 0.07 0.00 0.00 -0.02 0.00 0.00 0.00 81 1 0.45 0.23 -0.41 -0.11 -0.06 0.11 0.00 0.00 0.00 82 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.04 0.03 0.07 -0.02 0.02 0.03 0.00 0.00 0.00 86 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.02 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1500.7140 1510.7211 1512.6480 Red. masses -- 1.4034 1.1865 1.0478 Frc consts -- 1.8623 1.5955 1.4125 IR Inten -- 6.1178 3.2329 6.7858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.13 -0.07 0.01 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.07 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 6 1 0.21 0.33 0.16 -0.01 -0.02 -0.01 0.00 0.00 0.00 7 1 -0.11 -0.07 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 8 1 0.01 -0.03 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 9 1 -0.16 0.11 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 0.54 0.57 0.00 -0.03 -0.03 0.00 0.00 0.00 14 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.07 -0.13 0.00 0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.03 -0.06 -0.06 0.00 0.00 0.00 20 1 -0.01 0.02 0.05 -0.12 0.26 0.49 0.00 0.00 0.00 21 1 -0.02 0.04 0.01 -0.36 0.47 0.16 0.00 0.00 0.00 22 1 0.00 0.03 0.02 0.00 0.38 0.37 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.04 0.13 -0.14 0.00 -0.01 0.01 0.00 0.00 0.00 31 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.08 -0.11 0.12 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.00 44 1 0.01 0.01 0.00 0.03 0.01 0.02 0.00 0.00 0.00 45 1 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.04 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.25 0.26 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.26 -0.33 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.04 -0.49 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1513.7281 1521.4666 1521.6350 Red. masses -- 1.0483 1.0469 1.0476 Frc consts -- 1.4152 1.4279 1.4292 IR Inten -- 7.7310 8.8246 8.1272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 0.00 0.00 21 1 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 8 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.04 0.02 -0.03 -0.04 -0.03 0.03 0.00 0.00 0.00 43 1 -0.13 0.19 0.43 0.05 0.49 -0.46 0.00 0.00 0.00 44 1 0.55 -0.26 0.41 -0.11 -0.26 0.00 0.00 0.00 0.00 45 1 0.21 -0.24 -0.34 0.66 0.18 -0.03 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.04 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.58 -0.34 0.02 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.36 0.58 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.26 -0.04 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 1523.6357 1536.2204 1712.7527 Red. masses -- 1.0466 1.0523 8.0852 Frc consts -- 1.4315 1.4632 13.9743 IR Inten -- 15.1727 14.5167 77.1415 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 0.37 -0.31 0.30 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.30 -0.34 6 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.06 0.04 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.09 0.21 8 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.09 -0.24 0.44 9 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.05 0.05 -0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.06 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.09 17 8 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 19 6 0.04 0.03 -0.03 -0.04 0.02 -0.03 0.00 0.00 0.00 20 1 -0.18 -0.17 -0.40 0.67 -0.01 0.03 -0.03 0.02 0.03 21 1 -0.45 -0.46 0.30 -0.18 0.21 0.07 0.00 0.02 -0.01 22 1 0.10 0.12 0.49 0.19 -0.55 0.35 -0.01 0.04 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1813.6323 1819.2412 1822.2988 Red. masses -- 11.7907 12.3065 11.8060 Frc consts -- 22.8501 23.9976 23.0990 IR Inten -- 426.7359 101.3234 227.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.06 0.03 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 0.01 0.04 -0.03 0.02 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.02 0.03 0.01 -0.04 0.00 0.00 0.00 8 1 0.02 0.02 -0.03 0.03 0.05 -0.06 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 16 6 0.25 -0.16 -0.23 0.47 -0.31 -0.42 0.00 0.00 0.00 17 8 -0.01 0.01 0.01 -0.02 0.02 0.02 0.00 0.00 0.00 18 8 -0.16 0.10 0.15 -0.30 0.20 0.28 0.00 0.00 0.00 19 6 -0.01 0.02 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 20 1 0.02 0.00 -0.04 0.02 0.00 -0.08 0.00 0.00 0.00 21 1 0.04 -0.05 -0.02 0.08 -0.08 -0.03 0.00 0.00 0.00 22 1 0.00 -0.03 0.00 -0.01 -0.07 -0.06 0.00 0.00 0.00 23 6 -0.03 -0.05 0.01 0.02 0.02 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.05 0.10 -0.02 -0.03 -0.05 0.01 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 30 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 31 1 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 33 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.45 0.39 -0.35 -0.25 -0.22 0.20 -0.02 -0.02 0.01 40 8 -0.04 -0.01 0.04 0.02 0.01 -0.02 0.00 0.00 0.00 41 8 -0.28 -0.25 0.22 0.16 0.14 -0.13 0.01 0.01 -0.01 42 6 0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 43 1 0.06 -0.10 -0.09 -0.03 0.06 0.05 0.00 0.00 0.00 44 1 -0.08 -0.19 -0.02 0.05 0.11 0.01 0.00 0.01 0.00 45 1 0.01 -0.08 -0.12 -0.01 0.04 0.07 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.04 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.03 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 62 6 0.01 -0.02 0.01 0.00 0.01 0.00 0.44 -0.46 0.46 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.04 64 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.28 0.29 -0.30 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.11 0.10 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.11 0.06 68 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.23 -0.03 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1862.4612 3031.2812 3041.5109 Red. masses -- 10.0672 1.0842 1.0852 Frc consts -- 20.5746 5.8695 5.9150 IR Inten -- 262.9914 21.9650 37.3167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.01 -0.08 -0.01 -0.01 0.02 4 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.07 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.19 -0.15 0.91 0.06 0.05 -0.29 7 1 0.00 0.00 0.00 -0.11 0.28 -0.01 -0.37 0.88 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 9 1 0.00 0.00 0.00 -0.06 -0.11 -0.09 0.01 0.02 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.03 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.55 0.49 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 87 8 -0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 8 -0.33 -0.30 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.17 0.08 0.46 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3043.4578 3047.2468 3050.0893 Red. masses -- 1.0842 1.0859 1.0855 Frc consts -- 5.9167 5.9407 5.9497 IR Inten -- 14.5863 28.8551 17.3767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.25 0.96 -0.05 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.03 -0.03 -0.05 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.02 -0.05 0.06 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 -0.01 -0.03 -0.02 0.01 0.02 -0.03 0.01 0.05 52 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.92 -0.28 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.15 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 55 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.08 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.06 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.78 -0.43 0.35 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.14 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.15 -0.06 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3050.5494 3067.1787 3067.6439 Red. masses -- 1.0823 1.0855 1.0863 Frc consts -- 5.9339 6.0170 6.0227 IR Inten -- 10.9111 5.7584 25.2551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.15 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.71 0.58 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 29 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.05 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.59 0.22 0.77 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 53 1 0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.02 -0.02 -0.02 54 1 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.24 0.25 -0.32 0.00 0.00 0.00 75 1 0.03 -0.02 0.01 -0.05 0.03 -0.02 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.17 0.03 -0.11 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.25 -0.52 0.63 0.00 0.00 0.00 78 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 3068.3547 3073.3814 3074.5271 Red. masses -- 1.0870 1.0339 1.0860 Frc consts -- 6.0296 5.7541 6.0481 IR Inten -- 28.2123 25.7349 1.2824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.02 0.43 -0.24 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.41 0.02 0.65 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.38 -0.10 0.07 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.05 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.21 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.56 0.47 0.63 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.02 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.03 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.04 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.18 0.19 -0.24 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.61 -0.11 0.42 77 1 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.02 -0.02 78 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 -0.16 -0.38 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3078.3860 3081.2645 3083.7463 Red. masses -- 1.0868 1.0295 1.0810 Frc consts -- 6.0680 5.7586 6.0569 IR Inten -- 48.5787 28.8331 44.3643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.62 0.03 0.13 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.25 0.06 0.37 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.16 0.41 -0.44 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 66 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.07 0.16 67 1 0.01 0.00 0.00 0.00 0.00 0.00 0.17 -0.06 -0.04 68 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.09 -0.03 -0.10 69 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.03 0.03 -0.04 70 6 -0.04 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 72 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.02 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 74 1 -0.17 0.18 -0.23 0.01 -0.01 0.01 0.36 -0.37 0.47 75 1 0.21 -0.12 0.09 0.00 0.00 0.00 0.06 -0.03 0.03 76 1 0.34 -0.06 0.24 0.00 0.00 0.00 0.33 -0.06 0.23 77 1 0.02 0.03 -0.04 0.00 0.00 0.00 -0.15 -0.30 0.36 78 1 0.53 0.23 0.55 0.00 0.00 0.00 0.05 0.02 0.06 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3084.1051 3089.5941 3111.8127 Red. masses -- 1.0335 1.0825 1.0879 Frc consts -- 5.7920 6.0882 6.2068 IR Inten -- 20.0423 5.8814 11.2220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.04 0.01 -0.07 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 -0.06 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 1 0.00 0.00 0.00 0.47 -0.11 0.87 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.06 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 0.49 0.67 31 1 0.00 0.00 0.00 0.02 0.02 -0.04 0.03 0.01 -0.06 32 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 55 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.19 -0.23 0.53 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.55 -0.20 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.29 -0.09 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.10 0.10 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.11 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.04 0.08 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 3119.9219 3121.3472 3128.3691 Red. masses -- 1.0877 1.0875 1.0868 Frc consts -- 6.2379 6.2427 6.2668 IR Inten -- 10.2163 17.1030 7.9972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 0.05 -0.07 0.00 0.00 0.00 0.00 0.01 -0.01 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.23 -0.54 0.77 -0.01 -0.02 0.03 -0.05 -0.12 0.17 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.03 -0.08 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 50 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 -0.08 51 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.01 0.05 52 1 0.00 0.00 0.00 -0.01 -0.09 0.02 0.00 0.00 0.00 53 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.06 0.05 0.06 54 1 -0.05 0.03 -0.20 0.00 0.00 -0.01 0.23 -0.13 0.93 55 1 0.00 0.01 -0.03 -0.03 -0.40 0.91 0.00 0.00 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 -0.03 0.03 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3153.6140 3158.7864 3163.1359 Red. masses -- 1.1036 1.1079 1.1081 Frc consts -- 6.4666 6.5132 6.5324 IR Inten -- 29.0840 17.7480 14.7113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.04 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 0.68 -0.37 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.32 -0.02 -0.50 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.19 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.07 0.04 -0.05 0.00 0.00 0.00 43 1 0.01 0.00 0.00 0.69 0.03 0.13 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 45 1 0.00 -0.01 0.01 0.16 -0.47 0.51 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.06 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.27 -0.61 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.65 -0.24 -0.15 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3183.3517 3191.9087 3192.6271 Red. masses -- 1.0862 1.1074 1.1067 Frc consts -- 6.4851 6.6475 6.6465 IR Inten -- 3.7587 12.4901 4.7149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 0.02 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.34 -0.19 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.10 -0.01 0.17 22 1 0.00 0.00 0.00 0.03 0.01 -0.01 0.85 0.22 -0.17 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.04 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.04 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.45 -0.25 0.85 0.00 0.00 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.06 0.01 -0.07 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.29 -0.01 -0.07 0.01 0.00 0.00 44 1 0.00 0.00 0.00 -0.49 0.12 0.74 0.02 0.00 -0.03 45 1 0.00 0.00 0.00 0.09 -0.21 0.22 0.00 0.01 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3193.8483 3227.7911 3542.5052 Red. masses -- 1.1078 1.0908 1.0644 Frc consts -- 6.6580 6.6959 7.8698 IR Inten -- 11.7110 0.1836 140.5357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.08 0.01 0.03 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.90 -0.13 -0.40 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.11 -0.12 0.27 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.29 -0.10 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.58 0.17 0.65 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.01 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.69 -0.70 -0.16 253 254 255 A A A Frequencies -- 3578.1332 3595.4149 3667.2269 Red. masses -- 1.0670 1.0665 1.0646 Frc consts -- 8.0484 8.1230 8.4359 IR Inten -- 399.8877 310.6262 80.5862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.06 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.90 0.28 -0.32 0.02 0.01 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.04 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.59 0.68 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 84 8 0.00 0.00 0.00 0.05 -0.01 0.03 0.00 0.00 0.00 85 1 0.02 0.00 0.01 -0.84 0.19 -0.51 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 256 257 258 A A A Frequencies -- 3684.3958 3694.5808 3718.3377 Red. masses -- 1.0652 1.0647 1.0657 Frc consts -- 8.5191 8.5622 8.6814 IR Inten -- 70.8471 106.4036 116.3917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.10 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 37 8 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.12 0.71 0.68 0.01 0.03 0.03 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.90 -0.42 -0.04 60 8 0.00 0.00 0.00 0.03 -0.05 -0.02 0.00 0.00 0.00 61 1 0.02 -0.04 -0.01 -0.48 0.82 0.30 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 259 260 261 A A A Frequencies -- 3741.0940 3742.6402 3743.8275 Red. masses -- 1.0662 1.0655 1.0665 Frc consts -- 8.7922 8.7938 8.8074 IR Inten -- 37.2102 44.9704 20.2627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.01 15 1 0.00 0.00 0.00 0.02 0.01 0.00 0.92 0.34 -0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 0.00 36 1 -0.01 0.00 0.00 0.97 0.01 0.21 -0.02 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.36 0.36 0.86 -0.01 0.01 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 8 and mass 15.99491 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 8 and mass 15.99491 Atom 64 has atomic number 8 and mass 15.99491 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 6 and mass 12.00000 Atom 71 has atomic number 6 and mass 12.00000 Atom 72 has atomic number 6 and mass 12.00000 Atom 73 has atomic number 6 and mass 12.00000 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 1 and mass 1.00783 Atom 76 has atomic number 1 and mass 1.00783 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 1 and mass 1.00783 Atom 79 has atomic number 8 and mass 15.99491 Atom 80 has atomic number 8 and mass 15.99491 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 8 and mass 15.99491 Atom 83 has atomic number 1 and mass 1.00783 Atom 84 has atomic number 8 and mass 15.99491 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 8 and mass 15.99491 Atom 88 has atomic number 8 and mass 15.99491 Atom 89 has atomic number 1 and mass 1.00783 Molecular mass: 746.17530 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99931 0.03270 0.01759 Y -0.03030 0.99199 -0.12260 Z -0.02146 0.12198 0.99230 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00651 0.00106 0.00100 Rotational constants (GHZ): 0.13568 0.02203 0.02075 Zero-point vibrational energy 1847006.2 (Joules/Mol) 441.44508 (Kcal/Mol) Warning -- explicit consideration of 86 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 11.33 15.37 21.21 22.49 31.43 (Kelvin) 41.96 46.71 48.50 54.78 63.25 69.20 76.72 87.66 92.45 103.95 117.60 121.21 124.88 140.85 141.53 158.98 162.81 169.18 174.28 180.19 185.92 192.00 195.36 209.37 235.34 242.30 250.12 253.95 260.08 276.25 284.39 299.94 307.29 308.91 325.24 327.88 335.85 353.65 370.88 399.69 409.09 419.68 427.33 429.63 442.72 449.16 453.19 469.89 476.05 479.00 487.42 492.89 527.23 543.66 559.61 563.61 570.03 585.89 599.38 623.99 630.15 633.25 643.29 654.92 663.30 667.88 681.07 701.95 705.01 717.92 729.84 745.22 748.11 769.72 792.63 803.44 822.36 855.88 865.65 869.12 888.72 911.86 913.30 925.94 941.01 952.62 985.91 991.87 1049.96 1051.07 1060.86 1084.11 1092.37 1108.07 1148.11 1160.31 1160.63 1179.27 1185.04 1193.04 1206.14 1217.58 1219.59 1234.77 1237.06 1245.74 1270.08 1280.98 1296.44 1318.60 1340.08 1343.80 1357.54 1376.60 1382.86 1385.66 1412.31 1436.90 1451.71 1477.65 1489.06 1501.55 1507.27 1512.99 1517.55 1525.48 1531.39 1543.46 1555.89 1562.55 1574.84 1584.48 1593.27 1596.61 1598.32 1609.86 1613.83 1617.91 1624.94 1631.06 1637.32 1648.23 1666.73 1671.21 1688.15 1691.86 1703.98 1704.38 1704.50 1722.19 1733.60 1750.62 1753.56 1754.71 1767.40 1785.06 1793.31 1810.93 1833.68 1835.95 1836.75 1846.38 1855.06 1870.09 1875.23 1886.03 1891.16 1916.60 1924.42 1924.93 1929.13 1937.60 1945.64 1948.30 1952.56 1958.72 1962.52 1962.95 1977.25 1978.84 1981.59 1983.27 2004.05 2005.20 2010.93 2016.44 2019.93 2029.70 2034.36 2036.76 2047.39 2049.75 2055.44 2056.36 2064.53 2064.99 2071.63 2073.52 2080.45 2097.02 2102.04 2130.94 2146.81 2147.99 2148.60 2159.19 2173.59 2176.36 2177.91 2189.05 2189.29 2192.17 2210.28 2464.27 2609.41 2617.48 2621.88 2679.66 4361.33 4376.05 4378.85 4384.30 4388.39 4389.05 4412.98 4413.65 4414.67 4421.90 4423.55 4429.11 4433.25 4436.82 4437.33 4445.23 4477.20 4488.87 4490.92 4501.02 4537.34 4544.78 4551.04 4580.13 4592.44 4593.47 4595.23 4644.07 5096.87 5148.13 5172.99 5276.31 5301.02 5315.67 5349.85 5382.59 5384.82 5386.53 Zero-point correction= 0.703488 (Hartree/Particle) Thermal correction to Energy= 0.754077 Thermal correction to Enthalpy= 0.755021 Thermal correction to Gibbs Free Energy= 0.612710 Sum of electronic and zero-point Energies= -2856.266301 Sum of electronic and thermal Energies= -2856.215712 Sum of electronic and thermal Enthalpies= -2856.214768 Sum of electronic and thermal Free Energies= -2856.357079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 473.190 188.840 299.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.709 Rotational 0.889 2.981 39.780 Vibrational 471.413 182.879 214.031 Vibration 1 0.593 1.987 8.486 Vibration 2 0.593 1.987 7.880 Vibration 3 0.593 1.986 7.240 Vibration 4 0.593 1.986 7.123 Vibration 5 0.593 1.985 6.459 Vibration 6 0.593 1.984 5.886 Vibration 7 0.594 1.983 5.673 Vibration 8 0.594 1.983 5.598 Vibration 9 0.594 1.982 5.357 Vibration 10 0.595 1.980 5.072 Vibration 11 0.595 1.978 4.894 Vibration 12 0.596 1.976 4.690 Vibration 13 0.597 1.973 4.427 Vibration 14 0.597 1.971 4.322 Vibration 15 0.598 1.967 4.091 Vibration 16 0.600 1.962 3.849 Vibration 17 0.601 1.960 3.790 Vibration 18 0.601 1.958 3.731 Vibration 19 0.603 1.951 3.496 Vibration 20 0.604 1.950 3.486 Vibration 21 0.606 1.941 3.260 Vibration 22 0.607 1.939 3.214 Vibration 23 0.608 1.935 3.140 Vibration 24 0.609 1.932 3.082 Vibration 25 0.610 1.928 3.018 Vibration 26 0.612 1.924 2.958 Vibration 27 0.613 1.920 2.896 Vibration 28 0.614 1.918 2.862 Vibration 29 0.617 1.908 2.730 Vibration 30 0.623 1.887 2.508 Vibration 31 0.625 1.881 2.453 Vibration 32 0.627 1.875 2.394 Vibration 33 0.628 1.871 2.365 Vibration 34 0.630 1.866 2.320 Vibration 35 0.634 1.851 2.208 Vibration 36 0.637 1.843 2.155 Vibration 37 0.642 1.828 2.057 Vibration 38 0.644 1.820 2.013 Vibration 39 0.645 1.819 2.003 Vibration 40 0.650 1.801 1.910 Vibration 41 0.651 1.798 1.896 Vibration 42 0.654 1.790 1.852 Vibration 43 0.660 1.770 1.761 Vibration 44 0.667 1.750 1.677 Vibration 45 0.679 1.715 1.547 Vibration 46 0.683 1.703 1.507 Vibration 47 0.687 1.689 1.464 Vibration 48 0.691 1.679 1.434 Vibration 49 0.692 1.676 1.425 Vibration 50 0.698 1.659 1.375 Vibration 51 0.701 1.650 1.351 Vibration 52 0.702 1.645 1.336 Vibration 53 0.710 1.622 1.277 Vibration 54 0.713 1.614 1.256 Vibration 55 0.715 1.610 1.246 Vibration 56 0.719 1.598 1.218 Vibration 57 0.722 1.590 1.200 Vibration 58 0.739 1.541 1.095 Vibration 59 0.748 1.517 1.048 Vibration 60 0.757 1.494 1.004 Vibration 61 0.759 1.488 0.994 Vibration 62 0.763 1.478 0.977 Vibration 63 0.772 1.455 0.937 Vibration 64 0.780 1.434 0.904 Vibration 65 0.794 1.397 0.847 Vibration 66 0.798 1.387 0.833 Vibration 67 0.800 1.383 0.826 Vibration 68 0.806 1.367 0.805 Vibration 69 0.814 1.349 0.780 Vibration 70 0.819 1.337 0.763 Vibration 71 0.822 1.329 0.754 Vibration 72 0.830 1.309 0.728 Vibration 73 0.844 1.277 0.689 Vibration 74 0.846 1.272 0.684 Vibration 75 0.854 1.252 0.661 Vibration 76 0.862 1.234 0.640 Vibration 77 0.873 1.210 0.615 Vibration 78 0.875 1.206 0.610 Vibration 79 0.890 1.173 0.576 Vibration 80 0.906 1.138 0.542 Vibration 81 0.914 1.121 0.527 Vibration 82 0.928 1.093 0.501 Vibration 83 0.953 1.043 0.459 Vibration 84 0.960 1.028 0.447 Vibration 85 0.963 1.023 0.443 Vibration 86 0.977 0.995 0.420 Q Log10(Q) Ln(Q) Total Bot 0.149187-281 -281.826269 -648.928967 Total V=0 0.568634D+42 41.754833 96.144056 Vib (Bot) 0.168976-298 -298.772175 -687.948356 Vib (Bot) 1 0.263172D+02 1.420240 3.270224 Vib (Bot) 2 0.193952D+02 1.287695 2.965028 Vib (Bot) 3 0.140562D+02 1.147869 2.643066 Vib (Bot) 4 0.132520D+02 1.122282 2.584149 Vib (Bot) 5 0.948268D+01 0.976931 2.249467 Vib (Bot) 6 0.709978D+01 0.851245 1.960063 Vib (Bot) 7 0.637615D+01 0.804559 1.852565 Vib (Bot) 8 0.614064D+01 0.788214 1.814930 Vib (Bot) 9 0.543457D+01 0.735165 1.692780 Vib (Bot) 10 0.470500D+01 0.672560 1.548626 Vib (Bot) 11 0.429890D+01 0.633358 1.458360 Vib (Bot) 12 0.387547D+01 0.588324 1.354666 Vib (Bot) 13 0.338911D+01 0.530086 1.220568 Vib (Bot) 14 0.321228D+01 0.506813 1.166979 Vib (Bot) 15 0.285384D+01 0.455429 1.048664 Vib (Bot) 16 0.251887D+01 0.401206 0.923812 Vib (Bot) 17 0.244298D+01 0.387920 0.893219 Vib (Bot) 18 0.237021D+01 0.374786 0.862977 Vib (Bot) 19 0.209728D+01 0.321656 0.740641 Vib (Bot) 20 0.208703D+01 0.319528 0.735740 Vib (Bot) 21 0.185333D+01 0.267952 0.616983 Vib (Bot) 22 0.180872D+01 0.257370 0.592617 Vib (Bot) 23 0.173892D+01 0.240279 0.553264 Vib (Bot) 24 0.168667D+01 0.227029 0.522755 Vib (Bot) 25 0.162976D+01 0.212124 0.488433 Vib (Bot) 26 0.157797D+01 0.198100 0.456141 Vib (Bot) 27 0.152632D+01 0.183645 0.422858 Vib (Bot) 28 0.149916D+01 0.175849 0.404908 Vib (Bot) 29 0.139522D+01 0.144644 0.333055 Vib (Bot) 30 0.123461D+01 0.091529 0.210754 Vib (Bot) 31 0.119726D+01 0.078188 0.180034 Vib (Bot) 32 0.115777D+01 0.063621 0.146492 Vib (Bot) 33 0.113930D+01 0.056637 0.130411 Vib (Bot) 34 0.111081D+01 0.045638 0.105086 Vib (Bot) 35 0.104163D+01 0.017711 0.040782 Vib (Bot) 36 0.100968D+01 0.004184 0.009635 Vib (Bot) 37 0.953334D+00 -0.020755 -0.047790 Vib (Bot) 38 0.928606D+00 -0.032168 -0.074070 Vib (Bot) 39 0.923322D+00 -0.034647 -0.079778 Vib (Bot) 40 0.872789D+00 -0.059091 -0.136062 Vib (Bot) 41 0.865083D+00 -0.062942 -0.144930 Vib (Bot) 42 0.842495D+00 -0.074433 -0.171388 Vib (Bot) 43 0.795609D+00 -0.099300 -0.228648 Vib (Bot) 44 0.754308D+00 -0.122451 -0.281955 Vib (Bot) 45 0.692896D+00 -0.159332 -0.366875 Vib (Bot) 46 0.674636D+00 -0.170930 -0.393582 Vib (Bot) 47 0.654985D+00 -0.183769 -0.423144 Vib (Bot) 48 0.641370D+00 -0.192891 -0.444149 Vib (Bot) 49 0.637371D+00 -0.195607 -0.450403 Vib (Bot) 50 0.615345D+00 -0.210881 -0.485572 Vib (Bot) 51 0.604939D+00 -0.218288 -0.502628 Vib (Bot) 52 0.598578D+00 -0.222879 -0.513198 Vib (Bot) 53 0.573305D+00 -0.241614 -0.556337 Vib (Bot) 54 0.564406D+00 -0.248408 -0.571981 Vib (Bot) 55 0.560221D+00 -0.251641 -0.579424 Vib (Bot) 56 0.548532D+00 -0.260798 -0.600510 Vib (Bot) 57 0.541136D+00 -0.266694 -0.614085 Vib (Bot) 58 0.498024D+00 -0.302750 -0.697107 Vib (Bot) 59 0.479208D+00 -0.319476 -0.735621 Vib (Bot) 60 0.461924D+00 -0.335430 -0.772355 Vib (Bot) 61 0.457740D+00 -0.339381 -0.781454 Vib (Bot) 62 0.451130D+00 -0.345699 -0.796000 Vib (Bot) 63 0.435374D+00 -0.361137 -0.831549 Vib (Bot) 64 0.422590D+00 -0.374081 -0.861352 Vib (Bot) 65 0.400590D+00 -0.397300 -0.914818 Vib (Bot) 66 0.395337D+00 -0.403032 -0.928016 Vib (Bot) 67 0.392735D+00 -0.405901 -0.934621 Vib (Bot) 68 0.384442D+00 -0.415169 -0.955961 Vib (Bot) 69 0.375147D+00 -0.425798 -0.980436 Vib (Bot) 70 0.368628D+00 -0.433411 -0.997967 Vib (Bot) 71 0.365136D+00 -0.437545 -1.007485 Vib (Bot) 72 0.355313D+00 -0.449389 -1.034756 Vib (Bot) 73 0.340480D+00 -0.467908 -1.077399 Vib (Bot) 74 0.338374D+00 -0.470603 -1.083604 Vib (Bot) 75 0.329676D+00 -0.481913 -1.109646 Vib (Bot) 76 0.321902D+00 -0.492276 -1.133507 Vib (Bot) 77 0.312219D+00 -0.505541 -1.164052 Vib (Bot) 78 0.310445D+00 -0.508015 -1.169748 Vib (Bot) 79 0.297555D+00 -0.526433 -1.212157 Vib (Bot) 80 0.284612D+00 -0.545747 -1.256628 Vib (Bot) 81 0.278755D+00 -0.554778 -1.277423 Vib (Bot) 82 0.268849D+00 -0.570491 -1.313604 Vib (Bot) 83 0.252340D+00 -0.598015 -1.376979 Vib (Bot) 84 0.247757D+00 -0.605974 -1.395306 Vib (Bot) 85 0.246154D+00 -0.608794 -1.401799 Vib (Bot) 86 0.237329D+00 -0.624649 -1.438308 Vib (V=0) 0.644062D+25 24.808928 57.124668 Vib (V=0) 1 0.268220D+02 1.428491 3.289222 Vib (V=0) 2 0.199017D+02 1.298890 2.990804 Vib (V=0) 3 0.145651D+02 1.163314 2.678630 Vib (V=0) 4 0.137614D+02 1.138664 2.621870 Vib (V=0) 5 0.999585D+01 0.999820 2.302170 Vib (V=0) 6 0.761736D+01 0.881805 2.030430 Vib (V=0) 7 0.689573D+01 0.838580 1.930902 Vib (V=0) 8 0.666097D+01 0.823537 1.896265 Vib (V=0) 9 0.595752D+01 0.775065 1.784654 Vib (V=0) 10 0.523150D+01 0.718626 1.654697 Vib (V=0) 11 0.482788D+01 0.683757 1.574408 Vib (V=0) 12 0.440759D+01 0.644201 1.483328 Vib (V=0) 13 0.392580D+01 0.593928 1.367569 Vib (V=0) 14 0.375096D+01 0.574142 1.322011 Vib (V=0) 15 0.339731D+01 0.531135 1.222983 Vib (V=0) 16 0.306802D+01 0.486858 1.121032 Vib (V=0) 17 0.299362D+01 0.476197 1.096484 Vib (V=0) 18 0.292237D+01 0.465735 1.072395 Vib (V=0) 19 0.265606D+01 0.424237 0.976843 Vib (V=0) 20 0.264608D+01 0.422604 0.973081 Vib (V=0) 21 0.241959D+01 0.383742 0.883598 Vib (V=0) 22 0.237655D+01 0.375948 0.865651 Vib (V=0) 23 0.230938D+01 0.363494 0.836977 Vib (V=0) 24 0.225922D+01 0.353958 0.815019 Vib (V=0) 25 0.220473D+01 0.343356 0.790607 Vib (V=0) 26 0.215529D+01 0.333507 0.767927 Vib (V=0) 27 0.210613D+01 0.323485 0.744851 Vib (V=0) 28 0.208035D+01 0.318136 0.732534 Vib (V=0) 29 0.198211D+01 0.297128 0.684162 Vib (V=0) 30 0.183201D+01 0.262929 0.605416 Vib (V=0) 31 0.179747D+01 0.254662 0.586380 Vib (V=0) 32 0.176112D+01 0.245789 0.565950 Vib (V=0) 33 0.174419D+01 0.241593 0.556288 Vib (V=0) 34 0.171815D+01 0.235061 0.541248 Vib (V=0) 35 0.165541D+01 0.218907 0.504052 Vib (V=0) 36 0.162670D+01 0.211308 0.486554 Vib (V=0) 37 0.157650D+01 0.197693 0.455205 Vib (V=0) 38 0.155466D+01 0.191636 0.441257 Vib (V=0) 39 0.155001D+01 0.190335 0.438262 Vib (V=0) 40 0.150586D+01 0.177785 0.409366 Vib (V=0) 41 0.149918D+01 0.175855 0.404921 Vib (V=0) 42 0.147969D+01 0.170172 0.391834 Vib (V=0) 43 0.143968D+01 0.158265 0.364419 Vib (V=0) 44 0.140498D+01 0.147669 0.340020 Vib (V=0) 45 0.135446D+01 0.131767 0.303404 Vib (V=0) 46 0.133972D+01 0.127015 0.292463 Vib (V=0) 47 0.132402D+01 0.121894 0.280671 Vib (V=0) 48 0.131324D+01 0.118343 0.272496 Vib (V=0) 49 0.131009D+01 0.117300 0.270094 Vib (V=0) 50 0.129287D+01 0.111556 0.256868 Vib (V=0) 51 0.128483D+01 0.108844 0.250623 Vib (V=0) 52 0.127993D+01 0.107187 0.246808 Vib (V=0) 53 0.126071D+01 0.100615 0.231675 Vib (V=0) 54 0.125403D+01 0.098306 0.226359 Vib (V=0) 55 0.125090D+01 0.097222 0.223861 Vib (V=0) 56 0.124222D+01 0.094198 0.216898 Vib (V=0) 57 0.123677D+01 0.092288 0.212502 Vib (V=0) 58 0.120571D+01 0.081243 0.187069 Vib (V=0) 59 0.119256D+01 0.076480 0.176103 Vib (V=0) 60 0.118072D+01 0.072145 0.166121 Vib (V=0) 61 0.117788D+01 0.071102 0.163719 Vib (V=0) 62 0.117344D+01 0.069460 0.159937 Vib (V=0) 63 0.116299D+01 0.065575 0.150991 Vib (V=0) 64 0.115466D+01 0.062455 0.143808 Vib (V=0) 65 0.114068D+01 0.057164 0.131625 Vib (V=0) 66 0.113741D+01 0.055917 0.128754 Vib (V=0) 67 0.113580D+01 0.055302 0.127336 Vib (V=0) 68 0.113071D+01 0.053352 0.122846 Vib (V=0) 69 0.112509D+01 0.051187 0.117862 Vib (V=0) 70 0.112120D+01 0.049682 0.114398 Vib (V=0) 71 0.111913D+01 0.048881 0.112553 Vib (V=0) 72 0.111339D+01 0.046647 0.107409 Vib (V=0) 73 0.110492D+01 0.043330 0.099772 Vib (V=0) 74 0.110374D+01 0.042865 0.098701 Vib (V=0) 75 0.109890D+01 0.040960 0.094313 Vib (V=0) 76 0.109466D+01 0.039279 0.090444 Vib (V=0) 77 0.108947D+01 0.037217 0.085696 Vib (V=0) 78 0.108854D+01 0.036843 0.084835 Vib (V=0) 79 0.108184D+01 0.034163 0.078664 Vib (V=0) 80 0.107533D+01 0.031542 0.072627 Vib (V=0) 81 0.107245D+01 0.030379 0.069950 Vib (V=0) 82 0.106770D+01 0.028448 0.065504 Vib (V=0) 83 0.106007D+01 0.025333 0.058332 Vib (V=0) 84 0.105802D+01 0.024493 0.056397 Vib (V=0) 85 0.105731D+01 0.024201 0.055726 Vib (V=0) 86 0.105347D+01 0.022621 0.052086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.801155D+09 8.903717 20.501565 Rotational 0.110202D+09 8.042189 18.517824 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001721 0.000000807 -0.000001748 2 6 0.000004355 0.000003689 -0.000004037 3 6 0.000001458 -0.000000875 -0.000002251 4 6 -0.000001631 0.000000759 0.000000192 5 6 0.000000008 0.000001845 -0.000001638 6 1 0.000000915 0.000000453 -0.000000170 7 1 0.000000292 0.000000561 -0.000001241 8 1 0.000000412 0.000001381 -0.000000774 9 1 -0.000000940 0.000001745 -0.000001403 10 8 -0.000001591 0.000000998 0.000001665 11 8 -0.000002253 -0.000007863 0.000001537 12 8 0.000000717 0.000002897 0.000001585 13 1 0.000000749 -0.000000592 -0.000002913 14 8 0.000001273 -0.000001248 -0.000001336 15 1 -0.000000734 0.000002317 -0.000001650 16 6 0.000000358 -0.000001638 0.000000319 17 8 -0.000000758 0.000003708 -0.000001275 18 8 -0.000001282 0.000003218 -0.000000553 19 6 -0.000000878 0.000001948 0.000000381 20 1 -0.000000655 0.000002098 0.000000287 21 1 -0.000000373 0.000001627 -0.000000020 22 1 -0.000000465 0.000000917 -0.000000222 23 6 -0.000000126 0.000001248 0.000000329 24 6 0.000005302 0.000000805 0.000004197 25 6 0.000002216 -0.000000238 -0.000001974 26 6 -0.000000897 0.000001936 -0.000004101 27 6 0.000000712 0.000003949 -0.000001048 28 1 -0.000002138 0.000000733 -0.000000283 29 1 -0.000000416 0.000000918 -0.000000985 30 1 0.000001386 0.000001590 -0.000001270 31 1 -0.000000144 0.000000182 -0.000000548 32 1 -0.000000111 -0.000000885 -0.000001017 33 8 -0.000002115 -0.000000668 -0.000002026 34 8 -0.000003563 0.000001825 -0.000001433 35 8 -0.000002144 0.000000492 0.000000442 36 1 0.000001884 -0.000000114 -0.000001018 37 8 0.000000001 -0.000000931 0.000002311 38 1 0.000001345 0.000001023 -0.000000504 39 6 -0.000003761 -0.000002255 0.000002400 40 8 0.000001391 -0.000000237 -0.000001833 41 8 0.000001314 0.000002325 -0.000000274 42 6 -0.000000686 0.000000774 0.000001274 43 1 -0.000000313 -0.000000263 0.000000706 44 1 -0.000000380 -0.000000500 0.000000892 45 1 -0.000000440 -0.000000122 0.000000741 46 6 0.000002816 0.000000229 0.000000840 47 6 -0.000008442 0.000005271 0.000004584 48 6 0.000003043 0.000000359 0.000001024 49 6 -0.000002585 -0.000000068 0.000001781 50 6 -0.000000565 -0.000003779 0.000000045 51 1 -0.000000968 -0.000000571 -0.000000300 52 1 -0.000001644 -0.000000684 0.000000972 53 1 0.000000374 -0.000000846 0.000000564 54 1 0.000000576 -0.000000165 0.000000334 55 1 0.000000811 -0.000000145 0.000000688 56 8 0.000001786 -0.000006894 -0.000001666 57 8 0.000004506 -0.000002453 -0.000003023 58 8 -0.000001398 -0.000002309 0.000001133 59 1 0.000001277 -0.000000097 0.000000416 60 8 0.000000243 0.000002034 -0.000000965 61 1 -0.000000625 0.000000930 0.000000082 62 6 0.000002071 0.000002167 0.000003126 63 8 -0.000002268 -0.000000404 -0.000000522 64 8 0.000001986 -0.000001450 -0.000001983 65 6 0.000001115 -0.000000474 -0.000001724 66 1 0.000000409 -0.000000702 -0.000000712 67 1 0.000000632 -0.000000204 -0.000000483 68 1 0.000000591 -0.000000228 -0.000001145 69 6 -0.000002104 -0.000002617 0.000000607 70 6 -0.000000516 -0.000003425 -0.000003950 71 6 0.000002258 0.000004097 0.000002662 72 6 0.000000579 0.000001577 0.000000551 73 6 0.000001783 -0.000001767 0.000002770 74 1 -0.000001011 -0.000000557 0.000002357 75 1 0.000000610 -0.000000902 -0.000000330 76 1 0.000000315 0.000000307 0.000000566 77 1 -0.000000375 -0.000000779 0.000000403 78 1 0.000000963 -0.000001530 0.000001061 79 8 0.000000055 -0.000003812 0.000000646 80 8 -0.000000959 -0.000002417 -0.000001941 81 1 0.000001395 -0.000000581 0.000003265 82 8 -0.000004189 -0.000002856 0.000001834 83 1 0.000001447 0.000000086 -0.000000549 84 8 -0.000003967 -0.000004558 -0.000000010 85 1 0.000001837 0.000002761 0.000000125 86 6 0.000001462 0.000002982 -0.000001201 87 8 -0.000001177 -0.000001572 0.000004229 88 8 -0.000000963 -0.000002091 0.000003094 89 1 -0.000000198 -0.000002201 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008442 RMS 0.000001965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Sat Mar 29 15:38:38 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000005782 RMS 0.000001030 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 --- 0.00072 0.00168 0.00178 0.00185 0.00216 Eigenvalues --- 0.00219 0.00247 0.00252 0.00274 0.00283 Eigenvalues --- 0.00371 0.00398 0.00457 0.00487 0.00556 Eigenvalues --- 0.00573 0.00588 0.00669 0.00701 0.00719 Eigenvalues --- 0.00763 0.00786 0.00809 0.00976 0.01165 Eigenvalues --- 0.01231 0.01246 0.01297 0.01450 0.01492 Eigenvalues --- 0.01543 0.01771 0.01901 0.02103 0.02334 Eigenvalues --- 0.02364 0.02371 0.02687 0.02816 0.02880 Eigenvalues --- 0.03256 0.03515 0.03605 0.03653 0.03784 Eigenvalues --- 0.03916 0.04267 0.04354 0.04370 0.04440 Eigenvalues --- 0.04657 0.04690 0.04785 0.04880 0.04910 Eigenvalues --- 0.04930 0.05029 0.05055 0.05150 0.05263 Eigenvalues --- 0.05361 0.05521 0.05530 0.05555 0.05692 Eigenvalues --- 0.05847 0.05891 0.05947 0.06022 0.06132 Eigenvalues --- 0.06192 0.06265 0.06356 0.06452 0.06508 Eigenvalues --- 0.06556 0.06599 0.06683 0.06990 0.07079 Eigenvalues --- 0.07116 0.07125 0.07169 0.07318 0.07347 Eigenvalues --- 0.07454 0.07705 0.07755 0.07775 0.07983 Eigenvalues --- 0.08390 0.08401 0.08590 0.08596 0.08758 Eigenvalues --- 0.08834 0.08847 0.08872 0.08986 0.09086 Eigenvalues --- 0.09371 0.09913 0.10023 0.11056 0.11243 Eigenvalues --- 0.11521 0.11969 0.12461 0.12734 0.12880 Eigenvalues --- 0.12997 0.13044 0.13152 0.13168 0.13346 Eigenvalues --- 0.14490 0.15559 0.15678 0.15928 0.16122 Eigenvalues --- 0.16449 0.16731 0.16805 0.17053 0.17157 Eigenvalues --- 0.17582 0.17780 0.18090 0.18210 0.18393 Eigenvalues --- 0.18420 0.18567 0.18813 0.18865 0.18908 Eigenvalues --- 0.18986 0.19083 0.19127 0.19211 0.19265 Eigenvalues --- 0.19352 0.19466 0.19750 0.19771 0.19904 Eigenvalues --- 0.19942 0.20083 0.20161 0.20286 0.20611 Eigenvalues --- 0.20935 0.21015 0.21161 0.21268 0.21500 Eigenvalues --- 0.22204 0.22405 0.22602 0.22773 0.23004 Eigenvalues --- 0.23556 0.23717 0.24095 0.24291 0.24426 Eigenvalues --- 0.24449 0.24915 0.24967 0.25232 0.25516 Eigenvalues --- 0.25656 0.25796 0.26102 0.26417 0.26494 Eigenvalues --- 0.26720 0.27531 0.27935 0.28540 0.29834 Eigenvalues --- 0.30287 0.30450 0.30774 0.31035 0.31258 Eigenvalues --- 0.31464 0.31675 0.31827 0.32031 0.32210 Eigenvalues --- 0.32348 0.32418 0.32477 0.32741 0.32944 Eigenvalues --- 0.32982 0.33317 0.33345 0.33424 0.33520 Eigenvalues --- 0.33695 0.33735 0.33845 0.33952 0.34147 Eigenvalues --- 0.34318 0.34376 0.34494 0.34579 0.34646 Eigenvalues --- 0.34689 0.34887 0.34901 0.35117 0.35182 Eigenvalues --- 0.35271 0.35570 0.35996 0.36348 0.36461 Eigenvalues --- 0.36549 0.36609 0.36895 0.37045 0.37134 Eigenvalues --- 0.37771 0.37909 0.38225 0.38348 0.38454 Eigenvalues --- 0.38624 0.39204 0.40147 0.40464 0.40803 Eigenvalues --- 0.41042 0.42369 0.42438 0.42744 0.45183 Eigenvalues --- 0.46081 0.46803 0.46861 0.47244 0.48663 Eigenvalues --- 0.49137 0.49427 0.49720 0.49724 0.50044 Eigenvalues --- 0.50455 0.50510 0.50589 0.56637 0.58239 Eigenvalues --- 0.61999 0.70701 0.87704 0.88296 0.88688 Eigenvalues --- 0.89278 Angle between quadratic step and forces= 75.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021902 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.45D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R2 2.58251 0.00000 0.00000 0.00000 0.00000 2.58251 R3 2.84830 0.00000 0.00000 0.00000 0.00000 2.84831 R4 2.90616 0.00000 0.00000 0.00000 0.00000 2.90616 R5 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R6 2.69098 0.00000 0.00000 0.00001 0.00001 2.69099 R7 2.67800 0.00000 0.00000 -0.00002 -0.00002 2.67798 R8 2.89873 0.00000 0.00000 0.00001 0.00001 2.89874 R9 2.07806 0.00000 0.00000 0.00000 0.00000 2.07805 R10 2.66446 0.00000 0.00000 0.00001 0.00001 2.66447 R11 2.83956 0.00000 0.00000 0.00000 0.00000 2.83956 R12 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R13 2.71606 0.00000 0.00000 0.00000 0.00000 2.71606 R14 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R15 2.71276 0.00000 0.00000 0.00001 0.00001 2.71277 R16 1.85008 0.00000 0.00000 0.00000 0.00000 1.85008 R17 1.83329 0.00000 0.00000 0.00000 0.00000 1.83329 R18 2.54624 0.00000 0.00000 -0.00001 -0.00001 2.54624 R19 2.28741 0.00000 0.00000 0.00000 0.00000 2.28742 R20 2.72524 0.00000 0.00000 0.00000 0.00000 2.72524 R21 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R22 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R23 2.05935 0.00000 0.00000 0.00000 0.00000 2.05935 R24 2.91021 0.00000 0.00000 0.00000 0.00000 2.91021 R25 2.06987 0.00000 0.00000 -0.00001 -0.00001 2.06987 R26 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R27 2.87833 0.00000 0.00000 0.00000 0.00000 2.87833 R28 2.92234 0.00000 0.00000 -0.00001 -0.00001 2.92233 R29 2.06493 0.00000 0.00000 0.00000 0.00000 2.06494 R30 2.66756 0.00000 0.00000 0.00001 0.00001 2.66757 R31 2.68554 0.00000 0.00000 -0.00001 -0.00001 2.68553 R32 2.89613 0.00000 0.00000 0.00001 0.00001 2.89614 R33 2.07536 0.00000 0.00000 0.00000 0.00000 2.07536 R34 2.68557 0.00000 0.00000 0.00000 0.00000 2.68557 R35 2.95838 0.00000 0.00000 0.00000 0.00000 2.95838 R36 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R37 2.70634 0.00000 0.00000 -0.00001 -0.00001 2.70632 R38 2.05461 0.00000 0.00000 0.00000 0.00000 2.05462 R39 2.71546 0.00000 0.00000 0.00001 0.00001 2.71546 R40 1.83462 0.00000 0.00000 0.00000 0.00000 1.83462 R41 1.84199 0.00000 0.00000 0.00000 0.00000 1.84198 R42 2.52590 0.00000 0.00000 0.00001 0.00001 2.52590 R43 2.29296 0.00000 0.00000 -0.00001 -0.00001 2.29296 R44 2.72249 0.00000 0.00000 0.00000 0.00000 2.72249 R45 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R46 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R47 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R48 2.90207 0.00000 0.00000 0.00002 0.00002 2.90208 R49 2.07606 0.00000 0.00000 -0.00001 -0.00001 2.07605 R50 2.69719 0.00000 0.00000 -0.00001 -0.00001 2.69718 R51 2.87565 0.00000 0.00000 0.00000 0.00000 2.87565 R52 2.93243 0.00000 0.00000 -0.00002 -0.00002 2.93240 R53 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R54 2.69587 -0.00001 0.00000 -0.00003 -0.00003 2.69585 R55 2.66230 0.00000 0.00000 0.00003 0.00003 2.66234 R56 2.89196 0.00000 0.00000 0.00000 0.00000 2.89196 R57 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R58 2.67547 0.00000 0.00000 0.00001 0.00001 2.67548 R59 2.95636 0.00000 0.00000 -0.00001 -0.00001 2.95635 R60 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R61 2.68379 0.00000 0.00000 -0.00001 -0.00001 2.68378 R62 2.06274 0.00000 0.00000 0.00000 0.00000 2.06274 R63 2.70099 0.00000 0.00000 0.00003 0.00003 2.70102 R64 1.83871 0.00000 0.00000 -0.00001 -0.00001 1.83871 R65 1.83845 0.00000 0.00000 0.00000 0.00000 1.83845 R66 2.53875 0.00000 0.00000 -0.00001 -0.00001 2.53874 R67 2.28970 0.00000 0.00000 0.00000 0.00000 2.28970 R68 2.72630 0.00000 0.00000 0.00000 0.00000 2.72630 R69 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R70 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R71 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R72 2.92414 0.00000 0.00000 -0.00003 -0.00003 2.92412 R73 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R74 2.70480 0.00000 0.00000 0.00000 0.00000 2.70480 R75 2.92056 0.00000 0.00000 -0.00002 -0.00002 2.92054 R76 2.91639 0.00000 0.00000 0.00003 0.00003 2.91642 R77 2.07124 0.00000 0.00000 0.00000 0.00000 2.07123 R78 2.75439 0.00000 0.00000 0.00000 0.00000 2.75439 R79 2.59480 0.00000 0.00000 0.00000 0.00000 2.59481 R80 2.90760 0.00000 0.00000 0.00000 0.00000 2.90760 R81 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 R82 2.69124 0.00000 0.00000 -0.00001 -0.00001 2.69122 R83 2.90265 0.00000 0.00000 0.00000 0.00000 2.90266 R84 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R85 2.67183 0.00000 0.00000 -0.00001 -0.00001 2.67183 R86 2.07133 0.00000 0.00000 0.00000 0.00000 2.07132 R87 1.84401 0.00000 0.00000 0.00001 0.00001 1.84401 R88 1.83481 0.00000 0.00000 0.00000 0.00000 1.83480 R89 1.85098 0.00000 0.00000 0.00000 0.00000 1.85098 R90 2.53326 0.00000 0.00000 0.00000 0.00000 2.53327 R91 2.28499 0.00000 0.00000 -0.00001 -0.00001 2.28499 R92 1.85836 0.00000 0.00000 0.00000 0.00000 1.85836 A1 2.16784 0.00000 0.00000 0.00000 0.00000 2.16784 A2 2.11552 0.00000 0.00000 -0.00001 -0.00001 2.11551 A3 1.99934 0.00000 0.00000 0.00001 0.00001 1.99935 A4 1.88822 0.00000 0.00000 -0.00003 -0.00003 1.88819 A5 1.95415 0.00000 0.00000 0.00000 0.00000 1.95415 A6 1.98559 0.00000 0.00000 0.00006 0.00006 1.98565 A7 1.89305 0.00000 0.00000 0.00001 0.00001 1.89306 A8 1.84170 0.00000 0.00000 -0.00001 -0.00001 1.84169 A9 1.89583 0.00000 0.00000 -0.00002 -0.00002 1.89581 A10 1.88935 0.00000 0.00000 -0.00001 -0.00001 1.88934 A11 1.87067 0.00000 0.00000 0.00000 0.00000 1.87067 A12 1.97472 0.00000 0.00000 0.00001 0.00001 1.97473 A13 1.88269 0.00000 0.00000 0.00000 0.00000 1.88269 A14 1.88623 0.00000 0.00000 0.00001 0.00001 1.88624 A15 1.95720 0.00000 0.00000 -0.00001 -0.00001 1.95719 A16 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A17 1.87437 0.00000 0.00000 0.00000 0.00000 1.87437 A18 1.85325 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-0.00003 -0.00003 -2.50251 D170 -0.40259 0.00000 0.00000 -0.00003 -0.00003 -0.40262 D171 -0.42735 0.00000 0.00000 -0.00004 -0.00004 -0.42739 D172 1.66307 0.00000 0.00000 -0.00004 -0.00004 1.66303 D173 -2.52022 0.00000 0.00000 -0.00004 -0.00004 -2.52027 D174 2.39985 0.00000 0.00000 0.00001 0.00001 2.39986 D175 0.28496 0.00000 0.00000 0.00003 0.00003 0.28499 D176 -1.81631 0.00000 0.00000 0.00002 0.00002 -1.81629 D177 2.72347 0.00000 0.00000 0.00012 0.00012 2.72358 D178 -1.48179 0.00000 0.00000 0.00011 0.00011 -1.48168 D179 0.64327 0.00000 0.00000 0.00013 0.00013 0.64340 D180 3.10032 0.00000 0.00000 -0.00001 -0.00001 3.10031 D181 0.01499 0.00000 0.00000 -0.00002 -0.00002 0.01496 D182 -1.06782 0.00000 0.00000 0.00032 0.00032 -1.06750 D183 1.03917 0.00000 0.00000 0.00032 0.00032 1.03949 D184 3.12553 0.00000 0.00000 0.00031 0.00031 3.12584 D185 -2.59204 0.00000 0.00000 -0.00014 -0.00014 -2.59218 D186 1.57072 0.00000 0.00000 -0.00016 -0.00016 1.57056 D187 -0.51434 0.00000 0.00000 -0.00016 -0.00016 -0.51450 D188 1.67086 0.00000 0.00000 -0.00014 -0.00014 1.67072 D189 -0.44957 0.00000 0.00000 -0.00016 -0.00016 -0.44973 D190 -2.53462 0.00000 0.00000 -0.00016 -0.00016 -2.53478 D191 -0.53620 0.00000 0.00000 -0.00016 -0.00016 -0.53636 D192 -2.65663 0.00000 0.00000 -0.00018 -0.00018 -2.65681 D193 1.54150 0.00000 0.00000 -0.00018 -0.00018 1.54132 D194 -0.66589 0.00000 0.00000 0.00016 0.00016 -0.66573 D195 -2.71616 0.00000 0.00000 0.00018 0.00018 -2.71599 D196 1.56805 0.00000 0.00000 0.00016 0.00016 1.56821 D197 2.44757 0.00000 0.00000 -0.00012 -0.00012 2.44746 D198 -0.72246 0.00000 0.00000 -0.00013 -0.00013 -0.72258 D199 -1.76792 0.00000 0.00000 -0.00015 -0.00015 -1.76807 D200 1.34523 0.00000 0.00000 -0.00016 -0.00016 1.34508 D201 0.21151 0.00000 0.00000 -0.00013 -0.00013 0.21138 D202 -2.95852 0.00000 0.00000 -0.00014 -0.00014 -2.95866 D203 1.60768 0.00000 0.00000 -0.00001 -0.00001 1.60767 D204 -0.48969 0.00000 0.00000 -0.00001 -0.00001 -0.48970 D205 -2.56297 0.00000 0.00000 -0.00001 -0.00001 -2.56298 D206 -0.45757 0.00000 0.00000 -0.00003 -0.00003 -0.45760 D207 -2.55495 0.00000 0.00000 -0.00003 -0.00003 -2.55498 D208 1.65496 0.00000 0.00000 -0.00002 -0.00002 1.65494 D209 -2.56124 0.00000 0.00000 -0.00002 -0.00002 -2.56126 D210 1.62457 0.00000 0.00000 -0.00002 -0.00002 1.62455 D211 -0.44870 0.00000 0.00000 -0.00002 -0.00002 -0.44872 D212 1.16579 0.00000 0.00000 -0.00006 -0.00006 1.16573 D213 -0.92346 0.00000 0.00000 -0.00008 -0.00008 -0.92354 D214 -2.96146 0.00000 0.00000 -0.00008 -0.00008 -2.96154 D215 0.58138 0.00000 0.00000 0.00008 0.00008 0.58145 D216 2.71495 0.00000 0.00000 0.00007 0.00007 2.71502 D217 -1.53300 0.00000 0.00000 0.00008 0.00008 -1.53293 D218 -0.61437 0.00000 0.00000 0.00003 0.00003 -0.61434 D219 1.41251 0.00000 0.00000 0.00000 0.00000 1.41251 D220 -2.86347 0.00000 0.00000 0.00000 0.00000 -2.86348 D221 1.47612 0.00000 0.00000 0.00001 0.00001 1.47613 D222 -2.78018 0.00000 0.00000 -0.00002 -0.00002 -2.78020 D223 -0.77298 0.00000 0.00000 -0.00002 -0.00002 -0.77300 D224 -2.69593 0.00000 0.00000 0.00002 0.00002 -2.69591 D225 -0.66904 0.00000 0.00000 -0.00001 -0.00001 -0.66905 D226 1.33816 0.00000 0.00000 -0.00001 -0.00001 1.33814 D227 -2.93494 0.00000 0.00000 0.00005 0.00005 -2.93489 D228 -0.81101 0.00000 0.00000 0.00005 0.00005 -0.81096 D229 1.29167 0.00000 0.00000 0.00006 0.00006 1.29173 D230 -0.99717 0.00000 0.00000 0.00007 0.00007 -0.99710 D231 1.08981 0.00000 0.00000 0.00007 0.00007 1.08988 D232 -3.11440 0.00000 0.00000 0.00006 0.00006 -3.11434 D233 -3.02267 0.00000 0.00000 0.00010 0.00010 -3.02257 D234 -0.93568 0.00000 0.00000 0.00010 0.00010 -0.93558 D235 1.14329 0.00000 0.00000 0.00009 0.00009 1.14338 D236 1.21794 0.00000 0.00000 0.00011 0.00011 1.21804 D237 -2.97827 0.00000 0.00000 0.00011 0.00011 -2.97816 D238 -0.89929 0.00000 0.00000 0.00010 0.00010 -0.89919 D239 1.11091 0.00000 0.00000 -0.00014 -0.00014 1.11077 D240 -1.09860 0.00000 0.00000 -0.00017 -0.00017 -1.09877 D241 3.12990 0.00000 0.00000 -0.00015 -0.00015 3.12975 D242 -0.00767 0.00000 0.00000 0.00005 0.00005 -0.00761 D243 -3.12105 0.00000 0.00000 0.00006 0.00006 -3.12099 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-5.907483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.341 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3666 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5073 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0969 -DE/DX = 0.0 ! ! R6 R(2,10) 1.424 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4171 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5339 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0997 -DE/DX = 0.0 ! ! R10 R(3,12) 1.41 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5026 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0986 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4373 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0846 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4355 -DE/DX = 0.0 ! ! R16 R(12,13) 0.979 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9701 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3474 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2104 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4421 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0919 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0941 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0898 -DE/DX = 0.0 ! ! R24 R(23,27) 1.54 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0953 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4292 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5231 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5464 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0927 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4116 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4211 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5326 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0982 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4211 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5655 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0928 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4321 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0873 -DE/DX = 0.0 ! ! R39 R(34,50) 1.437 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9708 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9747 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3366 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2134 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4407 -DE/DX = 0.0 ! ! R45 R(42,43) 1.0928 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0897 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0927 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5357 -DE/DX = 0.0 ! ! R49 R(46,51) 1.0986 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4273 -DE/DX = 0.0 ! ! R51 R(46,62) 1.5217 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5518 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0922 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4266 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4088 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5304 -DE/DX = 0.0 ! ! R57 R(48,52) 1.098 -DE/DX = 0.0 ! ! R58 R(48,58) 1.4158 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5644 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0962 -DE/DX = 0.0 ! ! R61 R(49,60) 1.4202 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0916 -DE/DX = 0.0 ! ! R63 R(57,73) 1.4293 -DE/DX = 0.0 ! ! R64 R(58,59) 0.973 -DE/DX = 0.0 ! ! R65 R(60,61) 0.9729 -DE/DX = 0.0 ! ! R66 R(62,63) 1.3434 -DE/DX = 0.0 ! ! R67 R(62,64) 1.2117 -DE/DX = 0.0 ! ! R68 R(63,65) 1.4427 -DE/DX = 0.0 ! ! R69 R(65,66) 1.0925 -DE/DX = 0.0 ! ! R70 R(65,67) 1.0924 -DE/DX = 0.0 ! ! R71 R(65,68) 1.0896 -DE/DX = 0.0 ! ! R72 R(69,73) 1.5474 -DE/DX = 0.0 ! ! R73 R(69,74) 1.0962 -DE/DX = 0.0 ! ! R74 R(69,79) 1.4313 -DE/DX = 0.0 ! ! R75 R(69,86) 1.5455 -DE/DX = 0.0 ! ! R76 R(70,71) 1.5433 -DE/DX = 0.0 ! ! R77 R(70,78) 1.0961 -DE/DX = 0.0 ! ! R78 R(70,79) 1.4576 -DE/DX = 0.0 ! ! R79 R(70,80) 1.3731 -DE/DX = 0.0 ! ! R80 R(71,72) 1.5386 -DE/DX = 0.0 ! ! R81 R(71,75) 1.0985 -DE/DX = 0.0 ! ! R82 R(71,82) 1.4241 -DE/DX = 0.0 ! ! R83 R(72,73) 1.536 -DE/DX = 0.0 ! ! R84 R(72,76) 1.0963 -DE/DX = 0.0 ! ! R85 R(72,84) 1.4139 -DE/DX = 0.0 ! ! R86 R(73,77) 1.0961 -DE/DX = 0.0 ! ! R87 R(80,81) 0.9758 -DE/DX = 0.0 ! ! R88 R(82,83) 0.9709 -DE/DX = 0.0 ! ! R89 R(84,85) 0.9795 -DE/DX = 0.0 ! ! R90 R(86,87) 1.3405 -DE/DX = 0.0 ! ! R91 R(86,88) 1.2092 -DE/DX = 0.0 ! ! R92 R(87,89) 0.9834 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.2083 -DE/DX = 0.0 ! ! A2 A(5,1,16) 121.2101 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.5539 -DE/DX = 0.0 ! ! A4 A(3,2,9) 108.1872 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.9648 -DE/DX = 0.0 ! ! A6 A(3,2,11) 113.7659 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.4638 -DE/DX = 0.0 ! ! A8 A(9,2,11) 105.5216 -DE/DX = 0.0 ! ! A9 A(10,2,11) 108.6231 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.2518 -DE/DX = 0.0 ! ! A11 A(2,3,6) 107.1815 -DE/DX = 0.0 ! ! A12 A(2,3,12) 113.143 -DE/DX = 0.0 ! ! A13 A(4,3,6) 107.8703 -DE/DX = 0.0 ! ! A14 A(4,3,12) 108.0729 -DE/DX = 0.0 ! ! A15 A(6,3,12) 112.1395 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.348 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.3935 -DE/DX = 0.0 ! ! A18 A(3,4,14) 106.1832 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.7582 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.5605 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.4207 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.6438 -DE/DX = 0.0 ! ! A23 A(1,5,8) 117.9013 -DE/DX = 0.0 ! ! A24 A(4,5,8) 120.4153 -DE/DX = 0.0 ! ! A25 A(1,10,2) 116.6937 -DE/DX = 0.0 ! ! A26 A(2,11,27) 120.9892 -DE/DX = 0.0 ! ! A27 A(3,12,13) 106.953 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.7573 -DE/DX = 0.0 ! ! A29 A(1,16,17) 119.5084 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.6115 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.8736 -DE/DX = 0.0 ! ! A32 A(16,17,19) 123.2526 -DE/DX = 0.0 ! ! A33 A(17,19,20) 104.8353 -DE/DX = 0.0 ! ! A34 A(17,19,21) 111.2555 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.624 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.1428 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.2124 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.6578 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.1469 -DE/DX = 0.0 ! ! A40 A(27,23,33) 109.5452 -DE/DX = 0.0 ! ! A41 A(27,23,39) 111.4047 -DE/DX = 0.0 ! ! A42 A(28,23,33) 110.2175 -DE/DX = 0.0 ! ! A43 A(28,23,39) 106.0041 -DE/DX = 0.0 ! ! A44 A(33,23,39) 111.4206 -DE/DX = 0.0 ! ! A45 A(25,24,32) 110.9977 -DE/DX = 0.0 ! ! A46 A(25,24,33) 113.164 -DE/DX = 0.0 ! ! A47 A(25,24,34) 106.4292 -DE/DX = 0.0 ! ! A48 A(32,24,33) 105.3188 -DE/DX = 0.0 ! ! A49 A(32,24,34) 109.1344 -DE/DX = 0.0 ! ! A50 A(33,24,34) 111.8151 -DE/DX = 0.0 ! ! A51 A(24,25,26) 109.6096 -DE/DX = 0.0 ! ! A52 A(24,25,29) 108.1408 -DE/DX = 0.0 ! ! A53 A(24,25,35) 112.5968 -DE/DX = 0.0 ! ! A54 A(26,25,29) 108.7277 -DE/DX = 0.0 ! ! A55 A(26,25,35) 106.8003 -DE/DX = 0.0 ! ! A56 A(29,25,35) 110.9019 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.7707 -DE/DX = 0.0 ! ! A58 A(25,26,30) 108.6219 -DE/DX = 0.0 ! ! A59 A(25,26,37) 108.4448 -DE/DX = 0.0 ! ! A60 A(27,26,30) 109.235 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.2155 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.4235 -DE/DX = 0.0 ! ! A63 A(11,27,23) 106.5484 -DE/DX = 0.0 ! ! A64 A(11,27,26) 110.4311 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.2486 -DE/DX = 0.0 ! ! A66 A(23,27,26) 109.5704 -DE/DX = 0.0 ! ! A67 A(23,27,31) 109.6037 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.3613 -DE/DX = 0.0 ! ! A69 A(23,33,24) 113.3897 -DE/DX = 0.0 ! ! A70 A(24,34,50) 115.1538 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.7134 -DE/DX = 0.0 ! ! A72 A(26,37,38) 106.2316 -DE/DX = 0.0 ! ! A73 A(23,39,40) 113.6239 -DE/DX = 0.0 ! ! A74 A(23,39,41) 121.7052 -DE/DX = 0.0 ! ! A75 A(40,39,41) 124.6379 -DE/DX = 0.0 ! ! A76 A(39,40,42) 115.1882 -DE/DX = 0.0 ! ! A77 A(40,42,43) 110.2936 -DE/DX = 0.0 ! ! A78 A(40,42,44) 105.3359 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.3737 -DE/DX = 0.0 ! ! A80 A(43,42,44) 110.7638 -DE/DX = 0.0 ! ! A81 A(43,42,45) 109.2205 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.8114 -DE/DX = 0.0 ! ! A83 A(50,46,51) 107.3892 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.8473 -DE/DX = 0.0 ! ! A85 A(50,46,62) 112.1735 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.4773 -DE/DX = 0.0 ! ! A87 A(51,46,62) 106.5128 -DE/DX = 0.0 ! ! A88 A(56,46,62) 111.2852 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.6811 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.1166 -DE/DX = 0.0 ! ! A91 A(48,47,57) 107.4822 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.5932 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.8085 -DE/DX = 0.0 ! ! A94 A(56,47,57) 110.1964 -DE/DX = 0.0 ! ! A95 A(47,48,49) 109.9456 -DE/DX = 0.0 ! ! A96 A(47,48,52) 107.2275 -DE/DX = 0.0 ! ! A97 A(47,48,58) 112.4021 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.5349 -DE/DX = 0.0 ! ! A99 A(49,48,58) 107.8392 -DE/DX = 0.0 ! ! A100 A(52,48,58) 110.8379 -DE/DX = 0.0 ! ! A101 A(48,49,50) 110.929 -DE/DX = 0.0 ! ! A102 A(48,49,53) 109.2532 -DE/DX = 0.0 ! ! A103 A(48,49,60) 106.673 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.4963 -DE/DX = 0.0 ! ! A105 A(50,49,60) 111.3737 -DE/DX = 0.0 ! ! A106 A(53,49,60) 110.0959 -DE/DX = 0.0 ! ! A107 A(34,50,46) 109.2549 -DE/DX = 0.0 ! ! A108 A(34,50,49) 108.7223 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.532 -DE/DX = 0.0 ! ! A110 A(46,50,49) 110.292 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.0613 -DE/DX = 0.0 ! ! A112 A(49,50,54) 109.9625 -DE/DX = 0.0 ! ! A113 A(46,56,47) 112.3927 -DE/DX = 0.0 ! ! A114 A(47,57,73) 117.2172 -DE/DX = 0.0 ! ! A115 A(48,58,59) 106.3939 -DE/DX = 0.0 ! ! A116 A(49,60,61) 105.8694 -DE/DX = 0.0 ! ! A117 A(46,62,63) 112.8254 -DE/DX = 0.0 ! ! A118 A(46,62,64) 122.6978 -DE/DX = 0.0 ! ! A119 A(63,62,64) 124.3948 -DE/DX = 0.0 ! ! A120 A(62,63,65) 115.2727 -DE/DX = 0.0 ! ! A121 A(63,65,66) 110.3302 -DE/DX = 0.0 ! ! A122 A(63,65,67) 110.2735 -DE/DX = 0.0 ! ! A123 A(63,65,68) 105.3512 -DE/DX = 0.0 ! ! A124 A(66,65,67) 109.2072 -DE/DX = 0.0 ! ! A125 A(66,65,68) 110.8897 -DE/DX = 0.0 ! ! A126 A(67,65,68) 110.7474 -DE/DX = 0.0 ! ! A127 A(73,69,74) 107.8678 -DE/DX = 0.0 ! ! A128 A(73,69,79) 113.3754 -DE/DX = 0.0 ! ! A129 A(73,69,86) 113.1535 -DE/DX = 0.0 ! ! A130 A(74,69,79) 104.9438 -DE/DX = 0.0 ! ! A131 A(74,69,86) 106.7008 -DE/DX = 0.0 ! ! A132 A(79,69,86) 110.212 -DE/DX = 0.0 ! ! A133 A(71,70,78) 110.1155 -DE/DX = 0.0 ! ! A134 A(71,70,79) 109.2411 -DE/DX = 0.0 ! ! A135 A(71,70,80) 113.1286 -DE/DX = 0.0 ! ! A136 A(78,70,79) 107.9015 -DE/DX = 0.0 ! ! A137 A(78,70,80) 108.1468 -DE/DX = 0.0 ! ! A138 A(79,70,80) 108.1578 -DE/DX = 0.0 ! ! A139 A(70,71,72) 111.4469 -DE/DX = 0.0 ! ! A140 A(70,71,75) 108.4701 -DE/DX = 0.0 ! ! A141 A(70,71,82) 107.3949 -DE/DX = 0.0 ! ! A142 A(72,71,75) 109.1379 -DE/DX = 0.0 ! ! A143 A(72,71,82) 110.4057 -DE/DX = 0.0 ! ! A144 A(75,71,82) 109.9495 -DE/DX = 0.0 ! ! A145 A(71,72,73) 110.6241 -DE/DX = 0.0 ! ! A146 A(71,72,76) 106.8666 -DE/DX = 0.0 ! ! A147 A(71,72,84) 111.2494 -DE/DX = 0.0 ! ! A148 A(73,72,76) 106.9946 -DE/DX = 0.0 ! ! A149 A(73,72,84) 114.8139 -DE/DX = 0.0 ! ! A150 A(76,72,84) 105.7739 -DE/DX = 0.0 ! ! A151 A(57,73,69) 108.7714 -DE/DX = 0.0 ! ! A152 A(57,73,72) 111.8269 -DE/DX = 0.0 ! ! A153 A(57,73,77) 109.1006 -DE/DX = 0.0 ! ! A154 A(69,73,72) 107.8926 -DE/DX = 0.0 ! ! A155 A(69,73,77) 109.3294 -DE/DX = 0.0 ! ! A156 A(72,73,77) 109.878 -DE/DX = 0.0 ! ! A157 A(69,79,70) 113.748 -DE/DX = 0.0 ! ! A158 A(70,80,81) 106.5425 -DE/DX = 0.0 ! ! A159 A(71,82,83) 107.0593 -DE/DX = 0.0 ! ! A160 A(72,84,85) 108.0245 -DE/DX = 0.0 ! ! A161 A(69,86,87) 113.3439 -DE/DX = 0.0 ! ! A162 A(69,86,88) 123.6762 -DE/DX = 0.0 ! ! A163 A(87,86,88) 122.9587 -DE/DX = 0.0 ! ! A164 A(86,87,89) 106.6063 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -0.5508 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -178.27 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 177.4284 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -0.2908 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -11.5043 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 170.3959 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 151.3622 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -29.5676 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -30.475 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 148.5951 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 59.9978 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -56.1177 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.7472 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -59.4713 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -175.5868 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 60.2781 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 176.8981 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 60.7826 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -63.3524 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 42.0359 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -77.2704 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 168.5103 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) 97.5319 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -144.0275 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) -27.8951 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 46.0208 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 165.6248 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -76.2353 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 161.6881 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -78.7078 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 39.432 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -76.8634 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 42.7406 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 160.8805 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 78.2407 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -161.9074 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -43.1401 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -18.7026 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 158.9601 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -136.8659 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 40.7967 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 99.7198 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -82.6175 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 162.6043 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 41.7646 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -81.2799 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 146.0464 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -95.0338 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 27.1861 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -23.3599 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 157.563 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -151.3847 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -33.5433 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) 89.3095 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -159.264 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 81.2557 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -39.9832 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 80.586 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -38.8943 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -160.1332 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -43.1531 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -162.6334 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 76.1277 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 71.5529 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -47.3246 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) -164.7174 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 127.6243 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -54.3737 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -114.9597 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 63.0423 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 4.9556 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -177.0424 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 88.3268 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -30.0583 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -152.9469 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -29.8383 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -148.2234 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 88.8879 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -153.0386 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 88.5763 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -34.3123 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) -33.5059 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -154.926 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 86.6678 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) -174.5908 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -54.7405 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) 61.369 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 57.184 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 177.7759 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -65.7706 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 175.2043 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -64.2037 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 52.2498 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -65.0688 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 55.5232 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 171.9767 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 54.2194 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) 174.5761 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -67.1091 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -139.179 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) -22.1134 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 98.6673 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 100.5872 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -142.3472 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) -21.5665 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) -17.8138 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 99.2519 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -139.9675 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 106.1993 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -17.0904 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -136.5766 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 134.4794 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -105.1051 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 15.075 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 178.5072 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) 0.5733 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) 60.8308 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) -179.6086 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) -59.9491 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -159.8681 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 80.6823 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -40.173 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 81.1516 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -38.298 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -159.1532 -DE/DX = 0.0 ! ! D126 D(62,46,50,34) -43.1717 -DE/DX = 0.0 ! ! D127 D(62,46,50,49) -162.6213 -DE/DX = 0.0 ! ! D128 D(62,46,50,54) 76.5234 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 71.5114 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -46.1781 -DE/DX = 0.0 ! ! D131 D(62,46,56,47) -163.6517 -DE/DX = 0.0 ! ! D132 D(50,46,62,63) 143.6018 -DE/DX = 0.0 ! ! D133 D(50,46,62,64) -39.5587 -DE/DX = 0.0 ! ! D134 D(51,46,62,63) -99.1767 -DE/DX = 0.0 ! ! D135 D(51,46,62,64) 77.6629 -DE/DX = 0.0 ! ! D136 D(56,46,62,63) 20.0806 -DE/DX = 0.0 ! ! D137 D(56,46,62,64) -163.0798 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 87.8462 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -29.9661 -DE/DX = 0.0 ! ! D140 D(55,47,48,58) -152.0157 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -29.152 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -146.9642 -DE/DX = 0.0 ! ! D143 D(56,47,48,58) 90.9862 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -151.0228 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 91.1649 -DE/DX = 0.0 ! ! D146 D(57,47,48,58) -30.8847 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -34.4684 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -154.995 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 85.8672 -DE/DX = 0.0 ! ! D150 D(48,47,57,73) -142.7041 -DE/DX = 0.0 ! ! D151 D(55,47,57,73) -21.6532 -DE/DX = 0.0 ! ! D152 D(56,47,57,73) 93.6236 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 57.4924 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 177.0536 -DE/DX = 0.0 ! ! D155 D(47,48,49,60) -63.9646 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 174.4911 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -65.9477 -DE/DX = 0.0 ! ! D158 D(52,48,49,60) 53.034 -DE/DX = 0.0 ! ! D159 D(58,48,49,50) -65.3743 -DE/DX = 0.0 ! ! D160 D(58,48,49,53) 54.1869 -DE/DX = 0.0 ! ! D161 D(58,48,49,60) 173.1686 -DE/DX = 0.0 ! ! D162 D(47,48,58,59) 62.1193 -DE/DX = 0.0 ! ! D163 D(49,48,58,59) -176.5305 -DE/DX = 0.0 ! ! D164 D(52,48,58,59) -57.8582 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -143.1405 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -23.3684 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 96.9465 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 96.8462 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -143.3817 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -23.0668 -DE/DX = 0.0 ! ! D171 D(60,49,50,34) -24.4852 -DE/DX = 0.0 ! ! D172 D(60,49,50,46) 95.2868 -DE/DX = 0.0 ! ! D173 D(60,49,50,54) -144.3982 -DE/DX = 0.0 ! ! D174 D(48,49,60,61) 137.5014 -DE/DX = 0.0 ! ! D175 D(50,49,60,61) 16.3271 -DE/DX = 0.0 ! ! D176 D(53,49,60,61) -104.0671 -DE/DX = 0.0 ! ! D177 D(47,57,73,69) 156.0432 -DE/DX = 0.0 ! ! D178 D(47,57,73,72) -84.9001 -DE/DX = 0.0 ! ! D179 D(47,57,73,77) 36.8566 -DE/DX = 0.0 ! ! D180 D(46,62,63,65) 177.6354 -DE/DX = 0.0 ! ! D181 D(64,62,63,65) 0.8586 -DE/DX = 0.0 ! ! D182 D(62,63,65,66) -61.1818 -DE/DX = 0.0 ! ! D183 D(62,63,65,67) 59.5401 -DE/DX = 0.0 ! ! D184 D(62,63,65,68) 179.0796 -DE/DX = 0.0 ! ! D185 D(74,69,73,57) -148.5129 -DE/DX = 0.0 ! ! D186 D(74,69,73,72) 89.9954 -DE/DX = 0.0 ! ! D187 D(74,69,73,77) -29.4695 -DE/DX = 0.0 ! ! D188 D(79,69,73,57) 95.7334 -DE/DX = 0.0 ! ! D189 D(79,69,73,72) -25.7583 -DE/DX = 0.0 ! ! D190 D(79,69,73,77) -145.2231 -DE/DX = 0.0 ! ! D191 D(86,69,73,57) -30.722 -DE/DX = 0.0 ! ! D192 D(86,69,73,72) -152.2137 -DE/DX = 0.0 ! ! D193 D(86,69,73,77) 88.3214 -DE/DX = 0.0 ! ! D194 D(73,69,79,70) -38.1526 -DE/DX = 0.0 ! ! D195 D(74,69,79,70) -155.6247 -DE/DX = 0.0 ! ! D196 D(86,69,79,70) 89.8425 -DE/DX = 0.0 ! ! D197 D(73,69,86,87) 140.2356 -DE/DX = 0.0 ! ! D198 D(73,69,86,88) -41.3939 -DE/DX = 0.0 ! ! D199 D(74,69,86,87) -101.2943 -DE/DX = 0.0 ! ! D200 D(74,69,86,88) 77.0762 -DE/DX = 0.0 ! ! D201 D(79,69,86,87) 12.1187 -DE/DX = 0.0 ! ! D202 D(79,69,86,88) -169.5108 -DE/DX = 0.0 ! ! D203 D(78,70,71,72) 92.1133 -DE/DX = 0.0 ! ! D204 D(78,70,71,75) -28.0573 -DE/DX = 0.0 ! ! D205 D(78,70,71,82) -146.8474 -DE/DX = 0.0 ! ! D206 D(79,70,71,72) -26.2171 -DE/DX = 0.0 ! ! D207 D(79,70,71,75) -146.3877 -DE/DX = 0.0 ! ! D208 D(79,70,71,82) 94.8222 -DE/DX = 0.0 ! ! D209 D(80,70,71,72) -146.7481 -DE/DX = 0.0 ! ! D210 D(80,70,71,75) 93.0812 -DE/DX = 0.0 ! ! D211 D(80,70,71,82) -25.7088 -DE/DX = 0.0 ! ! D212 D(71,70,79,69) 66.7951 -DE/DX = 0.0 ! ! D213 D(78,70,79,69) -52.9103 -DE/DX = 0.0 ! ! D214 D(80,70,79,69) -169.6791 -DE/DX = 0.0 ! ! D215 D(71,70,80,81) 33.3105 -DE/DX = 0.0 ! ! D216 D(78,70,80,81) 155.5552 -DE/DX = 0.0 ! ! D217 D(79,70,80,81) -87.8347 -DE/DX = 0.0 ! ! D218 D(70,71,72,73) -35.2009 -DE/DX = 0.0 ! ! D219 D(70,71,72,76) 80.9311 -DE/DX = 0.0 ! ! D220 D(70,71,72,84) -164.0649 -DE/DX = 0.0 ! ! D221 D(75,71,72,73) 84.5754 -DE/DX = 0.0 ! ! D222 D(75,71,72,76) -159.2926 -DE/DX = 0.0 ! ! D223 D(75,71,72,84) -44.2886 -DE/DX = 0.0 ! ! D224 D(82,71,72,73) -154.4654 -DE/DX = 0.0 ! ! D225 D(82,71,72,76) -38.3334 -DE/DX = 0.0 ! ! D226 D(82,71,72,84) 76.6707 -DE/DX = 0.0 ! ! D227 D(70,71,82,83) -168.1597 -DE/DX = 0.0 ! ! D228 D(72,71,82,83) -46.4672 -DE/DX = 0.0 ! ! D229 D(75,71,82,83) 74.0071 -DE/DX = 0.0 ! ! D230 D(71,72,73,57) -57.1336 -DE/DX = 0.0 ! ! D231 D(71,72,73,69) 62.4417 -DE/DX = 0.0 ! ! D232 D(71,72,73,77) -178.4418 -DE/DX = 0.0 ! ! D233 D(76,72,73,57) -173.186 -DE/DX = 0.0 ! ! D234 D(76,72,73,69) -53.6107 -DE/DX = 0.0 ! ! D235 D(76,72,73,77) 65.5058 -DE/DX = 0.0 ! ! D236 D(84,72,73,57) 69.7827 -DE/DX = 0.0 ! ! D237 D(84,72,73,69) -170.642 -DE/DX = 0.0 ! ! D238 D(84,72,73,77) -51.5255 -DE/DX = 0.0 ! ! D239 D(71,72,84,85) 63.6506 -DE/DX = 0.0 ! ! D240 D(73,72,84,85) -62.9454 -DE/DX = 0.0 ! ! D241 D(76,72,84,85) 179.3302 -DE/DX = 0.0 ! ! D242 D(69,86,87,89) -0.4392 -DE/DX = 0.0 ! ! D243 D(88,86,87,89) -178.8231 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:38:39 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP27\Freq\RB3LYP\6-31G(d)\C27H38O24\DMENDIVE\29-Mar-2014\0 \\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\GalacEster4d_Geom5_AM1_BOMD_S0_MxPts500_StpSz32500_Micro0_Seed1-0 in put0323.dat, no previous checkpoint file, 21/03/2014\\0,1\C,-7.5642213 519,0.1052505164,0.8992044258\C,-5.9776715338,0.237115247,-0.864112096 5\C,-6.6086517605,1.581781889,-1.2625947441\C,-8.1296185502,1.46539656 84,-1.1010477109\C,-8.4676247732,0.8209480703,0.2136169861\H,-6.393615 2546,1.7379841363,-2.3296529156\H,-8.5420635431,2.4831369761,-1.132673 527\H,-9.4490678796,0.9558694575,0.654995048\H,-6.3795707224,-0.539345 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0,0.00000052,-0.00000199,0.00000145,0.00000198,-0.00000111,0.00000047, 0.00000172,-0.00000041,0.00000070,0.00000071,-0.00000063,0.00000020,0. 00000048,-0.00000059,0.00000023,0.00000115,0.00000210,0.00000262,-0.00 000061,0.00000052,0.00000343,0.00000395,-0.00000226,-0.00000410,-0.000 00266,-0.00000058,-0.00000158,-0.00000055,-0.00000178,0.00000177,-0.00 000277,0.00000101,0.00000056,-0.00000236,-0.00000061,0.00000090,0.0000 0033,-0.00000032,-0.00000031,-0.00000057,0.00000037,0.00000078,-0.0000 0040,-0.00000096,0.00000153,-0.00000106,-0.00000006,0.00000381,-0.0000 0065,0.00000096,0.00000242,0.00000194,-0.00000139,0.00000058,-0.000003 26,0.00000419,0.00000286,-0.00000183,-0.00000145,-0.00000009,0.0000005 5,0.00000397,0.00000456,0.00000001,-0.00000184,-0.00000276,-0.00000012 ,-0.00000146,-0.00000298,0.00000120,0.00000118,0.00000157,-0.00000423, 0.00000096,0.00000209,-0.00000309,0.00000020,0.00000220,-0.00000103\\\ @ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 14 hours 38 minutes 6.7 seconds. File lengths (MBytes): RWF= 7082 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 29 15:38:39 2014.